diff --git "a/lcms/sirius/compound_identifications.tsv" "b/lcms/sirius/compound_identifications.tsv"
deleted file mode 100644--- "a/lcms/sirius/compound_identifications.tsv"
+++ /dev/null
@@ -1,9928 +0,0 @@
-confidenceRank	structurePerIdRank	formulaRank	#adducts	#predictedFPs	ConfidenceScore	CSI:FingerIDScore	ZodiacScore	SiriusScore	molecularFormula	adduct	InChIkey2D	InChI	name	smiles	xlogp	pubchemids	links	dbflags	ionMass	retentionTimeInSeconds	id	featureId
-1	1	1	1	1	0.9995457940162649	-24.127478293686035	0.9999999999999999	105.57272577691481	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30066	921.4244003390745	11557_sirius_12397	12397
-2	1	1	1	1	0.9995290641603843	-40.30971137416845	0.9999999999999999	109.27431670617557	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30072	942.6637499999999	11890_sirius_12766	12766
-3	1	1	1	1	0.9994907567384297	-42.34532544299041	0.9999999999999999	121.49130188120661	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30085	911.0787499999999	11389_sirius_12209	12209
-4	1	1	1	1	0.9994883508525654	-6.0453836974567245	0.9999999999999999	109.84132352831226	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.254	866.1104330860776	10782_sirius_11553	11553
-5	1	1	1	1	0.9994807305955452	-5.498046740328592	0.9999999999999999	113.68113321971748	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.25349	875.9815508174722	10894_sirius_11666	11666
-6	1	1	1	1	0.9994633089560283	-7.623224988949445	0.9999999999999999	95.36293838690369	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.2541	859.171875	10687_sirius_11452	11452
-7	1	1	1	1	0.9994630802554474	-6.828849014445885	0.9999999999999999	81.75311331780871	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.25393	851.28716796875	10574_sirius_11327	11327
-8	1	1	1	1	0.99945910934925	-4.453009408856814	0.9999999999999999	101.46749819446974	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.25364	884.0944110107422	10997_sirius_11776	11776
-9	1	1	1	1	0.9993965404505587	-6.1660190811788915	0.9999999999999999	50.639689848098406	C25H33NO3	[M + H]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	396.2539	716.7249999999999	8855_sirius_9450	9450
-10	1	1	1	1	0.9993684081987574	-113.05767845963673	0.9999999999999999	116.47017445085419	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30095	956.4975	12140_sirius_13042	13042
-11	1	1	1	1	0.9993608502942943	-109.5884579420409	0.9999999999999999	94.50190948699363	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30051	960.9265009857908	12211_sirius_13122	13122
-12	1	1	1	1	0.9993429211174417	-115.13447464801536	0.9999999999999999	76.88526752441278	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30073	968.8144018554688	12307_sirius_13229	13229
-13	1	1	1	1	0.9992255881283766	-119.43987974723144	0.9999999999999999	84.04160230294308	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30105	950.7638727214933	12040_sirius_12932	12932
-14	1	1	1	1	0.9991992946403989	-23.62033395162409	0.9999999999999999	58.8125378484412	C17H21NO5	[M - H2O + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	302.13949	424.1817431640625	3567_sirius_3682	3682
-15	1	1	1	1	0.9991900876788065	-27.606028549641064	0.9999999999999999	77.2289374376733	C17H21NO5	[M - H2O + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	302.1395	454.33475585937504	3951_sirius_4084	4084
-16	1	1	1	1	0.9991814642217577	-113.2343246944737	0.9999999999999999	86.65597628193586	C27H39NO3	[M + H]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	426.30085	945.1980322265624	11924_sirius_12800	12800
-17	1	1	1	1	0.9991343330050102	-32.26502192307837	0.9999999999999999	99.36973697646482	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.15986	784.7511865234376	9808_sirius_10498	10498
-18	1	1	1	1	0.9991341005905288	-23.4844375940344	0.9999999999999999	115.53868026406676	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.15988	754.3190625	9437_sirius_10092	10092
-19	1	1	1	1	0.9991316721573159	-33.25820780872987	0.9999999999999999	77.53494937249664	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.15978	717.223125	8859_sirius_9454	9454
-20	1	1	1	1	0.9990816755757349	-34.93834161040689	0.9999999999999999	74.09582203834566	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.16016	663.7903195078934	7669_sirius_8131	8131
-21	1	1	1	1	0.9990518028725706	-33.825475556487824	0.9999999999999999	74.68410020771559	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.15983	746.6917250823974	9311_sirius_9952	9952
-22	1	1	1	1	0.9990417151701808	-81.01980245463346	0.9999999999999999	101.9484335872427	C27H39NO3	[M + Na]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	448.28307	950.2092578125	12012_sirius_12902	12902
-23	1	1	1	1	0.9987902223350059	-32.902129531123954	0.9999999999999999	80.50673451676134	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.16018	670.0901478045375	7845_sirius_8328	8328
-24	1	1	1	1	0.998762982077689	-31.198963076650195	0.9999999999999999	91.94145087981052	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.16024	682.7335414841552	8145_sirius_8668	8668
-25	1	1	1	1	0.9985374058229403	-11.052736732316667	0.9999999999999999	116.79897918354035	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19148	727.9115955426109	9057_sirius_9674	9674
-26	1	1	1	1	0.998491057221344	-10.599484648597937	0.9999999999999999	50.407946101684054	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12831	931.6375	11745_sirius_12604	12604
-27	1	1	1	1	0.9984790074849379	-14.691075140153814	0.9999999999999999	63.9129207134838	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.1285	563.379409627013	5701_sirius_5980	5980
-28	1	1	1	1	0.9984697847927686	-10.990198905492822	0.9999999999999999	44.82835261628859	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12866	600.3303125	6399_sirius_6746	6746
-29	1	1	1	1	0.9984499925988977	-1.1247307161920523	0.9999999999999999	71.50559564922389	C11H12N2O2	[M + H]+	QIVBCDIJIAJPQS	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)	Pacitron	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0.719671071	1148;6305;9060;148495;165635;444881;450586;3090777;4099458;5460853;5460842;5460846;5460847;10608299;6923516;6923517;12209732;12209735;12209740;12209741;12209743;12209744;12209745;12209747;12209749;12209751;12209752;12209758;9990558;10998177;10130455;12968609;11063573;10375724;16055314;16055538;18728411;16217284;16217285;22525023;22525024;22525025;25240582;25241001;46783211;51037434;51037435;51037436;54230365;54230366;54230367;59340907;59373185;58478484;58478529;58478567;58478568;58478578;58478580;58478591;58478601;58478603;71752878;71309138;71309644;87528068;88162003;89059443;90793774;101738964;101759576;102176481;101365132;102243993;119077376;118264382;123282542;123759225;122412257;122412258;124202799;132562672;132562673;132562674;132562675;132562676;129716752;129723314;129843791;131698648;129882765;129882951;138986914	HMDB:(929 13609 30396);PubChem class - food;ZINC bio:(ZINC00083315 ZINC00083317);additional;HSDB:(73-22-3);MeSH:(1148 6305 9060);Plantcyc:(D-TRYPTOPHAN TRP);PubMed;NORMAN:(NS00003513);COCONUT:(CNP0167976);KNApSAcK:(1396);Natural Products:(UNPD149555 UNPD173611);PubChem:(1148 6305 9060 148495 165635 444881 450586 3090777 4099458 5460853 5460842 5460846 5460847 10608299 6923516 6923517 12209732 12209735 12209740 12209741 12209743 12209744 12209745 12209747 12209749 12209751 12209752 12209758 9990558 10998177 10130455 12968609 11063573 10375724 16055314 16055538 18728411 16217284 16217285 22525023 22525024 22525025 25240582 25241001 46783211 51037434 51037435 51037436 54230365 54230366 54230367 59340907 59373185 58478484 58478529 58478567 58478568 58478578 58478580 58478591 58478601 58478603 71752878 71309138 71309644 87528068 88162003 89059443 90793774 101738964 101759576 102176481 101365132 102243993 119077376 118264382 123282542 123759225 122412257 122412258 124202799 132562672 132562673 132562674 132562675 132562676 129716752 129723314 129843791 131698648 129882765 129882951 138986914);CHEBI:(57912 32728 27897 32717 32704 64554 32727 57719 16296 32716 32702 16828);PubChem class - bio and metabolites;KEGG:(C00078 C00806 C00525);PubChem class - safety and toxic;YMDB:(998 126);Training Set;PubChem class - drug;Biocyc:(SMA-0000579 TRP D-TRYPTOPHAN)	254798718	205.0975	199.95855128135167	863_sirius_888	888
-30	1	1	1	1	0.9984340982676927	-23.697945258867822	0.9999999999999999	55.002911129569895	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12847	689.880859375	8282_sirius_8827	8827
-31	1	1	1	1	0.9984309909617732	-10.026707550427147	0.9999999999999999	48.31717534623814	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12836	546.5152521097046	5403_sirius_5648	5648
-32	1	1	1	1	0.9983827025575923	-8.656621157899478	0.9999999999999999	52.24613387817607	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12865	645.3189062499999	7392_sirius_7838	7838
-33	1	1	1	1	0.998333574063999	-17.284875765514798	0.9999999999999999	43.43994376902124	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12843	698.191640625	8427_sirius_8985	8985
-34	1	1	1	1	0.9983125281147387	-16.434463426099686	0.9999999999999999	63.3877247929823	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12851	574.5723499425917	5894_sirius_6193	6193
-35	1	1	1	1	0.9982167728572181	-1.1288576037853792	0.9999999999999999	48.37578373476332	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14429	730.354375	9088_sirius_9708	9708
-36	1	1	1	1	0.9980816100897668	-0.9208094784705239	0.9999999999999999	40.263119484429424	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14448	697.86375	8417_sirius_8975	8975
-37	1	1	1	1	0.9980284376652104	-0.8167212921824707	0.9999999999999999	43.123789053857195	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14451	617.0044688196308	6754_sirius_7138	7138
-38	1	1	1	1	0.9980244358902616	-159.08660548939395	0.9999999999999999	40.91636334294427	C11H19N5O2	[M + H]+	ZRJHYOXNWCMGMW	InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)	2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine	C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N	-1.39999998	449095;5288107;9856385;9856386;21778598;137347862	COCONUT:(CNP0281442);KNApSAcK:(16181);Natural Products:(UNPD31188 UNPD135925);PubChem:(449095 5288107 9856385 9856386 21778598 137347862);SuperNatural:(SN00403086 SN00254051);PubChem class - bio and metabolites	19955730	254.1615	96.49840636730194	553_sirius_564	564
-39	1	1	1	1	0.9980235594652734	-0.9745783964228804	0.9999999999999999	44.96183273284133	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14433	606.8548075441715	6547_sirius_6908	6908
-40	1	1	1	1	0.9979742093577381	-0.9829082964762279	0.9999999999999999	41.53701722392127	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.1442	668.7480818939209	7799_sirius_8275	8275
-41	1	1	1	1	0.9979535461424378	-25.088550053350836	0.9999999999999999	34.52871749045062	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12851	681.95125	8155_sirius_8678	8678
-42	1	1	1	1	0.9979210973308773	-1.0722215204268288	0.9999999999999999	44.01928914007893	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14455	624.5691759568983	6932_sirius_7329	7329
-43	1	1	1	1	0.9971962052335099	-15.279976851068668	0.9999999999999999	56.71147978027217	C13H15NO3	[M + H]+	BXBNADAPIHHXJQ	InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2	Tocris-1048	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3	2.0	1370	MeSH:(1370);PubChem class - safety and toxic;PubChem:(1370);PubMed;CHEBI:(109531)	67108966	234.11302	488.00046875	4378_sirius_4540	4540
-44	1	1	1	1	0.9970611569452792	-101.692513658624	0.9999999999999999	49.27294045188874	C27H39NO3	[M + Na]+	KXZKYCRWMZGOMF	InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)	(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	8.39999962	5315491;6324843	COCONUT:(CNP0158107);Natural Products:(UNPD174135);PubChem:(5315491 6324843);SuperNatural:(SN00295508)	3178498	448.28259	921.75875	11563_sirius_12405	12405
-45	1	1	1	1	0.9968788150503984	-3.879902548710123	0.9999999999999999	42.807727586418444	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14444	744.8187499999999	9278_sirius_9917	9917
-46	1	1	1	1	0.9967681835139335	-9.015008227086572	0.9999999999999999	54.27830969026985	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12841	531.0911780929566	5099_sirius_5318	5318
-47	1	1	1	1	0.996541378815114	-2.4408284505947146	0.9999999999999999	52.354068265774444	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13877	545.995703125	5385_sirius_5627	5627
-48	1	1	1	1	0.9960851978175799	-5.142568583612635	0.9999999999999999	64.33450484405306	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13862	748.15	9342_sirius_9985	9985
-49	1	1	1	1	0.9960655489548798	-9.042958597591898	0.9999999999999999	57.26431044698745	C17H19NO3	[M + H3N + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	303.17109	375.00734375	3047_sirius_3135	3135
-50	1	1	1	1	0.9960307926767494	-13.603157049964175	0.9999999999999999	151.81057265323741	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.2485	818.2228124999999	10168_sirius_10893	10893
-51	1	1	1	1	0.9959870117654994	-4.409477848586453	0.9999999999999999	59.417429469003395	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13858	563.9485921879389	5721_sirius_6003	6003
-52	1	1	1	1	0.9959787535476429	-15.953384380960046	0.9999999999999999	96.58673544741484	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26946	888.9774739581346	11102_sirius_11888	11888
-53	1	1	1	1	0.9956658529795431	-11.300448327109414	0.9999999999999999	53.780971524558915	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12833	548.595966055269	5447_sirius_5702	5702
-54	1	1	1	1	0.995664058373195	-3.6018908922538633	0.9999999999999999	50.96667563970531	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13861	719.48875	8896_sirius_9495	9495
-55	1	1	1	1	0.9956118445889282	-16.58693085837349	0.9999999999999999	92.99070298142809	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26943	878.8075	10940_sirius_11715	11715
-56	1	1	1	1	0.995469280191477	-23.461108661100415	0.9999999999999999	118.79441451063796	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26912	899.7869730511707	11222_sirius_12018	12018
-57	1	1	1	1	0.9953586631252179	-24.36587590107679	0.9999999999999999	111.89995687181506	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26976	885.3059033203125	11019_sirius_11801	11801
-58	1	1	1	1	0.9952944372537873	-10.892288612133983	0.9999999999999999	149.3881293621275	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24806	835.940731384625	10358_sirius_11096	11096
-59	1	1	1	1	0.9947903777944985	-34.72223657841698	0.9999999999999999	108.13726121373814	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26938	909.7658837890625	11376_sirius_12194	12194
-60	1	1	1	1	0.9947581883198198	-11.522518232590267	0.9999999999999999	149.603443258139	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24835	848.1348970515015	10512_sirius_11255	11255
-61	1	1	1	1	0.9946332124969125	-16.672415211101804	0.9999999999999999	50.906528366022286	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19108	578.675	5989_sirius_6304	6304
-62	1	1	1	1	0.9944266622912408	-18.410542875914146	0.9999999999999999	149.48068433421386	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19101	744.98	9281_sirius_9920	9920
-63	1	1	1	1	0.9943342957554313	-59.80224767187794	0.9999999999999999	155.7717319873079	C23H35NO	[M + H]+	VPLAVHOOGNSQTN	InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3	null	CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1	6.8206377	""	COCONUT:(CNP0183069);Natural Products:(UNPD127784)	2129920	342.27996	933.147513332367	11750_sirius_12609	12609
-64	1	1	1	1	0.9943057927513115	-7.962656700282223	0.9999999999999999	98.88222100579992	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.23791	826.7821235512952	10273_sirius_11007	11007
-65	1	1	1	1	0.9942726682060563	-3.43216132686545	0.9999999999999999	121.4094247864955	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.22257	795.9464499909682	9907_sirius_10606	10606
-66	1	1	1	1	0.9942586151015811	-8.331952261077973	0.9999999999999999	91.7264848598196	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.2382	818.427516900897	10176_sirius_10904	10904
-67	1	1	1	1	0.9942577551706269	-5.121561309877147	0.9999999999999999	99.5087190747499	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.22234	804.2945732590243	10005_sirius_10715	10715
-68	1	1	1	1	0.9942476607249467	-7.728183093687232	0.9999999999999999	123.58274715081168	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.23802	839.3968640136718	10412_sirius_11155	11155
-69	1	1	1	1	0.994167142033565	-4.503255583693827	0.9999999999999999	103.85423613612276	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.22256	810.9393807220458	10084_sirius_10803	10803
-70	1	1	1	1	0.9941447957318139	-89.63923319541782	0.9999999999999999	52.98761582139972	C11H14N4O2	[M + H]+	NAKUGCPAQTUSBE	InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)	Cyclo(-His-Pro)	C1CC2C(=O)NC(C(=O)N2C1)CC3=CN=CN3	-0.400000006	360579;449094;3085031;7408266;7408684;9816083;67859438;102491877;137705815	COCONUT:(CNP0289471);Natural Products:(UNPD75423 UNPD190141);PubChem:(360579 449094 3085031 7408266 7408684 9816083 67859438 102491877 137705815);ZINC bio:(ZINC04899569 ZINC04899848 ZINC04899849 ZINC08586036);PubChem class - bio and metabolites;MeSH:(449094);PubMed	18915398	235.11936	75.43406250000001	414_sirius_423	423
-71	1	1	1	1	0.9940965403395616	-17.67647761206356	0.9999999999999999	103.82539148713907	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19094	719.091521646496	8894_sirius_9492	9492
-72	1	1	1	1	0.9940359566427002	-5.073684493581358	0.9999999999999999	73.16594418546592	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.22274	821.774375	10214_sirius_10946	10946
-73	1	1	1	1	0.9939129174489129	-10.803106803911573	0.9999999999999999	98.47098078649745	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.23807	812.8496764087677	10093_sirius_10812	10812
-74	1	1	1	1	0.9938042861104612	-32.467672217108685	0.9999999999999999	96.05763910159381	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26978	846.7574118370189	10518_sirius_11262	11262
-75	1	1	1	1	0.993627087788172	-75.82421354139707	0.9999999999999999	66.49930907373489	C19H21NO3	[M + H]+	DLKOUKNODPCIHZ	InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.82901597	10244953;91274708;101878852	COCONUT:(CNP0136210);HMDB:(34371);Natural Products:(UNPD24277);PubChem:(10244953 91274708 101878852);SuperNatural:(SN00163348 SN00163350 SN00163352 SN00158961 SN00163346);PubChem class - bio and metabolites;PubMed	19955786	312.1602	705.85375	8587_sirius_9159	9159
-76	1	1	1	1	0.9935605815521544	-41.5049068129581	0.9999999999999999	121.64465495249507	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26919	861.97171875	10729_sirius_11496	11496
-77	1	1	1	1	0.9935040542477084	-11.999839260721025	0.9999999999999999	87.83430636769495	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12821	496.37127363179	4492_sirius_4662	4662
-78	1	1	1	1	0.9934488369050292	-26.11981710181938	0.9999999999999999	138.30727038765295	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19114	750.70375	9393_sirius_10044	10044
-79	1	1	1	1	0.9934135645804427	-56.12230779082433	0.9999999999999999	80.64504311138367	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25382	817.437057056427	10155_sirius_10878	10878
-80	1	1	1	1	0.9932676535604343	-39.84419737024328	0.9999999999999999	105.56429109116525	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26906	856.7220897188206	10656_sirius_11416	11416
-81	1	1	1	1	0.9932315976897099	-16.095767075620746	0.9999999999999999	94.34749737765632	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19118	616.3499999999999	6737_sirius_7117	7117
-82	1	1	1	1	0.9929563109506724	-132.87177353461493	0.9999999999999999	59.22683329335779	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31226	746.6134229045826	9301_sirius_9942	9942
-83	1	1	1	1	0.9929364050906968	-66.27753613756384	0.9999999999999999	80.82383607010225	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25424	809.8007128906249	10057_sirius_10773	10773
-84	1	1	1	1	0.992901800938794	-109.14957436390901	5.025125628140704E-4	31.710413116227443	C15H22N4O3	[M + H]+	UBMDAKWARMURDL	InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)	feruloylagmatine	COC1=C(C=CC(=C1)C=CC(=O)NCCCCN=C(N)N)O	0.971612275	46173375;46173376;54344714;91825723	HMDB:(37107);SuperNatural:(SN00351778);MeSH:(46173376);Plantcyc:(CPD-12236);PubMed;COCONUT:(CNP0306244);Natural Products:(UNPD63430);PubChem:(46173375 46173376 54344714 91825723);CHEBI:(86091 75544 86093);PubChem class - bio and metabolites;KEGG:(C18325);Training Set;Biocyc:(CPD-12236)	20105582	307.17698	194.75625	788_sirius_808	808
-85	1	1	1	1	0.9928925576414294	-2.3532694942326904	0.9999999999999999	42.988109996153426	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14421	736.1856250000001	9164_sirius_9791	9791
-86	1	1	1	1	0.9927799854516901	-69.5081065795281	0.9999999999999999	37.355331551262616	C16H24N4O3	[M + H]+	CCZXUYRSGKPBHZ	InChI=1S/C16H24N4O3/c1-22-13-7-5-12(11-14(13)23-2)6-8-15(21)19-9-3-4-10-20-16(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,21)(H4,17,18,20)	null	COC1=C(C=C(C=C1)C=CC(=O)NCCCCN=C(N)N)OC	1.38134074	10245456;101041564	COCONUT:(CNP0112796);Natural Products:(UNPD29083);PubChem:(10245456 101041564);SuperNatural:(SN00279557);PubMed;KEGG Mine	8593113154	321.19263	258.89080078125005	1430_sirius_1468	1468
-87	1	1	1	1	0.9927044803747015	-9.78674206161624	0.9999999999999999	64.46409463672325	C13H18N2O2	[M + H]+	CJHDBEPXEKGBDW	InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)	p-Coumaroylputrescine	C1=CC(=CC=C1C=CC(=O)NCCCCN)O	1.0	133420;6439562;131751428	COCONUT:(CNP0192876);HMDB:(33461 139874);Natural Products:(UNPD126780 UNPD226486);PubChem:(133420 6439562 131751428);SuperNatural:(SN00253918);CHEBI:(70431);PubChem class - bio and metabolites;KEGG:(C18326);PubMed	19956074	235.14442	178.9909375	702_sirius_722	722
-88	1	1	1	1	0.9926150177561147	-108.74748533738317	0.13417085427135678	34.590818433464634	C15H22N4O3	[M + H]+	UBMDAKWARMURDL	InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)	feruloylagmatine	COC1=C(C=CC(=C1)C=CC(=O)NCCCCN=C(N)N)O	0.971612275	46173375;46173376;54344714;91825723	HMDB:(37107);SuperNatural:(SN00351778);MeSH:(46173376);Plantcyc:(CPD-12236);PubMed;COCONUT:(CNP0306244);Natural Products:(UNPD63430);PubChem:(46173375 46173376 54344714 91825723);CHEBI:(86091 75544 86093);PubChem class - bio and metabolites;KEGG:(C18325);Training Set;Biocyc:(CPD-12236)	20105582	307.17692	217.308603515625	980_sirius_1007	1007
-89	1	1	1	1	0.992445176576358	-3.3031894121878724	0.9999999999999999	48.603273788900424	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14456	470.64375	4144_sirius_4289	4289
-90	1	1	1	1	0.9924445810854869	-45.943486380535354	0.9999999999999999	102.95990757045485	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.17598	675.2612959236764	8020_sirius_8527	8527
-91	1	1	1	1	0.9924393793092632	-3.324236526512712	0.9999999999999999	46.97210149446259	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14475	509.4396875	4653_sirius_4840	4840
-92	1	1	1	1	0.9924238831773329	-12.73555552883145	0.9999999999999999	58.848754413256884	C17H23NO4	[M + H]+	GGOVLAUMYLPYAZ	InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)piperidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2	2.5999999	1051540;120500	COCONUT:(CNP0286424);Natural Products:(UNPD15223);PubChem:(1051540 120500);SuperNatural:(SN00271254);PubChem class - safety and toxic;PubMed	70287426	306.17054	534.3653331894986	5160_sirius_5384	5384
-93	1	1	1	1	0.9922630435531978	-16.286133996944294	0.9999999999999999	65.17681899954707	C21H25NO3	[M + H]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	340.19106	637.78	7232_sirius_7664	7664
-94	1	1	1	1	0.9922601038613623	-46.264719740722825	0.9999999999999999	143.4647987384606	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.1761	693.4510658197419	8340_sirius_8893	8893
-95	1	1	1	1	0.9920839652750519	-143.33682698706764	0.9999999999999999	87.49237129778447	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.3122	783.9374086625587	9805_sirius_10495	10495
-96	1	5	1	5	0.9920704972539311	-7.896912953537047	0.023115577889447236	11.748649525730798	C27H46O9	[M + Na]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	537.30388	728.9427550133976	9056_sirius_9672	9672
-97	1	1	1	1	0.9919582076865866	-36.72059349936986	0.9999999999999999	118.2901472282008	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26392	915.6099624729156	11447_sirius_12275	12275
-98	1	1	1	1	0.9918906510916256	-70.80653627303421	0.9999999999999999	123.22098339326587	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.17543	669.6176470241933	7800_sirius_8276	8276
-99	1	1	1	1	0.9915196359411025	-1.7854186976010915	0.9999999999999999	48.7150907812542	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14429	721.99375	8932_sirius_9537	9537
-100	1	1	1	1	0.9913480994527393	-8.175529692793326	0.9999999999999999	59.46430598255744	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11261	484.20402398287774	4321_sirius_4477	4477
-101	1	1	1	1	0.991238480239182	-49.35528981270122	0.9999999999999999	115.96896563187829	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.2639	923.8002180696112	11596_sirius_12442	12442
-102	1	1	1	1	0.9911009209694623	-45.519093231663476	0.9999999999999999	101.60755541765359	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26381	931.1282849503859	11737_sirius_12596	12596
-103	1	1	1	1	0.9910970568981563	-135.3659613772344	0.9999999999999999	82.74802016239693	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31246	808.4961025210284	10037_sirius_10749	10749
-104	1	1	1	1	0.9908264365693268	-94.49934504340368	0.9999999999999999	72.56407835517005	C27H41NO3	[M + H]+	FEZQSZONRKTTRN	InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29)	(2E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.89999962	5315492;6324844	COCONUT:(CNP0323364);Natural Products:(UNPD85297);PubChem:(5315492 6324844);SuperNatural:(SN00266075)	3178498	428.31678	969.6260546875001	12323_sirius_13245	13245
-105	1	1	1	1	0.9907903957599337	-5.965243586516343	0.9999999999999999	167.91529702824346	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26375	891.7745426300505	11120_sirius_11906	11906
-106	1	1	1	1	0.9906546381774136	-82.27612767125085	0.9994974874371858	50.98683033704234	C15H20N2O6	[M + H]+	SLOQSNHEHSCLGS	InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)	1,2,3,4-Tetrahydroquinoxalin-2,3-dione, 1-ribityl-6,7-dimethyl-	CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O	-1.20000005	605462;12997612	COCONUT:(CNP0236289);Natural Products:(UNPD108765 UNPD216725);PubChem:(605462 12997612)	2129922	325.1403	244.79234375	1251_sirius_1283	1283
-107	1	1	1	1	0.9904533209089541	-61.264345605148776	0.9999999999999999	148.77325283309463	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.17542	684.2790625	8183_sirius_8718	8718
-108	1	1	1	1	0.9903876882179543	-46.60890606042626	0.9999999999999999	120.52522251008918	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26381	904.5217729759215	11300_sirius_12110	12110
-109	1	1	2	2	0.9903688740233503	-57.33529383484486	0.9999999999999999	95.68804506527133	C17H21NO5	[M + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	320.14999	392.47085937500003	3245_sirius_3343	3343
-110	1	1	1	1	0.9903062629998373	-17.688106468081056	0.9999999999999999	65.94318617176855	C17H23NO4	[M + H]+	GGOVLAUMYLPYAZ	InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)piperidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2	2.5999999	1051540;120500	COCONUT:(CNP0286424);Natural Products:(UNPD15223);PubChem:(1051540 120500);SuperNatural:(SN00271254);PubChem class - safety and toxic;PubMed	70287426	306.17052	512.1427539062499	4702_sirius_4893	4893
-111	1	1	1	1	0.9899105791001344	-46.16932857463965	0.9999999999999999	96.11622720441208	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.23793	797.053699783045	9925_sirius_10630	10630
-112	1	1	1	1	0.9894161809736355	-33.55744636463409	0.9999999999999999	34.59984032519144	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12854	708.515	8625_sirius_9197	9197
-113	1	1	1	1	0.989320735417433	-14.744661873262956	0.9999999999999999	29.25905349347922	C13H18N2O2	[M + H]+	CJHDBEPXEKGBDW	InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)	p-Coumaroylputrescine	C1=CC(=CC=C1C=CC(=O)NCCCCN)O	1.0	133420;6439562;131751428	COCONUT:(CNP0192876);HMDB:(33461 139874);Natural Products:(UNPD126780 UNPD226486);PubChem:(133420 6439562 131751428);SuperNatural:(SN00253918);CHEBI:(70431);PubChem class - bio and metabolites;KEGG:(C18326);PubMed	19956074	235.14446	195.0482861328125	790_sirius_810	810
-114	1	1	1	1	0.9891665800886913	-170.8372017327339	0.9999999999999999	86.9146556808543	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31237	754.7407434082031	9445_sirius_10100	10100
-115	1	1	1	1	0.9890432502932294	-10.45382779218799	0.9999999999999999	124.3038730933339	C27H50O9	[M + H3N + H]+	NFWYGIXMHGBINM	InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h9-10,21-22,24-29,31-33H,2-8,11-20H2,1H3	[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	4.69999981	21776200;46905225;53483073;101082974;101082975;101122535	COCONUT:(CNP0309531);Natural Products:(UNPD67233);PubChem:(21776200 46905225 53483073 101082974 101082975 101122535);SuperNatural:(SN00256672)	3178498	536.3803	845.7075	10507_sirius_11250	11250
-116	1	1	1	1	0.9887780054869999	-95.06863493391016	0.9999999999999999	106.27614188933185	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26923	862.2686955973745	10734_sirius_11501	11501
-117	1	1	1	1	0.9884562943952613	-62.78014015831707	0.9999999999999999	130.94987035605314	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26398	937.9534755920639	11836_sirius_12705	12705
-118	1	1	1	1	0.9883169162158114	-67.99777906467227	0.9999999999999999	153.58812264984118	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26952	903.01	11289_sirius_12098	12098
-119	1	1	1	1	0.98806852848549	-183.31901218834093	0.9999999999999999	76.09983537699385	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31239	765.0937979125977	9566_sirius_10231	10231
-120	1	1	1	1	0.9880054879168568	-36.783990756692795	0.9999999999999999	92.46730776143237	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.301	909.318125	11367_sirius_12182	12182
-121	1	1	1	1	0.9878913476851725	-69.7794499986051	0.9999999999999999	142.65217925294962	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26393	945.0486316647566	11938_sirius_12817	12817
-122	1	1	1	1	0.9877905190168864	-15.93115628414874	0.9999999999999999	58.03928135808938	C17H23NO4	[M + H]+	GGOVLAUMYLPYAZ	InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)piperidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2	2.5999999	1051540;120500	COCONUT:(CNP0286424);Natural Products:(UNPD15223);PubChem:(1051540 120500);SuperNatural:(SN00271254);PubChem class - safety and toxic;PubMed	70287426	306.17058	503.27015228271483	4586_sirius_4766	4766
-123	1	1	1	1	0.9877794180727447	-132.5080808724211	0.9999999999999999	80.6414988918441	C27H41NO3	[M + H]+	FEZQSZONRKTTRN	InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29)	(2E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.89999962	5315492;6324844	COCONUT:(CNP0323364);Natural Products:(UNPD85297);PubChem:(5315492 6324844);SuperNatural:(SN00266075)	3178498	428.3165	980.5050000000001	12479_sirius_13427	13427
-124	1	1	1	1	0.9875088176001334	-45.22079564897455	0.9999999999999999	81.62476503897015	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26388	892.1732861328124	11117_sirius_11903	11903
-125	1	1	1	1	0.9873925579377592	-27.72816595532352	0.9999999999999999	88.85932704819454	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12822	393.2490625	3254_sirius_3352	3352
-126	1	1	1	1	0.9869228440373671	-9.67007582673809	0.9999999999999999	50.74564971217636	C13H15NO	[M + H]+	JSIGICUAXLIURX	InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2	1-Cinnamoylpyrrolidine	C1CCN(C1)C(=O)C=CC2=CC=CC=C2	2.55256176	2056198;583163;765514	COCONUT:(CNP0192642);HMDB:(38835);Natural Products:(UNPD10339 UNPD63344 UNPD224211);PubChem:(2056198 583163 765514);SuperNatural:(SN00366361 SN00289966);PubChem class - bio and metabolites;PubMed	19955786	202.12289	497.3914944822475	4523_sirius_4697	4697
-127	1	1	1	1	0.9869083159860744	-138.96753788915112	0.9999999999999999	64.38235460372772	C27H41NO3	[M + H]+	FEZQSZONRKTTRN	InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29)	(2E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.89999962	5315492;6324844	COCONUT:(CNP0323364);Natural Products:(UNPD85297);PubChem:(5315492 6324844);SuperNatural:(SN00266075)	3178498	428.31629	981.4467001512646	12504_sirius_13463	13463
-128	1	1	1	1	0.9866263151643222	-165.42386628762512	0.9999999999999999	121.53105981307165	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31214	844.2964013671874	10469_sirius_11212	11212
-129	1	1	1	1	0.9865440940843037	-8.284744013200383	0.9999999999999999	41.61575339455841	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14451	780.145	9747_sirius_10431	10431
-130	1	1	1	1	0.9865082027015918	-32.11599624870519	0.9999999999999999	114.15977514686604	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12825	471.53217712708636	4138_sirius_4283	4283
-131	1	1	1	1	0.9857683019167265	-152.20724808331332	0.9999999999999999	86.8848434351	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31223	837.5959375	10398_sirius_11140	11140
-132	1	1	1	1	0.9850244676057629	-103.49617885396766	0.9999999999999999	76.25191094186724	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26909	881.2420432890929	10973_sirius_11752	11752
-133	1	1	1	1	0.9848144067614146	-31.215888201715533	0.9999999999999999	112.11239918368807	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.2384	788.714921875	9856_sirius_10552	10552
-134	1	1	1	1	0.984342302427483	-19.470527590606824	0.9999999999999999	110.91059454435789	C20H29NO2	[M + H]+	VVRNYAJXAUQHEN	InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-11-20(23)21-17-16-18-12-14-19(22)15-13-18/h8-15,22H,2-7,16-17H2,1H3,(H,21,23)	null	CCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	5.69999981	45359729;75110944	COCONUT:(CNP0231144);Natural Products:(UNPD116819);PubChem:(45359729 75110944);SuperNatural:(SN00040197);ZINC bio:(ZINC67910798);additional;Training Set	3727362	316.22783	744.5034466552734	9275_sirius_9914	9914
-135	1	1	1	1	0.9838884807852989	-55.30906002238828	0.9999999999999999	122.71273827621766	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.30083	924.17380859375	11602_sirius_12449	12449
-136	1	1	1	1	0.9838128298071095	-7.352304971942768	0.9999999999999999	48.25488216671225	C9H17NO4	[M + H]+	RDHQFKQIGNGIED	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1	Branigen	CC(=O)OC(CC(=O)O)C[N+](C)(C)C	-0.300000012	1;2;18230;18231;439756;450342;450343;450344;451221;451227;7045767;16213523;25217147;25217148;46214502;46214170;46213985;46213994;46213984;46213986;46213987;46213988;46213989;46213990;46213991;46213992;46213993;46213995;46213996;46213997;46214163;46214164;46214165;46214166;46214167;46214168;46214169;46214171;46214172;46214173;46214174;46214175;46214176;46214335;46214336;46214337;46214338;46214339;46214340;46214341;46214342;46214343;46214344;46214345;46214346;46214347;46214348;46214501;46214503;46214504;45934020;46932132;59324224;59324225;71308984;71309457;71309741;87229113;89059970;89059978;89059979;89059980;89059986;89059987;89059989;89059991;126519203;126519204;129316411	HMDB:(201);SuperNatural:(SN00003437 SN00003438);ZINC bio:(ZINC03644164 ZINC03644165);additional;HSDB:(3040-38-8);MeSH:(1 439756 7045767);PubMed;NORMAN:(NS00015026);COCONUT:(CNP0341011 CNP0408704);Natural Products:(UNPD80983);PubChem:(1 2 18230 18231 439756 450342 450343 450344 451221 451227 7045767 16213523 25217147 25217148 46214502 46214170 46213985 46213994 46213984 46213986 46213987 46213988 46213989 46213990 46213991 46213992 46213993 46213995 46213996 46213997 46214163 46214164 46214165 46214166 46214167 46214168 46214169 46214171 46214172 46214173 46214174 46214175 46214176 46214335 46214336 46214337 46214338 46214339 46214340 46214341 46214342 46214343 46214344 46214345 46214346 46214347 46214348 46214501 46214503 46214504 45934020 46932132 59324224 59324225 71308984 71309457 71309741 87229113 89059970 89059978 89059979 89059980 89059986 89059987 89059989 89059991 126519203 126519204 129316411);CHEBI:(86045 57589 15960 73024);PubChem class - bio and metabolites;KEGG:(C02571);PubChem class - safety and toxic;YMDB:(617 351);Training Set;PubChem class - drug;Biocyc:(O-ACETYLCARNITINE)	121498478	204.12345	73.51625	400_sirius_408	408
-137	1	1	1	1	0.9836983076186253	-33.588676027458646	0.9999999999999999	62.98623735777501	C18H24O12	[M + Na]+	WCVUIHQUPRXYKT	InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)	Licoagroside B	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.4000001	637142;22297602;38356993;73880679	COCONUT:(CNP0025412 CNP0232682);HMDB:(36523);KNApSAcK:(19031);Natural Products:(UNPD178989);PubChem:(637142 22297602 38356993 73880679);SuperNatural:(SN00029471 SN00029470 SN00265222);CHEBI:(142266);ZINC bio:(ZINC31163718 ZINC31163722);additional;PubChem class - bio and metabolites;Training Set	20504634	455.11702	236.97625	1193_sirius_1224	1224
-138	1	1	1	1	0.9835512135505633	-5.033725398398613	0.9999999999999999	116.68792968482313	C9H19NO4	[M + H]+	SNPLKNRPJHDVJA	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)	Bepantol	CC(C)(CO)C(C(=O)NCCCO)O	-0.899999976	4678;131204;5748487;54315096	HMDB:(4231);PubChem class - food;SuperNatural:(SN00216330 SN00002077 SN00002298);ZINC bio:(ZINC01530303 ZINC01567243);additional;HSDB:(81-13-0);MeSH:(4678 131204);PubMed;NORMAN:(NS00000985);COCONUT:(CNP0144183);PubChem:(4678 131204 5748487 54315096);CHEBI:(27373);PubChem class - bio and metabolites;KEGG:(C05944);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(PANTOTHENOL)	255617902	206.13924	157.87015625000004	613_sirius_627	627
-139	1	1	1	1	0.9834571300820241	-144.3268295520959	0.9999999999999999	73.40611486450068	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25346	851.5428125	10578_sirius_11332	11332
-140	1	1	1	1	0.9827844011896362	-170.10964919040023	0.9999999999999999	73.09871029137214	C38H42N2O6	[M + H]+	DJVLRJCLHYIIKH	InChI=1S/C38H42N2O6/c41-37(39-19-7-1-8-20-39)35-29(13-5-3-11-27-15-17-31-33(23-27)45-25-43-31)30(36(35)38(42)40-21-9-2-10-22-40)14-6-4-12-28-16-18-32-34(24-28)46-26-44-32/h3-6,11-18,23-24,29-30,35-36H,1-2,7-10,19-22,25-26H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	6.76776314	""	COCONUT:(CNP0299365);Natural Products:(UNPD196009);SuperNatural:(SN00259074)	3178496	623.31227	826.0704412996769	10253_sirius_10986	10986
-141	1	1	1	1	0.9824983028624671	-64.82755179983391	0.9999999999999999	70.82456358840791	C16H19NO2	[M + H]+	QDAARMDLSCDBFU	InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2	null	C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O	3.0803721	10131321;86001004;131752556	COCONUT:(CNP0106771);HMDB:(39125);Natural Products:(UNPD41733);PubChem:(10131321 86001004 131752556);SuperNatural:(SN00357203);PubChem class - bio and metabolites;MeSH:(10131321);PubMed	19955790	258.14909	538.8229101562499	5271_sirius_5506	5506
-142	1	1	1	1	0.9818445368444426	-216.23627034745851	0.9964824120603014	44.63667412186181	C29H36N2O11	[M + H]+	MDCXDLDKQKBOES	InChI=1S/C29H36N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,12-13,15,19-21,23-25,28-35H,1,9-11H2,2-3H3	null	COC(=O)C1CC2=C(C(N1)CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)NC5=CC=CC=C25	0.600000024	101998586;138107929	COCONUT:(CNP0134864);Natural Products:(UNPD149786);PubChem:(101998586 138107929)	2129922	589.24062	297.036875	1996_sirius_2049	2049
-143	1	1	1	1	0.9818267337550072	-122.85255598481622	0.9999999999999999	63.40270766765118	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.2699	869.7239794921875	10821_sirius_11592	11592
-144	1	1	1	1	0.9817571864670179	-63.049930463930814	0.9999999999999999	74.08089965237129	C22H33NO3	[M + H]+	MAWWJXXGJOKEBO	InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.93274307	""	COCONUT:(CNP0135065)	2097152	360.25397	792.418359375	9881_sirius_10577	10577
-145	1	1	1	1	0.9814572505670723	-107.84229980117898	0.9999999999999999	113.54404915821692	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.17558	699.6309398138524	8437_sirius_8996	8996
-146	1	1	1	1	0.9812419546858914	-112.35108921946176	0.9999999999999999	89.75469036905018	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26922	886.5227355957031	11043_sirius_11827	11827
-147	1	1	1	1	0.9810505648251474	-40.62795403173637	0.9999999999999999	104.97752837960338	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.30038	921.6414639399109	11523_sirius_12360	12360
-148	1	1	1	1	0.9807946630914979	-161.49014153052826	0.9999999999999999	75.06028831184804	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25347	855.7371733848252	10621_sirius_11379	11379
-149	1	1	1	1	0.9807546752040277	-89.28189037845262	0.9999999999999999	85.4731209590878	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12874	454.20867187500005	3940_sirius_4073	4073
-150	1	1	1	1	0.9803531860203241	-155.46864682168825	0.9999999999999999	64.35591149630673	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25406	843.1595275878906	10457_sirius_11200	11200
-151	1	1	1	1	0.9803499488100744	-7.41312931129296	0.9999999999999999	79.17791546909574	C21H27NO3	[M + H]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	342.20734	742.2521099853516	9227_sirius_9862	9862
-152	1	1	1	1	0.9803472636317223	-44.56261087576869	0.9999999999999999	72.62056949903416	C18H25NO3	[M + H]+	PWLZXPUSJOUTMB	InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)	Pipercallosidine	CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2	4.41747618	5372065	COCONUT:(CNP0274583);KNApSAcK:(40021);Natural Products:(UNPD40538);PubChem:(5372065);SuperNatural:(SN00037407);CHEBI:(69688);ZINC bio:(ZINC28654959);additional;Training Set;PubMed	3727474	304.19113	648.572423768722	7446_sirius_7895	7895
-153	1	1	1	1	0.9803200762330428	-72.53509217685092	0.9999999999999999	73.83230941626799	C22H33NO3	[M + H]+	MAWWJXXGJOKEBO	InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.93274307	""	COCONUT:(CNP0135065)	2097152	360.25369	802.1874361896515	9964_sirius_10671	10671
-154	1	2	1	1	0.980210103337649	-115.19062197477328	0.9999999999999999	76.55522992689622	C24H35NO3	[M + Na]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	408.25141	881.2114324863255	10976_sirius_11755	11755
-155	1	1	1	1	0.9800537267164205	-7.15498658396906	0.9999999999999999	105.74087023107013	C21H27NO3	[M + H]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	342.20673	742.715276204978	9263_sirius_9902	9902
-156	1	1	2	2	0.9799205237011334	-178.68320485771008	0.9999999999999999	109.91626953021685	C21H29NO5	[M - H2O + H]+	UEJKTNXAIXCFSD	InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCCCC(C(C2=CC3=C(C=C2)OCO3)O)O	2.5999999	71579642;71579732	COCONUT:(CNP0401392);Natural Products:(UNPD210661);PubChem:(71579642 71579732);PubMed	2129986	358.20185	599.42337890625	6358_sirius_6703	6703
-157	1	1	1	1	0.979908712358412	-25.769925243493784	0.9999999999999999	81.15437221804602	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24848	885.395	11028_sirius_11810	11810
-158	1	1	1	1	0.9794996960477065	-6.371043098808377	0.9999999999999999	135.44755956602586	C21H27NO3	[M + H]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	342.20707	750.0341922600641	9385_sirius_10036	10036
-159	1	1	1	1	0.9790055171076332	-109.40047518409308	0.9999999999999999	59.59299433204439	C25H35NO3	[M + H]+	JFGPNOXTEWMCEU	InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2	(2E,12E)-Pipertridecadienamide	C1CCN(CC1)C(=O)C=CCCCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.9000001	71665600	COCONUT:(CNP0130428);Natural Products:(UNPD219153);PubChem:(71665600);PubMed	2129986	398.26999	853.248125	10599_sirius_11354	11354
-160	1	1	1	1	0.977622126324889	-41.29712021241268	0.9999999999999999	30.88607969021164	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.12861	734.38203125	9148_sirius_9773	9773
-161	1	1	1	1	0.9773814033767368	-12.675528104034164	0.9999999999999999	107.43700298585591	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26393	916.2383096164651	11469_sirius_12299	12299
-162	1	1	1	1	0.9765910396702225	-29.293414158494155	0.9999999999999999	148.37557147433648	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20106	753.8661464526137	9429_sirius_10084	10084
-163	1	1	1	1	0.976205590608784	-116.24094621950121	0.9999999999999999	36.8103254289787	C23H33NO3	[M + Na]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	394.23614	817.165625	10147_sirius_10870	10870
-164	1	1	1	1	0.9758994812798653	-21.76880019231054	0.9999999999999999	124.02344602597192	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24849	879.3486214289237	10942_sirius_11717	11717
-165	1	1	1	1	0.9753235234767809	-43.567693767504245	0.9999999999999999	121.91628055728152	C16H27NO	[M + H]+	BIALAUUMSWBKIU	InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E,8Z-trienoic acid isobutylamide	CCCC=CCCC=CC=CC(=O)NCC(C)C	4.5	15609889;15609890;53344166;71339374	COCONUT:(CNP0258229);Natural Products:(UNPD80521);PubChem:(15609889 15609890 53344166 71339374);SuperNatural:(SN00375426);PubMed	3178562	250.21693	759.8302709960938	9497_sirius_10158	10158
-166	1	1	1	1	0.9747621026266048	-61.386613538401186	0.9999999999999999	56.418695981899724	C22H33NO3	[M + H]+	MAWWJXXGJOKEBO	InChI=1S/C22H33NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9,11,13-15,18H,3-8,10,12,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.93274307	""	COCONUT:(CNP0135065)	2097152	360.25356	820.4925000000001	10198_sirius_10926	10926
-167	1	1	1	1	0.9745478040783568	-3.9900129869064376	0.9999999999999999	43.21704793555699	C15H31NO	[M + H]+	RQGCQWARLQDMCZ	InChI=1S/C15H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H2,16,17)	Pentadecanamide	CCCCCCCCCCCCCCC(=O)N	5.22773838	13296099	COCONUT:(CNP0205548);Natural Products:(UNPD175479);PubChem:(13296099);SuperNatural:(SN00280294);KEGG Mine	8593113090	242.24829	795.785	9913_sirius_10614	10614
-168	1	1	1	1	0.9737698002733576	-107.15404793480539	0.9999999999999999	30.99138138509956	C23H33NO3	[M + Na]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	394.23574	851.5584375	10582_sirius_11337	11337
-169	1	1	1	1	0.9734446929304152	-109.4344722816764	0.9999999999999999	120.70560426599329	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.1755	708.8646875000001	8631_sirius_9203	9203
-170	1	1	1	1	0.9733654948171298	-112.41289871238452	0.9999999999999999	122.14109433653032	C20H23NO3	[M + H]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	326.17536	714.66890625	8823_sirius_9415	9415
-171	1	1	1	1	0.9731842354059177	-108.13574062397761	0.9999999999999999	54.859991769112554	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.2693	925.32375	11634_sirius_12483	12483
-172	1	1	1	1	0.9710610780745894	-175.7745367453599	0.9999999999999999	69.16151515649167	C29H42N2O4	[M + H]+	VKHVHOSTRKKSBV	InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32)	(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide	CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C	6.0999999	11397528	COCONUT:(CNP0106236);Natural Products:(UNPD42927);PubChem:(11397528);SuperNatural:(SN00242088)	3178498	483.32227	794.9525000000001	9905_sirius_10604	10604
-173	1	1	1	1	0.9700003687919652	-50.39921453764132	0.9999999999999999	30.238123570421067	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.1286	421.67125	3544_sirius_3659	3659
-174	1	1	1	1	0.9695725945361638	-47.919268832643134	0.9999999999999999	108.7256811488217	C18H25NO3	[M + H]+	PWLZXPUSJOUTMB	InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)	Pipercallosidine	CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2	4.41747618	5372065	COCONUT:(CNP0274583);KNApSAcK:(40021);Natural Products:(UNPD40538);PubChem:(5372065);SuperNatural:(SN00037407);CHEBI:(69688);ZINC bio:(ZINC28654959);additional;Training Set;PubMed	3727474	304.19154	659.355045147275	7587_sirius_8041	8041
-175	1	1	1	1	0.9692504078831111	-104.164134328736	0.9999999999999999	166.4242974835729	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26394	865.3355664062501	10772_sirius_11542	11542
-176	1	1	1	1	0.9691508045522359	-42.790100307205435	0.9999999999999999	129.46792815895137	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20139	758.43359375	9478_sirius_10139	10139
-177	1	1	1	1	0.9688340692280686	-36.61867538695211	0.9999999999999999	47.27568106679423	C18H24O12	[M + H]+	WCVUIHQUPRXYKT	InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)	Licoagroside B	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.4000001	637142;22297602;38356993;73880679	COCONUT:(CNP0025412 CNP0232682);HMDB:(36523);KNApSAcK:(19031);Natural Products:(UNPD178989);PubChem:(637142 22297602 38356993 73880679);SuperNatural:(SN00029471 SN00029470 SN00265222);CHEBI:(142266);ZINC bio:(ZINC31163718 ZINC31163722);additional;PubChem class - bio and metabolites;Training Set	20504634	433.13509	236.14926521301268	1191_sirius_1222	1222
-178	1	1	1	1	0.9677292533384139	-30.275656182600912	0.9999999999999999	104.22010422584762	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24841	870.1601877379418	10818_sirius_11589	11589
-179	1	1	1	1	0.9676165365656649	-297.2158129611161	0.9999999999999999	62.85376138192066	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.223	741.3053124999999	9238_sirius_9873	9873
-180	1	1	1	1	0.9668208799542137	-42.98191200489502	0.9999999999999999	151.49510133248245	C16H27NO	[M + H]+	BIALAUUMSWBKIU	InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E,8Z-trienoic acid isobutylamide	CCCC=CCCC=CC=CC(=O)NCC(C)C	4.5	15609889;15609890;53344166;71339374	COCONUT:(CNP0258229);Natural Products:(UNPD80521);PubChem:(15609889 15609890 53344166 71339374);SuperNatural:(SN00375426);PubMed	3178562	250.21678	767.8153955078126	9591_sirius_10259	10259
-181	1	1	1	1	0.9664189644927594	-34.260550260624285	0.9999999999999999	72.41096828814887	C18H24O12	[M + H]+	WCVUIHQUPRXYKT	InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)	Licoagroside B	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.4000001	637142;22297602;38356993;73880679	COCONUT:(CNP0025412 CNP0232682);HMDB:(36523);KNApSAcK:(19031);Natural Products:(UNPD178989);PubChem:(637142 22297602 38356993 73880679);SuperNatural:(SN00029471 SN00029470 SN00265222);CHEBI:(142266);ZINC bio:(ZINC31163718 ZINC31163722);additional;PubChem class - bio and metabolites;Training Set	20504634	433.13459	222.80374999999998	1046_sirius_1076	1076
-182	1	2	1	5	0.9655747636818963	-19.130649354458836	0.041708542713567845	33.99310452690281	C20H42O11	[M + H3N + H]+	DTPCFIHYWYONMD	InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2	Polyoxyethylene (10)	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O	-2.5	79689	NORMAN:(NS00001004);COCONUT:(CNP0365695);PubChem:(79689);CHEBI:(46550);Maconda:(CON00058);additional;PubChem class - bio and metabolites;PubChem class - safety and toxic	86770722	476.30746	281.92862396240236	1750_sirius_1795	1795
-183	1	1	1	1	0.9653925870650121	-73.75616270585613	0.9999999999999999	53.967843909043765	C16H19NO2	[M + H]+	QDAARMDLSCDBFU	InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2	null	C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O	3.0803721	10131321;86001004;131752556	COCONUT:(CNP0106771);HMDB:(39125);Natural Products:(UNPD41733);PubChem:(10131321 86001004 131752556);SuperNatural:(SN00357203);PubChem class - bio and metabolites;MeSH:(10131321);PubMed	19955790	258.14907	503.5943387418985	4595_sirius_4777	4777
-184	1	1	1	1	0.9643367839908001	-30.847973559640884	0.9999999999999999	68.32339167497281	C14H14N2O5	[M + Na]+	OVEAWSPZRGBTSS	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)	N2-Malonyl-D-tryptophan	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O	0.689226747	440003;5199636;15160194;25201975	COCONUT:(CNP0292306);HMDB:(39500);KNApSAcK:(118);Natural Products:(UNPD85604);PubChem:(440003 5199636 15160194 25201975);CHEBI:(15874 142268 57549);ZINC bio:(ZINC14824069);PubChem class - bio and metabolites;KEGG:(C03414);Training Set;Biocyc:(HYDROXY-ETC-METHYLPYRIMIDINIUM CPD-19641 N2-MALONYL-D-TRYPTOPHAN)	18934074	313.07994	322.991875	2373_sirius_2442	2442
-185	1	1	1	1	0.9633792392436722	-43.15738524426565	0.9999999999999999	131.91755382025383	C16H27NO	[M + H]+	BIALAUUMSWBKIU	InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E,8Z-trienoic acid isobutylamide	CCCC=CCCC=CC=CC(=O)NCC(C)C	4.5	15609889;15609890;53344166;71339374	COCONUT:(CNP0258229);Natural Products:(UNPD80521);PubChem:(15609889 15609890 53344166 71339374);SuperNatural:(SN00375426);PubMed	3178562	250.21681	773.0893139648438	9649_sirius_10318	10318
-186	1	1	1	1	0.9632080745465142	-98.46059464120813	0.9999999999999999	154.47590688191397	C21H29NO4	[M + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	360.21758	332.10078125	2501_sirius_2575	2575
-187	1	1	1	1	0.9628977916492097	-65.02671693829518	0.9999999999999999	21.362979708736678	C25H33NO3	[M + K]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	434.20942	875.10625	10888_sirius_11660	11660
-188	1	1	1	1	0.9626566758032887	-35.74592997001418	0.9994974874371858	42.819733422457865	C11H14N2O5	[M + H]+	JLEBZPBDRKPWTD	InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1	ribosylnicotinamide	C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N	-1.79999995	940;439924;12134045;56846413;59148232;57935617;68068899;69250010;71751002;89516119;101163052;101605694;122552208;123858638;132033345;132046797;134469536	HMDB:(855);SuperNatural:(SN00338612);ZINC bio:(ZINC03870110 ZINC03870111 ZINC03870112 ZINC03870113 ZINC04096036);MeSH:(439924);Plantcyc:(CPD-14038 NICOTINAMIDE_RIBOSE);PubMed;COCONUT:(CNP0318151);Natural Products:(UNPD131769);PubChem:(940 439924 12134045 56846413 59148232 57935617 68068899 69250010 71751002 89516119 101163052 101605694 122552208 123858638 132033345 132046797 134469536);CHEBI:(15927);PubChem class - bio and metabolites;KEGG:(C03150);YMDB:(103);PubChem class - drug;Biocyc:(NICOTINAMIDE_RIBOSE CPD-7230)	53717358	255.09764	61.829375	180_sirius_188	188
-189	1	1	1	1	0.9624737172972357	-39.15673077884227	0.9999999999999999	144.5839739539945	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24821	864.0974868011474	10761_sirius_11530	11530
-190	1	1	1	1	0.9624674854197586	-24.113660561907988	0.9999999999999999	118.07392442951628	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.2483	888.9308603690254	11082_sirius_11867	11867
-191	1	1	1	1	0.9622106588831616	-97.72529468902664	0.9999999999999999	87.59481282353077	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23268	815.7212499999999	10125_sirius_10845	10845
-192	1	1	1	1	0.9620652230773528	-16.38414021178783	0.9999999999999999	45.05745047723669	C15H19NO3	[M + H]+	XCBIVSYMPNVWRX	InChI=1S/C15H19NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4,6,10H,1-3,5,7-9,11H2	null	C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3	2.94167876	9965088	COCONUT:(CNP0365715);Natural Products:(UNPD131632);Training Set;PubChem:(9965088);PubMed	2146370	262.14389	544.5116026878356	5360_sirius_5601	5601
-193	1	1	1	1	0.9619439230400979	-7.095613016572357	0.9999999999999999	74.01130397768912	C18H19NO2	[M + H]+	CHPUDVNXYIZPKX	InChI=1S/C18H19NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20)	N-(4-methoxyphenethyl)cinnamamide	COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2	3.71981692	768470;768471;22299236	COCONUT:(CNP0129544);Natural Products:(UNPD208590);Training Set;PubChem:(768470 768471 22299236);CHEBI:(67367)	2146338	282.14908	584.4644335937501	6101_sirius_6431	6431
-194	1	1	1	1	0.9619350591325129	-58.903027433779165	0.9999999999999999	90.35594486665691	C23H35NO	[M + H]+	VPLAVHOOGNSQTN	InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3	null	CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1	6.8206377	""	COCONUT:(CNP0183069);Natural Products:(UNPD127784)	2129920	342.27968	943.3477963256836	11892_sirius_12768	12768
-195	1	1	1	1	0.9607817799785189	-45.702126364556754	0.9999999999999999	51.79411469036232	C18H24O12	[M + H]+	WCVUIHQUPRXYKT	InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)	Licoagroside B	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.4000001	637142;22297602;38356993;73880679	COCONUT:(CNP0025412 CNP0232682);HMDB:(36523);KNApSAcK:(19031);Natural Products:(UNPD178989);PubChem:(637142 22297602 38356993 73880679);SuperNatural:(SN00029471 SN00029470 SN00265222);CHEBI:(142266);ZINC bio:(ZINC31163718 ZINC31163722);additional;PubChem class - bio and metabolites;Training Set	20504634	433.13467	217.52937500000002	982_sirius_1009	1009
-196	1	1	1	1	0.9596583772859753	-29.495377157148102	0.9999999999999999	43.89098450265611	C23H36O12	[M + Na]+	LVOGPECZHVNNHD	InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC	-0.800000012	75528926;124906197;124906198;124906199;124906200	COCONUT:(CNP0273534);Training Set;PubChem:(75528926 124906197 124906198 124906199 124906200);additional	2637826	527.21041	413.40250000000003	3466_sirius_3580	3580
-197	1	1	1	1	0.9595807955975026	-75.81965990192776	0.9999999999999999	43.16319981835185	C22H24N2O2	[M + H]+	NXPDEWPVRYWKQX	InChI=1S/C22H24N2O2/c25-21(15-13-19-9-3-1-4-10-19)23-17-7-8-18-24-22(26)16-14-20-11-5-2-6-12-20/h1-6,9-16H,7-8,17-18H2,(H,23,25)(H,24,26)	n,n''-butane-1,4-diylbis(3-phenylprop-2-enamide)	C1=CC=C(C=C1)C=CC(=O)NCCCCNC(=O)C=CC2=CC=CC=C2	3.70000005	1551202;1551203;1551204;267665	COCONUT:(CNP0288800);KNApSAcK:(38386);Natural Products:(UNPD81230);PubChem:(1551202 1551203 1551204 267665);SuperNatural:(SN00325870);ZINC bio:(ZINC01698223)	3186706	349.19158	550.8018408203125	5468_sirius_5724	5724
-198	1	1	1	1	0.9587750173711782	-3.888100074078472	0.9999999999999999	103.47739677088242	C9H17NO5	[M + H]+	GHOKWGTUZJEAQD	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)	vitamin B5	CC(C)(CO)C(C(=O)NCCC(=O)O)O	-1.10000002	988;6613;167945;5748353;5191579;6997253;57074123;71310749;90479988;101257666;133686971	HMDB:(210);PubChem class - food;SuperNatural:(SN00159658 SN00024327 SN00251994);ZINC bio:(ZINC05356858 ZINC18279942 ZINC19203125);additional;HSDB:(79-83-4);MeSH:(6613);Plantcyc:(PANTOTHENATE);PubMed;NORMAN:(NS00013937);COCONUT:(CNP0086464 CNP0153142);KNApSAcK:(1550);Natural Products:(UNPD178642 UNPD29488 UNPD209188);PubChem:(988 6613 167945 5748353 5191579 6997253 57074123 71310749 90479988 101257666 133686971);CHEBI:(29032 46905 7916 16454);PubChem class - bio and metabolites;KEGG:(C00864);PubChem class - safety and toxic;YMDB:(203);Training Set;PubChem class - drug;Biocyc:(CPD3DJ-34313 PANTOTHENATE SMA-0000145)	255847294	220.11839	162.15812499999998	620_sirius_634	634
-199	1	1	1	1	0.9569533571304181	-161.3526227241017	0.9999999999999999	34.3054890305004	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26549	642.8656934946031	7335_sirius_7781	7781
-200	1	1	1	1	0.9568788184801663	-25.684145950200634	0.9999999999999999	55.676066299294405	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11272	468.6219177246094	4110_sirius_4252	4252
-201	1	1	1	1	0.9567096261003498	-32.01784547797246	0.9999999999999999	105.80622557334962	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23801	833.446117282585	10337_sirius_11075	11075
-202	1	1	1	1	0.956485558615827	-29.98015185720805	0.9999999999999999	96.93657874043772	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23805	821.7858809915786	10227_sirius_10960	10960
-203	1	1	1	1	0.9564577778512525	-40.4558106476142	0.9999999999999999	116.88864041258275	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20124	747.3117110063939	9318_sirius_9960	9960
-204	1	1	1	1	0.9549158207942737	-3.7401653724543333	0.9999999999999999	128.9671539586766	C9H17NO5	[M + H]+	GHOKWGTUZJEAQD	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)	vitamin B5	CC(C)(CO)C(C(=O)NCCC(=O)O)O	-1.10000002	988;6613;167945;5748353;5191579;6997253;57074123;71310749;90479988;101257666;133686971	HMDB:(210);PubChem class - food;SuperNatural:(SN00159658 SN00024327 SN00251994);ZINC bio:(ZINC05356858 ZINC18279942 ZINC19203125);additional;HSDB:(79-83-4);MeSH:(6613);Plantcyc:(PANTOTHENATE);PubMed;NORMAN:(NS00013937);COCONUT:(CNP0086464 CNP0153142);KNApSAcK:(1550);Natural Products:(UNPD178642 UNPD29488 UNPD209188);PubChem:(988 6613 167945 5748353 5191579 6997253 57074123 71310749 90479988 101257666 133686971);CHEBI:(29032 46905 7916 16454);PubChem class - bio and metabolites;KEGG:(C00864);PubChem class - safety and toxic;YMDB:(203);Training Set;PubChem class - drug;Biocyc:(CPD3DJ-34313 PANTOTHENATE SMA-0000145)	255847294	220.11842	156.91807634413692	612_sirius_626	626
-205	1	12	1	3	0.9528942328768361	-516.3325892685901	0.11055276381909548	82.71808159166702	C26H25N3O11	[M + Na]+	CKHHBUIVEJYAJF	InChI=1S/C26H25N3O11/c27-14(3-12-7-18(32)23(37)19(33)8-12)25(39)29-15(4-13-9-20(34)24(38)21(35)10-13)26(40)28-2-1-11-5-16(30)22(36)17(31)6-11/h1-2,4-10,14,30-38H,3,27H2,(H,28,40)(H,29,39)	null	C1=C(C=C(C(=C1O)O)O)CC(C(=O)NC(=CC2=CC(=C(C(=C2)O)O)O)C(=O)NC=CC3=CC(=C(C(=C3)O)O)O)N	0.899999976	23425233;102579505	COCONUT:(CNP0311302);Natural Products:(UNPD177232 UNPD135751);PubChem:(23425233 102579505);SuperNatural:(SN00280987 SN00252558)	3178498	578.13955	234.77859802246093	1179_sirius_1210	1210
-206	1	1	1	1	0.9527977591822155	-56.80177710173084	0.9999999999999999	52.93395497213574	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20125	711.985390625	8735_sirius_9317	9317
-207	1	1	1	1	0.951186290060829	-8.740875202346468	0.9999999999999999	146.7431776508201	C21H27NO3	[M + H]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	342.20663	759.7794452285766	9487_sirius_10148	10148
-208	1	1	1	1	0.9500062529807372	-39.83885448014635	0.9999999999999999	91.30351087112757	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23804	850.8152740882847	10570_sirius_11322	11322
-209	1	1	1	1	0.9498666824495425	-12.176578700487232	0.9999999999999999	66.87344165990932	C18H35NO2	[M + H]+	WFRLANWAASSSFV	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)	ACMC-20lypg	CCCCCCC=CCCCCCCCC(=O)NCCO	5.30000019	9835868;19606638;54428293	COCONUT:(CNP0346818);HMDB:(13648);PubChem:(9835868 19606638 54428293);CHEBI:(71465);ZINC bio:(ZINC59725637);additional;PubChem class - bio and metabolites;MeSH:(9835868);Training Set;PubMed	19423342	298.2747	846.9530468749999	10520_sirius_11264	11264
-210	1	1	1	1	0.9489114158952697	-28.87564399202284	0.9999999999999999	55.67179926506754	C16H21NO3	[M + H]+	RDNRIBOBEOTFJG	InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3	(2E)-3-(3,4-dimethoxyphenyl)-1-piperidylprop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC	2.5999999	2327270;5172570	COCONUT:(CNP0189501);PubChem:(2327270 5172570);PubMed	2097218	276.1598	514.8790554113261	4772_sirius_4968	4968
-211	1	1	1	1	0.948316739691177	-2.5725507531540956	0.9999999999999999	81.65292817546289	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22814	587.8973437499999	6147_sirius_6480	6480
-212	1	1	1	1	0.9482220334094718	-1.9356495959459223	0.9999999999999999	127.8149604143565	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.19116	599.86318359375	6386_sirius_6733	6733
-213	1	1	1	1	0.9481606539625079	-61.62343521629528	0.9999999999999999	48.17859521632979	C17H23NO3	[M + H]+	APZYKUZPJCQGPP	InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2	Cosmoperine	C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3	3.20000005	581676	NORMAN:(NS00027417);COCONUT:(CNP0116175);PubChem:(581676);SuperNatural:(SN00143378);PubMed	3407938	290.17538	625.760706997756	6956_sirius_7359	7359
-214	1	1	1	1	0.9475977812532836	-28.417410961163945	0.9999999999999999	43.05934940688861	C27H28O16	[M + H]+	FMMBDZGNMFRGMV	InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)	Quercetin 3-[6''''-(3-hydroxy-3-methylglutaryl)galactoside]	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)O	-0.600000024	21722027;44235572;44259119;73829993;101346597;124582993;124582994	COCONUT:(CNP0182026);HMDB:(39373);KNApSAcK:(5948);Natural Products:(UNPD26567 UNPD115733);PubChem:(21722027 44235572 44259119 73829993 101346597 124582993 124582994);SuperNatural:(SN00330600 SN00295874);PubChem class - bio and metabolites;Training Set	19972122	609.14641	306.26943353183566	2156_sirius_2213	2213
-215	1	1	1	1	0.9474395317489269	-105.52117745546778	0.9999999999999999	81.00615483719194	C19H27NO2	[M + H]+	WOVBLOXQMWZOCT	InChI=1S/C19H27NO2/c1-3-4-5-6-7-8-9-10-19(21)20-16-15-17-11-13-18(22-2)14-12-17/h7-14H,3-6,15-16H2,1-2H3,(H,20,21)	null	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)OC	5.0	14427405	COCONUT:(CNP0278615);Natural Products:(UNPD116254);PubChem:(14427405)	2129922	302.21208	732.4612109375	9120_sirius_9744	9744
-216	1	1	1	1	0.9466372588210695	-1.774513031547956	0.9999999999999999	129.5477054171419	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.2016	588.0295234298706	6190_sirius_6526	6526
-217	1	1	1	1	0.9458317575495092	-132.25987638433745	0.9999999999999999	106.74092127372585	C24H37NO2	[M + H]+	WVMKYAHQZYCCCX	InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h10-21,26H,2-9,22-23H2,1H3,(H,25,27)	(2E,4E,6E,8E,10E,12E)-N-(2-hydroxyethyl)docosa-2,4,6,8,10,12-hexaenamide	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCCO	7.0999999	19595630;21158629;54451837	MeSH:(19595630);PubChem:(19595630 21158629 54451837);PubMed	70	372.28978	908.8965234375	11350_sirius_12162	12162
-218	1	1	1	1	0.9457182867874229	-129.9126518393386	0.9999999999999999	98.99326769131278	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26932	898.97892578125	11207_sirius_12000	12000
-219	1	1	1	1	0.9453744541536364	-96.2373870246442	0.9999999999999999	69.85436463259829	C26H39NO3	[M + Na]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	436.28265	947.7106244289876	11970_sirius_12856	12856
-220	1	1	1	1	0.9448856620727295	-4.402208670146133	0.9999999999999999	63.24824320551516	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13408	601.875608215332	6424_sirius_6773	6773
-221	1	1	1	1	0.9447748077310846	-42.881965969996074	0.9999999999999999	103.14274359396366	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24835	870.1384375	10823_sirius_11594	11594
-222	1	1	1	1	0.9442818773225082	-155.91077997250957	0.9999999999999999	79.02880359055146	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26545	736.87515625	9175_sirius_9802	9802
-223	1	1	1	1	0.9441782278927954	-1.9773918730517683	0.9999999999999999	122.15993225332868	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.19111	588.045464835167	6196_sirius_6532	6532
-224	1	1	1	1	0.9440808744600967	-73.0238671925429	0.9999999999999999	35.83318394437782	C16H19NO	[M + H]+	WFZSFSMELSBBJO	InChI=1S/C16H19NO/c18-16-9-8-13-6-2-3-7-14(13)15(16)12-17-10-4-1-5-11-17/h2-3,6-9,18H,1,4-5,10-12H2	Oprea1_565081	C1CCN(CC1)CC2=C(C=CC3=CC=CC=C32)O	3.5	21436;6927730	MeSH:(21436);PubChem class - safety and toxic;Training Set;PubChem:(21436 6927730);PubMed	67125318	242.15421	631.9308526611328	7092_sirius_7502	7502
-225	1	1	1	1	0.9439683909086313	-34.80510879839807	0.9999999999999999	64.47780276352707	C19H26O11	[M + H3N + H]+	ABVDJKDAAWCYKH	InChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)	null	CC(CC(=O)O)(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O	-0.980208516	45360201	COCONUT:(CNP0120327 CNP0121359);Natural Products:(UNPD223400);PubChem:(45360201);SuperNatural:(SN00030108 SN00030107);ZINC bio:(ZINC31167898 ZINC31167901);additional;Training Set;PubMed	3727426	448.1821	247.40125	1291_sirius_1325	1325
-226	1	2	1	6	0.9437769117994309	-438.71508944120137	0.01206030150753769	39.57481310698677	C27H47N5O8S	[M + H]+	FKOLSKSZEQBBHL	InChI=1S/C27H47N5O8S/c1-5-7-8-10-19(15-23(35)31-40)26(37)32-21(11-9-13-28-32)25(36)30-24(17(3)6-2)22(34)12-14-41-16-20(27(38)39)29-18(4)33/h17,19-21,24,28,40H,5-16H2,1-4H3,(H,29,33)(H,30,36)(H,31,35)(H,38,39)	ACMC-20mzpl	CCCCCC(CC(=O)NO)C(=O)N1C(CCCN1)C(=O)NC(C(C)CC)C(=O)CCSCC(C(=O)O)NC(=O)C	-0.699999988	132294;10054339;10483747;101677001	COCONUT:(CNP0279599);Natural Products:(UNPD128538);PubChem:(132294 10054339 10483747 101677001);SuperNatural:(SN00392131);MeSH:(132294 101677001);PubMed	3178566	602.32115	615.31	6663_sirius_7035	7035
-227	1	1	1	1	0.9435838783799366	-55.321138949549486	0.9999999999999999	109.15504879883895	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23834	666.6650000000001	7739_sirius_8207	8207
-228	1	1	1	1	0.9433702198998033	-9.284963442808865	0.9999999999999999	99.94018715993299	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13396	529.7094689806901	5076_sirius_5295	5295
-229	1	1	1	1	0.9432288006684506	-20.190294924183664	0.9999999999999999	79.55171649435826	C19H26O10	[M - H2O + H]+	WMJMUBCEXZDILC	InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O	-0.557413399	38363079;38363084;45360328;44715457;125416071;125416072;125416073;125416074	COCONUT:(CNP0159349 CNP0218833);Natural Products:(UNPD202200);PubChem:(38363079 38363084 45360328 44715457 125416071 125416072 125416073 125416074);SuperNatural:(SN00032625 SN00030299 SN00032624 SN00030300 SN00032623 SN00032622);ZINC bio:(ZINC31169353 ZINC31169357 ZINC35454681 ZINC35454685 ZINC35454688 ZINC35454690);Training Set	3203074	397.15007	324.9069652159576	2409_sirius_2479	2479
-230	1	1	1	1	0.9429245933922626	-120.25148194677425	0.9999999999999999	57.99757049640678	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15519	619.5529052734375	6805_sirius_7195	7195
-231	1	1	1	1	0.9426556111300927	-73.17428521472272	0.9999999999999999	22.50064408810512	C25H33NO3	[M + Na]+	AVGVCMDFODSDCK	InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2	null	C1CCN(CC1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.5	44454018	COCONUT:(CNP0122229);Natural Products:(UNPD58268 UNPD69286 UNPD220333);PubChem:(44454018);SuperNatural:(SN00348105 SN00260000);additional;Training Set;PubMed	3719234	418.23621	865.3711625909805	10779_sirius_11549	11549
-232	1	1	1	1	0.9416041510359484	-264.5250954048738	0.9999999999999999	28.286796550931697	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.2749	834.72375	10356_sirius_11094	11094
-233	1	1	1	1	0.9404278658284323	-47.3049984113945	0.9999999999999999	59.24986706780808	C19H17NO5	[M + H]+	YQKXNEWHNMPIKL	InChI=1S/C19H17NO5/c21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16/h1-6,9-10H,7-8,11-12H2,(H,20,21)	(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide	C1OC2=C(O1)C=C(C=C2)CCNC(=O)C=CC3=CC4=C(C=C3)OCO4	3.20000005	14237548;69227513	COCONUT:(CNP0212883);KNApSAcK:(28200);Natural Products:(UNPD41813);PubChem:(14237548 69227513);SuperNatural:(SN00355785);ZINC bio:(ZINC15121616)	3186706	340.11876	462.2975	4039_sirius_4178	4178
-234	1	1	1	1	0.940056795307965	-5.720588087528556	0.9999999999999999	60.176480490331556	C16H33NO	[M + H]+	HSEMFIZWXHQJAE	InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)	Amide 16	CCCCCCCCCCCCCCCC(=O)N	5.67695093	69421;87611917	HMDB:(12273);PubChem class - food;SuperNatural:(SN00273163);additional;MeSH:(69421);PubMed;NORMAN:(NS00014846);COCONUT:(CNP0243925);KNApSAcK:(37269);Natural Products:(UNPD146161);PubChem:(69421 87611917);YMDB Mine;CHEBI:(74475);PubChem class - bio and metabolites;EcoCyc Mine;PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-3);KEGG Mine	60351629438	256.26362	853.1277791512013	10597_sirius_11352	11352
-235	1	1	1	1	0.9400251591928749	-3.956616808227505	0.9999999999999999	68.37641727408823	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13396	574.8213251876831	5914_sirius_6218	6218
-236	1	1	1	1	0.9398882611152961	-5.035843511519953	0.9999999999999999	98.46362492468559	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22824	599.4404600524902	6360_sirius_6705	6705
-237	1	1	1	1	0.9392245493738598	-56.40392349588058	0.9999999999999999	106.17467526765967	C23H35NO	[M + H]+	VPLAVHOOGNSQTN	InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3	null	CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1	6.8206377	""	COCONUT:(CNP0183069);Natural Products:(UNPD127784)	2129920	342.27937	913.00732421875	11415_sirius_12235	12235
-238	1	1	1	1	0.9383167181395539	-41.327955246723455	0.9999999999999999	60.00483366483328	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20142	737.2521875	9180_sirius_9809	9809
-239	1	1	1	1	0.9379307220070363	-19.514985735092807	0.9999999999999999	54.1667991718844	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13865	614.3631297376007	6703_sirius_7078	7078
-240	1	1	1	1	0.9346415139677977	-4.495844172744996	0.9999999999999999	75.04404307381049	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13425	481.2448382854461	4280_sirius_4436	4436
-241	1	1	1	1	0.9342191749717932	-128.9812278599343	0.9999999999999999	43.07678157084263	C15H15NO3	[M + H]+	IKQQXQLLOSZQOS	InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2	null	C1CC=CN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.83684707	""	COCONUT:(CNP0310097)	2097152	258.11285	535.1949999999999	5174_sirius_5399	5399
-242	1	1	1	1	0.9327569225087312	-114.90181234804658	0.9999999999999999	85.69968112063899	C18H25NO3	[M + H]+	PWLZXPUSJOUTMB	InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)	Pipercallosidine	CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2	4.41747618	5372065	COCONUT:(CNP0274583);KNApSAcK:(40021);Natural Products:(UNPD40538);PubChem:(5372065);SuperNatural:(SN00037407);CHEBI:(69688);ZINC bio:(ZINC28654959);additional;Training Set;PubMed	3727474	304.19142	558.131806640625	5603_sirius_5877	5877
-243	1	1	1	1	0.9323273258688001	-13.382298187819249	0.9999999999999999	103.5740406825957	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.2222	781.3179687500001	9753_sirius_10438	10438
-244	1	1	1	1	0.9322276994759421	-109.38213705222155	0.9999999999999999	55.89586392536654	C16H25NO5	[M + H]+	WEFXZOOWEFIMCT	InChI=1S/C16H25NO5/c1-10-13(18)14(19)15(20)16(21-10)22-12-6-4-11(5-7-12)8-9-17(2)3/h4-7,10,13-16,18-20H,8-9H2,1-3H3	alpha-L-Mannopyranoside, 4-(2-(dimethylamino)ethyl)phenyl 6-deoxy-	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCN(C)C)O)O)O	0.988500237	183333	COCONUT:(CNP0293175);Natural Products:(UNPD102115);PubChem:(183333);SuperNatural:(SN00297140)	3178498	312.18132	76.81687500000001	524_sirius_535	535
-245	1	1	1	1	0.9318602184498713	-8.95816073949484	0.9999999999999999	103.22750372214095	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26404	867.965	10809_sirius_11580	11580
-246	1	1	3	3	0.9310523445960204	-16.252830271473425	0.9999999999999999	42.294058000125446	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12836	479.03	4245_sirius_4397	4397
-247	1	1	1	1	0.930546148551346	-155.58143313866427	0.9999999999999999	144.8142933839867	C19H33NO	[M + H]+	ARLNCELWGQDJPO	InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3	(2E,4Z)-1-piperidin-1-yltetradeca-2,4-dien-1-one	CCCCCCCCCC=CC=CC(=O)N1CCCCC1	6.30000019	11130083;21634290;71365554	COCONUT:(CNP0266874);Natural Products:(UNPD14643);PubChem:(11130083 21634290 71365554);SuperNatural:(SN00257210);PubMed	3178562	292.26419	874.4525	10883_sirius_11655	11655
-248	1	1	1	1	0.9301625579562047	-3.9744015629614826	0.9999999999999999	140.2318031526321	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20158	599.4483190917967	6363_sirius_6708	6708
-249	1	1	1	1	0.9296850830341142	-120.82384171250577	0.9999999999999999	42.30351099298906	C16H25NO5	[M + H]+	WEFXZOOWEFIMCT	InChI=1S/C16H25NO5/c1-10-13(18)14(19)15(20)16(21-10)22-12-6-4-11(5-7-12)8-9-17(2)3/h4-7,10,13-16,18-20H,8-9H2,1-3H3	alpha-L-Mannopyranoside, 4-(2-(dimethylamino)ethyl)phenyl 6-deoxy-	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCN(C)C)O)O)O	0.988500237	183333	COCONUT:(CNP0293175);Natural Products:(UNPD102115);PubChem:(183333);SuperNatural:(SN00297140)	3178498	312.18116	103.9861515724659	577_sirius_590	590
-250	1	1	2	2	0.928999539682034	-135.4781290813001	0.9999999999999999	95.92298599867662	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25375	734.2278125	9146_sirius_9771	9771
-251	1	1	3	3	0.9288040324559159	-25.753721276525134	0.9999999999999999	126.00944505933862	C27H46O9	[M - H2O + H]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	497.3116	665.0745312500001	7692_sirius_8157	8157
-252	1	1	1	1	0.9272430198687652	-64.17769659493476	0.9999999999999999	110.12657207293273	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23827	810.52515625	10078_sirius_10796	10796
-253	1	1	1	1	0.9266944397099841	-67.19518374927979	0.9999999999999999	69.44506655260747	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08609	680.4953125	8154_sirius_8677	8677
-254	1	1	1	1	0.9260914402142941	-116.02163105980215	0.9999999999999999	80.59711286549114	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.1548	639.0025	7251_sirius_7686	7686
-255	1	1	1	1	0.9260900091518217	-260.898509427017	0.9999999999999999	66.60769729679853	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22297	704.8871875	8582_sirius_9154	9154
-256	1	1	1	1	0.9255152340758994	-53.654725742701466	0.9999999999999999	39.355631599622214	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12377	631.4884374999999	7086_sirius_7496	7496
-257	1	1	1	1	0.9254565326638486	-61.035395198681975	0.9999999999999999	45.086186211083664	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12345	574.521875	5898_sirius_6199	6199
-258	1	1	1	1	0.9250826852548977	-75.39750296605517	0.9999999999999999	53.27941644212632	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14435	728.8031249999999	9059_sirius_9676	9676
-259	1	1	1	1	0.9246580325486532	-125.6781058398708	0.9974874371859295	38.15997371202033	C15H20N2O6	[M + H]+	SLOQSNHEHSCLGS	InChI=1S/C15H20N2O6/c1-7-3-9-10(4-8(7)2)17(15(23)14(22)16-9)5-11(19)13(21)12(20)6-18/h3-4,11-13,18-21H,5-6H2,1-2H3,(H,16,22)	1,2,3,4-Tetrahydroquinoxalin-2,3-dione, 1-ribityl-6,7-dimethyl-	CC1=CC2=C(C=C1C)N(C(=O)C(=O)N2)CC(C(C(CO)O)O)O	-1.20000005	605462;12997612	COCONUT:(CNP0236289);Natural Products:(UNPD108765 UNPD216725);PubChem:(605462 12997612)	2129922	325.14011	238.83125	1221_sirius_1253	1253
-260	1	1	3	3	0.9231746603590469	-18.777727158381307	0.9999999999999999	40.42432364318714	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12835	322.451875	2362_sirius_2431	2431
-261	1	1	1	1	0.9191041721071372	-38.15763691717816	0.9999999999999999	101.62748871019625	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23832	844.9589570979774	10466_sirius_11209	11209
-262	1	1	1	1	0.9170716155516001	-209.97276367473978	0.9999999999999999	104.2738511638187	C24H33NO4	[M + H]+	HJSUXGALSFTJIF	InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3	(3S)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3	5.5999999	1808237;1808238;1808239;1808240;4835069	COCONUT:(CNP0317934 CNP0386145);PubChem:(1808237 1808238 1808239 1808240 4835069);SuperNatural:(SN00063755 SN00063756);ZINC bio:(ZINC02161431 ZINC02161433)	3153922	400.24875	605.0875000000001	6499_sirius_6855	6855
-263	1	1	1	1	0.9166755104362488	-54.329812367159846	0.9999999999999999	43.32695106789446	C15H15NO4	[M + H]+	VGIFBSQQOUBLSS	InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20)	N-protocatechuoyltyramine	C1=CC(=CC=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O	1.96909654	44521377	COCONUT:(CNP0259662);Natural Products:(UNPD10545);PubChem:(44521377);SuperNatural:(SN00161107);MeSH:(44521377);PubMed	3178566	274.10779	244.93649088112068	1260_sirius_1294	1294
-264	1	1	1	1	0.916631529146326	-60.3001758399052	0.9999999999999999	69.71378816802401	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08612	688.62	8266_sirius_8809	8809
-265	1	2	1	2	0.9158287376119609	-317.52181166859845	0.011055276381909547	20.259574210923752	C19H19N7OS	[M + H]+	MCZGLCZEVMRFAP	InChI=1S/C19H19N7OS/c20-23-18(27)12-28-19-25-24-17(26(19)13-6-2-1-3-7-13)11-10-16-21-14-8-4-5-9-15(14)22-16/h1-9H,10-12,20H2,(H,21,22)(H,23,27)	2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide	C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)CCC3=NC4=CC=CC=C4N3	2.4000001	38125	PubChem:(38125);PubChem class - safety and toxic	67108866	394.14378	320.52750000000003	2347_sirius_2416	2416
-266	1	1	1	1	0.9154238073766783	-53.12722521574481	0.9999999999999999	58.914590749047534	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12364	510.18194866246085	4669_sirius_4858	4858
-267	1	1	1	1	0.914598513235759	-145.23515751929975	0.9999999999999999	83.00154001290547	C24H35NO3	[M + H]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	386.26929	752.0125	9401_sirius_10052	10052
-268	1	1	1	1	0.9143614333652925	-140.8328558262055	0.992964824120603	53.870346511129455	C21H28N2O5	[M + H]+	FEZBIKUBAYAZIU	InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)	Benzacot	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.64181447	5577;25273237;92044365	HMDB:(14800);SuperNatural:(SN00001631);ZINC bio:(ZINC00538509);additional;HSDB:(138-56-7);MeSH:(5577);PubMed;NORMAN:(NS00010374);COCONUT:(CNP0037955 CNP0122584);PubChem:(5577 25273237 92044365);CHEBI:(27796);PubChem class - bio and metabolites;KEGG:(C07178);PubChem class - safety and toxic;Training Set;PubChem class - drug	121398126	389.20806	378.53375	3079_sirius_3168	3168
-269	1	4	1	5	0.9136869154397391	-184.45173030215088	0.02663316582914573	11.599148884805143	C16H29N3O6S	[M + Na]+	HXJDWCWJDCOHDG	InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	Hexylglutathione	CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	-1.79999995	5140;5141;97536;445875;14389509;20055624;25243918;44629458;46936899;92210012;92210013	ZINC bio:(ZINC03874923);additional;MeSH:(97536);PubMed;COCONUT:(CNP0341892);PubChem:(5140 5141 97536 445875 14389509 20055624 25243918 44629458 46936899 92210012 92210013);CHEBI:(27704);PubChem class - bio and metabolites;KEGG:(C02886);Training Set;PubChem class - drug;Biocyc:(CPD0-1455)	52980070	414.1684	642.2049999999999	7319_sirius_7764	7764
-270	1	1	1	1	0.912922420671786	-102.17404861667121	0.9999999999999999	114.49494306940392	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23286	825.9884374999999	10260_sirius_10993	10993
-271	1	1	1	1	0.9112899561717785	-75.08187593150178	0.9999999999999999	140.16366610884367	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29536	902.3595071239024	11274_sirius_12082	12082
-272	1	1	1	1	0.9106210352448252	-46.86985633454623	0.9999999999999999	52.177524676608215	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11791	484.27750000000003	4322_sirius_4482	4482
-273	1	1	1	1	0.9088257394518233	-12.663708667425325	0.9999999999999999	69.47650852655477	C21H27NO3	[M + H]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	342.20631	729.8732295467657	9083_sirius_9703	9703
-274	1	3	1	4	0.9087257149278114	-65.370479111666	0.1733668341708543	25.64413240284735	C21H25NO3	[M + K]+	KAYVDASZRFLFRZ	InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2	Dehydropipernoline	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.30000019	147128;6439947;16098225	COCONUT:(CNP0192928);HMDB:(40811);KNApSAcK:(34476);Natural Products:(UNPD123819 UNPD79639 UNPD136113);PubChem:(147128 6439947 16098225);SuperNatural:(SN00280219 SN00158970 SN00160813);PubChem class - bio and metabolites;MeSH:(6439947);Training Set;PubMed	19972190	378.14701	730.3787490844727	9070_sirius_9689	9689
-275	1	1	1	1	0.908326102415369	-99.41794425543668	0.9999999999999999	61.66116295731352	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14432	899.29125	11211_sirius_12004	12004
-276	1	1	1	1	0.9071855086589321	-24.497843039635686	0.9999999999999999	78.7083849360361	C19H26O10	[M + H3N + H]+	WMJMUBCEXZDILC	InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O	-0.557413399	38363079;38363084;45360328;44715457;125416071;125416072;125416073;125416074	COCONUT:(CNP0159349 CNP0218833);Natural Products:(UNPD202200);PubChem:(38363079 38363084 45360328 44715457 125416071 125416072 125416073 125416074);SuperNatural:(SN00032625 SN00030299 SN00032624 SN00030300 SN00032623 SN00032622);ZINC bio:(ZINC31169353 ZINC31169357 ZINC35454681 ZINC35454685 ZINC35454688 ZINC35454690);Training Set	3203074	432.18716	325.00433673837983	2411_sirius_2481	2481
-277	1	1	1	1	0.9071288903265747	-89.3031342597806	0.9999999999999999	69.19669790260241	C33H38O19	[M + H]+	PZZQBFPNMPUQLY	InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O	-2.4000001	71665645	COCONUT:(CNP0116666);Natural Products:(UNPD229746);PubChem:(71665645)	2129922	739.20779	300.6493896484375	2060_sirius_2115	2115
-278	1	1	1	1	0.9066878633498705	-95.02187876074136	0.9999999999999999	96.29567676402783	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14437	639.7113906784414	7268_sirius_7704	7704
-279	1	1	1	1	0.9062393656166398	-97.62093221658732	0.9999999999999999	46.34912492240712	C20H21NO6	[M + H]+	UZZPBWYFWMABBU	InChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)	CBMicro_003767	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC2=CC3=C(C=C2)OCO3	2.79999995	1742074;1742075;2826371	COCONUT:(CNP0371004);PubChem:(1742074 1742075 2826371);SuperNatural:(SN00051803);ZINC bio:(ZINC02083103)	3153922	372.14489	482.34000000000003	4305_sirius_4461	4461
-280	1	1	1	1	0.9033714921271658	-75.37580557342297	0.9999999999999999	79.17101380423357	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14433	665.706875	7710_sirius_8178	8178
-281	1	1	1	1	0.9033336021791026	-77.87834436846423	0.9999999999999999	159.09185394717628	C23H41NO	[M + H]+	KEKYDAUAAYJDRA	InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25)	null	CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C	7.57394028	""	COCONUT:(CNP0190380);Natural Products:(UNPD11613)	2129920	348.32582	989.0181041382998	12615_sirius_13593	13593
-282	1	1	1	1	0.9022859861272294	-111.01120927729758	0.9999999999999999	87.56327892220393	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.1446	625.3078509676284	6950_sirius_7349	7349
-283	1	1	1	1	0.9022047620299478	-109.56211652644419	0.9999999999999999	90.628883089704	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14416	620.6508756811548	6829_sirius_7220	7220
-284	1	1	1	1	0.9021414704353972	-53.68644343263835	0.9999999999999999	65.62614000969671	C16H18N2O3	[M + H]+	GCEWZHZOKCEERL	InChI=1S/C16H18N2O3/c1-20-14-6-5-12(10-15(14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)	Oprea1_026334	COC1=C(C=C(C=C1)CCNC(=O)C2=CN=CC=C2)OC	2.0	2168362	COCONUT:(CNP0395377);PubChem:(2168362);SuperNatural:(SN00064004);PubMed;ZINC bio:(ZINC02765638)	3153986	287.13931	333.48625	2535_sirius_2612	2612
-285	1	1	1	1	0.9014905163119745	-297.8424642143654	0.9999999999999999	90.36068915622147	C22H33NO4	[M + H]+	TYUIQBSNZJOMTI	InChI=1S/C22H33NO4/c1-16(2)22(9-11-27-21(4,5)14-22)8-10-23(17(3)24)13-18-6-7-19-20(12-18)26-15-25-19/h6-7,12,16H,8-11,13-15H2,1-5H3	N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]acetamide	CC(C)C1(CCOC(C1)(C)C)CCN(CC2=CC3=C(C=C2)OCO3)C(=O)C	3.79999995	1751017;1751018;3722774	COCONUT:(CNP0376145);PubChem:(1751017 1751018 3722774);SuperNatural:(SN00053119 SN00053118);ZINC bio:(ZINC02094292 ZINC02094294)	3153922	376.24892	710.09875	8690_sirius_9268	9268
-286	1	1	1	1	0.8998987151397236	-167.87334930722778	0.9999999999999999	66.9625214538486	C24H34N2O3	[M + H]+	ZHRGKDDDZCFYDL	InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2	null	C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5	4.0999999	26742831	COCONUT:(CNP0136078);PubChem:(26742831);SuperNatural:(SN00021893);ZINC bio:(ZINC15673170)	3153922	399.26487	775.96875	9703_sirius_10382	10382
-287	1	1	1	1	0.8994453212205725	-90.60349530573107	0.9999999999999999	94.74945357846538	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13928	458.01246289676203	4004_sirius_4139	4139
-288	1	1	1	1	0.8991981181775399	-74.18518434698814	0.9999999999999999	79.60996365886388	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.30055	948.0060351946656	11984_sirius_12872	12872
-289	1	1	1	1	0.8991924168244748	-239.2126245479596	0.9999999999999999	129.92840509987568	C24H33NO4	[M + H]+	HJSUXGALSFTJIF	InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3	(3S)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3	5.5999999	1808237;1808238;1808239;1808240;4835069	COCONUT:(CNP0317934 CNP0386145);PubChem:(1808237 1808238 1808239 1808240 4835069);SuperNatural:(SN00063755 SN00063756);ZINC bio:(ZINC02161431 ZINC02161433)	3153922	400.24885	729.495	9069_sirius_9688	9688
-290	1	1	1	1	0.8990838533451458	-51.30975981773215	0.9999999999999999	89.41204597649427	C15H25NO	[M + H]+	ZPSGREUUQGTKDE	InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3	Piperidine, 1-(1-oxo-2,4-decadienyl)-	CCCCCC=CC=CC(=O)N1CCCCC1	4.0999999	11118018;21634287;73816694	COCONUT:(CNP0218603);KNApSAcK:(37547);Natural Products:(UNPD120960 UNPD28907);PubChem:(11118018 21634287 73816694);SuperNatural:(SN00315365 SN00292845);PubMed	3178578	236.20107	698.97796875	8428_sirius_8986	8986
-291	1	1	1	1	0.8989451997148568	-39.56455953700799	0.9999999999999999	81.69297958696443	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23811	815.9548323059082	10143_sirius_10866	10866
-292	1	1	1	1	0.8986504215408285	-79.68650610320653	0.9999999999999999	54.64168919879722	C19H31N	[M + H]+	LGXNHBTVFPAZSF	InChI=1S/C19H31N/c1-7-15-20(6)16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h1,10,12,14H,8-9,11,13,15-16H2,2-6H3	N,3,7,11-tetramethyl-N-prop-2-ynyldodeca-2,6,10-trien-1-amine	CC(=CCCC(=CCCC(=CCN(C)CC#C)C)C)C	5.5999999	3028221;6366858;6446209;6446212;24837748	PubChem:(3028221 6366858 6446209 6446212 24837748);PubChem class - safety and toxic	67108866	274.25338	606.3803125000001	6519_sirius_6876	6876
-293	1	1	1	1	0.8985557056207741	-63.20057215844868	0.9999999999999999	64.58952694625319	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08613	676.53	8063_sirius_8577	8577
-294	1	1	1	1	0.8984815007921111	-37.986317589926244	0.9999999999999999	120.06688733116452	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24846	893.8307591965291	11152_sirius_11943	11943
-295	1	1	1	1	0.8983864863303157	-80.45496702139809	0.9999999999999999	69.9628499259155	C18H25NO	[M + H]+	BZWGVLKXFYINRC	InChI=1S/C18H25NO/c20-17(19-14-8-3-9-15-19)18(12-6-2-7-13-18)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2	Ambcb7677338	C1CCC(CC1)(C2=CC=CC=C2)C(=O)N3CCCCC3	4.0999999	2197578	PubChem class - safety and toxic;PubChem:(2197578);PubMed	67108930	272.20135	725.19595703125	8996_sirius_9607	9607
-296	1	1	1	1	0.8983639458193478	-196.00089087402392	0.9999999999999999	102.06613916542955	C31H44N2O4	[M + H]+	IQEDQEFKHVXVLW	InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34)	(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-[(E)-hept-1-enyl]-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide	CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4	6.5	11272161	COCONUT:(CNP0298675);Natural Products:(UNPD54488);PubChem:(11272161);SuperNatural:(SN00389839)	3178498	509.3384	829.05	10291_sirius_11027	11027
-297	1	1	1	1	0.8972887884496464	-62.4865440194226	0.9999999999999999	38.85072226299918	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12352	348.96375	2740_sirius_2820	2820
-298	1	1	1	1	0.8959584611254824	-30.16958100808077	0.9999999999999999	86.65039452430948	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11274	491.29	4417_sirius_4582	4582
-299	1	1	1	1	0.895910499186621	-96.4905404023699	0.9999999999999999	56.53214074085224	C18H28N2O4	[M + H]+	GOEMGAFJFRBGGG	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)	Sectral	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	2.188169	1978;155082;155083;5231297;6931616;29010886;45038074;76974369	HMDB:(15324);SuperNatural:(SN00001918 SN00001179);ZINC bio:(ZINC00156792 ZINC00968255);additional;MeSH:(1978);PubMed;NORMAN:(NS00006043);COCONUT:(CNP0037032 CNP0335115);PubChem:(1978 155082 155083 5231297 6931616 29010886 45038074 76974369);CHEBI:(62101 2379);PubChem class - bio and metabolites;KEGG:(C06803);PubChem class - safety and toxic;Training Set;PubChem class - drug	121397614	337.21293	303.02125	2103_sirius_2160	2160
-300	1	1	2	2	0.8954941474625696	-17.530674423013533	0.9999999999999999	60.75875400454515	C12H13NO5	[M + H]+	SVFKZPQPMMZHLZ	InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	Oprea1_559484	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O	0.300000012	562665;13958181;73903885	COCONUT:(CNP0003661);HMDB:(29355);PubChem:(562665 13958181 73903885);ZINC bio:(ZINC13373496 ZINC13373497);PubChem class - bio and metabolites;PubMed	18882634	252.08676	276.727766520977	1690_sirius_1732	1732
-301	1	1	1	1	0.8952668426314174	-207.26524440911922	0.9999999999999999	106.64305879522327	C28H33NO4	[M + H]+	AVKOXLQFEXCUQS	InChI=1S/C28H33NO4/c1-19(2)21-9-6-20(7-10-21)8-13-26(30)29-16-15-28(31)14-4-3-5-23(28)27(29)22-11-12-24-25(17-22)33-18-32-24/h6-13,17,19,23,27,31H,3-5,14-16,18H2,1-2H3	1-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one	CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	5.30000019	4265187;6569481;16399631;124385556;124385557;127254177	COCONUT:(CNP0399904);PubChem:(4265187 6569481 16399631 124385556 124385557 127254177);SuperNatural:(SN00082328);ZINC bio:(ZINC08917828)	3153922	448.24868	782.1112890625	9774_sirius_10464	10464
-302	1	1	1	1	0.8950136058613947	-76.75047415854576	0.9999999999999999	129.1472859135362	C14H20O3	[M + H]+	WJWKAOZYWGTRKP	InChI=1S/C14H20O3/c1-10(2)6-7-11-8-12(15-3)9-13(16-4)14(11)17-5/h6,8-9H,7H2,1-5H3	null	CC(=CCC1=C(C(=CC(=C1)OC)OC)OC)C	3.58975458	""	COCONUT:(CNP0100276)	2097152	237.14847	703.6318749999999	8533_sirius_9102	9102
-303	1	1	1	1	0.8948358534019676	-50.94688907502324	0.9999999999999999	75.38324982388542	C18H25NO2	[M + H]+	LNWXDGQUTGHICD	InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21)	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dienamide	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	4.69999981	14427415	COCONUT:(CNP0231279);Natural Products:(UNPD95311);PubChem:(14427415);SuperNatural:(SN00028372);ZINC bio:(ZINC31154946)	3186690	288.19633	645.191875	7384_sirius_7830	7830
-304	1	1	1	1	0.8944523857510221	-117.64526987217991	0.9999999999999999	54.798306768190585	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23284	842.1897668457032	10444_sirius_11187	11187
-305	1	1	1	1	0.8944410321903798	-140.4681009569276	0.9994974874371858	42.342518444294875	C24H31NO4	[M + H]+	FDATWRLUYRHCJE	InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3	Uvinul A Plus	CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O	6.5	10111431;136212431	NORMAN:(NS00019490);COCONUT:(CNP0113223);PubChem:(10111431 136212431);CHEBI:(136006);MeSH:(10111431);PubChem class - safety and toxic;PubMed	69468262	398.23335	889.8087499999999	11097_sirius_11882	11882
-306	1	1	2	2	0.8943393565328362	-2.8813519433170525	0.9999999999999999	116.51313700722645	C22H26O6	[M - H2O + H]+	PEUUVVGQIVMSAW	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3	Eudesmin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.9000001	1549047;73117;1715374;234823;325601;325602;467005;7000209;7068868;7299790;6326690;6992053;6993828;12309534;11870582;16760079;16464946;24011677;101876449;137795855	SuperNatural:(SN00143350 SN00156863 SN00357770 SN00354767 SN00367101 SN00360281 SN00002450);ZINC bio:(ZINC01668160 ZINC02048937 ZINC03996196 ZINC13827619);additional;MeSH:(73117 234823 325601 137795855);PubMed;COCONUT:(CNP0163646);KNApSAcK:(640);Natural Products:(UNPD115150 UNPD172290 UNPD154309 UNPD181689 UNPD169113 UNPD141133);PubChem:(1549047 73117 1715374 234823 325601 325602 467005 7000209 7068868 7299790 6326690 6992053 6993828 12309534 11870582 16760079 16464946 24011677 101876449 137795855);CHEBI:(23);KEGG:(C10561);PubChem class - safety and toxic;Training Set	70836598	369.16983	583.4117138671875	6084_sirius_6413	6413
-307	1	1	1	1	0.893939514550097	-96.92314303023606	0.9999999999999999	133.68903508066822	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23277	856.0625	10638_sirius_11397	11397
-308	1	1	1	1	0.8933763576233434	-43.62106806019453	0.9999999999999999	52.050622722414445	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11795	326.8525	2452_sirius_2524	2524
-309	1	1	1	1	0.8931318702841138	-148.57215933708454	0.9999999999999999	52.98599286045956	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11853	304.5425805664063	2137_sirius_2194	2194
-310	1	1	1	1	0.8930886274858769	-177.53712790141554	0.9999999999999999	45.35247857059329	C11H19N5O2	[M + H]+	ZRJHYOXNWCMGMW	InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)	2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine	C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N	-1.39999998	449095;5288107;9856385;9856386;21778598;137347862	COCONUT:(CNP0281442);KNApSAcK:(16181);Natural Products:(UNPD31188 UNPD135925);PubChem:(449095 5288107 9856385 9856386 21778598 137347862);SuperNatural:(SN00403086 SN00254051);PubChem class - bio and metabolites	19955730	254.16142	75.88099609375001	492_sirius_503	503
-311	1	1	1	1	0.8929728547371526	-95.86966807467431	0.9999999999999999	54.34822846862101	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14434	891.691171875	11121_sirius_11907	11907
-312	1	1	1	1	0.8926482621834125	-264.92260961614363	0.9999999999999999	25.854271275392858	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.27475	880.0634765625	10954_sirius_11730	11730
-313	1	1	1	1	0.8922853669924905	-65.01037421058099	0.9999999999999999	97.48413612109304	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08619	699.6225000000001	8435_sirius_8994	8994
-314	1	1	1	1	0.8917657643537109	-95.94208076829189	0.9999999999999999	59.24885781914978	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.30084	933.461875	11747_sirius_12606	12606
-315	1	2	1	2	0.8898836477905969	-297.4590419368876	0.9125628140703519	31.323860408776262	C30H34N2O7	[M + H]+	UDDLQPQKIJUXHP	InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36)	2-[[1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CCC(=O)N3CCC(CC3)C(=O)NC(CC4=CC=CC=C4)C(=O)O	3.20000005	4966251;16404763;24280544	COCONUT:(CNP0153492 CNP0331854);PubChem:(4966251 16404763 24280544);SuperNatural:(SN00109996);ZINC bio:(ZINC70700957)	3153922	535.24444	594.4359326171875	6308_sirius_6652	6652
-316	1	1	1	1	0.8896511140032907	-2.616100869797411	0.9999999999999999	137.7187021869473	C21H22O6	[M - H2O + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	353.13851	629.3299169921875	7029_sirius_7435	7435
-317	1	1	1	2	0.8894301791434474	-35.298263080813555	0.9849246231155779	26.538036105917314	C13H12O7	[M + Na]+	QVPHNABUSKBIMG	InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)	null	C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O	1.0	25796461;45359757;68721301;101957850	COCONUT:(CNP0049840 CNP0123794);Natural Products:(UNPD21774);PubChem:(25796461 45359757 68721301 101957850);SuperNatural:(SN00020691 SN00299205 SN00020479);CHEBI:(134253 139431);ZINC bio:(ZINC13542612 ZINC14585686);PubMed	3186786	303.0483	315.1725	2280_sirius_2346	2346
-318	1	1	1	1	0.8888694810592745	-18.515066875302693	0.9999999999999999	60.65907852034064	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.12823	523.8848028749194	4932_sirius_5140	5140
-319	1	1	1	1	0.8885676765924808	-55.06192292880261	0.9999999999999999	63.84672128558318	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.14979	367.1575	2972_sirius_3060	3060
-320	1	1	1	1	0.8875241510360076	-87.63315932319749	0.9999999999999999	121.67659709552005	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23834	791.258310546875	9861_sirius_10557	10557
-321	1	1	1	1	0.8873335904688254	-102.63756185551095	0.9999999999999999	55.030954861927526	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14449	710.0365405273437	8683_sirius_9260	9260
-322	1	1	1	1	0.8860822017190793	-238.6754586092934	0.0	73.8405635778419	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22307	728.9380957031249	9060_sirius_9678	9678
-323	1	1	1	1	0.8852486138286988	-2.3124814623726375	0.9999999999999999	26.470874760318203	C16H35N	[M + H]+	FJLUATLTXUNBOT	InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3	Alamine 6	CCCCCCCCCCCCCCCCN	5.92697525	8926;3701362;117668646	NORMAN:(NS00013449);PubChem:(8926 3701362 117668646);YMDB Mine;additional;MeSH:(8926);PubChem class - safety and toxic;PubMed;KEGG Mine	43017568326	242.28457	700.2793648529052	8483_sirius_9044	9044
-324	1	1	1	1	0.8848284969301062	-82.88955339195395	0.9999999999999999	33.82096026946956	C15H17NO	[M + H]+	YRXPWVCSCXEVLJ	InChI=1S/C15H17NO/c17-15-8-7-12-5-1-2-6-13(12)14(15)11-16-9-3-4-10-16/h1-2,5-8,17H,3-4,9-11H2	Oprea1_397509	C1CCN(C1)CC2=C(C=CC3=CC=CC=C32)O	3.0999999	194653;4186336;44667290	MeSH:(194653);Training Set;PubChem:(194653 4186336 44667290);PubMed	16454	228.13863	569.8299218750001	5800_sirius_6093	6093
-325	1	1	1	1	0.8845334140496225	-43.065048593328555	0.9999999999999999	120.80661859755304	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24858	904.399125327455	11291_sirius_12100	12100
-326	1	1	1	1	0.8837070298345716	-52.86166923136303	0.9999999999999999	88.46882284340786	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08603	714.78	8826_sirius_9418	9418
-327	1	1	1	1	0.8835501048148742	-112.55650249991274	0.9999999999999999	66.84107049603152	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14424	960.4200000000001	12205_sirius_13115	13115
-328	1	1	3	3	0.8815832402778729	-4.3556933794168815	0.9999999999999999	131.64702577433832	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.19149	415.23125	3491_sirius_3606	3606
-329	1	1	1	1	0.8814476035422644	-78.6354020485244	0.9999999999999999	114.3829795307684	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23837	806.096504031167	10019_sirius_10730	10730
-330	1	1	1	1	0.8814057039627184	-90.68436310561201	0.9999999999999999	135.74678017611913	C14H21NO	[M + H]+	SNFDOCOZZFRJEQ	InChI=1S/C14H21NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-11,13H,12H2,1-3H3,(H,15,16)	null	CC=CC=CC=CC=CC(=O)NCC(C)C	3.13399363	""	COCONUT:(CNP0000309)	2097152	220.16997	709.5065625	8645_sirius_9218	9218
-331	1	1	1	1	0.8813836193766443	-62.318407215851295	0.9999999999999999	54.99198986511415	C19H31NO	[M + H]+	DHGGORSOUREXQR	InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3	null	CCCCCC=CCCC=CC=CC(=O)N1CCCCC1	5.30000019	11173777;85424382	COCONUT:(CNP0121080);Natural Products:(UNPD222268);PubChem:(11173777 85424382);PubMed	2129986	290.24835	838.6542187499999	10405_sirius_11147	11147
-332	1	1	1	1	0.8812406756367341	-204.76734241523866	0.0	76.76209939735527	C31H44N2O4	[M + H]+	IQEDQEFKHVXVLW	InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34)	(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-[(E)-hept-1-enyl]-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide	CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4	6.5	11272161	COCONUT:(CNP0298675);Natural Products:(UNPD54488);PubChem:(11272161);SuperNatural:(SN00389839)	3178498	509.33815	860.190625	10690_sirius_11456	11456
-333	1	1	1	1	0.8811940000846304	-45.86574090959491	0.9999999999999999	85.65481935679556	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.1445	596.4725	6326_sirius_6670	6670
-334	1	1	1	1	0.8811454314064646	-2.221189670724828	0.9999999999999999	107.59914422256243	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22236	709.8187499999999	8666_sirius_9242	9242
-335	1	1	1	1	0.8805426876584118	-123.87345839307395	0.9999999999999999	47.285246429370986	C15H15NO3	[M + H]+	IKQQXQLLOSZQOS	InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2	null	C1CC=CN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.83684707	""	COCONUT:(CNP0310097)	2097152	258.11259	588.082265625	6206_sirius_6542	6542
-336	1	1	1	1	0.8804137573371953	-184.3917272947818	0.9999999999999999	137.22215415352812	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25383	422.395	3552_sirius_3667	3667
-337	1	1	3	3	0.878840799216409	-4.669565117311231	0.9999999999999999	124.32061923654786	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.1915	454.9375	3966_sirius_4100	4100
-338	1	1	1	1	0.8785921173590775	-115.22981077637297	0.9999999999999999	43.31192063117766	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12822	484.5856734468043	4334_sirius_4494	4494
-339	1	1	1	1	0.8782568298054277	-113.25882099680071	0.9999999999999999	172.6588965334211	C20H33NO3	[M + H]+	QYPLHBZIMGVCOV	InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)	2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic Acid	CCC=CCC=CCC=CCCCCCCCC(=O)NCC(=O)O	5.19999981	11515538;72991292;135563671	PubChem:(11515538 72991292 135563671);PubMed;CHEBI:(142679 142736)	98	336.25378	635.12421875	7172_sirius_7594	7594
-340	1	1	1	1	0.8782382051362606	-63.62893561629707	0.9999999999999999	102.55474122628776	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29025	727.34125	9036_sirius_9652	9652
-341	1	1	1	1	0.8780998002393089	-34.29757587442259	0.9999999999999999	82.05946352213398	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19139	541.09921875	5296_sirius_5532	5532
-342	1	1	1	1	0.8780608298486805	-108.96423572716677	0.9999999999999999	117.91869930519643	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23282	877.2009375	10921_sirius_11695	11695
-343	1	1	1	1	0.8774000395031617	-56.09424496303913	0.9999999999999999	56.9385488027994	C15H15NO5	[M + H]+	XRVIWWMFPXBKLJ	InChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21)	null	C1=CC(=C(C=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O)O	1.70000005	10062685	COCONUT:(CNP0185318);Natural Products:(UNPD46716);PubChem:(10062685)	2129922	290.10271	218.54932061116483	1004_sirius_1033	1033
-344	1	1	1	1	0.8770142696073191	-104.66752443475464	0.9999999999999999	71.40061691215024	C21H29NO4	[M + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	360.21723	275.630625	1673_sirius_1715	1715
-345	1	1	1	1	0.8768654299885155	-223.82488446357277	0.9999999999999999	49.536188353860055	C31H44N2O4	[M + H]+	IQEDQEFKHVXVLW	InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34)	(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-[(E)-hept-1-enyl]-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide	CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4	6.5	11272161	COCONUT:(CNP0298675);Natural Products:(UNPD54488);PubChem:(11272161);SuperNatural:(SN00389839)	3178498	509.3378	807.035	10028_sirius_10740	10740
-346	1	1	1	1	0.8756996850645152	-258.78942192815316	0.007537688442211057	126.44729127940825	C18H29N3O4	[M + Na]+	ZLDDZZMJRUFHTG	InChI=1S/C18H29N3O4/c1-24-15-12-14(13-16(25-2)18(15)23)6-7-17(22)21-11-4-3-9-20-10-5-8-19/h6-7,12-13,20,23H,3-5,8-11,19H2,1-2H3,(H,21,22)	null	COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCCCNCCCN	0.899999976	129847081	PubChem:(129847081);COCONUT:(CNP0112721)	2097154	374.20473	716.29	8848_sirius_9442	9442
-347	1	1	1	1	0.8755381179890445	-114.68662240864207	0.9999999999999999	78.02442499928362	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12834	448.5832563018799	3876_sirius_4002	4002
-348	1	1	1	1	0.8747215154814502	-4.18774318711686	0.9999999999999999	57.29388176494291	C18H37NO	[M + H]+	LYRFLYHAGKPMFH	InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)	Adogen 42	CCCCCCCCCCCCCCCCCC(=O)N	6.57537651	31292;57432293	HMDB:(34146);PubChem class - food;SuperNatural:(SN00224519);Maconda:(CON00105);additional;HSDB:(124-26-5);MeSH:(31292);PubMed;NORMAN:(NS00003249);COCONUT:(CNP0310603);KNApSAcK:(37572);Natural Products:(UNPD68544);PubChem:(31292 57432293);YMDB Mine;CHEBI:(34900);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C13846);PubChem class - safety and toxic;Training Set	51761694590	284.29537	936.1621875000001	11794_sirius_12655	12655
-349	1	1	1	1	0.8731445917258442	-85.61314241252133	0.9999999999999999	153.64465730595893	C22H33NO	[M + H]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	328.26389	900.2674259069562	11240_sirius_12040	12040
-350	1	1	1	1	0.8731166783059103	-33.575085433626825	0.9999999999999999	53.09419572684587	C15H17NO3	[M + H3N + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	277.15534	310.888671875	2219_sirius_2277	2277
-351	1	1	1	1	0.8729745405595949	-92.22818267223444	0.9999999999999999	38.742354941625486	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13422	512.3452891109885	4710_sirius_4903	4903
-352	1	1	1	1	0.8727735825235523	-5.353572968750885	0.9999999999999999	76.81311578774658	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14414	711.375	8716_sirius_9297	9297
-353	1	1	1	1	0.8723876132425873	-15.626938039738068	0.9999999999999999	100.21771592377928	C23H26O8	[M - H2O + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	413.16007	614.2902844238281	6704_sirius_7079	7079
-354	1	1	1	1	0.8721711615655481	-13.875104683022865	0.9999999999999999	76.42879987378002	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15491	446.63259765625	3855_sirius_3980	3980
-355	1	1	1	1	0.8721154627648736	-167.26068655417234	0.9999999999999999	120.40873866215794	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21643	770.4681250000001	9607_sirius_10276	10276
-356	1	2	1	2	0.871825159220529	-365.5821619772588	0.15075376884422112	15.821133416888987	C28H29N5O	[M + Na]+	SHRZPPGBHUQHFN	InChI=1S/C28H29N5O/c1-20-31-26-18-30-14-11-27(26)33(20)19-21-12-15-32(16-13-21)28(34)17-25(22-5-3-2-4-6-22)23-7-9-24(29)10-8-23/h2-11,14,17-18,21H,12-13,15-16,19,29H2,1H3	null	CC1=NC2=C(N1CC3CCN(CC3)C(=O)C=C(C4=CC=CC=C4)C5=CC=C(C=C5)N)C=CN=C2	4.19999981	11059434;10478979;56978328	MeSH:(11059434);PubChem:(11059434 10478979 56978328);PubMed	70	474.22574	887.665	11053_sirius_11837	11837
-357	1	1	1	1	0.8715957845126232	-110.52490550030778	0.9999999999999999	116.15578550821856	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13929	491.92138572352167	4430_sirius_4595	4595
-358	1	1	1	1	0.8709723808245409	-86.66915350577688	0.9999999999999999	73.59285101828036	C19H31N	[M + H]+	LGXNHBTVFPAZSF	InChI=1S/C19H31N/c1-7-15-20(6)16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h1,10,12,14H,8-9,11,13,15-16H2,2-6H3	N,3,7,11-tetramethyl-N-prop-2-ynyldodeca-2,6,10-trien-1-amine	CC(=CCCC(=CCCC(=CCN(C)CC#C)C)C)C	5.5999999	3028221;6366858;6446209;6446212;24837748	PubChem:(3028221 6366858 6446209 6446212 24837748);PubChem class - safety and toxic	67108866	274.25329	593.8103125	6303_sirius_6646	6646
-359	1	1	1	1	0.8703181010491473	-135.40627776963342	0.9999999999999999	88.53143066788867	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14451	607.4356477779654	6561_sirius_6928	6928
-360	1	1	1	1	0.8701139751113831	-16.262413128867895	0.9999999999999999	48.81981551769502	C21H29NO3	[M + H]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	344.22274	765.1441406250001	9547_sirius_10210	10210
-361	1	1	1	1	0.8698543998711575	-13.365905310743186	0.9999999999999999	51.61492865075144	C21H29NO3	[M + H]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	344.22238	771.92162109375	9630_sirius_10299	10299
-362	1	1	1	1	0.8690159392619062	-23.22375125792742	0.9999999999999999	36.56113496876201	C17H17NO3	[M + H]+	BRQQPHKRRCUYLA	InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)	Oprea1_826002	COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.08409619	569674;684238;684239;11483126;119078057;119078059	COCONUT:(CNP0352811);Natural Products:(UNPD219919);PubChem:(569674 684238 684239 11483126 119078057 119078059);SuperNatural:(SN00000401 SN00000400);ZINC bio:(ZINC00050703 ZINC00050704);additional;Training Set;PubMed	3727426	284.12853	569.0825	5780_sirius_6071	6071
-363	1	1	1	1	0.8680597426600172	-273.3348507399856	0.9999999999999999	89.44613424293439	C23H33NO5	[M + H]+	BUINUCNDQWMMGI	InChI=1S/C23H33NO5/c1-5-24(6-2)15-16-29-23-21(28-4)14-13-20(27-3)22(23)19(26)12-9-17-7-10-18(25)11-8-17/h7-8,10-11,13-14,19,25-26H,5-6,9,12,15-16H2,1-4H3	4-[3-[2-[2-(diethylamino)ethoxy]-3,6-dimethoxyphenyl]-3-hydroxypropyl]phenol	CCN(CC)CCOC1=C(C=CC(=C1C(CCC2=CC=C(C=C2)O)O)OC)OC	3.70000005	13248273	PubChem:(13248273);PubChem class - safety and toxic	67108866	404.2442	554.70009765625	5572_sirius_5844	5844
-364	1	1	1	1	0.8674239252449379	-13.55483767621011	0.9999999999999999	139.22799342917804	C23H26O8	[M - H2O + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	413.15987	630.6806506347657	7074_sirius_7484	7484
-365	1	1	1	1	0.8670856806734745	-60.83092504003063	0.9999999999999999	200.87459747445786	C20H35NO3	[M + H]+	YCRHZEHWEYAHCO	InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)	linoleoyl glycine	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O	5.9000001	4372;5353808;6433346;9997235	COCONUT:(CNP0215585);PubChem:(4372 5353808 6433346 9997235);CHEBI:(93339);additional;MeSH:(6433346);PubChem class - safety and toxic;Training Set;PubMed	69746790	338.26957	657.895234375	7576_sirius_8030	8030
-366	1	1	1	1	0.8663955462604849	-2.7085786444869613	0.9999999999999999	111.59598764367905	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22212	703.9030277347565	8549_sirius_9119	9119
-367	1	1	3	3	0.8657346763683276	-56.69647759767571	0.9999999999999999	131.75372827295016	C23H35NO	[M + H]+	VPLAVHOOGNSQTN	InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3	null	CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1	6.8206377	""	COCONUT:(CNP0183069);Natural Products:(UNPD127784)	2129920	342.27966	788.44375	9851_sirius_10547	10547
-368	1	1	1	1	0.8639332259427172	-52.23618092404283	0.9999999999999999	95.74160470148664	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08595	729.825	9071_sirius_9690	9690
-369	1	1	1	1	0.8638561613616909	-18.96111508440836	0.9999999999999999	98.83059398771591	C23H26O8	[M + H3N + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	448.19708	630.565224609375	7053_sirius_7462	7462
-370	1	1	1	1	0.8636233440627025	-24.40942582881941	0.9999999999999999	34.27025073689624	C17H17NO3	[M + H]+	BRQQPHKRRCUYLA	InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)	Oprea1_826002	COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.08409619	569674;684238;684239;11483126;119078057;119078059	COCONUT:(CNP0352811);Natural Products:(UNPD219919);PubChem:(569674 684238 684239 11483126 119078057 119078059);SuperNatural:(SN00000401 SN00000400);ZINC bio:(ZINC00050703 ZINC00050704);additional;Training Set;PubMed	3727426	284.1286	488.36875000000003	4383_sirius_4548	4548
-371	1	1	1	1	0.8635330421313989	-2.887707230108021	0.9999999999999999	91.15869775618856	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22262	919.7550000000001	11520_sirius_12356	12356
-372	1	1	1	1	0.862892623215689	-27.220252945050856	0.9999999999999999	78.65285708847004	C21H29NO3	[M + H]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	344.2226	775.5982803955528	9700_sirius_10379	10379
-373	1	1	1	1	0.8627618786587532	-27.7268145526897	0.9999999999999999	70.56118623353328	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15965	604.0324531441943	6465_sirius_6820	6820
-374	1	1	1	1	0.8613471437898712	-59.6041143433238	0.9999999999999999	66.38197498783362	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08612	662.1600000000001	7625_sirius_8083	8083
-375	1	1	1	1	0.8611326456082051	-122.47426761955586	0.9999999999999999	163.60395935153494	C22H35NO2	[M + H]+	OVKKNJPJQKTXIT	InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide (20:5, n-3)	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO	4.69999981	5283450;13604139;44373478;54171584;101438819	COCONUT:(CNP0001524);HMDB:(13649);PubChem:(5283450 13604139 44373478 54171584 101438819);CHEBI:(71467);additional;PubChem class - bio and metabolites;Training Set;PubMed	19415146	346.27437	792.2279389953612	9877_sirius_10573	10573
-376	1	1	1	1	0.8605860861937901	-139.23371979219013	0.9999999999999999	77.75061756276226	C16H17NO4	[M + H]+	BVFLEPVRTQXJQL	InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2	N-(5-(3,4-Methylenedioxyphenyl)-2,4-pentadienoyl)morpholine	C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	1.87932074	213320;6445256	PubChem class - safety and toxic;PubChem:(213320 6445256);PubMed	67108930	288.12376	606.9021875000001	6533_sirius_6893	6893
-377	1	1	1	1	0.8599407749239001	-64.52446931498203	0.9999999999999999	62.87056804957682	C15H19NO3	[M + H]+	GTOFGNOMRUHITA	InChI=1S/C15H19NO3/c1-11(2)7-8-16-15(17)6-4-12-3-5-13-14(9-12)19-10-18-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,17)	3-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)prop-2-enamide	CC(C)CCNC(=O)C=CC1=CC2=C(C=C1)OCO2	3.06983805	2189703;2903996	PubChem:(2189703 2903996);COCONUT:(CNP0001327)	2097154	262.14408	574.9290862962417	5926_sirius_6230	6230
-378	1	1	1	1	0.859816179590428	-168.96975168636962	0.9999999999999999	65.4565758235298	C18H18O8	[M + Na]+	ASAWUXMEXFAFMU	InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3	Futoxide	CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4	0.800000012	161314;494082;5317437;11111226;10428704;11439855;98511695;98511696;98511697;98511698;133550420	COCONUT:(CNP0392535);KNApSAcK:(36940);Natural Products:(UNPD165499 UNPD2392);PubChem:(161314 494082 5317437 11111226 10428704 11439855 98511695 98511696 98511697 98511698 133550420);SuperNatural:(SN00388760 SN00155491 SN00291439);ZINC bio:(ZINC04962900);MeSH:(161314);PubMed	3186774	385.08998	559.089814453125	5631_sirius_5907	5907
-379	1	1	1	1	0.8596205397471398	-19.312064103594192	0.9999999999999999	74.65505770616981	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.12847	515.1650756835937	4782_sirius_4978	4978
-380	1	1	1	1	0.858767046903712	-34.1652971659706	0.9999999999999999	68.14921846767177	C18H15NO5	[M + H]+	HVURGXJLCPDJCM	InChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)	CBMicro_021133	C1OC2=C(O1)C=C(C=C2)CNC(=O)C=CC3=CC4=C(C=C3)OCO4	2.70000005	2163558;1741289;868635	COCONUT:(CNP0227534);KNApSAcK:(34386);PubChem:(2163558 1741289 868635);SuperNatural:(SN00045379);ZINC bio:(ZINC00433632)	3153938	326.10337	439.15	3740_sirius_3860	3860
-381	1	1	1	1	0.8587251340168711	-156.80872788410184	0.9999999999999999	137.02280518042835	C39H58O4	[M + Na]+	AUWOAGOXMBZJAJ	InChI=1S/C39H58O4/c1-28(17-13-19-30(3)21-22-39-36(7,8)25-33(41)27-38(39,10)43-39)15-11-12-16-29(2)18-14-20-31(4)23-34-35(5,6)24-32(40)26-37(34,9)42/h11-22,32-34,40-42H,23-27H2,1-10H3	(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol	CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C)CC3C(CC(CC3(C)O)O)(C)C	9.69999981	59356929	PubChem:(59356929);COCONUT:(CNP0086406)	2097154	613.42419	996.1321821407976	12689_sirius_13684	13684
-382	1	1	1	1	0.856404908616038	-220.14325196232605	0.9999999999999999	37.008215908724594	C24H34N2O3	[M + H]+	ZHRGKDDDZCFYDL	InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2	null	C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5	4.0999999	26742831	COCONUT:(CNP0136078);PubChem:(26742831);SuperNatural:(SN00021893);ZINC bio:(ZINC15673170)	3153922	399.26515	746.4293749999999	9298_sirius_9937	9937
-383	1	1	1	1	0.8552504661191115	-62.329637796360714	0.9999999999999999	68.66649835060129	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12352	471.9648391918565	4133_sirius_4278	4278
-384	1	1	1	1	0.8548167236106574	-99.15871693603465	0.9999999999999999	88.77720111219787	C22H33NO	[M + H]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	328.26381	893.7397555901109	11139_sirius_11928	11928
-385	1	1	1	1	0.8547123920308003	-64.48531857438347	0.9999999999999999	115.10272049831752	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29024	740.785	9229_sirius_9864	9864
-386	1	1	1	1	0.8546331680758105	-39.554689062463474	0.9999999999999999	115.9024326315888	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24829	855.9070474123955	10627_sirius_11386	11386
-387	1	1	1	1	0.854247671396094	-141.1569537254778	0.9999999999999999	100.09053203444796	C17H19NO5	[M + H]+	CNJOJYZDMBPQTJ	InChI=1S/C17H19NO5/c19-13(12-4-7-15-16(10-12)23-11-22-15)5-6-14(20)17(21)18-8-2-1-3-9-18/h4,7,10H,1-3,5-6,8-9,11H2	Piperodione	C1CCN(CC1)C(=O)C(=O)CCC(=O)C2=CC3=C(C=C2)OCO3	1.5	71665599	COCONUT:(CNP0124320);Natural Products:(UNPD217018);PubChem:(71665599);PubMed	2129986	318.13431	560.724609375	5659_sirius_5936	5936
-388	1	1	1	1	0.8541322416690019	-9.817409355388781	0.9999999999999999	116.54991838045088	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.2535	835.9855220939489	10382_sirius_11124	11124
-389	1	1	1	1	0.853737942471321	-67.92569419744584	0.9999999999999999	46.94717332328496	C11H15NO3S	[M + H]+	OMOLDRXZKFFGJI	InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)	Croneton sulfoxide	CCS(=O)CC1=CC=CC=C1OC(=O)NC	1.22529387	3035207;92843885;92843886	NORMAN:(NS00000132);COCONUT:(CNP0002499);HMDB:(40289);PubChem:(3035207 92843885 92843886);additional;PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8676720650	242.08499	152.3419338989258	603_sirius_617	617
-390	1	1	1	1	0.8535240057114092	-173.17646123423006	0.9999999999999999	101.48076686283528	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26575	686.2782267761231	8220_sirius_8756	8756
-391	1	1	1	1	0.8530817704865327	-2.5654519316756264	0.9999999999999999	86.69274721598578	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22247	913.427744140625	11409_sirius_12229	12229
-392	1	1	1	1	0.8530604819789959	-7.234794056733459	0.9999999999999999	56.71895021836694	C20H18O6	[M + H]+	DDWGQGZPYDSYEL	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2	Hinokinin	C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.70000005	327062;442879;5316186;12304468;10871927;11002708	SuperNatural:(SN00002630 SN00002632 SN00002631 SN00001862);ZINC bio:(ZINC00900115 ZINC01872255 ZINC01872258 ZINC01872259);MeSH:(442879);Plantcyc:(CPD-17598);PubMed;COCONUT:(CNP0212422);KNApSAcK:(2608);Natural Products:(UNPD129629 UNPD3638);PubChem:(327062 442879 5316186 12304468 10871927 11002708);CHEBI:(5722);PubChem class - bio and metabolites;KEGG:(C10627);Training Set;Biocyc:(CPD-17598)	20113782	355.118	642.4017020845413	7331_sirius_7777	7777
-393	1	1	1	1	0.8526835372852977	-3.295545593543835	0.9999999999999999	85.57854081432518	C24H32O7	[M + H3N + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	450.24908	709.4360955810548	8661_sirius_9237	9237
-394	1	1	1	1	0.8516455018529078	-30.97953195760173	0.9999999999999999	103.99566958182102	C26H41NO2	[M + H]+	JTSNNDBVDQFVEG	InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h6-7,9-10,18-21,28H,2-5,8,11-17,22-23H2,1H3,(H,27,29)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	7.9000001	44222268	COCONUT:(CNP0204803);Natural Products:(UNPD15452);PubChem:(44222268);SuperNatural:(SN00368930);additional;Training Set	3719170	400.32162	935.666953125	11787_sirius_12647	12647
-395	1	1	1	1	0.851213838596319	-247.59996913664924	0.0	24.18087602147807	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22289	793.1175000000001	9887_sirius_10583	10583
-396	1	1	1	1	0.8511560647398022	-39.64376945006325	0.9999999999999999	14.740121286539992	C15H19NO3	[M + Na]+	XCBIVSYMPNVWRX	InChI=1S/C15H19NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4,6,10H,1-3,5,7-9,11H2	null	C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3	2.94167876	9965088	COCONUT:(CNP0365715);Natural Products:(UNPD131632);Training Set;PubChem:(9965088);PubMed	2146370	284.12631	458.49232818603514	4009_sirius_4146	4146
-397	1	1	2	2	0.8500797619496737	-35.64676371994601	0.9999999999999999	47.45143479754477	C16H17NO3	[M + H]+	RZZOZECFGLWGQV	InChI=1S/C16H17NO3/c1-20-13-8-6-12(7-9-13)10-11-17-16(19)14-4-2-3-5-15(14)18/h2-9,18H,10-11H2,1H3,(H,17,19)	Benzamide, 2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-	COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2O	3.29999995	18107456	COCONUT:(CNP0260318);Natural Products:(UNPD21935);PubChem:(18107456);SuperNatural:(SN00372667);ZINC bio:(ZINC11639218)	3186690	272.12842	609.4566113281251	6604_sirius_6972	6972
-398	1	1	1	1	0.849631536837	-3.206620854659237	0.9999999999999999	104.13649568463774	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22257	899.358369140625	11229_sirius_12027	12027
-399	1	1	1	1	0.8487636756080251	-8.740682535859861	0.9999999999999999	107.19638914385884	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25383	826.7156409881712	10268_sirius_11002	11002
-400	1	1	1	1	0.8469888689915346	-105.93934574307411	0.9999999999999999	41.772916830285446	C20H23NO6	[M + H]+	BDRTZXBHPMDADX	InChI=1S/C20H23NO6/c1-25-16-10-13(4-6-15(16)22)5-7-19(23)21-9-8-14-11-17(26-2)20(24)18(12-14)27-3/h4-7,10-12,22,24H,8-9H2,1-3H3,(H,21,23)	(E)-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	COC1=CC(=CC(=C1O)OC)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC	2.84809327	11964492;73155225	COCONUT:(CNP0227058);Natural Products:(UNPD179502);PubChem:(11964492 73155225);SuperNatural:(SN00345311);PubMed	3178562	374.1606	404.62982072462023	3387_sirius_3498	3498
-401	1	1	1	1	0.8468751604954189	-4.387497253434498	0.9999999999999999	86.35008574348845	C24H32O7	[M + H3N + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	450.24876	703.5048202514649	8550_sirius_9120	9120
-402	1	1	1	1	0.846782112641616	-5.671519836262846	0.9999999999999999	73.86246294692634	C11H11NO3	[M + H]+	XGILAAMKEQUXLS	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)	bmse000409	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	1.30389476	92904;676157;676158;9548603;6920148;6920149;139025994	HMDB:(671);ZINC bio:(ZINC00039098 ZINC00039099);additional;MeSH:(92904);Plantcyc:(INDOLE_LACTATE);PubMed;NORMAN:(NS00014853);COCONUT:(CNP0082919 CNP0416375);Natural Products:(UNPD31711 UNPD35260);PubChem:(92904 676157 676158 9548603 6920148 6920149 139025994);YMDB Mine;CHEBI:(55528 17282 55529 24813);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C22006 C02043);PubChem class - safety and toxic;Training Set;Biocyc:(INDOLE_LACTATE CPD-21492)	51626568046	206.08147	283.77250000000004	1786_sirius_1832	1832
-403	1	1	1	2	0.8443493758888707	-320.10429284400186	0.9969849246231155	57.86853556878913	C21H26N2O9	[M + H]+	VNVRDLSPDQOAQQ	InChI=1S/C21H26N2O9/c1-9(2)13-20(32-21-18(29)17(28)16(27)12(8-24)31-21)23-14(19(22-13)30-3)15(26)10-4-6-11(25)7-5-10/h4-7,9,12,16-18,21,24-25,27-29H,8H2,1-3H3	null	CC(C)C1=C(N=C(C(=N1)OC)C(=O)C2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O	0.699999988	132579597	MeSH:(132579597);PubChem:(132579597);PubMed	70	451.17217	179.6562548828125	706_sirius_726	726
-404	1	1	1	1	0.8441504847454259	-85.73664593098819	0.9999999999999999	150.59195110500366	C23H41NO	[M + H]+	KEKYDAUAAYJDRA	InChI=1S/C23H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,16-19,22H,4-7,10-15,20-21H2,1-3H3,(H,24,25)	null	CCCCCC=CCCCCCCC=CC=CC(=O)NCCC(C)C	7.57394028	""	COCONUT:(CNP0190380);Natural Products:(UNPD11613)	2129920	348.32621	995.5796952512162	12677_sirius_13669	13669
-405	1	1	1	1	0.8435672417817396	-7.927129897014236	0.9999999999999999	67.98792859322899	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14422	592.4082678649463	6285_sirius_6627	6627
-406	1	1	1	1	0.8434091694152569	-72.48185627047991	0.9999999999999999	109.93632202045328	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23848	798.69	9937_sirius_10642	10642
-407	1	2	1	2	0.8425720808835915	-330.2280293127006	0.7688442211055276	36.595302456657414	C29H32N2O7	[M + H]+	NOHDIBNMFNLOAX	InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32)	4-{[(4-butoxyphenoxy)acetyl]carbonohydrazonoyl}-2-ethoxyphenyl 4-methoxybenzoate	CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC	5.80000019	3874514;5943827;9639820	PubChem:(3874514 5943827 9639820);PubChem class - safety and toxic	67108866	521.22907	528.4110156249999	5012_sirius_5222	5222
-408	1	1	1	1	0.8424953899985229	-135.7955784597865	0.9999999999999999	18.247032330965475	C13H15NO8	[M + Na]+	DNANDISVMCIALN	InChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)	null	COC1=CC(=CC(=C1O)OC)C(=O)NC(CC(=O)O)C(=O)O	-0.100000001	100914230	COCONUT:(CNP0246515);KNApSAcK:(28275);Natural Products:(UNPD153310);PubChem:(100914230);SuperNatural:(SN00230615)	3178514	336.06945	207.30375	903_sirius_929	929
-409	1	1	1	1	0.8421235289841277	-51.31799493417897	0.9999999999999999	28.330007042371903	C16H31NO	[M + H]+	NJPQAIBZIHNJDO	InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3	Lauryl pyrrolidone	CCCCCCCCCCCCN1CCCC1=O	5.4000001	62459	NORMAN:(NS00001486);PubChem:(62459);MeSH:(62459);PubChem class - safety and toxic;Training Set;PubMed	67387462	254.2479	861.4189495872374	10711_sirius_11477	11477
-410	1	1	1	1	0.842085611330842	-24.198126412561738	0.9999999999999999	86.28559622728206	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26393	924.9946061208332	11625_sirius_12474	12474
-411	1	1	1	1	0.8418521730796461	-428.0778859611844	0.9944723618090453	50.70177458184523	C24H35NO11	[M + H]+	FJQIMTBNSLGKIV	InChI=1S/C24H35NO11/c1-3-32-17(28)5-4-13-10-15-14(6-8-26)12-34-22(15)23(33-9-7-25-2)21(13)36-24-20(31)19(30)18(29)16(11-27)35-24/h10,12,16,18-20,24-27,29-31H,3-9,11H2,1-2H3/p+1	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OCC[NH2+]C)OC=C2CCO	0.0	""	COCONUT:(CNP0025443 CNP0307638);SuperNatural:(SN00171278)	3145728	514.22911	325.6984375	2430_sirius_2502	2502
-412	1	1	1	1	0.8416085691264688	-6.473846858244787	0.9999999999999999	59.01394205882137	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14433	680.12	8113_sirius_8631	8631
-413	1	1	1	1	0.840727877065363	-164.0193085183836	0.9999999999999999	81.35898037005491	C23H33NO	[M + H]+	FYJNQBREUXLQNQ	InChI=1S/C23H33NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22(3)5-2/h7-8,11-14,17-20,22H,4-6,15-16,21H2,1-3H3,(H,24,25)	null	CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)CC	6.2701807	""	COCONUT:(CNP0000305)	2097152	340.26378	894.19390625	11154_sirius_11945	11945
-414	1	1	1	2	0.8398194139207045	-165.861118350067	0.9999999999999999	87.93561174682708	C11H15NO10	[M + H]+	GAQNUGISBQJMKO	InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)	beta-CG	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O	-2.79999995	189741;21125622;72715786	COCONUT:(CNP0001603);HMDB:(13220);PubChem:(189741 21125622 72715786);CHEBI:(76942 77065);PubChem class - bio and metabolites;MeSH:(189741 72715786);KEGG:(C20775);PubMed;Biocyc:(CPD-16470)	18876782	322.07745	76.05228637695313	506_sirius_517	517
-415	1	1	1	1	0.839663390572579	-60.31681946626452	0.9999999999999999	151.15765090197633	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.14459	479.797412109375	4258_sirius_4413	4413
-416	1	1	1	1	0.8396113188788403	-64.48903484604936	0.9999999999999999	46.81462766974649	C17H19NO3	[M + H]+	MSFSOKSJYMQMBP	InChI=1S/C17H19NO3/c1-20-15-9-8-13(12-16(15)21-2)10-11-18-17(19)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)	Oprea1_006759	COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2)OC	3.21134853	272506	MeSH:(272506);PubChem class - safety and toxic;PubChem:(272506);PubMed	67108934	286.14401	487.8152978515625	4365_sirius_4527	4527
-417	1	1	1	1	0.837860406904564	-16.856596300289954	0.9999999999999999	113.82245817374205	C23H26O8	[M + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	431.17028	630.6843212890626	7075_sirius_7485	7485
-418	1	1	1	1	0.836257076446087	-61.661079306258046	0.9999999999999999	45.304104805626565	C14H19NO3	[M + H]+	AJFSLACTVIYWHG	InChI=1S/C14H19NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3,5,7,10H,4,6,8-9H2,1-2H3,(H,15,16)	1,3-Benzodioxole-5-propanamide, N-(2-methylpropyl)-	CC(C)CNC(=O)CCC1=CC2=C(C=C1)OCO2	2.73607397	13096267	COCONUT:(CNP0142335);Natural Products:(UNPD189288);PubChem:(13096267);KEGG Mine	8592064514	250.14409	503.615224609375	4589_sirius_4769	4769
-419	1	1	1	1	0.835962719423445	-105.6642975219369	0.9999999999999999	95.08006785243826	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13415	437.5709977960587	3710_sirius_3829	3829
-420	1	1	1	1	0.8350132759170512	-87.64784970490219	0.9999999999999999	143.4179407021048	C22H33NO	[M + H]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	328.26387	882.0802749042616	10984_sirius_11763	11763
-421	1	1	1	1	0.8349947876329311	-18.333903164062924	0.9999999999999999	132.92522080780347	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25391	818.53	10171_sirius_10899	10899
-422	1	1	1	1	0.8340710808734917	-40.30888456884091	0.9999999999999999	101.90999306049507	C23H36O12	[M + H3N + H]+	LVOGPECZHVNNHD	InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC	-0.800000012	75528926;124906197;124906198;124906199;124906200	COCONUT:(CNP0273534);Training Set;PubChem:(75528926 124906197 124906198 124906199 124906200);additional	2637826	522.25522	413.37875	3465_sirius_3579	3579
-423	1	1	1	1	0.833382119935464	-67.18816084143488	0.9999999999999999	54.644826967573195	C20H29NO3	[M + H]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	332.22284	738.29171875	9213_sirius_9844	9844
-424	1	1	1	1	0.8329366665052227	-150.59778308229906	0.9999999999999999	51.53632171725682	C16H19NO2	[M + H]+	QDAARMDLSCDBFU	InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2	null	C1CCN(CC1)C(=O)C=CC=CC2=CC=C(C=C2)O	3.0803721	10131321;86001004;131752556	COCONUT:(CNP0106771);HMDB:(39125);Natural Products:(UNPD41733);PubChem:(10131321 86001004 131752556);SuperNatural:(SN00357203);PubChem class - bio and metabolites;MeSH:(10131321);PubMed	19955790	258.14897	518.59	4837_sirius_5040	5040
-425	1	1	1	1	0.8321188833378833	-11.725390793352906	0.9999999999999999	72.56248891074515	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.1445	611.2891669932804	6635_sirius_7005	7005
-426	1	1	1	1	0.8319315986116398	-377.55216164595	0.9999999999999999	56.5765961088062	C29H44N2O3	[M + H]+	AYGVFFVZOSXORJ	InChI=1S/C29H44N2O3/c1-24(2)7-5-8-25(3)9-6-10-26(4)13-19-32-20-18-30-14-16-31(17-15-30)22-27-11-12-28-29(21-27)34-23-33-28/h7,9,11-13,21H,5-6,8,10,14-20,22-23H2,1-4H3	4-(2-(Farnesyloxy)ethyl)-1-(3,4-methylenedioxybenzyl)piperazine	CC(=CCCC(=CCCC(=CCOCCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C)C)C	6.4000001	3051283;6446874	PubChem:(3051283 6446874);PubChem class - safety and toxic	67108866	469.34319	928.7168750000001	11708_sirius_12563	12563
-427	1	1	1	1	0.831740801551273	-53.42926951912104	0.9999999999999999	160.24617759122722	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13948	628.74375	7014_sirius_7419	7419
-428	1	1	1	1	0.8312271668550358	-2.9568295510798	0.9999999999999999	68.37356539604495	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22279	622.64234375	6866_sirius_7259	7259
-429	1	1	1	1	0.8297553752118805	-254.62944933792545	0.9999999999999999	72.11099840676586	C28H35NO3	[M + H]+	FPVFEIBTNZKHAV	InChI=1S/C28H35NO3/c1-20(2)22-14-11-21(12-15-22)13-16-26(30)29-19-18-28(31)17-7-6-9-24(28)27(29)23-8-4-5-10-25(23)32-3/h4-5,8,10-16,20,24,27,31H,6-7,9,17-19H2,1-3H3	1-(2-methoxyphenyl)-2-{3-[4-(1-methylethyl)phenyl]acryloyl}octahydroisoquinolin-4a(2H)-ol	CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O	5.4000001	1758934;3842679;5937747;6569631;11862532;16399776;28873259;28873263;28873270;71964094;124832950;124832951;127254202	COCONUT:(CNP0185423);PubChem:(1758934 3842679 5937747 6569631 11862532 16399776 28873259 28873263 28873270 71964094 124832950 124832951 127254202);SuperNatural:(SN00087508);ZINC bio:(ZINC12860703)	3153922	434.2696	910.21875	11377_sirius_12195	12195
-430	1	1	1	1	0.829337442604113	-63.667040653375714	0.9999999999999999	57.85345842223372	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11251	387.4194304251671	3181_sirius_3274	3274
-431	1	1	1	1	0.8279860905166727	-53.499060507885304	0.9999999999999999	100.41136228644918	C16H12O3	[M + H]+	ATKADZVINWFQOE	InChI=1S/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2	3-Benzo[1,3]dioxol-5-yl-1-phenyl-propenone	C1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=CC=CC=C3	3.58319569	95472;5354492;44118918	PubChem class - safety and toxic;PubChem:(95472 5354492 44118918);PubMed	67108930	253.08602	721.895	8936_sirius_9541	9541
-432	1	1	1	1	0.8264573148511473	-32.69448521595464	0.9999999999999999	114.10403364114083	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28542	865.81	10780_sirius_11550	11550
-433	1	1	1	1	0.8258301089016797	-91.19678532538569	0.9999999999999999	68.68401429928761	C14H19NO6	[M + H]+	KCKFMTJCBVSOFL	InChI=1S/C14H19NO6/c1-8(14(17)21-5)15-13(16)9-6-10(18-2)12(20-4)11(7-9)19-3/h6-8H,1-5H3,(H,15,16)	Oprea1_529317	CC(C(=O)OC)NC(=O)C1=CC(=C(C(=C1)OC)OC)OC	1.39999998	928167;928168;3739912	COCONUT:(CNP0362441);PubChem:(928167 928168 3739912);SuperNatural:(SN00047218 SN00047219);ZINC bio:(ZINC00518231 ZINC00518232)	3153922	298.12916	242.445078125	1237_sirius_1269	1269
-434	1	1	1	1	0.8247706729131682	-14.039732928793981	0.9999999999999999	104.8777042850099	C19H25NO3	[M + H]+	MIWPBXQTBYPJEF	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2	piperettine	C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.79999995	11141599;85413392;89728367	COCONUT:(CNP0196041);HMDB:(30185);Natural Products:(UNPD69894);PubChem:(11141599 85413392 89728367);SuperNatural:(SN00036762);ZINC bio:(ZINC13838497);PubChem class - bio and metabolites;Training Set;PubMed	19980362	316.19136	692.281163444341	8301_sirius_8847	8847
-435	1	1	1	1	0.824476718628656	-105.16181546074979	0.9999999999999999	56.93166023151275	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13917	390.6902753120661	3225_sirius_3322	3322
-436	1	1	1	1	0.8242591657206274	-261.48725787447955	0.9999999999999999	73.04133534214488	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22294	714.42703125	8818_sirius_9409	9409
-437	1	1	1	1	0.8240090196557016	-14.252153668237789	0.9999999999999999	82.09989929282605	C23H26O8	[M + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	431.17043	614.2792431640626	6705_sirius_7080	7080
-438	1	1	1	1	0.8235085642664629	-202.18632958375085	0.9804020100502514	24.510468273274874	C29H42N2O4	[M + H]+	VKHVHOSTRKKSBV	InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32)	(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide	CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C	6.0999999	11397528	COCONUT:(CNP0106236);Natural Products:(UNPD42927);PubChem:(11397528);SuperNatural:(SN00242088)	3178498	483.32229	602.395	6421_sirius_6770	6770
-439	1	1	1	1	0.8224936415059145	-4.857230771926741	0.9999999999999999	161.1997489707382	C27H46O9	[M + H3N + H]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	532.34855	728.6509884156383	9054_sirius_9670	9670
-440	1	1	1	1	0.8221293285629447	-56.139876033824606	0.9999999999999999	51.83780559899829	C15H16N2O2	[M + H]+	PTRJRRLUUPHYFO	InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)8-10-17-15(18)13-3-2-9-16-11-13/h2-7,9,11H,8,10H2,1H3,(H,17,18)	Oprea1_091899	COC1=CC=C(C=C1)CCNC(=O)C2=CN=CC=C2	2.28965259	790423	COCONUT:(CNP0139944);Natural Products:(UNPD229310);PubChem:(790423);PubMed	2129986	257.12875	373.12484374999997	3030_sirius_3118	3118
-441	1	1	1	1	0.8219523595647038	-45.367738628007054	0.9999999999999999	116.82511856031094	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19111	710.5317176246642	8709_sirius_9290	9290
-442	1	1	3	3	0.8218083260689422	-108.65873215322596	0.9999999999999999	52.852978886281015	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.1185	249.48734374999998	1320_sirius_1354	1354
-443	1	1	1	1	0.8216085959296238	-63.24576383326817	0.9999999999999999	116.48333501424953	C14H27NO	[M + H]+	BBZPUGFXXAPEJY	InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16)	2-Decenamide, N-(2-methylpropyl)-, (E)-	CCCCCCCC=CC(=O)NCC(C)C	4.80000019	11031534;71404146	COCONUT:(CNP0201035);Natural Products:(UNPD136418);PubChem:(11031534 71404146);SuperNatural:(SN00317855);PubMed	3178562	226.2168	737.3663853200648	9181_sirius_9810	9810
-444	1	1	1	1	0.8213216623043617	-57.361611555184936	0.9999999999999999	55.93708158732103	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13939	492.7284887313843	4433_sirius_4598	4598
-445	1	1	1	1	0.8211974715147072	-298.45296102611627	0.9999999999999999	26.11144376759527	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.27488	888.505	11062_sirius_11846	11846
-446	1	1	1	1	0.8198602747510922	-13.009220854060045	0.9999999999999999	105.50485595475266	C25H26O13	[M + H]+	LDVNKZYMYPZDAI	InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2	6,8-Di-C-beta-D-arabinopyranosylapigenin	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O	-2.0999999	183905;12083521;10918510;10951585;14427338;21576179;21576180;21576181;44182780;44257660;44257694;44257695;46240560;46240561;49794095;49794096;49794097;49794098;95223182;95223183;95223184;95223185;102577495;102577496;122391238;124871236;124871237;124462690;129539804;129539805;137333856;137333857;137333858;138392192	COCONUT:(CNP0209010 CNP0419496);KNApSAcK:(6166);Natural Products:(UNPD55701 UNPD36788 UNPD119761 UNPD17991 UNPD19981 UNPD100143 UNPD62044 UNPD119466 UNPD77459);PubChem:(183905 12083521 10918510 10951585 14427338 21576179 21576180 21576181 44182780 44257660 44257694 44257695 46240560 46240561 49794095 49794096 49794097 49794098 95223182 95223183 95223184 95223185 102577495 102577496 122391238 124871236 124871237 124462690 129539804 129539805 137333856 137333857 137333858 138392192);SuperNatural:(SN00311025 SN00280997 SN00039848 SN00327738 SN00039849 SN00302187 SN00397013 SN00163754 SN00299496 SN00162342 SN00272066 SN00039847 SN00387214 SN00162561 SN00162157 SN00039846);CHEBI:(142908 142912 131754 142907);ZINC bio:(ZINC67903258 ZINC67903261 ZINC67903263 ZINC67903265);additional;PubMed	3711090	535.1452	304.38546875	2139_sirius_2196	2196
-447	1	1	1	1	0.8195968487015891	-95.04331784295911	0.9999999999999999	54.696881823173044	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.14978	414.62224365234374	3475_sirius_3590	3590
-448	1	1	1	1	0.8190751897345555	-13.879733956600804	0.9999999999999999	103.042886775727	C25H26O13	[M + H]+	LDVNKZYMYPZDAI	InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2	6,8-Di-C-beta-D-arabinopyranosylapigenin	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O	-2.0999999	183905;12083521;10918510;10951585;14427338;21576179;21576180;21576181;44182780;44257660;44257694;44257695;46240560;46240561;49794095;49794096;49794097;49794098;95223182;95223183;95223184;95223185;102577495;102577496;122391238;124871236;124871237;124462690;129539804;129539805;137333856;137333857;137333858;138392192	COCONUT:(CNP0209010 CNP0419496);KNApSAcK:(6166);Natural Products:(UNPD55701 UNPD36788 UNPD119761 UNPD17991 UNPD19981 UNPD100143 UNPD62044 UNPD119466 UNPD77459);PubChem:(183905 12083521 10918510 10951585 14427338 21576179 21576180 21576181 44182780 44257660 44257694 44257695 46240560 46240561 49794095 49794096 49794097 49794098 95223182 95223183 95223184 95223185 102577495 102577496 122391238 124871236 124871237 124462690 129539804 129539805 137333856 137333857 137333858 138392192);SuperNatural:(SN00311025 SN00280997 SN00039848 SN00327738 SN00039849 SN00302187 SN00397013 SN00163754 SN00299496 SN00162342 SN00272066 SN00039847 SN00387214 SN00162561 SN00162157 SN00039846);CHEBI:(142908 142912 131754 142907);ZINC bio:(ZINC67903258 ZINC67903261 ZINC67903263 ZINC67903265);additional;PubMed	3711090	535.14485	291.15232055664063	1906_sirius_1955	1955
-449	1	1	1	1	0.8166401693397609	-51.494235624284634	0.9999999999999999	134.56386167688382	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24847	907.8017166376114	11337_sirius_12149	12149
-450	1	1	1	1	0.8162898956821086	-175.2571214832202	0.9999999999999999	50.866910221043206	C18H28N2O5	[M + H]+	LGZWEOJKQZVWPE	InChI=1S/C18H28N2O5/c1-13(2)19-18(21)14-11-15(22-3)17(16(12-14)23-4)25-10-7-20-5-8-24-9-6-20/h11-13H,5-10H2,1-4H3,(H,19,21)	N-Isopropyl-3,5-dimethoxy-4-(2-morpholinoethoxy)benzamide	CC(C)NC(=O)C1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC	1.60000002	67424	PubChem:(67424);PubChem class - safety and toxic	67108866	353.20767	456.4024481201171	3980_sirius_4115	4115
-451	1	1	1	1	0.8149917886360187	-271.41568205231744	0.9979899497487437	28.388552505844658	C26H31NO7	[M + Na]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	492.19971	546.8184375000001	5410_sirius_5657	5657
-452	1	1	3	3	0.8124723366418909	-29.558211720780424	0.9999999999999999	63.36816222196671	C12H13NO5	[M - H2O + H]+	SVFKZPQPMMZHLZ	InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	Oprea1_559484	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O	0.300000012	562665;13958181;73903885	COCONUT:(CNP0003661);HMDB:(29355);PubChem:(562665 13958181 73903885);ZINC bio:(ZINC13373496 ZINC13373497);PubChem class - bio and metabolites;PubMed	18882634	234.07638	276.22375	1681_sirius_1723	1723
-453	1	1	1	1	0.8123557302163099	-86.4344287723938	0.9999999999999999	75.5662868652774	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.1284	600.2464203090058	6406_sirius_6754	6754
-454	1	1	1	1	0.8120465263490377	-64.95414578780047	0.9999999999999999	46.841042514756005	C20H29NO3	[M + H]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	332.22274	719.5833593750001	8899_sirius_9498	9498
-455	1	1	3	3	0.811320038278282	-11.910443120532378	0.9999999999999999	100.06772899149375	C24H30O8	[M - H4O2 + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	411.18065	588.0652075195312	6201_sirius_6537	6537
-456	1	1	1	1	0.8105535998270501	-136.32646742069298	0.9999999999999999	120.39849235049337	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21656	764.0421337890625	9531_sirius_10194	10194
-457	1	1	1	1	0.8097242382450117	-11.276954399084138	0.9999999999999999	72.12805606533456	C14H29NO	[M + H]+	QEALYLRSRQDCRA	InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16)	Myristamide	CCCCCCCCCCCCCC(=O)N	4.77852583	69492	SuperNatural:(SN00362595);PubMed;NORMAN:(NS00020015);COCONUT:(CNP0178369);Natural Products:(UNPD122086);PubChem:(69492);YMDB Mine;CHEBI:(137125);PubChem class - bio and metabolites;EcoCyc Mine;PubChem class - safety and toxic;Biocyc:(CPD6666-2);KEGG Mine	60216871010	228.23256	756.6237878916806	9456_sirius_10113	10113
-458	1	1	2	2	0.8094465404993479	-107.07223231675027	0.9999999999999999	51.65897219055224	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15487	607.8725	6575_sirius_6943	6943
-459	1	1	2	2	0.8083575626395026	-5.737962497197389	0.9999999999999999	125.77532966834391	C23H30O6	[M + H]+	FUFHSLKNBJRCDG	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3	Ligraminol A	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.4000001	57390105;56599264;76328343;102445803	COCONUT:(CNP0210192);Natural Products:(UNPD203978 UNPD64810 UNPD110788 UNPD213338);PubChem:(57390105 56599264 76328343 102445803);SuperNatural:(SN00246650 SN00374910);CHEBI:(69663 69670);MeSH:(56599264);PubMed	3178598	403.21201	707.1727239990234	8590_sirius_9162	9162
-460	1	1	1	1	0.8080754217042685	-185.80263931651652	0.9999999999999999	57.845339626034665	C38H46N2O6	[M + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	627.34392	849.80796875	10548_sirius_11297	11297
-461	1	1	1	1	0.8077640151305884	-10.866619621701117	0.9999999999999999	93.72013380022446	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14422	580.1334935878257	6049_sirius_6375	6375
-462	1	1	1	1	0.8076792692390186	-37.7065548240011	0.9999999999999999	74.062825664555	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.20697	732.85625	9128_sirius_9753	9753
-463	1	1	1	2	0.8076698144997464	-129.6156074100774	0.9366834170854272	44.84674794008727	C13H15NO8	[M + H]+	DNANDISVMCIALN	InChI=1S/C13H15NO8/c1-21-8-3-6(4-9(22-2)11(8)17)12(18)14-7(13(19)20)5-10(15)16/h3-4,7,17H,5H2,1-2H3,(H,14,18)(H,15,16)(H,19,20)	null	COC1=CC(=CC(=C1O)OC)C(=O)NC(CC(=O)O)C(=O)O	-0.100000001	100914230	COCONUT:(CNP0246515);KNApSAcK:(28275);Natural Products:(UNPD153310);PubChem:(100914230);SuperNatural:(SN00230615)	3178514	314.08748	207.48053210157423	906_sirius_932	932
-464	1	1	1	1	0.8069496837873987	-15.909543288853682	0.9999999999999999	46.75434770001802	C12H15NO2	[M + H]+	VASUQTGZAPZKFK	InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3	Oprea1_325770	CC1=NCCC2=CC(=C(C=C12)OC)OC	1.60000002	22652;101683365	COCONUT:(CNP0247590);PubChem:(22652 101683365);SuperNatural:(SN00050623);ZINC bio:(ZINC01667098);additional;Training Set;PubMed	3694658	206.11801	217.33625	977_sirius_1004	1004
-465	1	1	1	1	0.806640254337724	-9.046554450084013	0.9999999999999999	115.81356839548641	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28479	899.8364380474411	11228_sirius_12026	12026
-466	1	1	3	3	0.8062822826776308	-6.943857937660978	0.9999999999999999	79.01129642513791	C12H10O4	[M - H2O + H]+	RHBGITBPARBDPH	InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)	Piperic acid	C1OC2=C(O1)C=C(C=C2)C=CC=CC(=O)O	2.14161348	94305;5771622;5370536;13001420;13001421;22182051;21139889;88782749	HMDB:(33779);SuperNatural:(SN00333135 SN00002625 SN00318859 SN00292099 SN00320600);ZINC bio:(ZINC01870371 ZINC12410298);additional;MeSH:(5370536);PubMed;NORMAN:(NS00007553);COCONUT:(CNP0070146 CNP0229122);Natural Products:(UNPD63495 UNPD70235 UNPD21006 UNPD122850);PubChem:(94305 5771622 5370536 13001420 13001421 22182051 21139889 88782749);CHEBI:(37316);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677810286	201.05506	472.9761435849249	4186_sirius_4335	4335
-467	1	1	1	1	0.8059470815190999	-187.53918721076914	0.9999999999999999	117.06059321268353	C24H37NO2	[M + H]+	DPRSBWGNESQTLG	InChI=1S/C24H37NO2/c1-24-13-12-20-19-9-7-18(27)16-17(19)6-8-21(20)22(24)10-11-23(24)25-14-4-2-3-5-15-26/h7,9,16,20-23,25-27H,2-6,8,10-15H2,1H3	Hexolame	CC12CCC3C(C1CCC2NCCCCCCO)CCC4=C3C=CC(=C4)O	5.53668118	196635;5092027;92958731;92958732;92958733;92958734	MeSH:(196635);PubChem:(196635 5092027 92958731 92958732 92958733 92958734);PubMed	70	372.29006	643.1275	7329_sirius_7775	7775
-468	1	1	1	1	0.805205964053631	-276.21536505306227	0.9999999999999999	118.20467405722266	C24H33NO4	[M + H]+	HJSUXGALSFTJIF	InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3	(3S)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3	5.5999999	1808237;1808238;1808239;1808240;4835069	COCONUT:(CNP0317934 CNP0386145);PubChem:(1808237 1808238 1808239 1808240 4835069);SuperNatural:(SN00063755 SN00063756);ZINC bio:(ZINC02161431 ZINC02161433)	3153922	400.24882	698.9978125	8434_sirius_8992	8992
-469	1	1	1	1	0.8051389256386244	-10.081583108561333	0.9999999999999999	135.13864963575853	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29566	966.5551820224975	12301_sirius_13220	13220
-470	1	1	1	1	0.8050046338812546	-43.349354506366666	0.9999999999999999	109.51240497485006	C21H29NO3	[M + H]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	344.22236	652.2340252685547	7523_sirius_7977	7977
-471	1	1	1	1	0.8048774151437731	-101.81839579705671	0.9999999999999999	161.7603929689821	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.28992	793.0236938476562	9888_sirius_10585	10585
-472	1	1	1	1	0.8042280094659852	-4.941260864277777	0.9999999999999999	70.60447027807416	C24H32O7	[M - H2O + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	415.21157	703.7781176757812	8547_sirius_9117	9117
-473	1	1	1	1	0.8037987623242755	-242.29696112457725	0.9999999999999999	81.24840141318276	C24H35NO4	[M + H]+	GGAGAVWBROLYIO	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)	Gymnastatin H	CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	5.76499939	11258135;16091098;72772561	COCONUT:(CNP0167965);KNApSAcK:(39308);Natural Products:(UNPD153161);PubChem:(11258135 16091098 72772561);SuperNatural:(SN00279308);MeSH:(16091098);PubMed	3178582	402.26471	744.9293749999999	9282_sirius_9921	9921
-474	1	1	1	1	0.8034478710654516	-167.10827919608025	0.9999999999999999	167.2168870997555	C23H28O5	[M + H]+	VWLNRZMXUGHWIP	InChI=1S/C23H28O5/c1-6-15-9-17(11-20(24-4)23(15)25-5)22-14(3)13(2)21(28-22)16-7-8-18-19(10-16)27-12-26-18/h7-11,13-14,21-22H,6,12H2,1-5H3	null	CCC1=C(C(=CC(=C1)C2C(C(C(O2)C3=CC4=C(C=C3)OCO4)C)C)OC)OC	5.22570753	""	COCONUT:(CNP0128966);Natural Products:(UNPD2740);SuperNatural:(SN00268998)	3178496	385.20184	580.483125	6050_sirius_6376	6376
-475	1	1	1	1	0.8034122083834225	-52.76780291629967	0.9999999999999999	58.162249252140455	C20H23NO2	[M + H]+	NJSAZXBJMATEKS	InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1	null	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C	3.4000001	71816664;102004640;133561924	COCONUT:(CNP0277058);PubChem:(71816664 102004640 133561924);PubMed	2097218	310.18062	413.0137584114075	3467_sirius_3581	3581
-476	1	1	1	1	0.8032033082130291	-40.80890462157222	0.9999999999999999	106.38467640653508	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.2069	756.1794014873244	9449_sirius_10106	10106
-477	1	1	3	3	0.8024440088474318	-6.191023637957832	0.9999999999999999	119.88484071964224	C23H30O6	[M + H]+	FUFHSLKNBJRCDG	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3	Ligraminol A	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.4000001	57390105;56599264;76328343;102445803	COCONUT:(CNP0210192);Natural Products:(UNPD203978 UNPD64810 UNPD110788 UNPD213338);PubChem:(57390105 56599264 76328343 102445803);SuperNatural:(SN00246650 SN00374910);CHEBI:(69663 69670);MeSH:(56599264);PubMed	3178598	403.21237	701.43875	8468_sirius_9027	9027
-478	1	1	1	1	0.8023893876941238	-184.87953791164819	0.9999999999999999	86.13823608315636	C26H43NO2	[M + H]+	ZMKZIKHBSPDWEF	InChI=1S/C26H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H,27,28)	null	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=CC=C1)OC	8.5	73346080;71765533;86237122	COCONUT:(CNP0077277);PubChem:(73346080 71765533 86237122);PubMed	2097218	402.33713	752.3525	9407_sirius_10058	10058
-479	1	1	1	1	0.80222070301657	-247.63175089129493	0.9999999999999999	38.780634502412525	C19H25NO7	[M + H]+	DOLJWTINUGDGHB	InChI=1S/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22)	Ambcb7128909	CC(=O)C1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)(C)C)O)NC(=O)C	0.5	1076090;1330161;1426477;2927801;7082760;7276489;7276490;7276491;7276492;124718738;124718739;124718740;124718741	COCONUT:(CNP0207653);PubChem:(1076090 1330161 1426477 2927801 7082760 7276489 7276490 7276491 7276492 124718738 124718739 124718740 124718741);SuperNatural:(SN00070069);ZINC bio:(ZINC04043221)	3153922	380.17102	306.2735026359558	2167_sirius_2224	2224
-480	1	1	1	1	0.8019390176347971	-4.427714258792923	0.9999999999999999	4079.1599494370157	C22H28O5	[M + H3N + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	390.22814	701.86578125	8476_sirius_9036	9036
-481	1	1	1	1	0.8016498910239424	-40.54184537772844	0.9999999999999999	96.08640919280879	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.20658	775.4734935933352	9686_sirius_10363	10363
-482	1	1	1	1	0.8009534092654169	-5.1747753076233405	0.9999999999999999	197.39098012755574	C16H29NO	[M + H]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	252.23226	806.1262701276905	10013_sirius_10723	10723
-483	1	1	1	1	0.8009152708895935	-32.20060267682446	0.9999999999999999	39.53869597708532	C17H17NO3	[M + H]+	BRQQPHKRRCUYLA	InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)	Oprea1_826002	COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.08409619	569674;684238;684239;11483126;119078057;119078059	COCONUT:(CNP0352811);Natural Products:(UNPD219919);PubChem:(569674 684238 684239 11483126 119078057 119078059);SuperNatural:(SN00000401 SN00000400);ZINC bio:(ZINC00050703 ZINC00050704);additional;Training Set;PubMed	3727426	284.12875	478.39374999999995	4243_sirius_4395	4395
-484	1	1	3	3	0.7996282559529669	-68.66958921870544	0.9999999999999999	66.46585017880805	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11283	349.38118080139157	2739_sirius_2819	2819
-485	1	1	1	1	0.7987006479771278	-129.9824056404799	0.9999999999999999	55.47650220630599	C23H31NO3	[M + H]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	370.23806	865.0065234374999	10774_sirius_11544	11544
-486	1	1	1	1	0.7984376266592836	-19.977130849864164	0.9999999999999999	43.049761623160244	C19H21NO4	[M + H]+	OKMGPBABYTWQIW	InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)	null	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC	3.2839551	84366397;137319023	COCONUT:(CNP0120429);Natural Products:(UNPD229669);PubChem:(84366397 137319023);KEGG Mine	8592064514	328.15519	448.13807074546816	3870_sirius_3996	3996
-487	1	1	1	1	0.7984121141416881	-73.74927261727122	0.9999999999999999	91.74052517936815	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29025	721.1700000000001	8924_sirius_9527	9527
-488	1	1	1	1	0.7983075418736124	-14.938262013656205	0.9989949748743718	66.9117410062169	C28H36O13	[M + H3N + H]+	WEKCEGQSIIQPAQ	InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3	Acanthoside B	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	0.400000006	443024;4486984;5318072;13893577;10325887;11966055;45027870;45482321;69086668;101701119;101423838;124708078;134134621;138114801;137658617;137704766	HMDB:(38261);SuperNatural:(SN00036261 SN00371829 SN00269411 SN00162780 SN00230038 SN00325147 SN00260414 SN00261064 SN00343146 SN00373893);ZINC bio:(ZINC04098934);additional;MeSH:(443024 4486984 45482321 101701119 137704766);PubMed;COCONUT:(CNP0211640);KNApSAcK:(2632);Natural Products:(UNPD86774 UNPD68844 UNPD105147 UNPD83375 UNPD175047 UNPD27609 UNPD63288 UNPD24109 UNPD74711);PubChem:(443024 4486984 5318072 13893577 10325887 11966055 45027870 45482321 69086668 101701119 101423838 124708078 134134621 138114801 137658617 137704766);CHEBI:(28603);PubChem class - bio and metabolites;KEGG:(C10890);Training Set	20504958	598.25069	337.51451171875	2577_sirius_2654	2654
-489	1	1	1	1	0.7974033016106625	-30.754308571459106	0.9999999999999999	48.45390496937689	C14H19NO	[M + H]+	MEZYXXPMKKCROZ	InChI=1S/C14H19NO/c1-2-3-7-12-15-14(16)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3,(H,15,16)	N-pentyl-3-phenylprop-2-enamide	CCCCCNC(=O)C=CC1=CC=CC=C1	3.4000001	347558;5385502	PubChem:(347558 5385502);COCONUT:(CNP0232825)	2097154	218.15432	591.1347734069824	6275_sirius_6617	6617
-490	1	1	1	2	0.7969240399648342	-111.4481418610898	0.9185929648241207	40.764133710411414	C26H46O7	[M + H3N + H]+	SQAUJCLQNBQZMT	InChI=1S/C26H46O7/c1-25(2,3)22-26(4,5)23-6-8-24(9-7-23)33-21-20-32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27/h6-9,27H,10-22H2,1-5H3	17-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15-pentaoxaheptadecan-1-ol	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCO	3.9000001	17245	COCONUT:(CNP0312020);PubChem:(17245);Maconda:(CON00138)	2098178	488.35891	782.7805029296875	9777_sirius_10467	10467
-491	1	1	1	1	0.7966058776112305	-228.15539880413928	0.9999999999999999	63.20448372783085	C19H24N2O4	[M + H]+	LRBDRDUJRAKGKO	InChI=1S/C19H24N2O4/c1-13(22)20-6-4-15-9-19(23)21(7-5-16(15)11-20)10-14-2-3-17-18(8-14)25-12-24-17/h2-3,8,15-16H,4-7,9-12H2,1H3	null	CC(=O)N1CCC2CC(=O)N(CCC2C1)CC3=CC4=C(C=C3)OCO4	1.20000005	26742816	COCONUT:(CNP0074613);PubChem:(26742816);SuperNatural:(SN00021881);ZINC bio:(ZINC15673145)	3153922	345.18158	452.85125000000005	3933_sirius_4066	4066
-492	1	1	1	1	0.7959109904465668	-76.06095870883141	0.9999999999999999	40.11133355393664	C20H23NO2	[M + H]+	NJSAZXBJMATEKS	InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1	null	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C	3.4000001	71816664;102004640;133561924	COCONUT:(CNP0277058);PubChem:(71816664 102004640 133561924);PubMed	2097218	310.18101	398.0487348329053	3315_sirius_3421	3421
-493	1	1	1	1	0.7947418726889888	-92.16723188176972	0.9999999999999999	140.06727104457497	C20H27NO	[M + H]+	TVXTTXCVKUFWRM	InChI=1S/C20H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(22)21-18-15-13-16-19-21/h1,6-7,14,17H,5,8-13,15-16,18-19H2	null	C#CC#CCC=CCCCCCC=CC(=O)N1CCCCC1	5.37505007	""	COCONUT:(CNP0140001);Natural Products:(UNPD191923)	2129920	298.21699	787.9112890625	9845_sirius_10541	10541
-494	1	1	1	1	0.794654825891262	-233.79511410132724	0.9999999999999999	82.17655919533709	C26H29NO5	[M + H]+	XHWDMVJCCDHQOJ	InChI=1S/C26H29NO5/c1-30-20-9-7-19(8-10-20)25-21-4-2-3-13-26(21,29)14-15-27(25)24(28)12-6-18-5-11-22-23(16-18)32-17-31-22/h5-12,16,21,25,29H,2-4,13-15,17H2,1H3	1-[4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one	COC1=CC=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O	4.0999999	1794337;4837096;6216940;6574977;25573238;51444880;51444881;51444882;51444883;129894552	COCONUT:(CNP0310009);PubChem:(1794337 4837096 6216940 6574977 25573238 51444880 51444881 51444882 51444883 129894552);SuperNatural:(SN00079878 SN00079877 SN00079879 SN00079876);ZINC bio:(ZINC08789877 ZINC08789878 ZINC08789879 ZINC08789880)	3153922	436.21281	757.4224999999999	9463_sirius_10122	10122
-495	1	1	1	1	0.7935705728055854	-144.86519347526345	0.9999999999999999	92.8130817349955	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21674	538.286875	5260_sirius_5494	5494
-496	1	1	3	3	0.7923089092671636	-13.321437190085724	0.9999999999999999	79.01763142778356	C24H30O8	[M - H4O2 + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	411.18072	599.9125	6390_sirius_6737	6737
-497	1	1	1	1	0.7921741038119554	-7.3084182026848925	0.9999999999999999	113.38541256933303	C22H28O5	[M + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	373.20132	701.81703125	8492_sirius_9053	9053
-498	1	1	1	1	0.7910090498468706	-10.91750039249748	0.9999999999999999	142.07189066319782	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29517	976.0716416934033	12414_sirius_13347	13347
-499	1	1	1	1	0.7909898007642535	-54.29440403996329	0.9999999999999999	104.47327945246366	C16H21NO3	[M + H]+	RDNRIBOBEOTFJG	InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3	(2E)-3-(3,4-dimethoxyphenyl)-1-piperidylprop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC	2.5999999	2327270;5172570	COCONUT:(CNP0189501);PubChem:(2327270 5172570);PubMed	2097218	276.15986	495.1126253199577	4480_sirius_4649	4649
-500	1	1	1	1	0.790289212058493	-5.367461859207438	0.9999999999999999	62.28089851812763	C14H31N	[M + H]+	PLZVEHJLHYMBBY	InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3	Armeen 14	CCCCCCCCCCCCCCN	5.02854967	16217;15687967;71308881	NORMAN:(NS00009560);COCONUT:(CNP0079841);PubChem:(16217 15687967 71308881);additional;MeSH:(16217);PubChem class - safety and toxic;PubMed	69992518	214.25326	615.2592585890418	6729_sirius_7108	7108
-501	1	1	1	1	0.7900296024563784	-152.1863825494598	0.9999999999999999	97.43516902257532	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21664	725.404140625	8997_sirius_9608	9608
-502	1	1	1	1	0.7896292563741443	-13.924198317032095	0.9999999999999999	126.36445191332912	C24H32O7	[M - H2O + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	415.21178	709.8187499999999	8671_sirius_9247	9247
-503	1	1	2	2	0.7894944487163194	-81.18743020381903	0.9999999999999999	128.84913609333904	C14H14O4	[M - H2O + H]+	KQDXOQJALDYLMO	InChI=1S/C14H14O4/c1-2-16-14(15)6-4-3-5-11-7-8-12-13(9-11)18-10-17-12/h3-9H,2,10H2,1H3	2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, ethyl ester, (Z,Z)-	CCOC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.98238111	9899627;54007855;92039301	MeSH:(9899627);PubChem:(9899627 54007855 92039301);PubMed	70	229.08627	556.5320939707756	5586_sirius_5858	5858
-504	1	1	1	1	0.7890352301651574	-124.17237742532055	0.9999999999999999	57.44316127188813	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14423	748.216875	9348_sirius_9993	9993
-505	1	1	1	1	0.7889125511071554	-13.349201050385407	0.9999999999999999	66.37173129392673	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13347	482.1875122070312	4302_sirius_4458	4458
-506	1	2	1	1	0.7888668959057339	-140.8691749596931	0.9979899497487437	33.49334166841403	C24H35NO3	[M + Na]+	CXZMPFWKQFDYFJ	InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)	null	CC(C)CNC(=O)C=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.7157197	""	COCONUT:(CNP0210755);Natural Products:(UNPD119795);SuperNatural:(SN00290033)	3178496	408.25152	856.7908849620819	10641_sirius_11401	11401
-507	1	1	1	1	0.7879501744018147	-109.23741592583245	0.9999999999999999	130.37651742499574	C19H29NO	[M + H]+	TWCMDSRVYIRBCV	InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3	(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one	CCC=CCC=CCCC=CC=CC(=O)N1CCCCC1	4.5999999	11403481;72833752	COCONUT:(CNP0206162);PubChem:(11403481 72833752);PubMed	2097218	288.23288	867.5342575085162	10802_sirius_11573	11573
-508	1	1	1	1	0.7873620261608356	-15.452282741751118	0.9999999999999999	76.63996199514474	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25385	889.31125	11077_sirius_11862	11862
-509	1	2	1	1	0.7872565678031339	-342.1357099291564	0.01206030150753769	33.622031435585875	C29H32N2O7	[M + H]+	NOHDIBNMFNLOAX	InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32)	4-{[(4-butoxyphenoxy)acetyl]carbonohydrazonoyl}-2-ethoxyphenyl 4-methoxybenzoate	CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC	5.80000019	3874514;5943827;9639820	PubChem:(3874514 5943827 9639820);PubChem class - safety and toxic	67108866	521.22882	537.6386306762696	5226_sirius_5454	5454
-510	1	2	1	2	0.7864379523471489	-253.767252139813	0.07839195979899498	45.44372186518345	C12H20N4O3	[M + Na]+	YIEBJYMLTGOLOW	InChI=1S/C12H20N4O3/c1-8(17)16-6-5-13-10(7-16)12(19)15-9-3-2-4-14-11(9)18/h9-10,13H,2-7H2,1H3,(H,14,18)(H,15,19)	null	CC(=O)N1CCNC(C1)C(=O)NC2CCCNC2=O	-1.70000005	9423829;9423830	COCONUT:(CNP0060338);PubChem:(9423829 9423830);SuperNatural:(SN00032591);ZINC bio:(ZINC35454554)	3153922	291.14254	514.04568359375	4764_sirius_4960	4960
-511	1	1	1	1	0.7856675623227067	-77.44665466667584	0.9999999999999999	93.19708611281375	C22H37NO2	[M - H2O + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	330.27998	766.7687500000001	9583_sirius_10250	10250
-512	1	1	1	1	0.7850874601588488	-10.56500666923033	0.9999999999999999	119.06125727410081	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29512	958.6933270263671	12179_sirius_13085	13085
-513	1	1	1	1	0.7850584415364538	-160.17368978579475	0.9859296482412061	98.22133345358492	C27H36O13	[M + H3N + H]+	MXXTUSVIMMILLV	InChI=1S/C27H36O13/c1-5-15-16(11-21(29)37-9-8-14-6-7-18(34-2)19(10-14)35-3)17(25(33)36-4)13-38-26(15)40-27-24(32)23(31)22(30)20(12-28)39-27/h5-7,10,13,16,20,22-24,26-28,30-32H,8-9,11-12H2,1-4H3	null	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC)OC	0.200000003	10531060	COCONUT:(CNP0414427);KNApSAcK:(33129);Natural Products:(UNPD168191 UNPD192368);PubChem:(10531060);SuperNatural:(SN00163543 SN00259356 SN00224180)	3178514	586.25082	280.235625	1723_sirius_1767	1767
-514	1	1	1	1	0.7849552165936498	-102.54577163922553	0.9999999999999999	97.75554083108766	C17H23NO	[M + H]+	HQFHUOULUZHWII	InChI=1S/C17H23NO/c19-16(18-13-7-2-8-14-18)17(11-5-6-12-17)15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2	1-(1-Phenylcyclopentanecarbonyl)piperidine	C1CCN(CC1)C(=O)C2(CCCC2)C3=CC=CC=C3	3.5999999	778763	PubChem class - safety and toxic;PubChem:(778763);PubMed	67108930	258.18544	738.2609375	9191_sirius_9820	9820
-515	1	1	1	1	0.783615289961002	-104.84451243500558	0.9999999999999999	73.47435619156492	C20H28O11	[M + H3N + H]+	MTOYSSPTNNWDSB	InChI=1S/C20H28O11/c1-20(27,7-14(22)28-2)8-15(23)29-10-11-3-5-12(6-4-11)30-19-18(26)17(25)16(24)13(9-21)31-19/h3-6,13,16-19,21,24-27H,7-10H2,1-2H3	null	CC(CC(=O)OC)(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O	-0.570480049	45360202	COCONUT:(CNP0347925);PubChem:(45360202);SuperNatural:(SN00030110 SN00030109);ZINC bio:(ZINC31167905 ZINC31167909);additional;Training Set	3694594	462.19742	269.38060546875	1579_sirius_1620	1620
-516	1	1	1	1	0.7834874812456012	-4.315933481709745	0.9999999999999999	67.02241743258301	C17H17NO3	[M + H]+	RXGUTQNKCXHALN	InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)	p-coumaroyltyramine	C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O	2.88729334	89322;5372945;13939145	HMDB:(39521);SuperNatural:(SN00002438);ZINC bio:(ZINC01662779);MeSH:(5372945);Plantcyc:(CPD-8943);PubMed;COCONUT:(CNP0182970);KNApSAcK:(27418);Natural Products:(UNPD41257 UNPD127539 UNPD213692);PubChem:(89322 5372945 13939145);CHEBI:(65665);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8943)	20113534	284.12873	385.03684848764306	3154_sirius_3246	3246
-517	1	1	1	1	0.7833337634757714	-13.031734130345558	0.9999999999999999	61.944467496474644	C28H36O13	[M + H3N + H]+	WEKCEGQSIIQPAQ	InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3	Acanthoside B	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	0.400000006	443024;4486984;5318072;13893577;10325887;11966055;45027870;45482321;69086668;101701119;101423838;124708078;134134621;138114801;137658617;137704766	HMDB:(38261);SuperNatural:(SN00036261 SN00371829 SN00269411 SN00162780 SN00230038 SN00325147 SN00260414 SN00261064 SN00343146 SN00373893);ZINC bio:(ZINC04098934);additional;MeSH:(443024 4486984 45482321 101701119 137704766);PubMed;COCONUT:(CNP0211640);KNApSAcK:(2632);Natural Products:(UNPD86774 UNPD68844 UNPD105147 UNPD83375 UNPD175047 UNPD27609 UNPD63288 UNPD24109 UNPD74711);PubChem:(443024 4486984 5318072 13893577 10325887 11966055 45027870 45482321 69086668 101701119 101423838 124708078 134134621 138114801 137658617 137704766);CHEBI:(28603);PubChem class - bio and metabolites;KEGG:(C10890);Training Set	20504958	598.25032	347.480546875	2716_sirius_2796	2796
-518	1	1	1	1	0.782795990554421	-74.13831112172328	0.9618090452261308	41.96328880221283	C15H15NO5	[M + H]+	XRVIWWMFPXBKLJ	InChI=1S/C15H15NO5/c17-11-3-1-9(7-13(11)19)5-6-16-15(21)10-2-4-12(18)14(20)8-10/h1-4,7-8,17-20H,5-6H2,(H,16,21)	null	C1=CC(=C(C=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O)O	1.70000005	10062685	COCONUT:(CNP0185318);Natural Products:(UNPD46716);PubChem:(10062685)	2129922	290.1031	278.835703125	1704_sirius_1748	1748
-519	1	1	1	1	0.7823453467844628	-16.671609394555574	0.9999999999999999	84.0598752457343	C25H26O13	[M + H]+	LDVNKZYMYPZDAI	InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2	6,8-Di-C-beta-D-arabinopyranosylapigenin	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O	-2.0999999	183905;12083521;10918510;10951585;14427338;21576179;21576180;21576181;44182780;44257660;44257694;44257695;46240560;46240561;49794095;49794096;49794097;49794098;95223182;95223183;95223184;95223185;102577495;102577496;122391238;124871236;124871237;124462690;129539804;129539805;137333856;137333857;137333858;138392192	COCONUT:(CNP0209010 CNP0419496);KNApSAcK:(6166);Natural Products:(UNPD55701 UNPD36788 UNPD119761 UNPD17991 UNPD19981 UNPD100143 UNPD62044 UNPD119466 UNPD77459);PubChem:(183905 12083521 10918510 10951585 14427338 21576179 21576180 21576181 44182780 44257660 44257694 44257695 46240560 46240561 49794095 49794096 49794097 49794098 95223182 95223183 95223184 95223185 102577495 102577496 122391238 124871236 124871237 124462690 129539804 129539805 137333856 137333857 137333858 138392192);SuperNatural:(SN00311025 SN00280997 SN00039848 SN00327738 SN00039849 SN00302187 SN00397013 SN00163754 SN00299496 SN00162342 SN00272066 SN00039847 SN00387214 SN00162561 SN00162157 SN00039846);CHEBI:(142908 142912 131754 142907);ZINC bio:(ZINC67903258 ZINC67903261 ZINC67903263 ZINC67903265);additional;PubMed	3711090	535.14484	283.9391796875	1794_sirius_1841	1841
-520	1	1	1	1	0.7821389503926937	-35.82265784130697	0.9999999999999999	86.86886408545834	C21H29NO3	[M + H]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	344.22187	748.07990234375	9324_sirius_9967	9967
-521	1	1	1	1	0.7821155221449935	-126.20779466693017	0.9999999999999999	40.974076973337944	C26H41NO3	[M + H]+	SZYHQIGUKQSEJD	InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)	N-Linoleoyldopamine	CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	7.5999999	129157;6439058;14230985	MeSH:(129157 6439058 14230985);PubChem:(129157 6439058 14230985);PubMed	70	416.31621	848.2953125	10534_sirius_11279	11279
-522	1	1	1	1	0.7803871399245242	-16.711502047329596	0.9999999999999999	61.69142414289804	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14415	730.11	9080_sirius_9700	9700
-523	1	1	1	1	0.7801617139130831	-43.24646315518693	0.9999999999999999	47.577861920563635	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11293	530.3612499999999	5085_sirius_5304	5304
-524	1	1	1	1	0.7801594972343963	-41.808382756309086	0.9999999999999999	67.89628438918682	C23H36O12	[M + H]+	LVOGPECZHVNNHD	InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC	-0.800000012	75528926;124906197;124906198;124906199;124906200	COCONUT:(CNP0273534);Training Set;PubChem:(75528926 124906197 124906198 124906199 124906200);additional	2637826	505.22868	413.40250000000003	3464_sirius_3578	3578
-525	1	1	1	1	0.780124007925187	-107.09788341914502	0.9999999999999999	111.98911121251518	C16H25NO	[M + H]+	JWOSQNYJGWMFTO	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3	null	CCCCCC=CC=CC=CC(=O)N1CCCC1	4.4000001	50994143	COCONUT:(CNP0408144);Natural Products:(UNPD173716);PubChem:(50994143);SuperNatural:(SN00386132);CHEBI:(70087);PubMed	3178594	248.20124	743.2272070312499	9265_sirius_9904	9904
-526	1	1	1	1	0.779678397236017	-174.62554439083448	0.9999999999999999	30.177277671504633	C11H19N5O2	[M + H]+	ZRJHYOXNWCMGMW	InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)	2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine	C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N	-1.39999998	449095;5288107;9856385;9856386;21778598;137347862	COCONUT:(CNP0281442);KNApSAcK:(16181);Natural Products:(UNPD31188 UNPD135925);PubChem:(449095 5288107 9856385 9856386 21778598 137347862);SuperNatural:(SN00403086 SN00254051);PubChem class - bio and metabolites	19955730	254.16133	269.43875	1581_sirius_1622	1622
-527	1	1	1	1	0.779371405490166	-70.27060060825984	0.9999999999999999	48.2590703658592	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13932	471.72890625	4159_sirius_4306	4306
-528	1	2	1	3	0.7790976960467232	-295.3301628247062	0.25376884422110557	80.31911836297789	C28H35N5O4	[M + H]+	IRBVKYZHXKQVBS	InChI=1S/C28H35N5O4/c1-32-25(15-24(31-32)19-5-10-26(36-3)27(14-19)37-4)23-17-33-12-11-18(23)13-21(33)16-29-28(34)30-20-6-8-22(35-2)9-7-20/h5-10,14-15,18,21,23H,11-13,16-17H2,1-4H3,(H2,29,30,34)	null	CN1C(=CC(=N1)C2=CC(=C(C=C2)OC)OC)C3CN4CCC3CC4CNC(=O)NC5=CC=C(C=C5)OC	3.20000005	40780146	COCONUT:(CNP0011145 CNP0057351);PubChem:(40780146);SuperNatural:(SN00017247);ZINC bio:(ZINC08635919)	3153922	506.2753	297.90765624999995	2010_sirius_2063	2063
-529	1	1	1	1	0.7785468445349794	-92.00106523383472	0.9999999999999999	44.08846020455077	C15H16O10	[M + Na]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	379.06435	187.0125	745_sirius_765	765
-530	1	1	1	1	0.7784527394476595	-166.94756867534775	0.9999999999999999	60.39567517913905	C17H21NO5	[M + Na]+	NLCIDGNBGRMIGH	InChI=1S/C17H21NO5/c1-13(19)22-11-10-16(23-14(2)20)12-18-17(21)9-8-15-6-4-3-5-7-15/h3-9,16H,10-12H2,1-2H3,(H,18,21)	null	CC(=O)OCCC(CNC(=O)C=CC1=CC=CC=C1)OC(=O)C	1.79999995	24741403	COCONUT:(CNP0310534);Natural Products:(UNPD68448);PubChem:(24741403);SuperNatural:(SN00269778)	3178498	342.13166	493.3704858342279	4456_sirius_4623	4623
-531	1	1	1	1	0.7782885941779046	-34.85297400327119	0.9999999999999999	43.74010200326896	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.1335	507.50831529855725	4633_sirius_4820	4820
-532	1	1	1	1	0.778279115493898	-131.48632714407202	0.9999999999999999	109.70040328262508	C33H38O19	[M + H]+	PZZQBFPNMPUQLY	InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O	-2.4000001	71665645	COCONUT:(CNP0116666);Natural Products:(UNPD229746);PubChem:(71665645)	2129922	739.20897	282.083984375	1751_sirius_1796	1796
-533	1	1	1	1	0.7781074733614574	-8.054788959509263	0.12361809045226131	54.167813710701225	C20H18O6	[M + H]+	DDWGQGZPYDSYEL	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2	Hinokinin	C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.70000005	327062;442879;5316186;12304468;10871927;11002708	SuperNatural:(SN00002630 SN00002632 SN00002631 SN00001862);ZINC bio:(ZINC00900115 ZINC01872255 ZINC01872258 ZINC01872259);MeSH:(442879);Plantcyc:(CPD-17598);PubMed;COCONUT:(CNP0212422);KNApSAcK:(2608);Natural Products:(UNPD129629 UNPD3638);PubChem:(327062 442879 5316186 12304468 10871927 11002708);CHEBI:(5722);PubChem class - bio and metabolites;KEGG:(C10627);Training Set;Biocyc:(CPD-17598)	20113782	355.11773	595.28375	6317_sirius_6661	6661
-534	1	1	1	1	0.7777215902294602	-227.43324458816429	0.9999999999999999	64.0977509558807	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24886	801.7732281494141	9961_sirius_10668	10668
-535	1	1	1	1	0.7775523398322636	-39.7555888592669	0.9999999999999999	153.8510201524478	C20H25NO3	[M + H]+	BPSWISYORIWKCT	InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2	4.52183676	11012859;85366440	COCONUT:(CNP0192538);HMDB:(33447);Natural Products:(UNPD139013);PubChem:(11012859 85366440);SuperNatural:(SN00158581);PubChem class - bio and metabolites;MeSH:(11012859);PubMed	19955790	328.19136	715.4375	8839_sirius_9433	9433
-536	1	3	1	5	0.7773933962306682	-383.6796193674162	0.031155778894472366	31.50337410215711	C34H38N8O9	[M + Na]+	VVBDLEHCIKUJSA	InChI=1S/C34H38N8O9/c43-16-28(33(49)41-27(34(50)51)11-18-5-7-21(44)8-6-18)42-31(47)25(12-19-14-36-23-4-2-1-3-22(19)23)39-32(48)26(13-20-15-35-17-37-20)40-30(46)24-9-10-29(45)38-24/h1-8,14-15,17,24-28,36,43-44H,9-13,16H2,(H,35,37)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,50,51)	(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid	C1CC(=O)NC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O	-0.100000001	13190525;101947697;101947700;101947707;101947711	PubChem class - safety and toxic;PubChem:(13190525 101947697 101947700 101947707 101947711);PubMed;KEGG Mine	8657043522	725.26875	386.7125	3173_sirius_3265	3265
-537	1	1	1	1	0.7773836413436166	-343.41607829951573	0.9884422110552763	48.16784338515682	C28H38N4O4	[M + H]+	PBVWYDDSHIDNBJ	InChI=1S/C28H38N4O4/c1-19(2)25(27(34)30-18-21-9-11-23(36-3)12-10-21)31-26(33)22-13-15-32(16-14-22)28(35)24(29)17-20-7-5-4-6-8-20/h4-12,19,22,24-25H,13-18,29H2,1-3H3,(H,30,34)(H,31,33)	1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide	CC(C)C(C(=O)NCC1=CC=C(C=C1)OC)NC(=O)C2CCN(CC2)C(=O)C(CC3=CC=CC=C3)N	2.79999995	4834075;16402114	COCONUT:(CNP0034610 CNP0215388);PubChem:(4834075 16402114);SuperNatural:(SN00083583);ZINC bio:(ZINC09012411);additional;Training Set;PubMed	3694658	495.29722	227.93560546875	1097_sirius_1127	1127
-538	1	1	1	1	0.7772388775978442	-331.5371812777218	0.9999999999999999	102.47440360622296	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.2748	866.2398388671875	10790_sirius_11561	11561
-539	1	1	1	1	0.7772121558460744	-291.4158043608198	0.9999999999999999	43.28822788556585	C26H31NO7	[M + H]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	470.21766	670.18625	7829_sirius_8311	8311
-540	1	1	1	1	0.7768906597704379	-33.71304099311498	0.9999999999999999	53.787348776211175	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.264	935.7245312499999	11788_sirius_12648	12648
-541	1	1	1	1	0.7768323010387228	-68.41556293030575	0.9999999999999999	76.88325749026401	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.14955	544.1149174976349	5344_sirius_5585	5585
-542	1	1	1	1	0.776608434540427	-41.24854988813218	0.9999999999999999	145.3008015216399	C20H25NO3	[M + H]+	BPSWISYORIWKCT	InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2	4.52183676	11012859;85366440	COCONUT:(CNP0192538);HMDB:(33447);Natural Products:(UNPD139013);PubChem:(11012859 85366440);SuperNatural:(SN00158581);PubChem class - bio and metabolites;MeSH:(11012859);PubMed	19955790	328.19134	721.9652058079332	8931_sirius_9535	9535
-543	1	1	1	1	0.7764514606533577	-132.17826198874837	0.9999999999999999	108.36242553086981	C33H38O19	[M + H]+	PZZQBFPNMPUQLY	InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O	-2.4000001	71665645	COCONUT:(CNP0116666);Natural Products:(UNPD229746);PubChem:(71665645)	2129922	739.20922	277.95500000000004	1696_sirius_1738	1738
-544	1	1	1	1	0.7762362367064262	-11.618370327801411	0.9999999999999999	97.21131064304012	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28534	885.06375	11026_sirius_11808	11808
-545	1	1	1	1	0.7760097026813384	-35.814596802582216	0.9999999999999999	97.50414945002309	C15H27NO	[M + H]+	QBDDXKUFMFRNPR	InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3	null	CCCCCCCC=CC(=O)N1CCCCC1	4.5	10966538;53427389	COCONUT:(CNP0090363);Natural Products:(UNPD35883);PubChem:(10966538 53427389);PubMed	2129986	238.21668	786.1892128706752	9821_sirius_10513	10513
-546	1	1	1	1	0.7755985448154212	-102.97324335108836	0.9999999999999999	44.40247279285607	C15H19NO5	[M + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	294.13421	285.89874999999995	1826_sirius_1875	1875
-547	1	1	1	1	0.7750476289598336	-13.898388950421523	0.9999999999999999	199.55529358102996	C17H31NO	[M + H]+	YFVXJVUOUCABDU	InChI=1S/C17H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h11-14,16H,4-10,15H2,1-3H3,(H,18,19)	null	CCCCCCCCC=CC=CC(=O)NCC(C)C	6.0	11065358	COCONUT:(CNP0317580);Natural Products:(UNPD1588 UNPD208547 UNPD215914);PubChem:(11065358);SuperNatural:(SN00385515)	3178498	266.24814	839.3826689367979	10415_sirius_11158	11158
-548	1	1	1	1	0.7744921878510325	-154.3310254474318	0.8361809045226132	40.04275640502209	C18H25NO5	[M + H]+	BAZBPLVEWJXYSU	InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-2-ethylmorpholine	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	2.29999995	91174;21116693;40572037;40572455	PubChem:(91174 21116693 40572037 40572455);PubChem class - safety and toxic	67108866	336.18107	570.7309375	5813_sirius_6106	6106
-549	1	1	1	1	0.7743594738796914	-9.023088692212806	0.9999999999999999	112.90459387135921	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.2853	889.5968549426381	11091_sirius_11876	11876
-550	1	1	1	1	0.7737221187129947	-41.7596041547288	0.9999999999999999	84.93884261013254	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.16002	637.7559907627106	7235_sirius_7668	7668
-551	1	1	1	1	0.7731644141158561	-10.777294480306239	0.9999999999999999	174.24261231267462	C14H25NO	[M + H]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	224.2012	709.6870637958543	8656_sirius_9230	9230
-552	1	1	1	1	0.7725062799849267	-50.87532372952147	0.9999999999999999	108.37933273622306	C26H41NO2	[M + H]+	JTSNNDBVDQFVEG	InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h6-7,9-10,18-21,28H,2-5,8,11-17,22-23H2,1H3,(H,27,29)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	7.9000001	44222268	COCONUT:(CNP0204803);Natural Products:(UNPD15452);PubChem:(44222268);SuperNatural:(SN00368930);additional;Training Set	3719170	400.32144	973.350625	12381_sirius_13311	13311
-553	1	1	1	1	0.7718348777872119	-69.32625358314075	0.9999999999999999	96.07996219332169	C19H29NO	[M + H]+	RYJXAZXFWIWTOJ	InChI=1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3	null	CCCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	5.5999999	69247748;124637519;124637520	NORMAN:(NS00017359);PubChem:(69247748 124637519 124637520);additional;MeSH:(69247748);Training Set;PubMed	802886	288.23272	786.596875	9826_sirius_10520	10520
-554	1	1	1	1	0.7712950353043938	-15.879068969555878	0.9999999999999999	34.899562106845465	C16H15NO3	[M + H]+	XFPYCMXNXPPZRV	InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18)	Oprea1_281657	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	3.23270607	12914	PubChem class - safety and toxic;PubChem:(12914);PubMed	67108930	270.11254	446.455	3857_sirius_3982	3982
-555	1	1	1	1	0.771232188942938	-22.965086436545743	0.9999999999999999	39.68143385267436	C12H15NO2	[M + H]+	VASUQTGZAPZKFK	InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3	Oprea1_325770	CC1=NCCC2=CC(=C(C=C12)OC)OC	1.60000002	22652;101683365	COCONUT:(CNP0247590);PubChem:(22652 101683365);SuperNatural:(SN00050623);ZINC bio:(ZINC01667098);additional;Training Set;PubMed	3694658	206.118	190.76875	759_sirius_779	779
-556	1	1	1	1	0.7712075200706298	-1.3004050632634578	0.9999999999999999	42.002782497049495	C15H33N	[M + H]+	JPZYXGPCHFZBHO	InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3	pentadecylazanium	CCCCCCCCCCCCCCCN	5.4777627	17386;22590748	NORMAN:(NS00027944);PubChem:(17386 22590748);CHEBI:(87551);additional;HSDB:(2570-26-5);MeSH:(17386);PubChem class - safety and toxic;PubMed;KEGG Mine	8657830502	228.26894	689.4163223185265	8268_sirius_8811	8811
-557	1	1	3	3	0.770632997539143	-70.55601726172137	0.9999999999999999	63.8414778256539	C16H17NO4	[M + H]+	BVFLEPVRTQXJQL	InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2	N-(5-(3,4-Methylenedioxyphenyl)-2,4-pentadienoyl)morpholine	C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	1.87932074	213320;6445256	PubChem class - safety and toxic;PubChem:(213320 6445256);PubMed	67108930	288.12357	435.5622039794922	3678_sirius_3796	3796
-558	1	1	3	3	0.7700710417212699	-61.765011471320065	0.9999999999999999	175.55302172747392	C23H36O12	[M - H4O2 + H]+	LVOGPECZHVNNHD	InChI=1S/C23H36O12/c1-6-23(4,9-7-8-13(2)20(30)32-5)35-21-19(29)18(28)17(27)14(34-21)12-33-16(26)11-22(3,31)10-15(24)25/h6,8,14,17-19,21,27-29,31H,1,7,9-12H2,2-5H3,(H,24,25)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O)C(=O)OC	-0.800000012	75528926;124906197;124906198;124906199;124906200	COCONUT:(CNP0273534);Training Set;PubChem:(75528926 124906197 124906198 124906199 124906200);additional	2637826	469.20755	413.40250000000003	3463_sirius_3577	3577
-559	1	1	1	1	0.7700225230580369	-6.409680272287784	0.9999999999999999	147.23088180614366	C16H29NO	[M + H]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	252.2323	837.166484375	10390_sirius_11132	11132
-560	1	1	1	1	0.7699739963591724	-137.1938202207976	0.9999999999999999	113.41546403918099	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11875	427.02183153152464	3583_sirius_3699	3699
-561	1	1	1	1	0.7697677902875883	-82.88945258404684	0.9999999999999999	112.53638532773599	C18H25NO2	[M + H]+	LNWXDGQUTGHICD	InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21)	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dienamide	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	4.69999981	14427415	COCONUT:(CNP0231279);Natural Products:(UNPD95311);PubChem:(14427415);SuperNatural:(SN00028372);ZINC bio:(ZINC31154946)	3186690	288.19648	650.5353586074701	7489_sirius_7942	7942
-562	1	1	1	1	0.7686317288350668	-392.0468066866632	0.9954773869346734	35.224760323585635	C25H31NO7	[M + H]+	LKDICJKKZARZLA	InChI=1S/C25H31NO7/c1-26(2,3)10-11-32-23(29)9-6-16-12-18-19(15-27)24(33-25(18)22(13-16)31-5)17-7-8-20(28)21(14-17)30-4/h6-9,12-14,19,24,27H,10-11,15H2,1-5H3/p+1	null	C[N+](C)(C)CCOC(=O)C=CC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC	2.40140271	""	Natural Products:(UNPD210424)	32768	458.21778	345.2025	2688_sirius_2767	2767
-563	1	1	1	1	0.7683886461173344	-18.077616848599682	0.9999999999999999	49.766879220585864	C20H41NO	[M + H]+	OOCSVLHOTKHEFZ	InChI=1S/C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H2,21,22)	Icosanamide	CCCCCCCCCCCCCCCCCCCC(=O)N	7.47380209	3016647	NORMAN:(NS00056045);PubChem:(3016647);YMDB Mine;PubMed;KEGG Mine	42949935170	312.32661	1002.7965709573031	12778_sirius_13780	13780
-564	1	3	1	4	0.7679497041621778	-243.14757768531106	0.040703517587939705	21.511765670754798	C27H32N6O5	[M + Na]+	HWGSOAJXZHSMGE	InChI=1S/C27H32N6O5/c28-20(12-16-7-9-18(34)10-8-16)27(38)33-11-3-6-23(33)26(37)32-22(25(36)31-15-24(29)35)13-17-14-30-21-5-2-1-4-19(17)21/h1-2,4-5,7-10,14,20,22-23,30,34H,3,6,11-13,15,28H2,(H2,29,35)(H,31,36)(H,32,37)	tyrosylprolyltryptophylglycinamide	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N	0.626026511	132632;3895939;101727700;129360532;129360533;129710987	MeSH:(132632);Training Set;PubChem:(132632 3895939 101727700 129360532 129360533 129710987);PubMed	16454	543.23285	326.49375	2445_sirius_2517	2517
-565	1	1	1	1	0.7675824109539988	-179.3070621264673	0.9999999999999999	63.70049765961505	C15H23NO5	[M + H]+	GSFPZJQNMMHOQO	InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3	4-[2-(methylamino)ethyl]phenyl 6-deoxy-beta-D-gulopyranoside	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O	0.707582891	183334;13877703;11972414;21550872;20407216	COCONUT:(CNP0112896 CNP0317964);Natural Products:(UNPD78012);PubChem:(183334 13877703 11972414 21550872 20407216);SuperNatural:(SN00283716 SN00167763)	3178498	298.16587	101.48125	564_sirius_576	576
-566	1	1	1	1	0.7673572298833005	-144.68188391703492	0.9999999999999999	93.7132040433064	C21H35NO	[M + H]+	HGYPPGZPVQBDIS	InChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)	null	CCCC=CCC=CCCCC=CC=CC(=O)NCC(C)CC	6.4000001	118707907;129834554	COCONUT:(CNP0079035);PubChem:(118707907 129834554);PubMed	2097218	318.2795	898.0948437500001	11191_sirius_11984	11984
-567	1	1	1	1	0.7664075865095091	-227.03689135257056	0.9999999999999999	37.6842041703974	C25H39NO3	[M + H]+	OIDVFUQQVKYQTG	InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h7-8,14-16,18-19,23H,2-6,9-13,17,20-21H2,1H3,(H,26,27)(H,28,29)	null	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5	89825075;137955116	COCONUT:(CNP0168970);Training Set;PubChem:(89825075 137955116);additional	2637826	402.30099	798.7221875	9938_sirius_10643	10643
-568	1	2	1	1	0.7664022690680181	-7.77573683171482	0.9999999999999999	124.99596751285468	C27H46O9	[M + H3N + H]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	532.34881	744.0146781921387	9269_sirius_9908	9908
-569	1	1	1	1	0.7652757698677283	-155.240577843289	0.9999999999999999	46.0523249033354	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14466	520.7906640625001	4896_sirius_5101	5101
-570	1	1	1	1	0.7651180934378189	-69.21175304608606	0.9999999999999999	77.3092663767946	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13944	499.94156250000003	4558_sirius_4738	4738
-571	1	7	1	7	0.7650646966296425	-240.734674322757	0.011055276381909548	24.246676497212327	C16H23NO13	[M + H]+	DLQYHMAWCJLUJE	InChI=1S/C16H23NO13/c18-3-5-9(22)10(23)12(25)15(27-5)29-14-6(4-19)28-16(13(26)11(14)24)30-17-7(20)1-2-8(17)21/h1-2,5-6,9-16,18-19,22-26H,3-4H2	Maltose-maleimide	C1=CC(=O)N(C1=O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	-4.69999981	129568	MeSH:(129568);PubChem:(129568);PubMed	70	438.12255	422.69375	3556_sirius_3671	3671
-572	1	1	1	1	0.7649261996581757	-10.928108004179599	0.9999999999999999	111.41199573221807	C16H29NO	[M + H]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	252.23243	831.9800490248257	10324_sirius_11060	11060
-573	1	1	1	1	0.763701185693755	-32.80636375543917	0.9999999999999999	68.29783565808529	C19H26O10	[M + Na]+	WMJMUBCEXZDILC	InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O	-0.557413399	38363079;38363084;45360328;44715457;125416071;125416072;125416073;125416074	COCONUT:(CNP0159349 CNP0218833);Natural Products:(UNPD202200);PubChem:(38363079 38363084 45360328 44715457 125416071 125416072 125416073 125416074);SuperNatural:(SN00032625 SN00030299 SN00032624 SN00030300 SN00032623 SN00032622);ZINC bio:(ZINC31169353 ZINC31169357 ZINC35454681 ZINC35454685 ZINC35454688 ZINC35454690);Training Set	3203074	437.14247	324.9065150816739	2407_sirius_2477	2477
-574	1	1	1	1	0.7618913282903002	-34.349622873108245	0.9999999999999999	41.003424330511876	C29H32O16	[M + H]+	ZPMHWGODKDJELN	InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)	Viscumneoside IV	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O	0.0	5492426;44259614;122198192	COCONUT:(CNP0026002 CNP0113587);KNApSAcK:(6019);Natural Products:(UNPD113087);PubChem:(5492426 44259614 122198192);SuperNatural:(SN00169079 SN00230730);CHEBI:(132858);MeSH:(5492426);PubMed	3178614	637.17797	438.85320312499994	3737_sirius_3857	3857
-575	1	1	1	1	0.7614431983339225	-39.98960880889848	0.9999999999999999	101.78928313120164	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28516	927.8987045574343	11697_sirius_12550	12550
-576	1	1	1	1	0.7612115345845901	-55.000437768160715	0.9999999999999999	49.66991877051487	C19H21NO5	[M + H]+	IEDBNTAKVGBZEP	InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)	sinapoyltyramine	COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O	2.86116004	25202112;25245053;52937894	COCONUT:(CNP0185819);KNApSAcK:(661);Natural Products:(UNPD128352 UNPD118144);PubChem:(25202112 25245053 52937894);SuperNatural:(SN00302190 SN00259774);CHEBI:(70105);PubChem class - bio and metabolites;Plantcyc:(CPD-8942);PubMed;Biocyc:(CPD-8942)	20088946	344.14988	413.92	3471_sirius_3586	3586
-577	1	1	1	1	0.7607652434000918	-23.36843533539299	0.9999999999999999	73.9669607571114	C27H34O15	[M + Na]+	WAWHTTXPRUWFCZ	InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2	Phloretin 3'',5''-Di-C-glucoside	C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-2.29999995	10908130;42607692;74819290	SuperNatural:(SN00039794);ZINC bio:(ZINC67903085);Plantcyc:(CPD-20011);PubMed;COCONUT:(CNP0206035);KNApSAcK:(14630);Natural Products:(UNPD178866);PubChem:(10908130 42607692 74819290);CHEBI:(139415);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-20011)	20113522	621.17926	304.9125	2142_sirius_2199	2199
-578	1	1	1	1	0.760496197918042	-43.72863356570844	0.9999999999999999	98.1704652911375	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15468	472.4142828393602	4174_sirius_4322	4322
-579	1	1	1	1	0.7599840571196218	-12.308792249388702	0.9999999999999999	154.41412761149093	C14H25NO	[M + H]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	224.2012	724.7608984374999	8993_sirius_9604	9604
-580	1	1	1	1	0.7593192162257026	-40.19923297257502	0.9999999999999999	69.2852136293204	C19H21NO5	[M + H]+	IEDBNTAKVGBZEP	InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)	sinapoyltyramine	COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O	2.86116004	25202112;25245053;52937894	COCONUT:(CNP0185819);KNApSAcK:(661);Natural Products:(UNPD128352 UNPD118144);PubChem:(25202112 25245053 52937894);SuperNatural:(SN00302190 SN00259774);CHEBI:(70105);PubChem class - bio and metabolites;Plantcyc:(CPD-8942);PubMed;Biocyc:(CPD-8942)	20088946	344.14998	394.7740769686303	3275_sirius_3375	3375
-581	1	1	1	1	0.7587782293747284	-41.18074483427272	0.9999999999999999	98.01628134599792	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25341	850.1728101001446	10580_sirius_11335	11335
-582	1	1	1	1	0.7578153652238128	-17.106432264170586	0.9999999999999999	57.41079290167768	C16H15NO3	[M + H]+	XFPYCMXNXPPZRV	InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18)	Oprea1_281657	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	3.23270607	12914	PubChem class - safety and toxic;PubChem:(12914);PubMed	67108930	270.11267	511.63874999999996	4699_sirius_4890	4890
-583	1	1	1	1	0.7575979972690555	-10.958846303967269	0.9999999999999999	128.65716575736656	C20H18O6	[M - H2O + H]+	PEYUIKBAABKQKQ	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2	Asarinin	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	2.70000005	5204;72307;101612;233333;382073;7566371;7059610;7059611;12308623;10882750;10937118;11869417;11314204;16758123;18660958;25245913;44714838;60065985;101066122;101066124;102004873;124406586;130392397	HMDB:(34256);SuperNatural:(SN00131933 SN00310305 SN00002452 SN00135600 SN00379892 SN00024276 SN00132511 SN00143320 SN00134217);ZINC bio:(ZINC01668768 ZINC03874952 ZINC06001877 ZINC12375085 ZINC12375086 ZINC18037965 ZINC18258326 ZINC38147404);additional;MeSH:(5204 72307 101612 233333 10937118 11314204 11869417 18660958 102004873);Plantcyc:(CPD-7250 CPD-8922);PubMed;COCONUT:(CNP0123354);KNApSAcK:(601);Natural Products:(UNPD71484 UNPD84984 UNPD178025 UNPD192801 UNPD48001 UNPD84245 UNPD108693);PubChem:(5204 72307 101612 233333 382073 7566371 7059610 7059611 12308623 10882750 10937118 11869417 11314204 16758123 18660958 25245913 44714838 60065985 101066122 101066124 102004873 124406586 130392397);CHEBI:(66470);PubChem class - bio and metabolites;KEGG:(C10882);Training Set;Biocyc:(CPD-19803 CPD-19804 CPD-19802 CPD-8922)	20638078	337.10743	642.4393910321133	7376_sirius_7822	7822
-584	1	1	1	1	0.7574184202659485	-31.521759802165374	0.9999999999999999	187.12338694016782	C30H38O	[M + H]+	JVRGDLGGLNQQDB	InChI=1S/C30H38O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h10-11,13-18,20-21,23H,12,19,22H2,1-7H3	15,15''-Didehydro-8''-apo-beta,psi-carotenal	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC#CC=C(C)C=CC=C(C)C=O)C)C	8.05613995	112044;6437719;6504639	PubChem:(112044 6437719 6504639);NORMAN:(NS00052271)	262146	415.30012	911.9031599807739	11397_sirius_12217	12217
-585	1	1	1	1	0.7570779979460451	-17.12674001131586	0.9999999999999999	55.32180207000401	C14H19NO2	[M + H]+	CNLSXQXZRHSVPD	InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)	2-Butenamide, N-[2-(4-methoxyphenyl)ethyl]-3-methyl-	CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C	2.9000001	26176666	COCONUT:(CNP0318504);Natural Products:(UNPD52129);PubChem:(26176666);SuperNatural:(SN00333465);ZINC bio:(ZINC14589736);Training Set;PubMed	3203138	234.14939	507.58687499999996	4637_sirius_4824	4824
-586	1	1	1	1	0.7570083019855846	-38.59066822408915	0.9999999999999999	100.38417898715433	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28514	915.0650610351563	11461_sirius_12291	12291
-587	1	1	1	1	0.7567491718727062	-59.9867519667703	0.9999999999999999	47.172271801261786	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11279	332.18640625	2507_sirius_2581	2581
-588	1	1	1	1	0.7558966920201372	-15.764090310083429	0.9999999999999999	120.7645857088253	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29522	945.217069107393	11920_sirius_12796	12796
-589	1	1	1	1	0.7550652299012531	-165.19057984988487	0.9999999999999999	35.83327216707579	C17H21NO5	[M + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	320.14992	551.2102929687501	5482_sirius_5739	5739
-590	1	1	1	1	0.7549286844030391	-56.065486009517976	0.9999999999999999	62.072239041997186	C21H27NO3	[M + Na]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	364.18891	759.8173289489746	9495_sirius_10156	10156
-591	1	1	1	1	0.7548096993825415	-126.12202320883357	0.9999999999999999	107.98229551552517	C20H27NO4	[M + H]+	HXLAFSUPPDYFEO	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3	Bevantolol	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	3.47339821	2372;13591018;36688219;36690918;36690919;134229286	COCONUT:(CNP0021693);HMDB:(15409);PubChem:(2372 13591018 36688219 36690918 36690919 134229286);CHEBI:(238698 59185 59184);ZINC bio:(ZINC01542891 ZINC01719652);PubChem class - bio and metabolites;MeSH:(2372);PubMed;PubChem class - drug	52437102	346.20176	299.543203125	2043_sirius_2098	2098
-592	1	1	1	1	0.7546598183299832	-295.4202316390232	0.9994974874371858	26.814373139790035	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.2232	785.6477734375	9815_sirius_10507	10507
-593	1	1	1	1	0.7546335879983853	-93.464186593889	0.9999999999999999	85.9663457613997	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23831	780.99	9760_sirius_10446	10446
-594	1	1	1	1	0.7545645417237936	-138.32557998246037	0.9999999999999999	102.64224650382741	C26H39NO3	[M + H]+	FHGZNIDQJQMEQT	InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)C1=CC=C(C=C1)O	7.4000001	49844192	COCONUT:(CNP0187085);Natural Products:(UNPD24595);PubChem:(49844192);SuperNatural:(SN00225987)	3178498	414.30082	976.260625	12415_sirius_13348	13348
-595	1	1	3	3	0.7545578109562031	-7.565563961019871	0.9999999999999999	110.0758034516067	C21H22O6	[M - H4O2 + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	335.12782	629.3518603515626	7028_sirius_7434	7434
-596	1	1	1	1	0.7529423004276068	-16.193463815971775	0.9999999999999999	108.94459844884778	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29504	822.7853222656249	10221_sirius_10954	10954
-597	1	1	1	1	0.7524876708713599	-33.86238014763636	0.9999999999999999	52.59524003149575	C12H13NO5	[M + H]+	IHAMOIOWKITHQZ	InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	null	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC(=O)O	0.660006285	10131194;21257164;67047737;129686281	COCONUT:(CNP0016305);HMDB:(39102);PubChem:(10131194 21257164 67047737 129686281);PubChem class - bio and metabolites	18874378	252.08678	302.7048095374406	2105_sirius_2162	2162
-598	1	1	1	1	0.7524657895241108	-68.97596348874217	0.9999999999999999	39.18845130115175	C21H30O13	[M - H2O + H]+	QDJKYPXSGCCOCT	InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3	1-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone	CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC	-2.70000005	5321783;22524523	COCONUT:(CNP0098919);Natural Products:(UNPD157937);PubChem:(5321783 22524523);SuperNatural:(SN00040069);ZINC bio:(ZINC67910443)	3186690	473.16595	267.26	1550_sirius_1590	1590
-599	1	1	1	1	0.7523848976545608	-114.04424646128759	0.9999999999999999	126.63717589814182	C14H17NO6	[M + H]+	UNTWIFHZHXQSFE	InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)	2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)propanoic acid	CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O	0.800000012	2754377;7056889;7056890;7056891;7056892;118605970;129223626	COCONUT:(CNP0058290);PubChem:(2754377 7056889 7056890 7056891 7056892 118605970 129223626);SuperNatural:(SN00127190 SN00127189);ZINC bio:(ZINC03850375 ZINC03850376)	3153922	296.11366	100.65308013498783	562_sirius_574	574
-600	1	1	1	1	0.7523336421957991	-108.74088823150237	0.9999999999999999	68.97446409995595	C20H23NO6	[M + H]+	BDRTZXBHPMDADX	InChI=1S/C20H23NO6/c1-25-16-10-13(4-6-15(16)22)5-7-19(23)21-9-8-14-11-17(26-2)20(24)18(12-14)27-3/h4-7,10-12,22,24H,8-9H2,1-3H3,(H,21,23)	(E)-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	COC1=CC(=CC(=C1O)OC)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC	2.84809327	11964492;73155225	COCONUT:(CNP0227058);Natural Products:(UNPD179502);PubChem:(11964492 73155225);SuperNatural:(SN00345311);PubMed	3178562	374.16062	387.14	3175_sirius_3267	3267
-601	1	1	1	1	0.7519782906736844	-155.33294613926233	0.9999999999999999	158.76572203711407	C22H33NO2	[M + H]+	AXFQQAQJYIXKGS	InChI=1S/C22H33NO2/c1-22-11-10-18-17-7-5-16(25)14-15(17)4-6-19(18)20(22)8-9-21(22)23-12-2-3-13-24/h5,7,14,18-21,23-25H,2-4,6,8-13H2,1H3	Butolame	CC12CCC3C(C1CCC2NCCCCO)CCC4=C3C=CC(=C4)O	4.63825607	197608	MeSH:(197608);PubChem:(197608);PubMed	70	344.2588	577.1316576217105	5962_sirius_6272	6272
-602	1	1	1	1	0.7519207533958716	-146.50754268772377	0.9999999999999999	109.4119693667562	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21664	715.536875	8842_sirius_9436	9436
-603	1	1	1	1	0.7519207194599532	-277.1202488289447	0.9999999999999999	81.04033363317114	C24H35NO4	[M + H]+	GGAGAVWBROLYIO	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)	Gymnastatin H	CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	5.76499939	11258135;16091098;72772561	COCONUT:(CNP0167965);KNApSAcK:(39308);Natural Products:(UNPD153161);PubChem:(11258135 16091098 72772561);SuperNatural:(SN00279308);MeSH:(16091098);PubMed	3178582	402.26452	886.24453125	11034_sirius_11816	11816
-604	1	1	1	1	0.7516760314809665	-41.90340121356061	0.9999999999999999	94.53628181620343	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25384	871.5082254028321	10853_sirius_11625	11625
-605	1	1	1	1	0.7510781328456972	-90.36760888684823	0.9999999999999999	172.46249060853006	C20H35NO3	[M + H]+	YCRHZEHWEYAHCO	InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)	linoleoyl glycine	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O	5.9000001	4372;5353808;6433346;9997235	COCONUT:(CNP0215585);PubChem:(4372 5353808 6433346 9997235);CHEBI:(93339);additional;MeSH:(6433346);PubChem class - safety and toxic;Training Set;PubMed	69746790	338.2695	576.5321875	5952_sirius_6259	6259
-606	1	2	1	1	0.7510241321246366	-92.09315336361435	0.9999999999999999	38.785750325207445	C15H16O10	[M + Na]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	379.06396	214.0	959_sirius_986	986
-607	1	1	1	1	0.7507548735569387	-16.781140152128664	0.9999999999999999	108.20840636954995	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29521	816.0965057373047	10128_sirius_10848	10848
-608	1	1	1	1	0.7503966886695379	-57.63725048891189	0.9999999999999999	111.96682427182219	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28502	941.9659691870213	11873_sirius_12747	12747
-609	1	1	1	1	0.7503162864078945	-197.82798945037277	0.9999999999999999	60.267311179115104	C14H17NO5	[M + H]+	OMJHUXIWUXDYAO	InChI=1S/C14H17NO5/c1-18-11-4-3-10(9-16)12(13(11)19-2)14(17)15-5-7-20-8-6-15/h3-4,9H,5-8H2,1-2H3	2-(Morpholinocarbonyl)veratraldehyde	COC1=C(C(=C(C=C1)C=O)C(=O)N2CCOCC2)OC	0.400000006	3050679	PubChem:(3050679);PubChem class - safety and toxic	67108866	280.11861	406.8825	3402_sirius_3515	3515
-610	1	1	1	1	0.7501759302290459	-126.41701307863761	0.9999999999999999	80.16307842883242	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.1497	416.21529296875	3496_sirius_3611	3611
-611	1	1	1	2	0.749931112650162	-81.37122061597022	0.9683417085427136	25.072761837810653	C17H19NO3	[M + K]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	324.10025	624.2427562271058	6924_sirius_7320	7320
-612	1	1	1	1	0.7499210157903078	-265.3974493619295	0.9999999999999999	72.41373775026769	C27H41NO4	[M + H]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	444.31146	866.41	10787_sirius_11558	11558
-613	1	1	1	1	0.7493627388261832	-202.71166394114022	0.9999999999999999	67.83340196318412	C16H24N2O5	[M + H]+	KRVIGCQLVOTJRS	InChI=1S/C16H24N2O5/c1-3-4-5-6-7-11-10(2)14(20)18(15(11)21)12(16(22)23)8-9-13(17)19/h12H,3-9H2,1-2H3,(H2,17,19)(H,22,23)	null	CCCCCCC1=C(C(=O)N(C1=O)C(CCC(=O)N)C(=O)O)C	1.70000005	124875970;124875971;128964470	COCONUT:(CNP0086950);Training Set;PubChem:(124875970 124875971 128964470)	2113538	325.17643	374.37015625000004	3038_sirius_3126	3126
-614	1	1	1	1	0.7493488969900718	-174.0957935934365	0.9999999999999999	45.021410125954816	C19H27NO3	[M + H]+	SUZXRHPREJMNOG	InChI=1S/C19H27NO3/c1-2-3-4-5-8-16(20-11-6-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17/h9-10,13,16H,2-8,11-12,14H2,1H3	null	CCCCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	4.9000001	125181407;125181408;132520293	PubChem:(125181407 125181408 132520293);NORMAN:(NS00018090)	262146	318.20701	718.0524578356742	8868_sirius_9463	9463
-615	1	1	1	1	0.7490658902235989	-66.10260927573289	0.9999999999999999	95.26785787545064	C19H25NO3	[M + H]+	OZOWSEZQQABCMM	InChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20-12-11-16-7-10-18(22)19(13-16)23-2/h5-10,13-14,20-22H,3-4,11-12H2,1-2H3	3-O-Methyldobutamine	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)OC	4.06275892	125272	MeSH:(125272);PubChem:(125272);PubMed;KEGG Mine	8589934662	316.19126	272.22625	1629_sirius_1671	1671
-616	1	1	1	1	0.7488701714299839	-11.048858044298312	0.9999999999999999	255.95441009610576	C14H25NO	[M + H]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	224.20124	732.2106249999999	9113_sirius_9737	9737
-617	1	1	3	3	0.74858381222475	-54.814648124609974	0.9999999999999999	51.411275990647326	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.2382	913.04	11411_sirius_12231	12231
-618	1	1	1	1	0.7483078402218702	-10.137058174649654	0.9999999999999999	62.11761000195882	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22263	629.73837890625	7030_sirius_7437	7437
-619	1	1	1	1	0.7477134466658243	-92.1167296812163	0.9999999999999999	81.198458774736	C20H29NO3	[M + Na]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	354.20422	726.746567993164	9018_sirius_9633	9633
-620	1	1	1	1	0.7473267383233234	-163.09772210166906	0.9999999999999999	38.113982638450096	C12H15NO4S	[M + H3N + H]+	VVYKDOVBUSRSCZ	InChI=1S/C12H15NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-5,8,11,13H,6H2,1-2H3,(H,14,15)	(R)-2-(3,4-Dimethoxy-phenyl)-thiazolidine-4-	COC1=C(C=C(C=C1)C2NC(CS2)C(=O)O)OC	-0.899999976	728503;728504;728505;728506;327596;5084645;6610558;6929101;6929102;6929103;6929104;43831484;57363133	COCONUT:(CNP0129956);PubChem class - safety and toxic;Training Set;PubChem:(728503 728504 728505 728506 327596 5084645 6610558 6929101 6929102 6929103 6929104 43831484 57363133);PubMed	69222466	287.1072	96.79725006812725	555_sirius_566	566
-621	1	1	1	1	0.7466051670479574	-159.79189596872914	0.9763819095477386	78.92065113101084	C28H36O15	[M + H3N + H]+	FQNAUMYJWYEZSE	InChI=1S/C28H36O15/c1-27(35)18(42-19(30)8-6-13-5-7-15(37-2)16(9-13)38-3)10-28(36)14(24(34)39-4)12-40-26(23(27)28)43-25-22(33)21(32)20(31)17(11-29)41-25/h5-9,12,17-18,20-23,25-26,29,31-33,35-36H,10-11H2,1-4H3	null	CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)OC)OC)O	-0.5	23844064	COCONUT:(CNP0236862);KNApSAcK:(10594);Natural Products:(UNPD46910 UNPD68864);PubChem:(23844064);SuperNatural:(SN00285465 SN00282237)	3178514	630.2399	287.68378906249995	1853_sirius_1902	1902
-622	1	1	1	1	0.7464766759623507	-24.24991371051116	0.9999999999999999	73.29454752918848	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25378	910.2950000000001	11386_sirius_12206	12206
-623	1	1	1	1	0.7459189598115521	-68.95867753710442	0.9999999999999999	99.49829128917455	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25394	862.5376171875	10759_sirius_11528	11528
-624	1	1	1	1	0.7457826652780137	-59.09135622598301	0.9984924623115577	82.93149218356616	C15H27NO10	[M + H]+	GMURXYJSTRMISD	InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)	D-Pantothenic acid 4''-O-beta-glucoside	CC(C)(COC1C(C(C(C(O1)CO)O)O)O)C(C(=O)NCCC(=O)O)O	-2.70000005	3082306;14132229;101030012	COCONUT:(CNP0245758);HMDB:(33965);Natural Products:(UNPD161614);PubChem:(3082306 14132229 101030012);SuperNatural:(SN00268177);PubChem class - bio and metabolites;MeSH:(3082306);PubMed	19955790	382.17203	162.05020263671875	618_sirius_632	632
-625	1	1	1	1	0.7448486438019964	-99.83712948650765	0.9999999999999999	61.09145474792006	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13921	419.5315602302551	3514_sirius_3629	3629
-626	1	1	2	2	0.7439572169647911	-139.1757313816811	0.9999999999999999	78.96092631277747	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.14989	403.49708984375	3370_sirius_3481	3481
-627	1	1	1	1	0.743653329234485	-224.7556535923545	0.9999999999999999	33.206465371314785	C37H38N2O10	[M + H]+	CAGNDBSGFYOPBD	InChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46)	null	COC1=CC(=CC(=C1O)O)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.5	134848904	COCONUT:(CNP0267307);Natural Products:(UNPD227667);PubChem:(134848904)	2129922	671.26079	402.71861328125	3359_sirius_3470	3470
-628	1	1	1	1	0.7435503703342309	-17.7025969970934	0.9999999999999999	107.21906196724126	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29504	984.0711318206787	12538_sirius_13503	13503
-629	1	1	1	1	0.7434141382512087	-10.50669415890706	0.9999999999999999	248.09463877569075	C14H25NO	[M + H]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	224.20117	741.30244140625	9240_sirius_9875	9875
-630	1	1	1	1	0.7426608954629376	-3.964571001331006	0.9999999999999999	140.64698264039174	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.3267	1020.9927364342445	12958_sirius_13976	13976
-631	1	1	1	1	0.7423387721806504	-324.8916865544185	0.9999999999999999	78.47081469257512	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.27479	861.165078125	10712_sirius_11478	11478
-632	1	1	3	3	0.7420960555767071	-51.60796156783393	0.9999999999999999	204.31859200678852	C8H14N2O5S	[M - H2O + H]+	RITKHVBHSGLULN	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)	gammaGluCys	C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N	-3.79999995	842;123938;7059430;13922647;11402445;23615402;88449105;89927773;138401401	HMDB:(1049);SuperNatural:(SN00215907);ZINC bio:(ZINC03870040);additional;MeSH:(123938);Plantcyc:(L-GAMMA-GLUTAMYLCYSTEINE);PubMed;NORMAN:(NS00014839);COCONUT:(CNP0083298 CNP0201590);KNApSAcK:(7507);Natural Products:(UNPD120518);PubChem:(842 123938 7059430 13922647 11402445 23615402 88449105 89927773 138401401);CHEBI:(17515 58173);PubChem class - bio and metabolites;KEGG:(C00669);PubChem class - safety and toxic;YMDB:(252);Training Set;Biocyc:(L-GAMMA-GLUTAMYLCYSTEINE)	88074622	233.05953	60.0961328125	134_sirius_142	142
-633	1	1	1	1	0.7417849182160637	-19.46971579071732	0.9999999999999999	128.51320619522423	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29517	951.645	12062_sirius_12954	12954
-634	1	1	1	1	0.7417506555613844	-5.839958391090832	0.9999999999999999	60.71876914545074	C6H8O7	[M + H3N + H]+	KRKNYBCHXYNGOX	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	Chemfill	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	-1.79005051	311;24802;31348;4099777;3853591;4342083;9815540;12303294;12303295;10012881;9990172;10241686;10313505;19782904;16213286;16213403;16217547;16219104;22051957;25113638;59575930;76764134;87060892;88113319;87111074;88162338;87306242;102066902;129761155	HMDB:(94);PubChem class - food;SuperNatural:(SN00317829 SN00001730);ZINC bio:(ZINC00895081);additional;HSDB:(77-92-9);MeSH:(311 31348);Plantcyc:(CIT);PubMed;NORMAN:(NS00007335 NS00042537);COCONUT:(CNP0149674 CNP0346802 CNP0354288);KNApSAcK:(7619);Natural Products:(UNPD145647);PubChem:(311 24802 31348 4099777 3853591 4342083 9815540 12303294 12303295 10012881 9990172 10241686 10313505 19782904 16213286 16213403 16217547 16219104 22051957 25113638 59575930 76764134 87060892 88113319 87111074 88162338 87306242 102066902 129761155);CHEBI:(16947 35806 76049 35810 35809 35802 30769);PubChem class - bio and metabolites;KEGG:(C00158);PubChem class - safety and toxic;YMDB:(86);Training Set;PubChem class - drug;Biocyc:(CPD1UA-5664 CIT)	255847294	210.06134	75.41402516082226	438_sirius_448	448
-635	1	1	1	1	0.7417171920456102	-89.68173479549958	0.9999999999999999	61.98765992039268	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.15003	494.3648737673508	4470_sirius_4639	4639
-636	1	1	1	1	0.7414883627674181	-44.672528192514726	0.9999999999999999	108.36565994864021	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.2537	877.9433625793457	10929_sirius_11703	11703
-637	1	1	1	1	0.7414572150080563	-24.150955234298625	0.9999999999999999	34.11724702455227	C16H15NO3	[M + H]+	XFPYCMXNXPPZRV	InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18)	Oprea1_281657	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	3.23270607	12914	PubChem class - safety and toxic;PubChem:(12914);PubMed	67108930	270.11301	292.249375	1920_sirius_1969	1969
-638	1	1	1	1	0.7408483438582164	-40.6547825243069	0.9999999999999999	122.24977655919469	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.20702	744.706818372488	9302_sirius_9943	9943
-639	1	1	1	1	0.7402425190014952	-20.388070508385766	0.9999999999999999	30.080557275923816	C28H36O13	[M + Na]+	WEKCEGQSIIQPAQ	InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3	Acanthoside B	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	0.400000006	443024;4486984;5318072;13893577;10325887;11966055;45027870;45482321;69086668;101701119;101423838;124708078;134134621;138114801;137658617;137704766	HMDB:(38261);SuperNatural:(SN00036261 SN00371829 SN00269411 SN00162780 SN00230038 SN00325147 SN00260414 SN00261064 SN00343146 SN00373893);ZINC bio:(ZINC04098934);additional;MeSH:(443024 4486984 45482321 101701119 137704766);PubMed;COCONUT:(CNP0211640);KNApSAcK:(2632);Natural Products:(UNPD86774 UNPD68844 UNPD105147 UNPD83375 UNPD175047 UNPD27609 UNPD63288 UNPD24109 UNPD74711);PubChem:(443024 4486984 5318072 13893577 10325887 11966055 45027870 45482321 69086668 101701119 101423838 124708078 134134621 138114801 137658617 137704766);CHEBI:(28603);PubChem class - bio and metabolites;KEGG:(C10890);Training Set	20504958	603.20577	347.21500000000003	2713_sirius_2793	2793
-640	1	1	2	2	0.7398225663407146	-36.608575500640285	0.9999999999999999	187.78778275022472	C8H17NO6	[M - H2O + H]+	DWAICOVNOFPYLS	InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)	Epitope ID:118701	CC(=O)NC(CO)C(C(C(CO)O)O)O	-3.5999999	165206;165880;257003;449222;58852890;92222377;92222378;89355985	COCONUT:(CNP0347124);PubChem:(165206 165880 257003 449222 58852890 92222377 92222378 89355985);CHEBI:(53480 75278);ZINC bio:(ZINC02504639 ZINC02575021 ZINC04533876 ZINC04533877 ZINC04533878);additional;PubChem class - bio and metabolites;MeSH:(165206 165880);Training Set;PubMed;Biocyc:(CPD-3615)	19425382	206.10275	75.09375	419_sirius_428	428
-641	1	1	1	1	0.739484647080991	-42.00950850414319	0.9999999999999999	101.14000681972855	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24833	838.6400268554687	10404_sirius_11146	11146
-642	1	1	1	1	0.739385311936772	-131.10003619922907	0.9999999999999999	54.49742310628244	C17H18N2O4	[M + Na]+	QXAAJEOJGGACLR	InChI=1S/C17H18N2O4/c20-16(14-6-4-8-18-12-14)22-10-2-1-3-11-23-17(21)15-7-5-9-19-13-15/h4-9,12-13H,1-3,10-11H2	Pentamethylene nicotinate	C1=CC(=CN=C1)C(=O)OCCCCCOC(=O)C2=CN=CC=C2	2.63672185	59179	PubChem:(59179);PubChem class - safety and toxic	67108866	337.11623	388.5393701171875	3201_sirius_3294	3294
-643	1	1	1	1	0.7388763208503372	-101.00585547361452	0.9999999999999999	77.85400348617956	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.3006	953.282958984375	12082_sirius_12978	12978
-644	1	1	1	1	0.7384456482213219	-82.71420504692225	0.9999999999999999	75.8878360391234	C24H34O8	[M + H]+	WMXGWZMIXCNJLL	InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3	2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO	3.0999999	5319376;9981189;13916745;13916746	COCONUT:(CNP0303337);Natural Products:(UNPD5978);PubChem:(5319376 9981189 13916745 13916746);SuperNatural:(SN00282226)	3178498	451.23335	472.565625	4178_sirius_4327	4327
-645	1	1	1	1	0.7372452156005922	-41.14162153336225	0.9999999999999999	92.44903024596293	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25374	859.0789689818818	10686_sirius_11451	11451
-646	1	1	2	2	0.736299286460644	-144.89981010609438	0.9999999999999999	53.07318018998354	C23H21N3O5	[M + H]+	SZJTUBRODALIQW	InChI=1S/C23H21N3O5/c1-2-29-23-17(7-5-11-24-23)22(28)26-18-8-4-3-6-16(18)21(27)25-13-15-9-10-19-20(12-15)31-14-30-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28)	N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-ethoxypyridine-3-carboxamide	CCOC1=C(C=CC=N1)C(=O)NC2=CC=CC=C2C(=O)NCC3=CC4=C(C=C3)OCO4	3.5	2577001	PubChem:(2577001);PubMed;CHEBI:(121542)	98	420.15584	360.9425	2900_sirius_2985	2985
-647	1	1	1	1	0.7362676412304802	-128.61585776344842	0.9999999999999999	86.15648509328685	C17H24O12	[M + H]+	OXNYNKGAOAFFBD	InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3	null	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-3.20000005	51136510	COCONUT:(CNP0150997);KNApSAcK:(30711);Natural Products:(UNPD116670);PubChem:(51136510);SuperNatural:(SN00039153);ZINC bio:(ZINC49181368);additional;Training Set;PubMed	3727442	421.13485	220.5503515625	1026_sirius_1055	1055
-648	1	1	1	1	0.7362577097759144	-95.18468944663101	0.9999999999999999	39.358326390969076	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13926	538.5405859375	5265_sirius_5500	5500
-649	1	1	1	1	0.7360002380351223	-18.984425579701263	0.9999999999999999	107.71239298639082	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29505	803.96984375	9988_sirius_10695	10695
-650	1	1	2	3	0.7359803442267057	-80.59900164157295	0.9999999999999999	179.98918741178574	C10H18N2O8	[M - H2O + H]+	RDVZONQWDDILKB	InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)	N-Glycosyl-L-asparagine	C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O	-5.69999981	440002;5199635;5254760;18664940;124351426;132274809	COCONUT:(CNP0315667);KEGG:(C03411);PubChem:(440002 5199635 5254760 18664940 124351426 132274809);SuperNatural:(SN00213184);CHEBI:(7292)	3146018	277.10365	59.85125	131_sirius_138	138
-651	1	1	1	1	0.7357305923129347	-98.62449986429117	0.9999999999999999	33.20060035869583	C23H45NO2	[M + H]+	FCFWNUVBSVWFHR	InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)	Oleoyl-L-Valinolamide	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(C)C	7.69999981	44201124;44218907;58361148;71583469;71583470;74949753;123368365;123910660	MeSH:(44201124);PubChem:(44201124 44218907 58361148 71583469 71583470 74949753 123368365 123910660);PubMed	70	368.35253	904.834375	11304_sirius_12114	12114
-652	1	1	1	1	0.7356521082312377	-165.49528355540025	0.9999999999999999	60.62486507573571	C13H15NO4	[M + H]+	SFBOFEWMUYVYDF	InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3	null	CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C	1.29999995	91693878;124519301;124519302	NORMAN:(NS00018442);COCONUT:(CNP0295368);Training Set;PubChem:(91693878 124519301 124519302);additional	2899970	250.10773	457.56875	4000_sirius_4135	4135
-653	1	2	1	2	0.7349699097083223	-278.5295698462167	0.784422110552764	30.140682609428037	C29H31NO9	[M + H]+	KVANPJNLASAFQY	InChI=1S/C29H31NO9/c1-16-9-7-8-10-19(16)39-28(33)17-11-12-20-24(38-15-37-20)22(17)23-18(27(32)30-29(2,3)14-31)13-21(34-4)25(35-5)26(23)36-6/h7-13,31H,14-15H2,1-6H3,(H,30,32)	(2-methylphenyl) 4-[6-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,3,4-trimethoxyphenyl]-1,3-benzodioxole-5-carboxylate	CC1=CC=CC=C1OC(=O)C2=C(C3=C(C=C2)OCO3)C4=C(C(=C(C=C4C(=O)NC(C)(C)CO)OC)OC)OC	4.30000019	3074363	PubChem:(3074363);PubChem class - safety and toxic	67108866	538.20744	575.25625	5918_sirius_6222	6222
-654	1	1	1	1	0.7343704186679118	-74.29700853160136	0.9999999999999999	75.22435397011105	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13429	541.4954302978515	5330_sirius_5570	5570
-655	1	1	1	1	0.7341649492388199	-328.3329933692724	0.9999999999999999	58.47643074085424	C19H25NO7	[M + H]+	DOLJWTINUGDGHB	InChI=1S/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22)	Ambcb7128909	CC(=O)C1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)(C)C)O)NC(=O)C	0.5	1076090;1330161;1426477;2927801;7082760;7276489;7276490;7276491;7276492;124718738;124718739;124718740;124718741	COCONUT:(CNP0207653);PubChem:(1076090 1330161 1426477 2927801 7082760 7276489 7276490 7276491 7276492 124718738 124718739 124718740 124718741);SuperNatural:(SN00070069);ZINC bio:(ZINC04043221)	3153922	380.17097	285.5389002227783	1823_sirius_1872	1872
-656	1	1	3	3	0.7338946171081915	-10.363313073382251	0.9999999999999999	94.87723626867378	C21H22O6	[M - H4O2 + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	335.12811	606.61462890625	6515_sirius_6872	6872
-657	1	1	1	1	0.7333432481888643	-109.59427796436971	0.9999999999999999	139.4098230421954	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29499	949.719375	12015_sirius_12906	12906
-658	1	1	1	1	0.7333347429518593	-100.34260517445432	0.9999999999999999	54.87241968455689	C13H13NO2	[M + H]+	NFZJMRAKWPGACP	InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2	AmbscPOD_75/0401	C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2	1.89954567	763253;763255	COCONUT:(CNP0277712);Natural Products:(UNPD16260);PubChem:(763253 763255);PubMed	2129986	216.10235	383.72205322265626	3137_sirius_3229	3229
-659	1	1	1	1	0.7330964387592592	-98.87327382468428	0.9999999999999999	127.48900966191647	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29015	841.1052233886719	10418_sirius_11161	11161
-660	1	1	1	1	0.7329082755607659	-60.429415878725315	0.9999999999999999	83.5690480223765	C12H22O8	[M + H]+	OVNFSNIMZQLEGY	InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3	null	CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O	-1.36912704	""	COCONUT:(CNP0233295);Natural Products:(UNPD13737);SuperNatural:(SN00290941)	3178496	295.13947	235.555	1183_sirius_1214	1214
-661	1	1	1	1	0.732689183642687	-43.673440650094115	0.9994974874371858	42.76015453302994	C37H38O19	[M + H]+	BKAKNBQTKDWIDR	InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3	null	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)CO)O)O)O)O)O)O	0.0	100952214;131751350	COCONUT:(CNP0200141);HMDB:(32911);Natural Products:(UNPD122587);PubChem:(100952214 131751350);SuperNatural:(SN00252697);PubChem class - bio and metabolites;Training Set	19972106	787.2091	341.604375	2645_sirius_2724	2724
-662	1	1	1	1	0.7326836276651711	-272.00424294916945	0.9999999999999999	47.13884403496558	C26H27NO9	[M + H]+	YBWIAEIOEVTIHX	InChI=1S/C26H27NO9/c1-32-19-7-4-16(24(33-2)25(19)34-3)12-21-23(29)18-6-5-17(13-20(18)36-21)35-14-22(28)27-10-8-15(9-11-27)26(30)31/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,30,31)	1-[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylic acid	COC1=C(C(=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N4CCC(CC4)C(=O)O)OC)OC	3.0	4837533;16403653	COCONUT:(CNP0025350 CNP0387738);PubChem:(4837533 16403653);SuperNatural:(SN00088831);ZINC bio:(ZINC12881120);additional;Training Set;PubMed	3694658	498.17608	606.979609375	6534_sirius_6894	6894
-663	1	1	1	1	0.7324186529090584	-71.53658188749559	0.9999999999999999	124.84751463223486	C22H33NO	[M + Na]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	350.24568	881.6623626279832	10978_sirius_11757	11757
-664	1	1	1	1	0.7323578666843772	-83.58915415464924	0.9994974874371858	54.14606800535647	C23H29NO8	[M + H]+	HWKIERCNYOLMLM	InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O	0.899999976	101687769	COCONUT:(CNP0051024 CNP0320686);Natural Products:(UNPD81712);PubChem:(101687769);SuperNatural:(SN00161505 SN00311175)	3178498	448.19695	244.99138268701034	1252_sirius_1284	1284
-665	1	1	1	1	0.7322676317542036	-14.497985339181659	0.9999999999999999	128.26107148063468	C17H31NO	[M + H]+	YFVXJVUOUCABDU	InChI=1S/C17H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h11-14,16H,4-10,15H2,1-3H3,(H,18,19)	null	CCCCCCCCC=CC=CC(=O)NCC(C)C	6.0	11065358	COCONUT:(CNP0317580);Natural Products:(UNPD1588 UNPD208547 UNPD215914);PubChem:(11065358);SuperNatural:(SN00385515)	3178498	266.24813	851.1700000000001	10565_sirius_11316	11316
-666	1	1	3	3	0.7321720382652306	-82.60575538872224	0.9999999999999999	119.32549826026997	C24H31NO3	[M + H]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	382.23761	799.9278125000001	9950_sirius_10657	10657
-667	1	1	1	1	0.7313861570923162	-74.54963149258266	0.9999999999999999	95.17681637844038	C12H15NO4	[M + H]+	BWYXEHBJIMGDEB	InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)	Moexipril related compound E free base	COC1=C(C=C2CNC(CC2=C1)C(=O)O)OC	-1.39999998	854136;854137;3160572;5157541;6951265;6951266	COCONUT:(CNP0297436);PubChem:(854136 854137 3160572 5157541 6951265 6951266);SuperNatural:(SN00045242);ZINC bio:(ZINC00404045);MeSH:(3160572);PubChem class - safety and toxic;PubMed;KEGG Mine	8660197446	238.10789	101.79262388108435	566_sirius_578	578
-668	1	1	1	1	0.7308860287860767	-14.80543064044363	0.9999999999999999	123.91501652137661	C21H26O5	[M - H2O + H]+	YPQNDHHCUQGPFN	InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3	nectandrin A	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C	4.0999999	156516;5320040;9548904;10066965;13939326;21602043;21602044;26213322;26213323;76335615;93061877;102266230	COCONUT:(CNP0220354);KNApSAcK:(43758);Natural Products:(UNPD194064 UNPD15527 UNPD116757 UNPD132021 UNPD153356 UNPD34832 UNPD39097 UNPD100238 UNPD217501);PubChem:(156516 5320040 9548904 10066965 13939326 21602043 21602044 26213322 26213323 76335615 93061877 102266230);SuperNatural:(SN00274328 SN00326391 SN00344249 SN00033648 SN00264139 SN00240248 SN00030549 SN00033647 SN00020984);CHEBI:(65936);ZINC bio:(ZINC14727696 ZINC33832943 ZINC35458905 ZINC35458907);additional;Training Set;PubMed;KEGG Mine	8593662066	341.17545	554.97484375	5573_sirius_5845	5845
-669	1	1	1	1	0.7304942705497868	-31.186768332101455	0.9999999999999999	112.00674521321073	C22H29NO3	[M + H]+	VZDKNTSKFORBBF	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.5	10760681	COCONUT:(CNP0245562);Natural Products:(UNPD208344);PubChem:(10760681);PubMed;CHEBI:(70100)	2130018	356.22275	781.5474024511234	9765_sirius_10453	10453
-670	1	1	1	1	0.7303046332038885	-280.49000766509374	0.9999999999999999	68.82228644588778	C27H37NO5	[M + H]+	RDOCZILKYBDREX	InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)N3CCC4(CCCCC4C3)O)OC1=O)C	5.30000019	1763609;4316153;6570388;16400049;42235261	COCONUT:(CNP0321162);PubChem:(1763609 4316153 6570388 16400049 42235261);SuperNatural:(SN00082515);ZINC bio:(ZINC08918039)	3153922	456.2747	847.6862916755676	10530_sirius_11275	11275
-671	1	1	1	1	0.7299306554204975	-72.05602802163826	0.9999999999999999	62.837670152236534	C20H29NO3	[M + H]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	332.22245	726.522471304826	9020_sirius_9635	9635
-672	1	1	1	1	0.7297276902471536	-201.47301302409898	0.9999999999999999	47.7667407254866	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22288	695.4325	8372_sirius_8925	8925
-673	1	1	1	1	0.7297013991950333	-133.31347504125392	0.9994974874371858	40.51042906550058	C23H29NO8	[M + H]+	HWKIERCNYOLMLM	InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O	0.899999976	101687769	COCONUT:(CNP0051024 CNP0320686);Natural Products:(UNPD81712);PubChem:(101687769);SuperNatural:(SN00161505 SN00311175)	3178498	448.19745	229.88320312500002	1118_sirius_1148	1148
-674	1	1	3	3	0.7295179704713168	-36.34463248390651	0.9999999999999999	106.53974325468694	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25421	687.74890625	8259_sirius_8802	8802
-675	1	2	1	1	0.7295097831190563	-105.9186486476439	0.9999999999999999	27.249692059405007	C15H16O10	[M + Na]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	379.06413	155.7758917236328	609_sirius_623	623
-676	1	1	1	1	0.7294676185456409	-28.431496712932898	0.9999999999999999	74.78667131041905	C17H31NO	[M + H]+	VTWDGOQFLZYOQR	InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3	null	CCCCCCCCCC=CC(=O)N1CCCCC1	5.5999999	92136111;91715831	PubChem:(92136111 91715831);CHEBI:(87155)	34	266.24815	884.8978805264385	11022_sirius_11804	11804
-677	1	1	1	1	0.7294078684746393	-6.787867695486253	0.9999999999999999	72.87901279820642	C22H28O5	[M - H2O + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	355.19085	701.8054223632812	8485_sirius_9046	9046
-678	1	1	1	1	0.7291143416285495	-3.104496127994515	0.9999999999999999	94.64993950786328	C15H12O7	[M + H]+	CXQWRCVTCMQVQX	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H	Distylin	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.5	471;10185;712316;712318;439533;443758;12309272;25200369;25244891;70862948;101697092	HMDB:(125371);PubChem class - food;SuperNatural:(SN00001025 SN00001024 SN00001023);ZINC bio:(ZINC00105076 ZINC00105082 ZINC00105086);additional;MeSH:(471 439533);Plantcyc:(CPD-474);PubMed;NORMAN:(NS00015857);COCONUT:(CNP0268073);KNApSAcK:(677);Natural Products:(UNPD155042 UNPD162992 UNPD172347 UNPD176049);PubChem:(471 10185 712316 712318 439533 443758 12309272 25200369 25244891 70862948 101697092);YMDB Mine;CHEBI:(60037 38747 58329 41963 17948 32330 75747);PubChem class - bio and metabolites;KEGG:(C12316 C01617);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-10291 CPD-474)	34581965182	305.06657	261.80937500000005	1452_sirius_1490	1490
-679	1	1	1	1	0.7291090873120444	-25.23752397597411	0.9999999999999999	95.11498790990541	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30536	896.9710491943358	11170_sirius_11961	11961
-680	1	2	1	2	0.7289263880519924	-150.8777036735777	0.03417085427135679	8.385651215883996	C17H16N6O2	[M + H]+	ZVKDQOKITHOROH	InChI=1S/C17H16N6O2/c1-25-13-3-4-15-14(8-13)11(9-19-15)6-7-18-17(24)12-2-5-16-20-21-22-23(16)10-12/h2-5,8-10,19H,6-7H2,1H3,(H,18,24)	null	COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CN4C(=NN=N4)C=C3	1.60000002	71692321	COCONUT:(CNP0160455);PubChem:(71692321);ZINC bio:(ZINC72326175)	2105346	337.13985	377.74	3069_sirius_3158	3158
-681	1	1	1	1	0.7281813123462711	-15.300560978380833	0.9999999999999999	44.871906225209116	C20H18O6	[M + H3N + H]+	DDWGQGZPYDSYEL	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2	Hinokinin	C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.70000005	327062;442879;5316186;12304468;10871927;11002708	SuperNatural:(SN00002630 SN00002632 SN00002631 SN00001862);ZINC bio:(ZINC00900115 ZINC01872255 ZINC01872258 ZINC01872259);MeSH:(442879);Plantcyc:(CPD-17598);PubMed;COCONUT:(CNP0212422);KNApSAcK:(2608);Natural Products:(UNPD129629 UNPD3638);PubChem:(327062 442879 5316186 12304468 10871927 11002708);CHEBI:(5722);PubChem class - bio and metabolites;KEGG:(C10627);Training Set;Biocyc:(CPD-17598)	20113782	372.14505	642.1875	7320_sirius_7765	7765
-682	1	1	1	1	0.7281531887995328	-76.18487926128853	0.9999999999999999	53.10055501034807	C24H34O8	[M - H2O + H]+	WMXGWZMIXCNJLL	InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3	2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO	3.0999999	5319376;9981189;13916745;13916746	COCONUT:(CNP0303337);Natural Products:(UNPD5978);PubChem:(5319376 9981189 13916745 13916746);SuperNatural:(SN00282226)	3178498	433.22295	472.5571875	4177_sirius_4326	4326
-683	1	1	1	1	0.7275131904293471	-18.004070990062036	0.9999999999999999	46.45731527463212	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13336	499.2140751409531	4551_sirius_4731	4731
-684	1	1	1	1	0.7273616590448079	-22.7577162952839	0.9999999999999999	154.25324606734551	C19H32O7	[M + H]+	NYLNHNDMNOPWAZ	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.300000012	14135394;14135395;38346950;38346955;38346961;45359543;102383041;129316615;133561794;133562831	HMDB:(40668);SuperNatural:(SN00028467 SN00028470 SN00028468 SN00028469);ZINC bio:(ZINC31155664 ZINC31155668 ZINC31155673 ZINC31155678);additional;MeSH:(14135394 14135395 38346961 133562831);PubMed;COCONUT:(CNP0212324);KNApSAcK:(32794);Natural Products:(UNPD11219 UNPD118626 UNPD152372);PubChem:(14135394 14135395 38346950 38346955 38346961 45359543 102383041 129316615 133561794 133562831);PubChem class - bio and metabolites;Training Set	20504670	373.22266	339.80437499999994	2610_sirius_2689	2689
-685	1	1	1	1	0.7268729847252012	-128.40982188775772	0.9999999999999999	47.58517650652471	C15H21NO3	[M + H]+	YOBNUUGTIXQSPD	InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)	N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide	CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2	3.69574189	22831877	COCONUT:(CNP0016474);HMDB:(32305);PubChem class - food;PubChem:(22831877);PubChem class - bio and metabolites	153092106	264.15958	553.56375	5549_sirius_5817	5817
-686	1	1	1	2	0.726752619006364	-161.3058104083329	0.8241206030150754	35.863137045174824	C25H39NO3	[M + Na]+	OIDVFUQQVKYQTG	InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h7-8,14-16,18-19,23H,2-6,9-13,17,20-21H2,1H3,(H,26,27)(H,28,29)	null	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5	89825075;137955116	COCONUT:(CNP0168970);Training Set;PubChem:(89825075 137955116);additional	2637826	424.28269	949.15	12006_sirius_12895	12895
-687	1	1	2	2	0.7265581924606963	-60.86032911987444	0.9999999999999999	107.38547188054972	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.3213	808.7936659240722	10058_sirius_10774	10774
-688	1	1	1	1	0.7262510756048778	-24.7927319923696	0.9999999999999999	19.078356707482357	C28H36O13	[M + Na]+	WEKCEGQSIIQPAQ	InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3	Acanthoside B	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	0.400000006	443024;4486984;5318072;13893577;10325887;11966055;45027870;45482321;69086668;101701119;101423838;124708078;134134621;138114801;137658617;137704766	HMDB:(38261);SuperNatural:(SN00036261 SN00371829 SN00269411 SN00162780 SN00230038 SN00325147 SN00260414 SN00261064 SN00343146 SN00373893);ZINC bio:(ZINC04098934);additional;MeSH:(443024 4486984 45482321 101701119 137704766);PubMed;COCONUT:(CNP0211640);KNApSAcK:(2632);Natural Products:(UNPD86774 UNPD68844 UNPD105147 UNPD83375 UNPD175047 UNPD27609 UNPD63288 UNPD24109 UNPD74711);PubChem:(443024 4486984 5318072 13893577 10325887 11966055 45027870 45482321 69086668 101701119 101423838 124708078 134134621 138114801 137658617 137704766);CHEBI:(28603);PubChem class - bio and metabolites;KEGG:(C10890);Training Set	20504958	603.20616	337.40578125	2576_sirius_2653	2653
-689	1	1	1	1	0.7259745030421886	-62.990926062806906	0.9999999999999999	60.17611617529392	C17H21NO5	[M + H]+	WAGZSQGCUXDBOA	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O	1.89999998	613753	COCONUT:(CNP0303709);Natural Products:(UNPD60203);PubChem:(613753);SuperNatural:(SN00143379);additional;MeSH:(613753);Training Set;PubMed;KEGG Mine	8593653830	320.14984	526.6915649223326	4983_sirius_5193	5193
-690	1	1	1	1	0.7259377717550467	-12.603378665232636	0.9999999999999999	105.09923675453888	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29543	990.6275	12636_sirius_13618	13618
-691	1	2	1	1	0.7245742321489907	-70.8669722200343	0.9999999999999999	44.07207535178682	C24H31NO3	[M + Na]+	CLVADUMCAXEPEK	InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2	null	C1CCN(C1)C(=O)C=CC=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	6.19999981	14162525	COCONUT:(CNP0166992);Natural Products:(UNPD149296);PubChem:(14162525);SuperNatural:(SN00261775)	3178498	404.22008	820.3822326660156	10184_sirius_10912	10912
-692	1	1	1	1	0.7244189216189796	-146.20559017307622	0.9999999999999999	84.27531418171412	C22H28O13	[M + H3N + H]+	SJTJOEGGLHQPRG	InChI=1S/C22H28O13/c1-11(23)32-9-14(25)15(8-17(26)27)34-22-21(31)20(30)19(29)16(35-22)10-33-18(28)7-4-12-2-5-13(24)6-3-12/h2-7,14-16,19-22,24-25,29-31H,8-10H2,1H3,(H,26,27)	null	CC(=O)OCC(C(CC(=O)O)OC1C(C(C(C(O1)COC(=O)C=CC2=CC=C(C=C2)O)O)O)O)O	-1.5	102234280	COCONUT:(CNP0127971);Natural Products:(UNPD211470);PubChem:(102234280)	2129922	518.18776	358.330986328125	2856_sirius_2940	2940
-693	1	1	1	1	0.7231142715132602	-23.465847314751574	0.9999999999999999	102.67279139959206	C14H14N2O5	[M - H2O + H]+	OVEAWSPZRGBTSS	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)	N2-Malonyl-D-tryptophan	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O	0.689226747	440003;5199636;15160194;25201975	COCONUT:(CNP0292306);HMDB:(39500);KNApSAcK:(118);Natural Products:(UNPD85604);PubChem:(440003 5199636 15160194 25201975);CHEBI:(15874 142268 57549);ZINC bio:(ZINC14824069);PubChem class - bio and metabolites;KEGG:(C03414);Training Set;Biocyc:(HYDROXY-ETC-METHYLPYRIMIDINIUM CPD-19641 N2-MALONYL-D-TRYPTOPHAN)	18934074	273.08723	323.02533203125	2379_sirius_2449	2449
-694	1	1	1	1	0.7227439609573186	-35.18070587029491	0.9999999999999999	158.6114488497943	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19119	700.542939453125	8479_sirius_9040	9040
-695	1	1	1	1	0.7225909228965829	-119.83885081684575	0.9999999999999999	65.15044859717896	C17H23NO5	[M + H]+	OTBKATNIYSZVJP	InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3	1-[3-(3,4,5-Trimethoxyphenyl)propionyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCCC2=O	1.70000005	53440296	COCONUT:(CNP0386980);PubChem:(53440296);SuperNatural:(SN00143557);PubMed	3145794	322.16551	533.4948568725586	5146_sirius_5370	5370
-696	1	1	1	1	0.7223708651183122	-108.47512051748002	0.9999999999999999	43.65660106581415	C14H18N2O3	[M + H]+	WRYUMPMURJHKNE	InChI=1S/C14H18N2O3/c1-9(17)15-5-4-10-8-16-12-7-14(19-3)13(18-2)6-11(10)12/h6-8,16H,4-5H2,1-3H3,(H,15,17)	Methoxymelanin	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC	1.60000002	189748	MeSH:(189748);PubChem:(189748);PubMed;CHEBI:(125677);KEGG Mine	8589934694	263.1394	142.4190213026106	593_sirius_607	607
-697	1	4	1	8	0.7222233737875104	-256.7029423050766	0.029145728643216087	197.27776338745957	C23H40N6O11	[M + Na]+	GIMXZKYOWXOTCT	InChI=1S/C23H40N6O11/c1-6-13(24)20(37)25-9(2)19(36)26-14(7-16(34)35)21(38)28-18(12(5)33)23(40)29-17(11(4)32)22(39)27-15(8-30)10(3)31/h8-15,17-18,31-33H,6-7,24H2,1-5H3,(H,25,37)(H,26,36)(H,27,39)(H,28,38)(H,29,40)(H,34,35)	null	CCC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C=O)C(C)O)N	-6.5	138115385	PubChem:(138115385);PubChem class - bio and metabolites	16777218	599.26405	673.61375	7962_sirius_8464	8464
-698	1	1	1	2	0.7221718096898174	-353.5041432570858	0.06281407035175879	45.6437677179913	C27H29N5O5	[M + H]+	DKONDWKMQBULON	InChI=1S/C27H29N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-4,7-9,12,14-15,18,28H,5-6,10-11,13,16H2,1-2H3,(H,29,33)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2'',3''-d]pyrimidine-3-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5CCCO5)OC	1.79999995	3559378;92437504;92437505	COCONUT:(CNP0349760);PubChem:(3559378 92437504 92437505);SuperNatural:(SN00095652 SN00095653);ZINC bio:(ZINC20411409 ZINC20411413);additional;Training Set;PubMed	3694658	504.22332	232.28718750000002	1132_sirius_1163	1163
-699	1	1	1	1	0.7215716553988456	-8.324339672257043	0.9999999999999999	164.929617046512	C27H46O9	[M - H2O + H]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	497.31137	728.7622776999739	9055_sirius_9671	9671
-700	1	1	1	1	0.7215466091987319	-48.92966416464724	0.9999999999999999	53.90431101146217	C23H29NO3	[M + H]+	BADLEYLQAILHPV	InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2	Piperundecalidine	C1CCN(CC1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.4000001	44453654	COCONUT:(CNP0208218);HMDB:(30240);Natural Products:(UNPD8268 UNPD216117);PubChem:(44453654);SuperNatural:(SN00397709);PubChem class - bio and metabolites;Training Set;PubMed	19972170	368.22248	770.4351641082765	9611_sirius_10280	10280
-701	1	1	1	1	0.720136878851836	-83.86197326056889	0.9999999999999999	108.64021693185002	C19H25NO4	[M + K]+	TWNILEJSESZZDB	InChI=1S/C19H25NO4/c1-21-16-7-5-14(11-18(16)23-3)9-10-20-13-15-6-8-17(22-2)19(12-15)24-4/h5-8,11-12,20H,9-10,13H2,1-4H3	N-(3,4-Dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine	COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OC)OC)OC	3.0999999	592107;7026387	COCONUT:(CNP0201996);Natural Products:(UNPD121378);PubChem:(592107 7026387);SuperNatural:(SN00315401);ZINC bio:(ZINC02734517)	3186690	370.14195	607.0586816406251	6523_sirius_6880	6880
-702	1	1	1	1	0.7198490503336693	-92.39323737378366	0.9999999999999999	127.87647495939648	C17H23NO3	[M + H]+	APZYKUZPJCQGPP	InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2	Cosmoperine	C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3	3.20000005	581676	NORMAN:(NS00027417);COCONUT:(CNP0116175);PubChem:(581676);SuperNatural:(SN00143378);PubMed	3407938	290.17571	517.18875	4809_sirius_5010	5010
-703	1	1	1	1	0.7189596625349254	-37.64621388075324	0.9999999999999999	97.68998418850482	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28498	921.93351385355	11567_sirius_12411	12411
-704	1	1	2	3	0.7185090495969719	-452.8134041678573	0.9999999999999999	72.52966176280422	C40H44N2O7	[M - H2O + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	647.31274	800.201875	9963_sirius_10670	10670
-705	1	1	1	1	0.7175567540534205	-48.684146421704185	0.9999999999999999	85.80988605979402	C19H21NO5	[M + H]+	IEDBNTAKVGBZEP	InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)	sinapoyltyramine	COC1=CC(=CC(=C1O)OC)C=CC(=O)NCCC2=CC=C(C=C2)O	2.86116004	25202112;25245053;52937894	COCONUT:(CNP0185819);KNApSAcK:(661);Natural Products:(UNPD128352 UNPD118144);PubChem:(25202112 25245053 52937894);SuperNatural:(SN00302190 SN00259774);CHEBI:(70105);PubChem class - bio and metabolites;Plantcyc:(CPD-8942);PubMed;Biocyc:(CPD-8942)	20088946	344.14985	378.49382720947267	3077_sirius_3166	3166
-706	1	1	1	1	0.7165165799743006	-21.74137791412648	0.9989949748743718	27.890112237333483	C11H15N5O3S	[M + H]+	WUUGFSXJNOTRMR	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)	Vitamin L2	CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O	-0.807151794	149;99302;688097;439176;453683;13101165;13101166;15939259;25322898;46874793;57104771;59099797;58682801;58108938;91614589;98100246;124300729;124300795;134694842;138107656	HMDB:(1173);SuperNatural:(SN00036172 SN00036174 SN00322908 SN00036175 SN00036173 SN00008121);ZINC bio:(ZINC03869319 ZINC03869320 ZINC03869321 ZINC03869322 ZINC04228245);additional;MeSH:(149 99302 439176 453683);Plantcyc:(5-METHYLTHIOADENOSINE CPD4FS-4 CPDQT-42);PubMed;NORMAN:(NS00014568);COCONUT:(CNP0141020);Natural Products:(UNPD27064 UNPD190794);PubChem:(149 99302 688097 439176 453683 13101165 13101166 15939259 25322898 46874793 57104771 59099797 58682801 58108938 91614589 98100246 124300729 124300795 134694842 138107656);CHEBI:(17509);PubChem class - bio and metabolites;KEGG:(C00170);PubChem class - safety and toxic;YMDB:(178);Training Set;PubChem class - drug;Biocyc:(5-METHYLTHIOADENOSINE CPD-18501)	121629038	298.09759	189.34368840704155	755_sirius_775	775
-707	1	1	1	1	0.7162984743175153	-19.714123272924617	0.9999999999999999	127.33829240635575	C19H32O7	[M + H]+	NYLNHNDMNOPWAZ	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.300000012	14135394;14135395;38346950;38346955;38346961;45359543;102383041;129316615;133561794;133562831	HMDB:(40668);SuperNatural:(SN00028467 SN00028470 SN00028468 SN00028469);ZINC bio:(ZINC31155664 ZINC31155668 ZINC31155673 ZINC31155678);additional;MeSH:(14135394 14135395 38346961 133562831);PubMed;COCONUT:(CNP0212324);KNApSAcK:(32794);Natural Products:(UNPD11219 UNPD118626 UNPD152372);PubChem:(14135394 14135395 38346950 38346955 38346961 45359543 102383041 129316615 133561794 133562831);PubChem class - bio and metabolites;Training Set	20504670	373.22261	354.2923429870606	2804_sirius_2887	2887
-708	1	1	1	1	0.715388052153637	-153.28623954426317	0.9999999999999999	84.561292698591	C14H17NO4	[M + H]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	264.12329	464.030625	4066_sirius_4207	4207
-709	1	1	1	1	0.715375364429581	-257.34610410118876	0.9999999999999999	81.65620726785615	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24867	787.3711769592762	9828_sirius_10522	10522
-710	1	1	2	2	0.7149402948935825	-1.6586509517385302	0.9999999999999999	106.04840556643182	C15H14O6	[M + H]+	PFTAWBLQPZVEMU	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2	Catergen	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	1.47232497	1203;9064;72276;73160;182232;255538;10517669;12015783;12309507;12309508;12309509;11087562;44224836;49787818;49787895;66995311;71310842;71310843;71314581;86271441;86271442;86271443;118886880;118886881;118886882;118886930;131871365	HMDB:(1871 2780 37953 37954 127721);SuperNatural:(SN00001082 SN00001083 SN00001085 SN00001084);ZINC bio:(ZINC00119978 ZINC00119983 ZINC00119985 ZINC00119988);additional;MeSH:(9064 72276);Plantcyc:(CPD-1961 CPD-7630);PubMed;NORMAN:(NS00004541);COCONUT:(CNP0293352);KNApSAcK:(947);Natural Products:(UNPD107895 UNPD80387 UNPD57689 UNPD108574);PubChem:(1203 9064 72276 73160 182232 255538 10517669 12015783 12309507 12309508 12309509 11087562 44224836 49787818 49787895 66995311 71310842 71310843 71314581 86271441 86271442 86271443 118886880 118886881 118886882 118886930 131871365);CHEBI:(90 23053 76125 33992 15600);PubChem class - bio and metabolites;KEGG:(C14079 C09728 C06562 C17590 C09727);PubChem class - safety and toxic;YMDB:(1653);Training Set;PubChem class - drug;Biocyc:(CPD-19100 CPD-1961 CPD-7630 CPD-19097)	121629054	291.08673	253.06739445202328	1363_sirius_1397	1397
-711	1	1	3	3	0.7147347656724855	-7.511473367524978	0.9994974874371858	83.83921110119326	C27H28O15	[M + H]+	ZALWWUJLKFBCQF	InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)	Kaempferol 3-[6''''-(3-hydroxy-3-methylglutaryl)glucoside]	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O	-0.300000012	23757216;44258857;54536966;54536967;125416093;125416094;126962574;129008845	COCONUT:(CNP0103305);HMDB:(41129);KNApSAcK:(5845);Natural Products:(UNPD49679);PubChem:(23757216 44258857 54536966 54536967 125416093 125416094 126962574 129008845);SuperNatural:(SN00382543);PubChem class - bio and metabolites;Training Set	19972122	593.15163	332.44920889424156	2499_sirius_2573	2573
-712	1	1	1	1	0.714125257798625	-24.420475012883383	0.9999999999999999	78.52753210995269	C14H24O10	[M - H2O + H]+	XULLFWPDLIAXGP	InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16)	null	CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.70000005	125416575;125416576;129009004	COCONUT:(CNP0086885);Training Set;PubChem:(125416575 125416576 129009004)	2113538	335.13431	195.73593749999998	798_sirius_818	818
-713	1	1	1	1	0.7140217918771542	-144.15240653477528	0.7663316582914572	40.140537303505546	C18H21NO5	[M + H]+	FQRKTLQLLNVYMI	InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8-9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3	1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O	2.4000001	60194076;72678432	PubChem:(60194076 72678432);CHEBI:(93945)	34	332.14965	524.170519900322	4929_sirius_5137	5137
-714	1	1	3	3	0.7138500521939712	-24.628898465915956	0.9999999999999999	43.4267646188778	C23H26O8	[M - H2O + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	413.16045	621.845	6846_sirius_7237	7237
-715	1	1	1	1	0.7134544849411845	-196.93723441985512	0.0	57.896911967770436	C31H36O11	[M + H]+	UCHPUEMCYMPXDX	InChI=1S/C31H36O11/c1-7-8-18(32)41-25-27(2,3)21(20(34)23(35)38-6)29(5)16-9-11-28(4)17(31(16)26(42-31)30(25,37)24(29)36)13-19(33)40-22(28)15-10-12-39-14-15/h7-10,12,14,17,20-22,25-26,34,37H,11,13H2,1-6H3	null	CC=CC(=O)OC1C(C(C2(C3=CCC4(C(C35C(C1(C2=O)O)O5)CC(=O)OC4C6=COC=C6)C)C)C(C(=O)OC)O)(C)C	1.5	72702314	COCONUT:(CNP0128291);Natural Products:(UNPD211084);PubChem:(72702314);PubMed	2129986	585.23485	917.165	11481_sirius_12312	12312
-716	1	1	1	1	0.7130314376476471	-106.8989278631766	0.9989949748743717	47.194637889628495	C16H11NO4	[M + H]+	BNTZGUBSNBFJJA	InChI=1S/C16H11NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,18H,1H3,(H,17,19)	null	COC1=C2C(=C3C=COC3=C1)NC4=C(C2=O)C=CC=C4O	3.0	10564756	COCONUT:(CNP0299370);KNApSAcK:(24243);Natural Products:(UNPD55200);PubChem:(10564756)	2129938	282.07676	407.0490625	3404_sirius_3517	3517
-717	1	1	2	2	0.7128182955124742	-95.10985966619099	0.9999999999999999	92.08612857451861	C12H23N3O7	[M - H2O + H]+	COYHRQWNJDJCNA	InChI=1S/C12H23N3O7/c1-4(16)7(13)10(19)14-8(5(2)17)11(20)15-9(6(3)18)12(21)22/h4-9,16-18H,13H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)	2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)O)N)O	-5.4000001	335434;467523;7020166;92264943;92264944;92264945	PubChem:(335434 467523 7020166 92264943 92264944 92264945);CHEBI:(144905)	34	304.15104	59.04414604612387	122_sirius_127	127
-718	1	1	1	1	0.7120156809864386	-35.12603413355827	0.9999999999999999	69.70955678489268	C27H34O15	[M - H2O + H]+	WAWHTTXPRUWFCZ	InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2	Phloretin 3'',5''-Di-C-glucoside	C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-2.29999995	10908130;42607692;74819290	SuperNatural:(SN00039794);ZINC bio:(ZINC67903085);Plantcyc:(CPD-20011);PubMed;COCONUT:(CNP0206035);KNApSAcK:(14630);Natural Products:(UNPD178866);PubChem:(10908130 42607692 74819290);CHEBI:(139415);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-20011)	20113522	581.18714	305.12203124999996	2145_sirius_2202	2202
-719	1	1	1	1	0.7117901314611448	-65.55748155203887	0.9999999999999999	177.19669930828644	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.2903	803.2941298103583	9980_sirius_10687	10687
-720	1	1	1	1	0.711616143241521	-168.4120129817369	0.9999999999999999	66.42328720093656	C16H19NO5	[M - H4O2 + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	270.11301	578.8725	5991_sirius_6307	6307
-721	1	1	2	2	0.7115496334169351	-84.71101358165585	0.9999999999999999	154.5963187988934	C14H14O4	[M - H2O + H]+	KQDXOQJALDYLMO	InChI=1S/C14H14O4/c1-2-16-14(15)6-4-3-5-11-7-8-12-13(9-11)18-10-17-12/h3-9H,2,10H2,1H3	2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, ethyl ester, (Z,Z)-	CCOC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.98238111	9899627;54007855;92039301	MeSH:(9899627);PubChem:(9899627 54007855 92039301);PubMed	70	229.08649	696.419453125	8388_sirius_8943	8943
-722	1	1	1	1	0.7114915244881576	-240.27502385729932	0.9999999999999999	22.333142296654025	C24H37NO6	[M + H]+	OEGHCUCVAPIZHD	InChI=1S/C24H37NO6/c1-23-10-9-21(28)24(2,14-26)20(23)8-6-17(27)16(23)12-22(29)25-13-15-5-7-18(30-3)19(11-15)31-4/h5,7,11,16-17,20-21,26-28H,6,8-10,12-14H2,1-4H3,(H,25,29)	2-[2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide	CC12CCC(C(C1CCC(C2CC(=O)NCC3=CC(=C(C=C3)OC)OC)O)(C)CO)O	2.29999995	3821031;11885037;11885038;44716987	COCONUT:(CNP0067491);PubChem:(3821031 11885037 11885038 44716987);SuperNatural:(SN00009095 SN00009094);ZINC bio:(ZINC04236983 ZINC04236984)	3153922	436.27016	472.03	4168_sirius_4315	4315
-723	1	1	1	1	0.7108215082941675	-43.79849590099621	0.9999999999999999	92.74736909743682	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15479	454.5220773380295	3954_sirius_4087	4087
-724	1	1	1	1	0.7104190631274321	-151.60812169466521	0.9999999999999999	52.09337739187187	C15H15NO4	[M + H]+	AFPOLIMCTMYLQE	InChI=1S/C15H15NO4/c1-8-11-5-4-10(17)6-13(11)20-15(19)12(8)7-14(18)16-9-2-3-9/h4-6,9,17H,2-3,7H2,1H3,(H,16,18)	N-cyclopropyl-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide	CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)NC3CC3	1.20000005	6236017	COCONUT:(CNP0389130);PubChem:(6236017);SuperNatural:(SN00073413);ZINC bio:(ZINC04086227)	3153922	274.10773	400.39750000000004	3340_sirius_3448	3448
-725	1	1	1	1	0.7098926072236337	-60.07004191478354	0.9999999999999999	181.99217184212966	C19H18O4	[M + H]+	ZEACHMAUZGHOTQ	InChI=1S/C19H18O4/c1-3-4-12-7-14-11(2)19(23-17(14)9-15(12)20)13-5-6-16-18(8-13)22-10-21-16/h3,5-9,11,19-20H,1,4,10H2,2H3	Liliflol A	CC1C(OC2=C1C=C(C(=C2)O)CC=C)C3=CC4=C(C=C3)OCO4	4.30000019	45487097;138970330	COCONUT:(CNP0303167);Natural Products:(UNPD5957);PubChem:(45487097 138970330);SuperNatural:(SN00390903);PubMed	3178562	311.12814	671.99875	7896_sirius_8388	8388
-726	1	1	1	1	0.7096448841435583	-54.400277258646526	0.9999999999999999	65.37340435302247	C17H23NO3	[M + H]+	VHTQQWCWSZHGTL	InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h4,8-10,13,19H,2-3,5-7,11-12H2,1H3	(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one	COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O	3.46433806	11630663;73035590	COCONUT:(CNP0120543);Natural Products:(UNPD42600);PubChem:(11630663 73035590);PubMed	2129986	290.1757	503.6880845050857	4596_sirius_4778	4778
-727	1	1	1	1	0.7089428332947679	-5.701489767428107	0.9999999999999999	103.76764591568762	C23H28O7	[M - H2O + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	399.1807	738.6869372558593	9204_sirius_9834	9834
-728	1	1	1	1	0.7081875862635783	-92.41041089195923	0.9999999999999999	156.37206557430642	C14H23NO	[M + H]+	BFZBGTMIBOQWBA	InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3	Sarmentine	CCCCCC=CC=CC(=O)N1CCCC1	3.70000005	157276;6440616;46935132;71752156	COCONUT:(CNP0194124);HMDB:(38840);KNApSAcK:(31306);Natural Products:(UNPD12770);PubChem:(157276 6440616 46935132 71752156);SuperNatural:(SN00261411);CHEBI:(70092);PubChem class - bio and metabolites;MeSH:(6440616);PubMed	19955838	222.1857	706.6734095001221	8598_sirius_9170	9170
-729	1	1	1	1	0.7081433094964793	-37.004862978413264	0.9999999999999999	32.84516899244504	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25381	924.26	11623_sirius_12472	12472
-730	1	1	1	1	0.7080197631566327	-36.37899374372129	0.9999999999999999	87.57429775230679	C18H24O3	[M + H]+	SXOCWLUWTFGULD	InChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3	null	CC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)O	5.4000001	71440594;87428975	COCONUT:(CNP0383028);Natural Products:(UNPD11277);PubChem:(71440594 87428975);SuperNatural:(SN00290048)	3178498	289.18046	794.821298828125	9903_sirius_10602	10602
-731	1	3	1	5	0.707538861995568	-317.23707193163966	0.2050251256281407	38.46095871243473	C30H31N5O6	[M + H]+	ONFHAGVOCAIGTK	InChI=1S/C30H31N5O6/c1-39-20-12-13-24(26(18-20)41-3)35-30(38)22-9-5-4-8-21(22)28(32-35)29(37)31-19-27(36)34-16-14-33(15-17-34)23-10-6-7-11-25(23)40-2/h4-13,18H,14-17,19H2,1-3H3,(H,31,37)	null	COC1=CC(=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC(=O)N4CCN(CC4)C5=CC=CC=C5OC)OC	3.20000005	24793638	PubChem:(24793638);PubMed;CHEBI:(112359)	98	558.23397	523.575	4924_sirius_5130	5130
-732	1	1	1	1	0.7070103186197245	-12.111414347830593	0.9999999999999999	73.88833973695074	C15H26O10	[M - H2O + H]+	WAZVVEWWTPKVME	InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)	null	CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.20000005	51136583;125416223;125416228;129008852	COCONUT:(CNP0087348 CNP0339300);Training Set;PubChem:(51136583 125416223 125416228 129008852);SuperNatural:(SN00039434 SN00039435 SN00039432 SN00039433);ZINC bio:(ZINC49601686 ZINC49601688 ZINC49601690 ZINC49601692)	3170306	349.14954	232.53539306640624	1130_sirius_1160	1160
-733	1	1	1	1	0.7064738788249957	-81.06904696436152	0.9999999999999999	42.219683943712404	C17H23NO3	[M + Na]+	APZYKUZPJCQGPP	InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2	Cosmoperine	C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3	3.20000005	581676	NORMAN:(NS00027417);COCONUT:(CNP0116175);PubChem:(581676);SuperNatural:(SN00143378);PubMed	3407938	312.15774	503.499677734375	4591_sirius_4773	4773
-734	1	1	1	1	0.7062950807392576	-202.92303419081045	0.9999999999999999	37.73003651403124	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24901	794.227732772827	9895_sirius_10593	10593
-735	1	1	3	6	0.7060185980471743	-97.05055968173185	0.9743718592964826	51.461419315399674	C24H34O8	[M + H3N + H]+	WMXGWZMIXCNJLL	InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3	2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO	3.0999999	5319376;9981189;13916745;13916746	COCONUT:(CNP0303337);Natural Products:(UNPD5978);PubChem:(5319376 9981189 13916745 13916746);SuperNatural:(SN00282226)	3178498	468.25997	472.68456359863285	4179_sirius_4328	4328
-736	1	1	1	1	0.7058103349149091	-186.08395475049392	0.9999999999999999	48.898550451566365	C38H46N2O6	[M + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	627.34318	689.0400390625	8270_sirius_8813	8813
-737	1	1	1	1	0.7057295622710272	-78.70602298939319	0.9999999999999999	160.92023717765403	C22H36O12	[M + H3N + H]+	URTXXFGOVQACIC	InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3	jasminoside S	CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.5	45783214;51694533;51694534;51694535;51694536;71552547;124905159;124905160;124905161;124905162	COCONUT:(CNP0177532);Natural Products:(UNPD225133);PubChem:(45783214 51694533 51694534 51694535 51694536 71552547 124905159 124905160 124905161 124905162);SuperNatural:(SN00034447 SN00034446 SN00034445 SN00034448);ZINC bio:(ZINC35465932 ZINC35465935 ZINC35465938 ZINC35465940);additional;Training Set;PubMed	3727426	510.25497	320.2425	2341_sirius_2410	2410
-738	1	1	1	1	0.7051050997360615	-111.56558766588374	0.9999999999999999	221.77605026739508	C24H32O2	[M + H]+	KPPSMCABJGUZGW	InChI=1S/C24H32O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h3,5,9,12-13,15-16,18-20,25-26H,1-2,4,6-8,10-11,14,17H2	null	C1=CC=C(C=C1)CCCC=CCCCCCCCC2=CC(=CC(=C2)O)O	7.9000001	102445426	COCONUT:(CNP0316257);Natural Products:(UNPD75740);PubChem:(102445426);SuperNatural:(SN00319934)	3178498	353.24777	917.19875	11484_sirius_12315	12315
-739	1	1	2	2	0.7049642055167812	-91.44353940524564	0.9999999999999999	69.07686311723567	C11H7NO4	[M + H3N + H]+	YHUVMHKAHWKQBI	InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)	acridic acid	C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)C(=O)O	1.60000002	69508;21997712	MeSH:(69508);Training Set;PubChem:(69508 21997712);PubMed	16454	235.07178	185.85250000000002	736_sirius_756	756
-740	1	1	1	1	0.7049330695058529	-120.9020839699957	0.9999999999999999	93.37861352564538	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.15001	429.898359375	3619_sirius_3736	3736
-741	1	1	1	1	0.7039596514768078	-20.272730772780758	0.9999999999999999	77.58128149274613	C24H32O7	[M - H2O + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	415.212	639.0671875	7258_sirius_7693	7693
-742	1	1	1	1	0.7038417910152037	-368.99102691303585	0.9999999999999999	78.53657653726961	C23H35NO4	[M + H]+	CZCARHUUZYJPRS	InChI=1S/C23H35NO4/c1-6-21(25)24(14-18-7-8-19-20(13-18)27-16-26-19)11-9-23(17(2)3)10-12-28-22(4,5)15-23/h7-8,13,17H,6,9-12,14-16H2,1-5H3	N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]propanamide	CCC(=O)N(CCC1(CCOC(C1)(C)C)C(C)C)CC2=CC3=C(C=C2)OCO3	4.30000019	1757229;1757230;3747445	COCONUT:(CNP0191150);PubChem:(1757229 1757230 3747445);SuperNatural:(SN00054682 SN00054683);ZINC bio:(ZINC02101697 ZINC02101699)	3153922	390.26449	784.28375	9800_sirius_10490	10490
-743	1	1	1	1	0.7030290191370361	-413.3043845251808	0.9999999999999999	59.88601195186183	C29H45NO3	[M + H]+	DXWZPQRKPXFQGC	InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3	Ecalcidene	CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	4.5	9955662;23724891;73946704;90919112;91300035;91388913	COCONUT:(CNP0074744);MeSH:(9955662);PubChem:(9955662 23724891 73946704 90919112 91300035 91388913);PubMed;CHEBI:(137136)	2097254	456.34788	1032.0201831054687	13047_sirius_14070	14070
-744	1	1	1	7	0.7028282727922833	-338.5596693310555	0.4477386934673367	12.908795413882075	C22H31NO8	[M + H]+	JSRFPOKYPNCYJU	InChI=1S/C22H31NO8/c1-21(2,3)30-18(26)15(19(27)31-22(4,5)6)12-16(17(24)25)23-20(28)29-13-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,23,28)(H,24,25)	AmbotzZAA1000	CC(C)(C)OC(=O)C(CC(C(=O)O)NC(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C	3.29999995	10906256;11037509;51341829	PubChem:(10906256 11037509 51341829);COCONUT:(CNP0056784)	2097154	438.21316	597.3199999999999	6339_sirius_6683	6683
-745	1	1	1	1	0.7018141742740898	-60.517326758029505	0.9999999999999999	49.839330395317205	C17H21NO5	[M + H]+	WAGZSQGCUXDBOA	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O	1.89999998	613753	COCONUT:(CNP0303709);Natural Products:(UNPD60203);PubChem:(613753);SuperNatural:(SN00143379);additional;MeSH:(613753);Training Set;PubMed;KEGG Mine	8593653830	320.14968	516.9533856582641	4806_sirius_5007	5007
-746	1	1	1	1	0.7001712925295769	-157.44627204838042	0.9999999999999999	42.91619223707225	C19H28N2O5	[M + H]+	YTOYCKPYXYLFJK	InChI=1S/C19H28N2O5/c1-3-12-21(13-4-2)19(25)16(10-11-18(23)24)20-17(22)14-26-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,20,22)(H,23,24)	Phoac proglumide	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)COC1=CC=CC=C1	2.4000001	126961;53462013	MeSH:(126961);PubChem:(126961 53462013);PubMed	70	365.20748	461.30875000000003	4021_sirius_4159	4159
-747	1	1	3	3	0.6992680565156544	-129.61797546627622	0.9999999999999999	148.37443374199543	C9H13NO8	[M - H4O2 + H]+	VCVKIIDXVWEWSZ	InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)	n,n-bis(carboxymethyl)glutamic acid	C(CC(=O)O)C(C(=O)O)N(CC(=O)O)CC(=O)O	-3.29999995	100909;18711581;58798186;87073731	NORMAN:(NS00019914);MeSH:(100909 18711581);PubChem class - safety and toxic;PubChem:(100909 18711581 58798186 87073731);PubMed	67371078	228.05077	63.91293983392418	247_sirius_255	255
-748	1	1	1	1	0.6990825814805978	-381.24983203694325	0.9999999999999999	84.50630322198208	C25H29NO3	[M + H]+	RDZKUDPALZMKLW	InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2	1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-en-1-yl)octahydroisoquinolin-4a(2H)-ol	C1CCC2(CCN(C(C2C1)C3=CC4=C(C=C3)OCO4)CC=CC5=CC=CC=C5)O	4.69999981	1759786;1759787;3717661;7001511;6569768;11875419;11875420;71964090;124318092;127254211	COCONUT:(CNP0373157 CNP0379819);PubChem:(1759786 1759787 3717661 7001511 6569768 11875419 11875420 71964090 124318092 127254211);SuperNatural:(SN00071251);ZINC bio:(ZINC04064379)	3153922	392.22262	807.02	10029_sirius_10741	10741
-749	1	1	1	1	0.6988077363373467	-81.62627568881271	0.9999999999999999	28.843081106208036	C17H17NO4	[M + Na]+	UYJLJICUXJPKTB	InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)	C-13 side chain for paclitaxel II	COC(=O)C(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)O	2.0	182104;9994898;10990203;11779484;10424822;18639232;21968356	NORMAN:(NS00029398);Training Set;PubChem:(182104 9994898 10990203 11779484 10424822 18639232 21968356);PubMed;additional	802882	322.10536	512.950625	4724_sirius_4917	4917
-750	1	1	1	1	0.6986473713109894	-53.27909222759388	0.9999999999999999	108.90301019990822	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.28493	904.1603124999999	11308_sirius_12118	12118
-751	1	1	2	4	0.6981511522835003	-177.11078287646558	0.9698492462311558	29.997555073338354	C19H17N3O6	[M + H]+	IXQCQOLLSMIABK	InChI=1S/C19H17N3O6/c23-17(20-15-5-2-1-4-14(15)19(25)26)16-6-3-11-21(16)18(24)12-7-9-13(10-8-12)22(27)28/h1-2,4-5,7-10,16H,3,6,11H2,(H,20,23)(H,25,26)	null	C1CC(N(C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3C(=O)O	2.70000005	38352619;38352625;45359181	COCONUT:(CNP0068499 CNP0087334);Training Set;PubChem:(38352619 38352625 45359181);SuperNatural:(SN00029032 SN00029033);ZINC bio:(ZINC31160066 ZINC31160070)	3170306	384.12001	237.44328124999998	1212_sirius_1243	1243
-752	1	1	1	1	0.6977356429481292	-53.67585041569717	0.9999999999999999	57.98248901889488	C15H19NO3	[M + H]+	HSNHZGKSAZOEPE	InChI=1S/C15H19NO3/c1-19-14-11-12(5-7-13(14)17)6-8-15(18)16-9-3-2-4-10-16/h5-8,11,17H,2-4,9-10H2,1H3	Piperidine, 1-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-	COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)O	2.56591249	3082485;6450018;138373827	COCONUT:(CNP0211436);MeSH:(6450018);Natural Products:(UNPD70110);PubChem:(3082485 6450018 138373827);PubMed	2129990	262.14402	458.4299602323939	4010_sirius_4147	4147
-753	1	1	1	1	0.6974754632690392	-70.06364705876875	0.9999999999999999	55.67633295485865	C26H37NO3	[M + H]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	412.2856	763.29875	9533_sirius_10196	10196
-754	1	1	2	2	0.6973296663402201	-58.97457410254375	0.9999999999999999	61.24435506095858	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11798	492.943125	4443_sirius_4608	4608
-755	1	1	1	1	0.6971770010378407	-53.862338645320605	0.9999999999999999	121.52436625244665	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25377	840.68802734375	10436_sirius_11179	11179
-756	1	3	3	9	0.6962672829114771	-325.5852095393516	0.011055276381909548	13.709869714357197	C36H47N5O4	[M - H2O + H]+	CBVCZFGXHXORBI	InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)	Crixivan	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	2.79999995	3706;60944;60959;3033831;5742636;5362440;12087375;9830401;9830402;15297462;11399365;23232405;23351649;23351650;24848178;45357136;44629557;46781953;46930980;51346630;53713043;53713044;59096995;58611802;58648987;59913783;59968716;69890555;73265189;70259941;92758843;92758844;91971514;118797445;121366818;124932812;126968915;131632872;131705932;134693149;135081786;134462109	HMDB:(14369);ZINC bio:(ZINC22448696);additional;MeSH:(5362440);PubMed;NORMAN:(NS00006974);COCONUT:(CNP0312091);PubChem:(3706 60944 60959 3033831 5742636 5362440 12087375 9830401 9830402 15297462 11399365 23232405 23351649 23351650 24848178 45357136 44629557 46781953 46930980 51346630 53713043 53713044 59096995 58611802 58648987 59913783 59968716 69890555 73265189 70259941 92758843 92758844 91971514 118797445 121366818 124932812 126968915 131632872 131705932 134693149 135081786 134462109);CHEBI:(44032);PubChem class - bio and metabolites;KEGG:(C07051);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349038	596.35938	945.48734375	11929_sirius_12806	12806
-757	1	1	1	1	0.6962104821460507	-36.71417503649279	0.9999999999999999	79.83479276651485	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26355	907.098125	11328_sirius_12139	12139
-758	1	3	1	8	0.6949998832149832	-317.5168692519461	0.18592964824120606	24.595978526814864	C29H27NO7	[M + H]+	RRHXYZKKLSTFKY	InChI=1S/C29H27NO7/c1-33-22-6-5-16(9-20(22)31)27-28-18-12-24(34-2)21(32)13-23(18)37-14-19(28)30-8-7-15-10-25(35-3)26(36-4)11-17(15)29(27)30/h5-6,9-13,31-32H,7-8,14H2,1-4H3	null	COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4CCN3C5=C2C6=CC(=C(C=C6OC5)O)OC)OC)OC)O	4.30000019	44559527	COCONUT:(CNP0077639);PubChem:(44559527);PubMed	2097218	502.18707	624.2871875000001	6912_sirius_7308	7308
-759	1	1	1	1	0.6947790856668697	-203.21600591586684	0.9999999999999999	103.31799760747549	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22297	713.81984375	8796_sirius_9386	9386
-760	1	1	1	1	0.6941652961251936	-91.94676487151496	0.9999999999999999	38.26952394549939	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12371	547.4946365356445	5414_sirius_5662	5662
-761	1	1	3	3	0.6934097520948949	-111.62102897496302	0.9999999999999999	64.6362041425613	C16H17NO3	[M + H]+	GQIJYUMTOUBHSH	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2	Piperylin	C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	2.87841034	636537;117669;643727;11471237;88779280	HMDB:(29374);SuperNatural:(SN00143348 SN00002182 SN00372929);ZINC bio:(ZINC01531693);additional;PubMed;COCONUT:(CNP0202571);KNApSAcK:(2076);Natural Products:(UNPD154178 UNPD108716 UNPD103302 UNPD228615);PubChem:(636537 117669 643727 11471237 88779280);CHEBI:(9691);PubChem class - bio and metabolites;KEGG:(C10174);PubChem class - safety and toxic;Training Set	87613818	272.1286	468.35749999999996	4122_sirius_4264	4264
-762	1	1	1	1	0.6928168679017332	-270.36940615311465	0.9999999999999999	43.98384969585317	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.23393	609.9065625000001	6611_sirius_6979	6979
-763	1	1	1	1	0.6922426632169846	-402.0366504229887	0.9999999999999999	50.734949159000855	C29H45NO3	[M + H]+	DXWZPQRKPXFQGC	InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3	Ecalcidene	CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	4.5	9955662;23724891;73946704;90919112;91300035;91388913	COCONUT:(CNP0074744);MeSH:(9955662);PubChem:(9955662 23724891 73946704 90919112 91300035 91388913);PubMed;CHEBI:(137136)	2097254	456.34742	1028.8154296875	13024_sirius_14047	14047
-764	1	1	1	1	0.6922129307783591	-189.4511856641951	0.9999999999999999	64.16793046703518	C21H31NO	[M + H]+	ZLIHBZFNMQLPOT	InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3	1-methyl-2-undecylquinolin-4-one	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	7.19999981	5319811	COCONUT:(CNP0280521);Natural Products:(UNPD165624);PubChem:(5319811);SuperNatural:(SN00036108);ZINC bio:(ZINC01554395);additional;MeSH:(5319811);Training Set;PubMed	3727430	314.2484	883.6625	11009_sirius_11789	11789
-765	1	1	2	2	0.6906089722092231	-157.25660578099047	0.9999999999999999	74.94433349716898	C15H21NO6	[M - H2O + H]+	QTUHHHIOMGXNRY	InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)	Oprea1_617396	CC(C)C(C(=O)O)NC(=O)C1=CC(=C(C(=C1)OC)OC)OC	2.0999999	697508;697509;4108464;2787708;6922828;6922829	COCONUT:(CNP0210743 CNP0349298);PubChem:(697508 697509 4108464 2787708 6922828 6922829);SuperNatural:(SN00042922 SN00042921);ZINC bio:(ZINC00073946 ZINC00073948);Training Set;PubMed	3170370	294.13437	461.90984375000005	4030_sirius_4169	4169
-766	1	1	1	1	0.6899663780237068	-6.0095978136419275	0.9999999999999999	94.13846445408252	C23H28O7	[M - H2O + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	399.18069	732.7476611328125	9126_sirius_9751	9751
-767	1	1	2	2	0.6897800889739123	-86.73508844593697	0.9999999999999999	138.99461887282982	C9H15NO5	[M + H]+	HRAPDLBXHOBAKA	InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)	(2S)-2-(3-carboxypropanamido)pentanoic acid	CCCC(C(=O)O)NC(=O)CCC(=O)O	-0.100000001	6852189;22259938	COCONUT:(CNP0019694);EcoCyc Mine;PubChem:(6852189 22259938);KEGG Mine;PubChem class - bio and metabolites	25788678146	218.10276	68.311328125	317_sirius_325	325
-768	1	1	1	1	0.6892851253023069	-302.0160653102233	0.9934673366834169	49.321754210007136	C29H34N2O5	[M + H]+	DIAXBNQNCVRDFJ	InChI=1S/C29H34N2O5/c1-33-25-13-6-5-9-20(25)11-8-15-31-16-14-23-21(19-31)10-7-12-24(23)30-29(32)22-17-26(34-2)28(36-4)27(18-22)35-3/h5-7,9-10,12-13,17-18H,8,11,14-16,19H2,1-4H3,(H,30,32)	3,4,5-trimethoxy-N-[2-[3-(2-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzamide	COC1=CC=CC=C1CCCN2CCC3=C(C2)C=CC=C3NC(=O)C4=CC(=C(C(=C4)OC)OC)OC	4.80000019	3038739	PubChem:(3038739);PubChem class - safety and toxic	67108866	491.25453	495.645	4493_sirius_4663	4663
-769	1	1	1	1	0.6887418165291809	-76.66368612262694	0.9999999999999999	96.07306953624345	C20H29NO	[M + H]+	DFMHLXSFTOOAHU	InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3	null	CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1	5.47299957	""	COCONUT:(CNP0122859);Natural Products:(UNPD158453)	2129920	300.23281	814.9591027832031	10120_sirius_10840	10840
-770	1	1	1	1	0.6887254725832037	-138.1430409212323	0.9989949748743718	11.836607409590599	C23H31NO3	[M + Na]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	392.22023	823.7603983950615	10231_sirius_10964	10964
-771	1	1	1	1	0.6885161414188622	-229.28637539832587	0.9999999999999999	30.579734540496215	C21H28N2O5	[M + H]+	FEZBIKUBAYAZIU	InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)	Benzacot	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.64181447	5577;25273237;92044365	HMDB:(14800);SuperNatural:(SN00001631);ZINC bio:(ZINC00538509);additional;HSDB:(138-56-7);MeSH:(5577);PubMed;NORMAN:(NS00010374);COCONUT:(CNP0037955 CNP0122584);PubChem:(5577 25273237 92044365);CHEBI:(27796);PubChem class - bio and metabolites;KEGG:(C07178);PubChem class - safety and toxic;Training Set;PubChem class - drug	121398126	389.2082	535.9781054687501	5190_sirius_5418	5418
-772	1	1	1	1	0.6880581272373979	-169.93221529677058	0.020100502512562814	38.57065578129402	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11867	545.6047900390626	5383_sirius_5625	5625
-773	1	1	1	1	0.6870616786112439	-134.79440601386	0.9999999999999999	33.20614320086805	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.1499	423.295390625	3559_sirius_3674	3674
-774	1	1	1	1	0.6864093843604037	-120.90823010133533	0.9999999999999999	105.84127261501055	C15H21NO6	[M - H2O + H]+	QTUHHHIOMGXNRY	InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)	Oprea1_617396	CC(C)C(C(=O)O)NC(=O)C1=CC(=C(C(=C1)OC)OC)OC	2.0999999	697508;697509;4108464;2787708;6922828;6922829	COCONUT:(CNP0210743 CNP0349298);PubChem:(697508 697509 4108464 2787708 6922828 6922829);SuperNatural:(SN00042922 SN00042921);ZINC bio:(ZINC00073946 ZINC00073948);Training Set;PubMed	3170370	294.1341	384.68499999999995	3149_sirius_3241	3241
-775	1	2	1	5	0.6859078758327924	-157.06539299882505	0.27839195979899495	15.556944101192013	C10H14N6O5	[M + H]+	FNXPTCITVCRFRK	InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)	8-Aminoguanosine	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O	-2.54664516	135518164;136104503;135915889;135915890;136663957;135941134;136235778;135984420;136257794;136259538;136315805;136824017;136824018;135454023;139025201;139302518	MeSH:(135454023 135518164 136315805);PubChem:(135518164 136104503 135915889 135915890 136663957 135941134 136235778 135984420 136257794 136259538 136315805 136824017 136824018 135454023 139025201 139302518);PubMed;ZINC bio:(ZINC13440025)	8262	299.10903	487.74	4367_sirius_4529	4529
-776	1	1	1	1	0.6856895293245568	-22.785846751006982	0.9999999999999999	80.58121745604481	C16H29NO	[M + H]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	252.23246	822.1910937499999	10215_sirius_10947	10947
-777	1	1	2	2	0.6856819176380825	-11.157684310570794	0.9999999999999999	107.70844976886343	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19154	364.185	2932_sirius_3017	3017
-778	1	1	1	1	0.6856528249365199	-118.79035708350507	0.9999999999999999	54.28047472769217	C16H19NO4	[M + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	290.13927	524.7919225075841	4943_sirius_5152	5152
-779	1	1	1	1	0.6852807671815736	-162.53119587494535	0.9999999999999999	91.69953480259231	C17H23NO5	[M + H]+	VHIQIWNMJNROCC	InChI=1S/C17H23NO5/c1-12-11-18(7-8-23-12)16(19)6-5-13-9-14(20-2)17(22-4)15(10-13)21-3/h5-6,9-10,12H,7-8,11H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-3-methylmorpholine	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	1.79999995	6437893	PubChem:(6437893);PubChem class - safety and toxic	67108866	322.16562	479.31453002929686	4252_sirius_4406	4406
-780	1	1	1	1	0.6850235276426384	-5.170880167665817	0.9999999999999999	148.4799356326294	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32648	1037.391640625	13092_sirius_14130	14130
-781	1	1	1	1	0.6847875345757206	-60.99968190139164	0.9999999999999999	50.50473887137714	C19H25NO3	[M + H]+	YGEPXHUKZDDRBW	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	4.0999999	12985527	COCONUT:(CNP0143668);Natural Products:(UNPD49472);PubChem:(12985527);SuperNatural:(SN00289686)	3178498	316.19145	677.2314184570312	8072_sirius_8589	8589
-782	1	1	1	1	0.6845982091194381	-66.42128712614586	0.9999999999999999	113.92595805457245	C16H25NO	[M + H]+	JWOSQNYJGWMFTO	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3	null	CCCCCC=CC=CC=CC(=O)N1CCCC1	4.4000001	50994143	COCONUT:(CNP0408144);Natural Products:(UNPD173716);PubChem:(50994143);SuperNatural:(SN00386132);CHEBI:(70087);PubMed	3178594	248.20115	734.72098182749	9144_sirius_9769	9769
-783	1	1	1	1	0.6841704884695488	-35.36685808875153	0.9999999999999999	103.4694014830942	C22H29NO3	[M + H]+	VZDKNTSKFORBBF	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.5	10760681	COCONUT:(CNP0245562);Natural Products:(UNPD208344);PubChem:(10760681);PubMed;CHEBI:(70100)	2130018	356.22281	802.5087133789064	9971_sirius_10678	10678
-784	1	1	1	1	0.68409508549818	-145.8880980616007	0.9999999999999999	56.77426541632858	C37H38N2O10	[M + H]+	CAGNDBSGFYOPBD	InChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46)	null	COC1=CC(=CC(=C1O)O)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.5	134848904	COCONUT:(CNP0267307);Natural Products:(UNPD227667);PubChem:(134848904)	2129922	671.26153	411.2078656660859	3443_sirius_3557	3557
-785	1	1	1	1	0.6833111708290287	-57.52073880751038	0.9999999999999999	76.22749643389768	C14H14O4	[M + H]+	KQDXOQJALDYLMO	InChI=1S/C14H14O4/c1-2-16-14(15)6-4-3-5-11-7-8-12-13(9-11)18-10-17-12/h3-9H,2,10H2,1H3	2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, ethyl ester, (Z,Z)-	CCOC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.98238111	9899627;54007855;92039301	MeSH:(9899627);PubChem:(9899627 54007855 92039301);PubMed	70	247.09646	681.32625	8140_sirius_8662	8662
-786	1	1	3	3	0.683265141411409	-106.1281559645593	0.9999999999999999	59.49746973837544	C18H19NO3	[M + H]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	298.14446	542.1468749999999	5329_sirius_5569	5569
-787	1	1	1	1	0.6830554761996089	-129.97913835997375	0.9999999999999999	84.50074368721668	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12339	488.2806757861291	4379_sirius_4542	4542
-788	1	1	2	2	0.6818361016285519	-124.39404347622211	0.9999999999999999	88.84351419873455	C16H12N2O6	[M + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	329.07742	334.90441269940663	2554_sirius_2631	2631
-789	1	2	1	3	0.6812538464014131	-247.9050085502748	0.1844221105527638	23.042873680366885	C29H29N5O2	[M + Na]+	ZFQMINYIZPPTKL	InChI=1S/C29H29N5O2/c1-34(20-22-35-28-16-12-26(13-17-28)32-30-24-8-4-2-5-9-24)21-23-36-29-18-14-27(15-19-29)33-31-25-10-6-3-7-11-25/h2-19H,20-23H2,1H3	Methyl-bis(beta-p-(phenylazo-phenoxy)ethylamine)	CN(CCOC1=CC=C(C=C1)N=NC2=CC=CC=C2)CCOC3=CC=C(C=C3)N=NC4=CC=CC=C4	7.0999999	3048020	PubChem:(3048020);PubChem class - safety and toxic	67108866	502.22048	736.2049999999999	9165_sirius_9792	9792
-790	1	1	1	1	0.6810135772824534	-48.69184404621591	0.9999999999999999	142.16245934145246	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15979	624.5609202742577	6936_sirius_7335	7335
-791	1	1	3	3	0.6804049633652471	-202.7166290427077	0.9999999999999999	58.1605110444866	C29H34O9	[M - H4O2 + H]+	LOFWUXLTAIZCGJ	InChI=1S/C29H34O9/c1-37-27-13-17(7-11-25(27)34)6-9-23(32)20(15-19-4-3-5-22(31)21(19)16-30)24(33)10-8-18-12-26(35)29(36)28(14-18)38-2/h3-5,7,11-14,20,23,30-32,34-36H,6,8-10,15-16H2,1-2H3	null	COC1=CC(=CC(=C1O)O)CCC(=O)C(CC2=C(C(=CC=C2)O)CO)C(CCC3=CC(=C(C=C3)O)OC)O	4.25896931	""	COCONUT:(CNP0258093);SuperNatural:(SN00175944)	3145728	491.20669	489.15937499999995	4402_sirius_4567	4567
-792	1	1	3	3	0.6801929065489534	-42.23294017321289	0.9999999999999999	102.18480247189639	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14448	587.37646484375	6165_sirius_6499	6499
-793	1	1	1	1	0.6801894413845925	-137.73501286404428	0.9999999999999999	41.90770132629553	C18H23NO4	[M + H]+	AZNMXIXFMAWPME	InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3	Dihydrowisanine	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2	3.0	6441090	COCONUT:(CNP0317241);MeSH:(6441090);Natural Products:(UNPD77133);PubChem:(6441090);PubMed	2129990	318.17037	616.3514404296875	6739_sirius_7120	7120
-794	1	1	1	1	0.6800747935143017	-24.28467765619678	0.9999999999999999	124.36301947448969	C9H16N2O5	[M + H]+	FUZOZPRKGAXGOB	InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)	2-amino-5-(1-carboxypropylamino)-5-oxopentanoic acid	CCC(C(=O)O)NC(=O)CCC(C(=O)O)N	-3.20000005	7014902;7014903;14253341;53819929;78437958;129361382;129361383;129361384	PubChem:(7014902 7014903 14253341 53819929 78437958 129361382 129361383 129361384);CHEBI:(133093 133092);ZINC bio:(ZINC02504764);PubChem class - bio and metabolites;MeSH:(7014903);KEGG:(C21015);PubMed;Biocyc:(CPD-22077);KEGG Mine	8606722406	233.11325	72.55296874999999	406_sirius_414	414
-795	1	1	1	1	0.6797409889623708	-88.83068286189229	0.9999999999999999	82.80466814946315	C16H22O11	[M + H]+	LPTITAGPBXDDGR	InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3	Peracetylglucose	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	-0.696714163	79064;94752;99332;2723636;2724702;2729838;5746742;5326062;6432426;10500924;10739843;9821753;12160083;12160088;12160094;12160095;12160098;12160099;12236013;12236016;12236018;12236019;12236020;12236021;12236023;12236025;12236032;12236033;10862084;10883677;11632506;11741089;11773697;10293747;11811209;10340323;11361283;16726613;16069388;16095449;21581144;21581145;26470963;26470966;26470973;24802151;24802164;24802282;25767197;40775262;40484564;45039322;45047857;45048876;45050682;44629952;51000476;53306664;53487899;56836819;59002392;59036406;59036487;57598428;59169157;59919220;59949855;66625316;68037548;67417301;68104413;68195514;68199572;69955598;67963373;68366073;71010437;71026346;70801667;70911920;90106155;89184975;92336172;92336173;93532740;89888287;91533513;101234489;118021333;117782576;118797163;117937716;121321079;126481115;129711750;129842792;131705325;129877937;129882664;132120351;134849302;134864702;134974620;135178233	HMDB:(34223);PubChem class - food;SuperNatural:(SN00392021 SN00390032);ZINC bio:(ZINC04353233 ZINC04353234 ZINC04353235 ZINC04353236 ZINC13425098 ZINC13425099);additional;MeSH:(94752 2723636 2724702);PubMed;NORMAN:(NS00043554);COCONUT:(CNP0230477);Natural Products:(UNPD103465 UNPD105963);PubChem:(79064 94752 99332 2723636 2724702 2729838 5746742 5326062 6432426 10500924 10739843 9821753 12160083 12160088 12160094 12160095 12160098 12160099 12236013 12236016 12236018 12236019 12236020 12236021 12236023 12236025 12236032 12236033 10862084 10883677 11632506 11741089 11773697 10293747 11811209 10340323 11361283 16726613 16069388 16095449 21581144 21581145 26470963 26470966 26470973 24802151 24802164 24802282 25767197 40775262 40484564 45039322 45047857 45048876 45050682 44629952 51000476 53306664 53487899 56836819 59002392 59036406 59036487 57598428 59169157 59919220 59949855 66625316 68037548 67417301 68104413 68195514 68199572 69955598 67963373 68366073 71010437 71026346 70801667 70911920 90106155 89184975 92336172 92336173 93532740 89888287 91533513 101234489 118021333 117782576 118797163 117937716 121321079 126481115 129711750 129842792 131705325 129877937 129882664 132120351 134849302 134864702 134974620 135178233);CHEBI:(63145);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	222093422	391.12435	75.79625	479_sirius_489	489
-796	1	1	1	1	0.6792068705744163	-89.62918289055155	0.9999999999999999	52.98709521675792	C20H21NO5	[M + H]+	RLWJIETUBNSFMD	InChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)	(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC3=C(C=C2)OCO3)OC	3.53120589	18159637;54273630	COCONUT:(CNP0254343);Natural Products:(UNPD28525);PubChem:(18159637 54273630);SuperNatural:(SN00309844);ZINC bio:(ZINC14688624)	3186690	356.14968	481.6276171875	4292_sirius_4448	4448
-797	1	1	3	3	0.678339621978435	-19.84015411262321	0.9999999999999999	56.78462049294732	C23H30O6	[M - H2O + H]+	FUFHSLKNBJRCDG	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3	Ligraminol A	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.4000001	57390105;56599264;76328343;102445803	COCONUT:(CNP0210192);Natural Products:(UNPD203978 UNPD64810 UNPD110788 UNPD213338);PubChem:(57390105 56599264 76328343 102445803);SuperNatural:(SN00246650 SN00374910);CHEBI:(69663 69670);MeSH:(56599264);PubMed	3178598	385.20151	470.53884765625	4139_sirius_4284	4284
-798	1	2	1	1	0.6782829082392263	-35.10777334760181	0.9999999999999999	98.54638556277526	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15934	612.3223046875	6667_sirius_7039	7039
-799	1	1	1	1	0.6780535824390794	-9.075269294185958	0.9999999999999999	99.74691370119108	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.1914	558.23	5612_sirius_5886	5886
-800	1	1	1	1	0.6759131453834307	-280.3353752576922	0.008040201005025126	23.978207475301502	C26H31NO7	[M + H]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	470.21773	546.6608081054687	5406_sirius_5652	5652
-801	1	1	1	1	0.6753395579796719	-94.16479660802108	0.9999999999999999	52.9572108312164	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13926	533.9112499999999	5157_sirius_5381	5381
-802	1	1	1	1	0.6752896176991271	-111.57794916366159	0.9999999999999999	92.57327802934928	C20H33NO2	[M + H]+	BSEHZAIYCIVZNE	InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,12-13,22H,2,5,8,11,14-19H2,1H3,(H,21,23)	Anandamide (18:4, n-3)	CCC=CCC=CCC=CCC=CCCCCC(=O)NCCO	4.30000019	5283448;44373351	PubChem:(5283448 44373351);PubMed;CHEBI:(137734)	98	320.25916	761.005	9507_sirius_10168	10168
-803	1	1	1	1	0.6740242036845037	-8.659844343636792	0.9999999999999999	133.66833366228616	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19116	732.7920051956178	9124_sirius_9748	9748
-804	1	1	1	1	0.673800369745581	-37.76850724027123	0.9999999999999999	91.16446478911678	C11H12N2O3	[M + H]+	LDCYZAJDBXYCGN	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)	Levothym	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N	0.296875924	144;199528;439280;450587;6971044;6971055;9837352;10878729;11127860;11770016;17908938;18728408;25243949;51035561;51035562;51035563;51038745;71749398;88162458;88162818;102059443;102425194;129673955;133688562	HMDB:(472);ZINC bio:(ZINC00895330 ZINC00895459);additional;HSDB:(56-69-9);MeSH:(144 439280);Plantcyc:(5-HYDROXY-TRYPTOPHAN);PubMed;NORMAN:(NS00002848);COCONUT:(CNP0403850);KNApSAcK:(1371);Natural Products:(UNPD60747);PubChem:(144 199528 439280 450587 6971044 6971055 9837352 10878729 11127860 11770016 17908938 18728408 25243949 51035561 51035562 51035563 51038745 71749398 88162458 88162818 102059443 102425194 129673955 133688562);YMDB Mine;CHEBI:(43186 28171 17780 58266);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C01017 C00643);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(5-HYDROXY-TRYPTOPHAN)	51660123006	221.09264	171.14253906250002	667_sirius_684	684
-805	1	1	1	1	0.6736175635248928	-34.38173174628372	0.9999999999999999	100.07235283604808	C19H25NO3	[M + H]+	MIWPBXQTBYPJEF	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2	piperettine	C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.79999995	11141599;85413392;89728367	COCONUT:(CNP0196041);HMDB:(30185);Natural Products:(UNPD69894);PubChem:(11141599 85413392 89728367);SuperNatural:(SN00036762);ZINC bio:(ZINC13838497);PubChem class - bio and metabolites;Training Set;PubMed	19980362	316.1913	587.1607989501954	6156_sirius_6489	6489
-806	1	3	1	7	0.6732575295809615	-195.9664803137552	0.07437185929648242	18.21395184948074	C14H10N4O5S	[M + H]+	USLOIFPDNUDIEG	InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)	null	C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N2C=CC3=C2C=C(C=N3)C(=O)N	1.0	25229537	COCONUT:(CNP0198765);PubChem:(25229537);PubMed;PubChem class - bio and metabolites	18874434	347.04557	517.4630078125	4820_sirius_5021	5021
-807	1	1	1	1	0.6731057817706235	-141.25349302782695	0.9999999999999999	60.29850394710419	C12H14N2O5	[M + H]+	NXVKHTBMQFFREL	InChI=1S/C12H14N2O5/c1-6(15)14-8(12(18)19)5-10(17)7-3-2-4-9(16)11(7)13/h2-4,8,16H,5,13H2,1H3,(H,14,15)(H,18,19)	N-Acetyl-3-OH-kynurenine	CC(=O)NC(CC(=O)C1=C(C(=CC=C1)O)N)C(=O)O	0.0	128871;54136162	MeSH:(128871);PubChem:(128871 54136162);PubMed	70	267.09799	73.77285236358642	413_sirius_422	422
-808	1	4	1	4	0.6726963990228161	-220.64780231525828	0.010552763819095479	44.7255645878281	C28H27N5O3	[M + H]+	XNXUJUXYVTYIGP	InChI=1S/C28H27N5O3/c1-34-26-11-22-21-10-24(33-28(30)23(21)15-32-25(22)12-27(26)35-2)18-9-20(14-31-13-18)36-16-19(29)8-17-6-4-3-5-7-17/h3-7,9-15,19H,8,16,29H2,1-2H3,(H2,30,33)	null	COC1=C(C=C2C(=C1)C3=CC(=NC(=C3C=N2)N)C4=CC(=CN=C4)OCC(CC5=CC=CC=C5)N)OC	3.5999999	44608012;44620952;72199890;72199891	PubChem:(44608012 44620952 72199890 72199891);PubMed;PubChem class - bio and metabolites	16777282	482.21806	543.3225	5339_sirius_5579	5579
-809	1	1	1	1	0.6723221132649568	-36.38185415346588	0.9999999999999999	77.18094711578769	C17H31NO	[M + H]+	VTWDGOQFLZYOQR	InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3	null	CCCCCCCCCC=CC(=O)N1CCCCC1	5.5999999	92136111;91715831	PubChem:(92136111 91715831);CHEBI:(87155)	34	266.2481	862.186875	10738_sirius_11505	11505
-810	1	1	1	1	0.6717647037746342	-100.49136304678821	0.9999999999999999	90.65201564510738	C20H29NO	[M + H]+	DFMHLXSFTOOAHU	InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3	null	CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1	5.47299957	""	COCONUT:(CNP0122859);Natural Products:(UNPD158453)	2129920	300.23277	808.5128204345704	10045_sirius_10758	10758
-811	1	1	1	1	0.6717164892977935	-82.04730941621118	0.9999999999999999	83.2021492677805	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.1392	566.5418339920044	5753_sirius_6038	6038
-812	1	1	1	5	0.671624489089574	-220.54406162078456	0.7346733668341708	39.90518557055609	C26H33N5O3	[M + H]+	VRQMAABPASPXMW	InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)	N-{5-[2-(3,5-Dimethoxyphenyl)-ethyl]-1H-pyrazol-3-yl}-4-(3,5-dimethylpiperazin-1-yl)-benzamide	CC1CN(CC(N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC	3.9000001	51039095;57430866;97114174;97114175;117072316;130413665	COCONUT:(CNP0019254);PubChem:(51039095 57430866 97114174 97114175 117072316 130413665);CHEBI:(63453);additional;PubChem class - bio and metabolites;MeSH:(51039095);PubChem class - safety and toxic;Training Set;PubMed;PubChem class - drug	120078438	464.26697	588.5024999999999	6208_sirius_6544	6544
-813	1	1	1	1	0.6712878450834292	-369.1355658393798	0.9999999999999999	67.4976794102547	C25H29NO3	[M + H]+	RDZKUDPALZMKLW	InChI=1S/C25H29NO3/c27-25-13-5-4-10-21(25)24(20-11-12-22-23(17-20)29-18-28-22)26(16-14-25)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,17,21,24,27H,4-5,10,13-16,18H2	1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-en-1-yl)octahydroisoquinolin-4a(2H)-ol	C1CCC2(CCN(C(C2C1)C3=CC4=C(C=C3)OCO4)CC=CC5=CC=CC=C5)O	4.69999981	1759786;1759787;3717661;7001511;6569768;11875419;11875420;71964090;124318092;127254211	COCONUT:(CNP0373157 CNP0379819);PubChem:(1759786 1759787 3717661 7001511 6569768 11875419 11875420 71964090 124318092 127254211);SuperNatural:(SN00071251);ZINC bio:(ZINC04064379)	3153922	392.22278	815.14375	10123_sirius_10843	10843
-814	1	1	1	1	0.6712043933181525	-153.29992261601907	0.9999999999999999	34.871088789461936	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12832	571.6686878967286	5830_sirius_6124	6124
-815	1	1	1	1	0.6701408146676288	-3.8844129790101745	0.9999999999999999	61.03151854843625	C26H28O16	[M + H]+	YNMFDPCLPIMRFD	InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2	Peltatoside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	-1.70000005	5315208;5484066;13887800;22524612;44584495;44119900;44259093;44259139;44259141;96327579;101630467;102316879;129354321;129354322;129448122;129448123;129448124;129448125	HMDB:(40488);SuperNatural:(SN00240055 SN00290388 SN00169064 SN00039942 SN00259803 SN00300559 SN00242594);ZINC bio:(ZINC67903526);additional;MeSH:(5484066);PubMed;NORMAN:(NS00051351);COCONUT:(CNP0279091);KNApSAcK:(5394);Natural Products:(UNPD21446 UNPD178338 UNPD12408 UNPD155928 UNPD14535 UNPD34416);PubChem:(5315208 5484066 13887800 22524612 44584495 44119900 44259093 44259139 44259141 96327579 101630467 102316879 129354321 129354322 129448122 129448123 129448124 129448125);CHEBI:(139468);PubChem class - bio and metabolites;Training Set	20766846	597.14614	280.40937499999995	1719_sirius_1763	1763
-816	1	1	1	1	0.6700421461927427	-29.645781947156408	0.9999999999999999	54.70373221354119	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25377	895.31	11131_sirius_11918	11918
-817	1	1	1	1	0.6698870766543095	-29.862141264760876	0.9999999999999999	96.02797930980731	C14H14N2O5	[M + H]+	OVEAWSPZRGBTSS	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)	N2-Malonyl-D-tryptophan	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O	0.689226747	440003;5199636;15160194;25201975	COCONUT:(CNP0292306);HMDB:(39500);KNApSAcK:(118);Natural Products:(UNPD85604);PubChem:(440003 5199636 15160194 25201975);CHEBI:(15874 142268 57549);ZINC bio:(ZINC14824069);PubChem class - bio and metabolites;KEGG:(C03414);Training Set;Biocyc:(HYDROXY-ETC-METHYLPYRIMIDINIUM CPD-19641 N2-MALONYL-D-TRYPTOPHAN)	18934074	291.098	323.0189976978302	2380_sirius_2450	2450
-818	1	1	1	1	0.6696390006352909	-113.03440982832014	0.9999999999999999	55.55214778193539	C16H17NO3	[M - H2O + H]+	NICURWGAEFHESQ	InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)	(-)-tembamide	COC1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O	2.0	177583;6482976;10084553	COCONUT:(CNP0220698);HMDB:(30639);Natural Products:(UNPD41548 UNPD86319);PubChem:(177583 6482976 10084553);SuperNatural:(SN00272608 SN00300837);ZINC bio:(ZINC01704714 ZINC06018386);PubChem class - bio and metabolites;PubMed	19963978	254.11772	434.33197509765625	3649_sirius_3766	3766
-819	1	1	1	1	0.6692635243968991	-373.7138960643227	0.9999999999999999	68.60956199587268	C29H44N2O3	[M + H]+	AYGVFFVZOSXORJ	InChI=1S/C29H44N2O3/c1-24(2)7-5-8-25(3)9-6-10-26(4)13-19-32-20-18-30-14-16-31(17-15-30)22-27-11-12-28-29(21-27)34-23-33-28/h7,9,11-13,21H,5-6,8,10,14-20,22-23H2,1-4H3	4-(2-(Farnesyloxy)ethyl)-1-(3,4-methylenedioxybenzyl)piperazine	CC(=CCCC(=CCCC(=CCOCCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C)C)C	6.4000001	3051283;6446874	PubChem:(3051283 6446874);PubChem class - safety and toxic	67108866	469.34259	945.615	11936_sirius_12814	12814
-820	1	1	1	1	0.6690264950262399	-1.355941373449798	0.9999999999999999	51.311524249645785	C15H12O5	[M + H]+	FTVWIRXFELQLPI	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2	Asahina	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	2.4000001	932;667495;439246;25244584;76973414;76973919	HMDB:(2670 128074);PubChem class - food;SuperNatural:(SN00001178 SN00000153);ZINC bio:(ZINC00001785 ZINC00156701);additional;MeSH:(932 439246 667495);Plantcyc:(CPD-14042 NARINGENIN-CMPD);PubMed;NORMAN:(NS00003069);COCONUT:(CNP0081568 CNP0218028);KNApSAcK:(29518);Natural Products:(UNPD28329 UNPD49364);PubChem:(932 667495 439246 25244584 76973414 76973919);CHEBI:(50201 58292 50202 17846);PubChem class - bio and metabolites;KEGG:(C00509);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(NARINGENIN-CMPD CPD-14042)	255781246	273.07629	450.33000000000004	3890_sirius_4017	4017
-821	1	1	1	1	0.6687602495302181	-180.6203230741879	0.9999999999999999	31.661723919231584	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.27968	712.089375	8729_sirius_9311	9311
-822	1	1	1	1	0.6686987118096924	-108.85041402811532	0.9999999999999999	101.88630137274808	C14H14O3	[M + H]+	MAUYXMGQVSFHJC	InChI=1S/C14H14O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-8H,9H2,1-2H3	1-(1,3-Benzodioxol-5-yl)-5-methyl-1,4-hexadien-3-one	CC(=CC(=O)C=CC1=CC2=C(C=C1)OCO2)C	3.26058388	6446308	PubChem:(6446308);PubChem class - safety and toxic	67108866	231.10204	648.48375	7454_sirius_7903	7903
-823	1	1	1	1	0.6675311291861726	-61.60791466338977	0.9999999999999999	68.0150710733171	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14434	622.0112841796874	6859_sirius_7251	7251
-824	1	1	2	2	0.6672313940067124	-8.272131664083101	0.9999999999999999	119.9473712141567	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.1915	370.13	3004_sirius_3092	3092
-825	1	1	1	1	0.6667972462197891	-34.94750705370786	0.9999999999999999	35.08701481273115	C15H17N	[M + H]+	HKQBGDOVZRQTMC	InChI=1S/C15H17N/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14/h3-12,16H,1-2H3	Cumidine, N-phenyl-	CC(C)C1=CC=C(C=C1)NC2=CC=CC=C2	4.5999999	21861	PubChem:(21861);NORMAN:(NS00046782)	262146	212.14377	803.4238540640895	9979_sirius_10686	10686
-826	1	1	1	1	0.6648244930443072	-88.43252914629342	0.9999999999999999	72.40553920530897	C17H25N	[M + H]+	LNNCEICYEONULV	InChI=1S/C17H25N/c1-3-5-6-9-14-10-7-11-17-16(14)13-12-15(18-17)8-4-2/h1,4-6,14-18H,2,7-13H2	Decahydroquinoline 243a	C=CCC1CCC2C(CCCC2N1)CC=CC#C	4.30000019	5375665;21672182;21681206;21681207;21762084;21762085;91733211	COCONUT:(CNP0222280);Natural Products:(UNPD3985 UNPD307 UNPD89431);PubChem:(5375665 21672182 21681206 21681207 21762084 21762085 91733211)	2129922	244.20627	462.65253662109376	4042_sirius_4181	4181
-827	1	1	1	1	0.66453504620484	-16.796470635968003	0.9999999999999999	97.4102252129382	C22H26O8	[M + H3N + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	436.19707	439.14664062500003	3747_sirius_3867	3867
-828	1	1	1	1	0.6644472317129723	-130.94999773972782	0.9999999999999999	49.80783342626484	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13925	599.0875000000001	6351_sirius_6695	6695
-829	1	1	1	3	0.6643126730307354	-133.18832401764695	0.7195979899497488	47.95124575738818	C12H14N2O3S	[M + H]+	MVBIQOGEPGBVFH	InChI=1S/C12H14N2O3S/c1-4-14(5-2)18(16,17)12-8-6-11(7-9-12)13-10(3)15/h4-9H,1-2H2,3H3,(H,13,15)	4''-Divinylsulfamoyl-acetanilide	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C=C)C=C	1.74789882	56270	PubChem:(56270);PubChem class - safety and toxic	67108866	267.0801	202.1084375	873_sirius_898	898
-830	1	1	1	1	0.6638949535454811	-46.17261917311155	0.9999999999999999	116.4784204749032	C18H23NO3	[M + H]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	302.17551	638.1524999999999	7237_sirius_7670	7670
-831	1	1	3	3	0.6629820625736615	-49.98898702662436	0.9999999999999999	68.98910572130758	C17H21NO5	[M - H2O + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	302.13947	392.5065625	3246_sirius_3344	3344
-832	1	1	1	1	0.6624894307481681	-97.76186429013642	0.9999999999999999	54.468150600276154	C15H15NO4	[M + H]+	VGIFBSQQOUBLSS	InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20)	N-protocatechuoyltyramine	C1=CC(=CC=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O	1.96909654	44521377	COCONUT:(CNP0259662);Natural Products:(UNPD10545);PubChem:(44521377);SuperNatural:(SN00161107);MeSH:(44521377);PubMed	3178566	274.10779	268.04830078125	1564_sirius_1604	1604
-833	1	1	1	1	0.6619308844198715	-90.68023957606707	0.9999999999999999	61.653078486657975	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.1392	559.6019816835947	5620_sirius_5895	5895
-834	1	1	2	2	0.6611541927443547	-27.11582829639261	0.9999999999999999	85.72496377061265	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13349	524.0550000000001	4930_sirius_5138	5138
-835	1	1	1	1	0.6610077721940998	-29.080595902326447	0.9999999999999999	78.23799431963167	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26407	838.36	10403_sirius_11145	11145
-836	1	1	1	1	0.6602080676797303	-70.93117803905847	0.9999999999999999	162.72113855678896	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29511	907.7117336511612	11339_sirius_12151	12151
-837	1	1	1	1	0.6600244494456626	-226.959497402862	0.0	44.89024654796958	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22739	602.6181024932862	6417_sirius_6766	6766
-838	1	1	1	1	0.6599853283711747	-43.708328912326095	0.9999999999999999	112.46582929662566	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30563	907.4135879516601	11322_sirius_12133	12133
-839	1	1	1	1	0.6599022263975208	-93.5812642393579	0.9999999999999999	120.27675631244517	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24836	861.73875	10720_sirius_11486	11486
-840	1	1	1	1	0.6594381831282917	-58.567721060433065	0.9999999999999999	149.31216549733654	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18615	783.0179687499999	9781_sirius_10471	10471
-841	1	1	1	1	0.6588376735854099	-171.59237197622107	0.9999999999999999	102.66632631653992	C22H31NO	[M + H]+	UZBWCKBPXRODJT	InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)	null	CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.19999981	118707905	COCONUT:(CNP0120904);Natural Products:(UNPD29332 UNPD33008);PubChem:(118707905);PubMed	2129986	326.24814	863.8312304687499	10764_sirius_11533	11533
-842	1	1	1	1	0.658580909098674	-26.530757182160837	0.9999999999999999	105.68624902643694	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17507	666.8149985204054	7735_sirius_8203	8203
-843	1	1	2	2	0.6581702339951225	-135.29179677849976	0.9999999999999999	70.17548410952477	C15H21NO6	[M - H2O + H]+	QTUHHHIOMGXNRY	InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)	Oprea1_617396	CC(C)C(C(=O)O)NC(=O)C1=CC(=C(C(=C1)OC)OC)OC	2.0999999	697508;697509;4108464;2787708;6922828;6922829	COCONUT:(CNP0210743 CNP0349298);PubChem:(697508 697509 4108464 2787708 6922828 6922829);SuperNatural:(SN00042922 SN00042921);ZINC bio:(ZINC00073946 ZINC00073948);Training Set;PubMed	3170370	294.13409	474.09000000000003	4196_sirius_4345	4345
-844	1	1	1	1	0.6578252566548792	-29.93297220212192	0.9999999999999999	182.00927691519763	C23H30O6	[M + H]+	FUFHSLKNBJRCDG	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3	Ligraminol A	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.4000001	57390105;56599264;76328343;102445803	COCONUT:(CNP0210192);Natural Products:(UNPD203978 UNPD64810 UNPD110788 UNPD213338);PubChem:(57390105 56599264 76328343 102445803);SuperNatural:(SN00246650 SN00374910);CHEBI:(69663 69670);MeSH:(56599264);PubMed	3178598	403.21189	664.51	7682_sirius_8146	8146
-845	1	1	1	1	0.6577738700184137	-198.19138708240004	0.9999999999999999	63.19375404417623	C17H19NO3	[M + H]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	286.1444	519.6025	4853_sirius_5057	5057
-846	1	1	1	1	0.6567639992669876	-83.48066038860848	0.9999999999999999	134.98676369934896	C18H27NO	[M + H]+	NJYJQJLVTPRPFK	InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-5,8-9,13-14,16-17H2,1H3	null	CCCCCC#CCCC=CC=CC(=O)N1CCCC1	4.97160673	""	COCONUT:(CNP0223068);Natural Products:(UNPD22953)	2129920	274.21708	808.5974940783904	10038_sirius_10751	10751
-847	1	1	2	2	0.6560655621584205	-150.72365255451027	0.9999999999999999	68.2619403216176	C14H19NO5	[M - H2O + H]+	ASJISPPWLSJQIS	InChI=1S/C14H19NO5/c1-18-11-8-10(4-5-13(17)15-6-7-16)9-12(19-2)14(11)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,15,17)	N-(2-Hydroxyethyl)-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCO	0.899999976	35427;6434082	PubChem:(35427 6434082);PubChem class - safety and toxic	67108866	264.12342	481.39875	4288_sirius_4444	4444
-848	1	1	1	1	0.6556655072121162	-89.51197906069156	0.9999999999999999	61.635923577511605	C10H11NO5	[M + H]+	SAEFXOJAEDXDBM	InChI=1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)	(2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic Acid	C1=CC=C(C(=C1)C(=O)NC(CO)C(=O)O)O	0.300000012	11368103;16770858;26205277	COCONUT:(CNP0086267 CNP0347502);PubChem:(11368103 16770858 26205277);SuperNatural:(SN00037033);ZINC bio:(ZINC14696227 ZINC14696228);additional;Training Set	3694594	226.07153	100.48132736606073	563_sirius_575	575
-849	1	1	1	1	0.6555728349386732	-60.16989741432761	0.9999999999999999	32.00085287329234	C11H14N2O3	[M + H]+	YAYQQGFBTYYMMH	InChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)	D-4-Acetamidophe	CC(=O)NC1=CC=C(C=C1)CC(C(=O)O)N	0.164308339	571488;20640316;40418703;56971797	COCONUT:(CNP0148054);Natural Products:(UNPD53427);PubChem:(571488 20640316 40418703 56971797);SuperNatural:(SN00257168);PubMed	3178562	223.10836	75.79500000000002	465_sirius_475	475
-850	1	1	1	1	0.6552995986053032	-14.629758238960365	0.9999999999999999	61.01513320331206	C9H11ClN4	[M + H]+	UEQZFAGVRGWPDK	InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)	desnitroimidacloprid	C1CN(C(=N1)N)CC2=CN=C(C=C2)Cl	0.200000003	10130527;10488762;44450229;138396226	NORMAN:(NS00000493);PubChem:(10130527 10488762 44450229 138396226);additional;PubChem class - bio and metabolites;MeSH:(10130527);Training Set;PubMed	17580102	211.07503	199.62651046752927	858_sirius_883	883
-851	1	1	1	1	0.6548381661435823	-204.04842781857025	0.9999999999999999	143.12394876856297	C22H33NO2	[M + H]+	MEPKCGBXYVZXCP	InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h10-17,24H,2-9,18-19H2,1H3,(H,23,25)	null	CCCCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	6.80000019	129637577	COCONUT:(CNP0259873);Natural Products:(UNPD172021);PubChem:(129637577)	2129922	344.25858	833.9791015625	10331_sirius_11067	11067
-852	1	3	1	7	0.6547354607336785	-350.9602662864098	0.05025125628140704	45.38467029209671	C36H41NO5	[M + Na]+	GULXPKQSOFISAH	InChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(41-32(39)22-11-7-5-8-12-22)36-27(34)17-25(30(36)37)35-19-24(26(38)18-28(35)36)21(2)31(35)42-33(40)23-13-9-6-10-14-23/h5-14,24-31,38H,2,4,15-20H2,1,3H3	11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-7,16-diyl dibenzoate (non-preferred name)	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C7=CC=CC=C7)O)OC(=O)C8=CC=CC=C8)C	5.69999981	3752227;16401377;71753185;98137200;98137201;124511550;124524856;135639019	COCONUT:(CNP0209907 CNP0383242);PubChem:(3752227 16401377 71753185 98137200 98137201 124511550 124524856 135639019);SuperNatural:(SN00116538)	3145730	590.28688	646.08	7404_sirius_7852	7852
-853	1	1	1	1	0.6535482102160424	-61.6270646874325	0.9999999999999999	98.76837520838535	C15H19NO3	[M + H]+	OLVLMDVPMCIBQW	InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3	3'',4''-Methylenedioxy-|A-pyrrolidinobutiophenone	CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	2.9000001	71750319;71300672;95549474;95549475	NORMAN:(NS00015444);Training Set;PubChem:(71750319 71300672 95549474 95549475);additional	802818	262.14388	488.615	4390_sirius_4555	4555
-854	1	1	1	1	0.6534215932755888	-13.083280903340484	0.9999999999999999	97.89678730744738	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19127	563.7575	5714_sirius_5994	5994
-855	1	1	2	2	0.6531487734931558	-108.41641195166298	0.9999999999999999	55.65599875435089	C13H11NO4	[M + H3N + H]+	LZGGUFLRKIMBDQ	InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2	Heat Shock Protein Inhibitor I	C1CN(C(=O)C1=CC2=CC3=C(C=C2)OCO3)C=O	1.5	9859662;24906297;46195007	COCONUT;PubChem:(9859662 24906297 46195007);additional;MeSH:(9859662 46195007);Training Set;PubMed	2637894	263.103	329.14812499999994	2476_sirius_2549	2549
-856	1	1	1	1	0.6530939661768355	-82.60414739191135	0.9999999999999999	166.50729669574022	C20H37NO3	[M + H]+	HPFXACZRFJDURI	InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)	Elmiric acid	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	6.5999999	102290;6366615;6436908;122391265	NORMAN:(NS00045512);COCONUT:(CNP0154928);HMDB:(13631);PubChem:(102290 6366615 6436908 122391265);CHEBI:(133992 73723);additional;MeSH:(6436908);Training Set;PubMed;Biocyc:(CPD-22243)	2902126	340.28498	601.8861942672729	6416_sirius_6765	6765
-857	1	1	1	1	0.6524519519892339	-39.17964614642128	0.9999999999999999	67.91903967920653	C24H32O7	[M + H3N + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	450.24904	638.38625	7242_sirius_7675	7675
-858	1	1	1	1	0.6521476609444201	-220.10512619738248	0.9999999999999999	80.73605420920718	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.26493	620.3890234375001	6822_sirius_7212	7212
-859	1	1	1	1	0.6516331882867341	-37.55202568659375	0.9999999999999999	35.46054617014986	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.2285	574.9537499999999	5909_sirius_6212	6212
-860	1	1	1	1	0.6512550255913235	-263.60354228952065	0.9999999999999999	80.61981749303598	C19H25NO4	[M + H]+	WZUKZWWUKUZCLB	InChI=1S/C19H25NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16,19,21H,1-3,6-9,12-13H2	2-Piperonyliden-6-morpholinomethyl-cyclohexanol	C1CC(C(C(=CC2=CC3=C(C=C2)OCO3)C1)O)CN4CCOCC4	2.0	3053411;6447002;20384260	PubChem:(3053411 6447002 20384260);PubChem class - safety and toxic	67108866	332.18646	587.913805603981	6181_sirius_6516	6516
-861	1	1	1	3	0.6505441473989625	-83.44443517451282	0.6472361809045226	19.486097896396224	C20H15N3O3	[M - H2O + Na]+	JXKKWYPQTJBSEX	InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26)	Oprea1_105156	CC1=C2C(=CC(=N1)C(=O)NC3=CC=CC=C3C(=O)O)C4=CC=CC=C4N2	4.0	5409746;6947483	PubChem:(5409746 6947483);COCONUT:(CNP0010062)	2097154	350.08872	442.78999999999996	3820_sirius_3945	3945
-862	1	1	1	1	0.6503620428961613	-77.57184147099666	0.9999999999999999	57.396321030527844	C21H30O10	[M + H3N + H]+	NDFUYJPVVCJYNZ	InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25)	null	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)O	-1.20000005	45783222;51694551;51694553;51694555;51694557	COCONUT:(CNP0061159 CNP0188099);Natural Products:(UNPD214681 UNPD11716 UNPD142903);PubChem:(45783222 51694551 51694553 51694555 51694557);SuperNatural:(SN00034465 SN00034466 SN00034464 SN00034463 SN00284835 SN00330814);ZINC bio:(ZINC35465974 ZINC35465976 ZINC35465978 ZINC35465980);additional;Training Set	3727362	460.21823	260.032314453125	1440_sirius_1478	1478
-863	1	1	1	1	0.6500500049540193	-83.20308137669943	0.9999999999999999	106.74670336550273	C14H23NO	[M + H]+	BFZBGTMIBOQWBA	InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3	Sarmentine	CCCCCC=CC=CC(=O)N1CCCC1	3.70000005	157276;6440616;46935132;71752156	COCONUT:(CNP0194124);HMDB:(38840);KNApSAcK:(31306);Natural Products:(UNPD12770);PubChem:(157276 6440616 46935132 71752156);SuperNatural:(SN00261411);CHEBI:(70092);PubChem class - bio and metabolites;MeSH:(6440616);PubMed	19955838	222.18579	681.1674062368562	8133_sirius_8653	8653
-864	1	1	1	1	0.6496351554920723	-7.095405215721267	0.9999999999999999	136.89332425694624	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32664	1032.0178125	13044_sirius_14067	14067
-865	1	1	1	1	0.6496231827125736	-1.6096235939416192	0.9999999999999999	52.45070506180219	C15H12O5	[M + H]+	FTVWIRXFELQLPI	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2	Asahina	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	2.4000001	932;667495;439246;25244584;76973414;76973919	HMDB:(2670 128074);PubChem class - food;SuperNatural:(SN00001178 SN00000153);ZINC bio:(ZINC00001785 ZINC00156701);additional;MeSH:(932 439246 667495);Plantcyc:(CPD-14042 NARINGENIN-CMPD);PubMed;NORMAN:(NS00003069);COCONUT:(CNP0081568 CNP0218028);KNApSAcK:(29518);Natural Products:(UNPD28329 UNPD49364);PubChem:(932 667495 439246 25244584 76973414 76973919);CHEBI:(50201 58292 50202 17846);PubChem class - bio and metabolites;KEGG:(C00509);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(NARINGENIN-CMPD CPD-14042)	255781246	273.07622	456.73859375	3991_sirius_4126	4126
-866	1	1	1	1	0.6483453019061323	-79.33501637029337	0.9999999999999999	134.8799192238841	C17H19NO4	[M + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	302.13922	580.8924754856492	6047_sirius_6373	6373
-867	1	1	1	1	0.6482688357991183	-330.8912243528633	0.9999999999999999	63.52911831049914	C25H39NO4	[M + H]+	SKQHGVYVWIKEKJ	InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h7-8,16-19,23,27H,2-6,9-15,20H2,1H3,(H,26,28)(H,29,30)	(2R)-2-(hexadec-9-enoylamino)-3-(4-hydroxyphenyl)propanoic acid	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.19999981	6709932;6710147;10740698	COCONUT:(CNP0129916);Natural Products:(UNPD20765);PubChem:(6709932 6710147 10740698);SuperNatural:(SN00389939)	3178498	418.29551	864.81595703125	10769_sirius_11539	11539
-868	1	1	1	1	0.64781365982394	-195.97883297482204	0.9999999999999999	39.080341201445144	C20H29NO8	[M - H2O + Na]+	VNRFTNKWISCOMJ	InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)	rac N,N-Didesmethyl-O-desmethyl Venlafaxine Glucuronide	C1CCC(CC1)(C(CN)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O	-1.70000005	51035313;74603063;71316024;96360934;96360935	COCONUT:(CNP0347284);HMDB:(61172);PubChem:(51035313 74603063 71316024 96360934 96360935);additional;PubChem class - bio and metabolites;Training Set	19415050	416.16889	370.77875	3012_sirius_3100	3100
-869	1	1	1	1	0.6474525185760849	-48.93275097591419	0.9999999999999999	106.5981552066108	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.1911	675.6813671875	8014_sirius_8521	8521
-870	1	1	1	1	0.6474161916588301	-180.1254280444137	0.0	107.8955199087728	C23H29NO2	[M + H]+	QZUPQRHYHMMHGC	InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3	null	CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)CC4=CC(=CC=C4)OC	4.9000001	137349702	PubChem:(137349702);PubChem class - bio and metabolites	16777218	352.2277	479.299375	4251_sirius_4405	4405
-871	1	1	2	2	0.6467684012598329	-13.631934626925343	0.9999999999999999	110.99101737497256	C11H14O5	[M + H]+	WKUVKFZZCHINKG	InChI=1S/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3	Ethyl syringate	CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC	1.71220243	19845	COCONUT:(CNP0347614);PubChem:(19845);additional;PubChem class - safety and toxic;Training Set;PubMed	69746754	227.09203	231.3017887505481	1123_sirius_1153	1153
-872	1	1	1	1	0.6463110835083201	-54.97916272122242	0.9999999999999999	84.0079780948361	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12269	746.746875	9306_sirius_9947	9947
-873	1	1	1	1	0.6462224926286555	-70.81539566094004	0.9999999999999999	85.43639779249301	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30574	857.76875	10665_sirius_11425	11425
-874	1	6	1	1	0.6456031259446553	-204.883805214864	0.9999999999999999	45.09264984714343	C38H46N2O6	[M + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	627.34367	750.57421875	9392_sirius_10043	10043
-875	1	1	1	1	0.6451817779848714	-62.926114266166614	0.9999999999999999	52.74837848820213	C16H17NO5	[M + H]+	JJKQRSNEGCOSOC	InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3	1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O	1.70000005	15463390;73195532	COCONUT:(CNP0223539);KNApSAcK:(36572);Natural Products:(UNPD181038);PubChem:(15463390 73195532);SuperNatural:(SN00292041);KEGG Mine	8593113106	304.11851	512.1291015625	4739_sirius_4932	4932
-876	1	1	1	2	0.6451132577941718	-127.20895561444796	0.9884422110552766	85.07409100972285	C19H25NO3	[M + K]+	YGEPXHUKZDDRBW	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	4.0999999	12985527	COCONUT:(CNP0143668);Natural Products:(UNPD49472);PubChem:(12985527);SuperNatural:(SN00289686)	3178498	354.14702	711.9006640625	8711_sirius_9292	9292
-877	1	2	1	2	0.6446872433582093	-190.7943549729772	0.9095477386934674	43.95437438064375	C24H34O9	[M + H]+	QYTKAFJQFSCQPU	InChI=1S/C24H34O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,16-20,27,29-30H,7-8H2,1-6H3	null	CC1C(=O)OC2C1(C(C3C(C=CC(C3(C)O)O)(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)O	0.699999988	21775102	COCONUT:(CNP0146024);Natural Products:(UNPD185582);PubChem:(21775102);SuperNatural:(SN00277893);KEGG Mine	8593113090	467.22836	502.82210937499997	4581_sirius_4761	4761
-878	1	1	1	1	0.6446452461188522	-2.917755803889215	0.9999999999999999	34.44496913690614	C27H30O16	[M + Na]+	IKGXIBQEEMLURG	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3	Melin-d3	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	-1.29999995	7067273;7067274;7067275;7067276;5280805;5293655;6321399;6604602;6728944;12315121;12315122;10100271;10232597;10371536;11968903;16758145;21550599;20849254;16407528;24180166;24832108;44587841;44259100;44259148;45933936;44429733;44460559;46936193;54579866;50986614;57489098;57494294;60093721;58527700;57867327;58991966;59873244;66803268;66805180;71752145;69496070;69496071;73897332;86574912;90058539;90064062;89150036;89150065;89570341;89627212;92402723;92402724;92402725;92402726;89809141;98072905;98072907;98072909;97043844;123134031;125121050;125121051;125121052;125121053;125462931;125462934;125462935;125462936;124130978;125528541;125528542;125528543;124221768;124290676;124290677;124290678;124290679;129009988;130253346;129360085;134694970;134877801;139026081;138644964	HMDB:(3249);PubChem class - food;SuperNatural:(SN00303079 SN00042226 SN00390340 SN00329607 SN00333224 SN00177587 SN00288938 SN00272893 SN00367806 SN00275274 SN00393458 SN00401829 SN00177475 SN00163865 SN00178076 SN00380791 SN00177813 SN00159770 SN00177589 SN00177561 SN00177913 SN00036227 SN00156894 SN00306220 SN00251595);ZINC bio:(ZINC03947427 ZINC03947428 ZINC03947429 ZINC03947430 ZINC04096846 ZINC77256922);additional;MeSH:(5280805);Plantcyc:(RUTIN);PubMed;NORMAN:(NS00005273);COCONUT:(CNP0268715 CNP0394554);KNApSAcK:(5401);Natural Products:(UNPD62274 UNPD23498 UNPD69432 UNPD38544 UNPD18161 UNPD70943 UNPD12769 UNPD187222 UNPD106784 UNPD150726 UNPD180317 UNPD4945 UNPD163916 UNPD39621 UNPD44364 UNPD161654 UNPD22133 UNPD211364 UNPD173943 UNPD35396 UNPD181213 UNPD112470 UNPD77334);PubChem:(7067273 7067274 7067275 7067276 5280805 5293655 6321399 6604602 6728944 12315121 12315122 10100271 10232597 10371536 11968903 16758145 21550599 20849254 16407528 24180166 24832108 44587841 44259100 44259148 45933936 44429733 44460559 46936193 54579866 50986614 57489098 57494294 60093721 58527700 57867327 58991966 59873244 66803268 66805180 71752145 69496070 69496071 73897332 86574912 90058539 90064062 89150036 89150065 89570341 89627212 92402723 92402724 92402725 92402726 89809141 98072905 98072907 98072909 97043844 123134031 125121050 125121051 125121052 125121053 125462931 125462934 125462935 125462936 124130978 125528541 125528542 125528543 124221768 124290676 124290677 124290678 124290679 129009988 130253346 129360085 134694970 134877801 139026081 138644964);CHEBI:(91643 28527);PubChem class - bio and metabolites;KEGG:(C05625);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(RUTIN)	255781246	633.14312	293.585	1931_sirius_1981	1981
-879	1	1	1	1	0.6442425236748867	-17.835899250641898	0.9999999999999999	113.48515664249538	C16H26O8	[M + H3N + H]+	QZIOPOIUZGGXKI	InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate	CC(=CCO)CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	-0.200000003	14635445	COCONUT:(CNP0277214);Natural Products:(UNPD132224 UNPD165048);PubChem:(14635445);SuperNatural:(SN00029383 SN00234976);ZINC bio:(ZINC31162994);additional;Training Set	3727362	364.19685	294.58375	1949_sirius_2001	2001
-880	1	1	1	1	0.6437177825529472	-34.978096226311074	0.9999999999999999	75.34815866365847	C19H25NO3	[M + H]+	MIWPBXQTBYPJEF	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2	piperettine	C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.79999995	11141599;85413392;89728367	COCONUT:(CNP0196041);HMDB:(30185);Natural Products:(UNPD69894);PubChem:(11141599 85413392 89728367);SuperNatural:(SN00036762);ZINC bio:(ZINC13838497);PubChem class - bio and metabolites;Training Set;PubMed	19980362	316.19146	577.4396875	5967_sirius_6278	6278
-881	1	1	1	1	0.643306690482515	-149.5903033087258	0.9999999999999999	59.4788661078553	C15H15NO3	[M + H]+	IKQQXQLLOSZQOS	InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2	null	C1CC=CN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.83684707	""	COCONUT:(CNP0310097)	2097152	258.11258	562.6011950874329	5690_sirius_5968	5968
-882	1	1	1	1	0.6428915808936906	-8.452078784981074	0.0	39.17782636342848	C9H10ClN5O2	[M + H]+	YWTYJOPNNQFBPC	InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)	Confidor	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	0.800000012	86418;11586930;16212231;44629618;86287518;135527764;135541675;137183220;135446127;138396114	HMDB:(40292);ZINC bio:(ZINC04474604);additional;HSDB:(138261-41-3);MeSH:(86287518);PubMed;NORMAN:(NS00000361);COCONUT:(CNP0311643);PubChem:(86418 11586930 16212231 44629618 86287518 135527764 135541675 137183220 135446127 138396114);CHEBI:(39169 5870 39168);PubChem class - bio and metabolites;KEGG:(C11110);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	256.05999	340.9486380004883	2634_sirius_2713	2713
-883	1	1	1	1	0.6428081947131253	-64.65231919580698	0.9999999999999999	60.62575592908695	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30565	935.0009690856933	11781_sirius_12641	12641
-884	1	1	1	1	0.6427347148658025	-45.76238037573007	0.9999999999999999	68.65162399348469	C15H19NO3	[M + H]+	OLVLMDVPMCIBQW	InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3	3'',4''-Methylenedioxy-|A-pyrrolidinobutiophenone	CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	2.9000001	71750319;71300672;95549474;95549475	NORMAN:(NS00015444);Training Set;PubChem:(71750319 71300672 95549474 95549475);additional	802818	262.1438	477.6323469804926	4242_sirius_4394	4394
-885	1	1	1	1	0.6423087414571934	-95.55966211107008	0.9999999999999999	88.36649454599063	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.20709	738.3454787014917	9214_sirius_9845	9845
-886	1	1	1	1	0.6421317327789359	-215.35085465700067	0.9999999999999999	44.063789335849975	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24869	834.112409677799	10344_sirius_11082	11082
-887	1	1	1	1	0.6420153630068325	-126.34071522508546	0.9999999999999999	42.40698169969467	C19H21NO3	[M + H]+	FQXXSQDCDRQNQE	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3	Thebain	CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC	2.20000005	8270;932843;932845;408120;3690101;5566311;5321926;5324289;5390100;5421844;5421845;6566025;11001436;11278358;11865354;16408434;24795619;44658586;53813840;58665286;68336472;71752499;71752500;91104254;126538458;131705782;131706816;133687239	HMDB:(29378);SuperNatural:(SN00035320 SN00322878);ZINC bio:(ZINC00403600 ZINC00525470 ZINC03638253 ZINC66407652);additional;MeSH:(5324289);Plantcyc:(CPD-7710);PubMed;NORMAN:(NS00005833);COCONUT:(CNP0182162);KNApSAcK:(1924);Natural Products:(UNPD3244 UNPD119994);PubChem:(8270 932843 932845 408120 3690101 5566311 5321926 5324289 5390100 5421844 5421845 6566025 11001436 11278358 11865354 16408434 24795619 44658586 53813840 58665286 68336472 71752499 71752500 91104254 126538458 131705782 131706816 133687239);CHEBI:(59953 9519);PubChem class - bio and metabolites;KEGG:(C06173);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7710)	121563518	312.1599	311.23840576171875	2231_sirius_2289	2289
-888	1	1	1	1	0.6420029664008211	-258.64815268135436	0.9999999999999999	21.25302382598034	C28H33NO5	[M + Na]+	NJVXKYPNVIGPSH	InChI=1S/C28H33NO5/c1-6-17-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)28(2,3)4)29(16-7-18-33-5)27(32)26(23)31/h6,8-15,24,30H,1,7,16-18H2,2-5H3	4-[4-(allyloxy)benzoyl]-5-(4-tert-butylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one	CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC=C)O)C(=O)C(=O)N2CCCOC	5.5	3856627;5940807;9542297;9542298	PubChem:(3856627 5940807 9542297 9542298);PubChem class - safety and toxic	67108866	486.22584	857.6287500000001	10658_sirius_11418	11418
-889	1	1	1	1	0.6415238425875859	-42.251590102032445	0.9999999999999999	149.62171993235793	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19129	689.7552584278584	8276_sirius_8819	8819
-890	1	1	1	1	0.641362900652775	-18.44067180275955	0.9999999999999999	160.90722076373982	C27H46O9	[M + H]+	HUSISCNTLUEZCN	InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	3.29999995	11497202;44715454;51692835;51692836;51692837;51692838;67458951;90805430;91203997;101518159;101562099;102302645;124899775;124899776;124899777;124899778;139291884	COCONUT:(CNP0176099);Natural Products:(UNPD123361 UNPD137650);PubChem:(11497202 44715454 51692835 51692836 51692837 51692838 67458951 90805430 91203997 101518159 101562099 102302645 124899775 124899776 124899777 124899778 139291884);SuperNatural:(SN00037435 SN00032617 SN00037432 SN00037433 SN00032616 SN00037434 SN00032615 SN00277675 SN00032614 SN00262736);CHEBI:(139416);ZINC bio:(ZINC31155081 ZINC31155085 ZINC31155090 ZINC31155095 ZINC35454647 ZINC35454651 ZINC35454655 ZINC35454658);additional;Training Set;PubMed;KEGG Mine	8593662050	515.32199	728.7151562500001	9048_sirius_9664	9664
-891	1	1	1	1	0.6412923193332091	-71.0502414683988	0.9999999999999999	73.30417859488863	C24H33NO3	[M + H]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	384.25389	847.14232421875	10523_sirius_11267	11267
-892	1	1	1	1	0.6410200078606887	-89.90312532823152	0.9999999999999999	70.332461062469	C17H25N	[M + H]+	LNNCEICYEONULV	InChI=1S/C17H25N/c1-3-5-6-9-14-10-7-11-17-16(14)13-12-15(18-17)8-4-2/h1,4-6,14-18H,2,7-13H2	Decahydroquinoline 243a	C=CCC1CCC2C(CCCC2N1)CC=CC#C	4.30000019	5375665;21672182;21681206;21681207;21762084;21762085;91733211	COCONUT:(CNP0222280);Natural Products:(UNPD3985 UNPD307 UNPD89431);PubChem:(5375665 21672182 21681206 21681207 21762084 21762085 91733211)	2129922	244.2064	452.4365625	3926_sirius_4059	4059
-893	1	1	1	1	0.6408928513140485	-3.2487352628425037	0.9999999999999999	43.26638426873585	C13H29N	[M + H]+	ABVVEAHYODGCLZ	InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3	Tridecanamine	CCCCCCCCCCCCCN	4.57933712	40761;4555949	NORMAN:(NS00019560);PubChem class - safety and toxic;PubChem:(40761 4555949);PubMed	67371074	200.23763	602.3725545665623	6438_sirius_6790	6790
-894	1	1	1	1	0.6406607893617418	-170.82632579674143	0.9999999999999999	77.60691403695179	C14H17NO4	[M + H]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	264.12336	451.625	3905_sirius_4034	4034
-895	1	1	1	1	0.6405760544730912	-223.23060006563588	0.9999999999999999	64.26400414390446	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24914	777.7623437500001	9715_sirius_10396	10396
-896	1	1	1	1	0.6405413688109818	-121.8971180677337	0.9999999999999999	152.69427802851055	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29004	823.1035096740723	10224_sirius_10957	10957
-897	1	1	1	2	0.6404854181914832	-2.4944017371536518	0.9999999999999999	121.97080800261189	C8H12N2O7	[M + H]+	FRYULLIZUDQONW	InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)	L-alpha-aspartyl-L-aspartic acid	C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O	-5.0	332965;471583;6992368;18396688;44368894;87433801;92146513;91974017	HMDB:(28749);ZINC bio:(ZINC01575288);additional;MeSH:(471583);PubMed;COCONUT:(CNP0082606);PubChem:(332965 471583 6992368 18396688 44368894 87433801 92146513 91974017);CHEBI:(73446);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8676466798	249.07209	66.0874218082428	291_sirius_299	299
-898	1	1	1	1	0.6403722297943625	-324.7779081244626	0.9999999999999999	54.963721157893644	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.29112	745.01	9284_sirius_9923	9923
-899	1	1	1	1	0.6401690817175995	-124.27613024110477	0.9999999999999999	37.28515835336754	C38H40N2O10	[M + H]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	685.27598	432.568076926908	3640_sirius_3757	3757
-900	1	1	1	1	0.6399267441497722	-79.13577248446151	0.9999999999999999	82.4600472991344	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11267	414.88586181640625	3473_sirius_3588	3588
-901	1	1	1	1	0.63987887175789	-104.38554977354643	0.9999999999999999	34.049666003007786	C15H16O10	[M + Na]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	379.06413	193.65500000000003	778_sirius_798	798
-902	1	1	1	1	0.6397775265536345	-72.65503674379156	0.9999999999999999	60.6040093726984	C14H17NO3	[M + H3N + H]+	BBCDSKLCWPXIKJ	InChI=1S/C14H17NO3/c1-4-9-15-14(16)8-6-11-5-7-12(17-2)13(10-11)18-3/h4-8,10H,1,9H2,2-3H3,(H,15,16)	CBMicro_030264	COC1=C(C=C(C=C1)C=CC(=O)NCC=C)OC	2.22670794	28119;1591527	PubChem:(28119 1591527);PubChem class - safety and toxic	67108866	265.15496	215.15150591339915	968_sirius_995	995
-903	1	1	1	1	0.6395525404928211	-5.9227574648383605	0.9999999999999999	90.06745150008926	C17H24O9	[M + H3N + H]+	QJVXKWHHAMZTBY	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3	Syringin	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO	-0.343088716	73298;637294;323959;5885030;5316860;9799599;12443176;24847743;45105546;92469017;92469018;92469019;91123230;93151049;93151050;98682920;97107233;99736921;101216201;101216202;101216203;101354886;101909322;118936408;124708214;124904031;124300922;126968970	SuperNatural:(SN00156879 SN00003458 SN00364394 SN00286796 SN00270050);ZINC bio:(ZINC03779261 ZINC04095667 ZINC14709424 ZINC14709426 ZINC36046229 ZINC36046230);additional;MeSH:(5316860);Plantcyc:(CPD-63);PubMed;NORMAN:(NS00023810);COCONUT:(CNP0225577);KNApSAcK:(10);Natural Products:(UNPD200817 UNPD220417 UNPD70118 UNPD2895 UNPD180368 UNPD12272 UNPD102248 UNPD219966);PubChem:(73298 637294 323959 5885030 5316860 9799599 12443176 24847743 45105546 92469017 92469018 92469019 91123230 93151049 93151050 98682920 97107233 99736921 101216201 101216202 101216203 101354886 101909322 118936408 124708214 124904031 124300922 126968970);CHEBI:(9380);PubChem class - bio and metabolites;KEGG:(C01533);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-63)	88009078	390.17686	220.35875	1027_sirius_1056	1056
-904	1	1	3	3	0.6385431081374142	-56.85583608172332	0.9994974874371858	52.759949743262226	C18H17NO5	[M + H]+	NZHGWWWHIYHZNX	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)	Tranpro	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC	3.20000005	5527;5282230;6604021;25271739	SuperNatural:(SN00000055);ZINC bio:(ZINC00000797);additional;MeSH:(5282230);PubMed;COCONUT:(CNP0292126 CNP0328511);PubChem:(5527 5282230 6604021 25271739);CHEBI:(92320 77572);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	121135206	328.11862	298.53116210937503	2026_sirius_2081	2081
-905	1	1	1	1	0.6380930661611138	-151.4199052323849	0.9974874371859296	37.477399997696104	C27H34O15	[M + H3N + H]+	FCDASNXDXCOVLC	InChI=1S/C27H34O15/c1-37-18-9-14(3-5-16(18)30)24(35)39-11-27(36)12-40-26(23(27)34)42-22-21(33)20(32)19(10-28)41-25(22)38-7-6-13-2-4-15(29)17(31)8-13/h2-5,8-9,19-23,25-26,28-34,36H,6-7,10-12H2,1H3	null	COC1=C(C=CC(=C1)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OCCC4=CC(=C(C=C4)O)O)CO)O)O)O)O	-0.795758426	""	COCONUT:(CNP0219188);Natural Products:(UNPD122517);SuperNatural:(SN00401458)	3178496	616.22473	299.00921875	2031_sirius_2086	2086
-906	1	1	1	1	0.6374347685646639	-119.82086120606606	0.9999999999999999	29.60778200639018	C22H27NO5	[M + H]+	DRJAASQJXDFHGW	InChI=1S/C22H27NO5/c1-23(13-12-17-7-10-19(26-3)21(15-17)28-5)22(24)11-8-16-6-9-18(25-2)20(14-16)27-4/h6-11,14-15H,12-13H2,1-5H3	(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide	CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC	3.5999999	14237547;69226318	COCONUT:(CNP0245091);KNApSAcK:(28945);Natural Products:(UNPD180004);PubChem:(14237547 69226318);SuperNatural:(SN00394474)	3178514	386.19709	550.95	5465_sirius_5721	5721
-907	1	1	1	1	0.636732956469412	-91.50155461274431	0.9999999999999999	78.74689492360729	C22H34O10	[M + H3N + H]+	IXYCPAHOLNUOGS	InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C	0.0	101862455	COCONUT:(CNP0294668);Natural Products:(UNPD177821);PubChem:(101862455);SuperNatural:(SN00359477)	3178498	476.24967	388.3888298034668	3193_sirius_3286	3286
-908	1	1	1	1	0.6363831623056319	-229.38169244082664	0.9999999999999999	105.65169037102514	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.21672	803.949375	9986_sirius_10693	10693
-909	1	1	1	1	0.6350455433665868	-76.87500895256025	0.9999999999999999	104.39419855807768	C18H21NO3	[M + H]+	QMHSMOQSFBNISQ	InChI=1S/C18H21NO3/c20-18(19-11-5-2-6-12-19)8-4-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1,3-4,7,9-10,13H,2,5-6,8,11-12,14H2	null	C1CCN(CC1)C(=O)CC=CC=CC2=CC3=C(C=C2)OCO3	3.49525189	""	COCONUT:(CNP0184400);Natural Products:(UNPD191273)	2129920	300.1602	638.9529687500001	7267_sirius_7702	7702
-910	1	1	1	1	0.6347231239453938	-150.99576106571476	0.9999999999999999	31.883402525322683	C15H27NO	[M + Na]+	QBDDXKUFMFRNPR	InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3	null	CCCCCCCC=CC(=O)N1CCCCC1	4.5	10966538;53427389	COCONUT:(CNP0090363);Natural Products:(UNPD35883);PubChem:(10966538 53427389);PubMed	2129986	260.19866	750.1297265625001	9376_sirius_10027	10027
-911	1	1	1	1	0.6334089150644665	-190.33114824612608	0.9999999999999999	54.18216882633364	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28118	745.7347351074219	9291_sirius_9930	9930
-912	1	1	1	1	0.6333694203721805	-18.67156532940013	0.9999999999999999	54.669410056759915	C19H21NO3	[M + H]+	YMZWKEYJSYDVKL	InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)	CBMicro_015029	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2)OC	3.70675015	2288415;272499;1376042	COCONUT:(CNP0219296);Natural Products:(UNPD136056 UNPD147371);PubChem:(2288415 272499 1376042);SuperNatural:(SN00248861 SN00305165);ZINC bio:(ZINC01225873);MeSH:(272499);PubMed	3186758	312.16019	543.14119140625	5337_sirius_5577	5577
-913	1	1	1	1	0.6331038437559223	-80.49662087764091	0.9999999999999999	53.88743681365609	C14H19NO2	[M + H]+	CNLSXQXZRHSVPD	InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)	2-Butenamide, N-[2-(4-methoxyphenyl)ethyl]-3-methyl-	CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C	2.9000001	26176666	COCONUT:(CNP0318504);Natural Products:(UNPD52129);PubChem:(26176666);SuperNatural:(SN00333465);ZINC bio:(ZINC14589736);Training Set;PubMed	3203138	234.14925	536.105	5197_sirius_5425	5425
-914	1	1	1	1	0.6320708274464796	-95.83478981192985	0.9999999999999999	65.27310459009098	C12H13NO4	[M + H]+	PNKJMWWGWBCNQL	InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3	ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate	CCOC(=O)CN1C(=O)COC2=CC=CC=C21	1.29999995	3155598	PubChem:(3155598);PubChem class - bio and metabolites	16777218	236.09235	204.75532651263464	888_sirius_913	913
-915	1	1	2	2	0.6305738856980212	-135.19576271876758	0.9999999999999999	97.28715534266655	C16H12N2O6	[M + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	329.07757	253.6175	1380_sirius_1414	1414
-916	1	1	1	1	0.6298651007589358	-54.30753041989689	0.9999999999999999	88.91152713091793	C22H27NO3	[M + H]+	QXSFPRUSCMGQOM	InChI=1S/C22H27NO3/c24-22(23-11-3-4-12-23)21-17-6-2-1-5-15(17)7-9-18(21)16-8-10-19-20(13-16)26-14-25-19/h7-10,13,15,17-18,21H,1-6,11-12,14H2	[2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone	C1CCC2C(C1)C=CC(C2C(=O)N3CCCC3)C4=CC5=C(C=C4)OCO5	4.5999999	4461152;5316268;10915205;51055151;125039934	COCONUT:(CNP0222459);Natural Products:(UNPD70357 UNPD106567 UNPD184392 UNPD98440);PubChem:(4461152 5316268 10915205 51055151 125039934);SuperNatural:(SN00159340 SN00155606 SN00319082);ZINC bio:(ZINC14952150);Training Set	3203074	354.20676	727.47421875	9038_sirius_9654	9654
-917	1	1	1	1	0.629795449629439	-378.6374907369709	0.9999999999999999	35.54709175385153	C29H32N2O8	[M + H]+	LFSQGYZPSIZNPD	InChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NCCC2=CNC3=C2C=C(C=C3)OC)C4=C(C(=C(C=C4)OC)OC)OC)O	3.5	121541341;125122527;125122528	PubChem:(121541341 125122527 125122528);COCONUT:(CNP0122406)	2097154	537.22366	526.29	4972_sirius_5182	5182
-918	1	1	1	1	0.6294593350791524	-32.63679455267157	0.9999999999999999	96.50397421524026	C22H29NO3	[M + H]+	VZDKNTSKFORBBF	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.5	10760681	COCONUT:(CNP0245562);Natural Products:(UNPD208344);PubChem:(10760681);PubMed;CHEBI:(70100)	2130018	356.22219	775.5247047764808	9690_sirius_10367	10367
-919	1	1	2	2	0.6289133435340243	-4.038646372622197	0.9999999999999999	136.41103788563314	C21H38O4	[M + H]+	WECGLUPZRHILCT	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3	Emalsy MU	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.67019749	92175;117319;5283469;6256628;6436630;40565473;40565474;40489139;44449110;71749806;124511008;124389150	HMDB:(11568);SuperNatural:(SN00307909 SN00011282 SN00011283 SN00399738);ZINC bio:(ZINC04557100 ZINC04557101);additional;MeSH:(117319 5283469 6256628 6436630);PubMed;NORMAN:(NS00013703);COCONUT:(CNP0177983);KNApSAcK:(40789);Natural Products:(UNPD29468 UNPD106192 UNPD193801);PubChem:(92175 117319 5283469 6256628 6436630 40565473 40565474 40489139 44449110 71749806 124511008 124389150);YMDB Mine;CHEBI:(75568 75565 75563 75561);PubChem class - bio and metabolites;Training Set;KEGG Mine	42970439806	355.28492	782.0934375	9772_sirius_10460	10460
-920	1	1	2	2	0.628522092949711	-208.29540887578332	0.9999999999999999	73.77305805835842	C20H27NO4	[M + H]+	LFYOCZKXTODFDI	InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3	1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC	2.70000005	1764961;4366562;7001833;6081403;7965991;6570823;71964070	COCONUT:(CNP0208162);PubChem:(1764961 4366562 7001833 6081403 7965991 6570823 71964070);SuperNatural:(SN00071564);ZINC bio:(ZINC04073384)	3153922	346.2018	557.4530468749999	5599_sirius_5871	5871
-921	1	1	1	1	0.628404860907675	-354.8250559689583	0.9999999999999999	105.07697555024356	C28H37NO5	[M + H]+	YOQMOYBGVMCQQH	InChI=1S/C28H37NO5/c1-5-31-24-12-9-19(16-25(24)32-6-2)15-23-22-18-27(34-8-4)26(33-7-3)17-21(22)13-14-29(23)28(30)20-10-11-20/h9,12,16-18,20,23H,5-8,10-11,13-15H2,1-4H3	Cyclopropyl-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	CCOC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CC4)OCC)OCC)OCC	5.0999999	1415335;1415336;3806563	COCONUT:(CNP0188738);PubChem:(1415335 1415336 3806563);SuperNatural:(SN00049717 SN00049718);ZINC bio:(ZINC01295604 ZINC01295606)	3153922	468.27502	828.6871874999999	10304_sirius_11040	11040
-922	1	1	1	1	0.628310651205729	-188.4166055699402	0.008542713567839196	69.05252033705122	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22286	703.21625	8515_sirius_9080	9080
-923	1	1	1	2	0.6282144003486144	-113.41390685901936	0.9879396984924625	51.66095142315365	C18H17NO7	[M + H]+	YDAKMIMUVCLFIN	InChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)	null	COC1=C(C=CC(=C1)C=CC(=O)NC2=CC(=C(C=C2C(=O)O)O)OC)O	2.5	101228785	COCONUT:(CNP0165862);HMDB:(33211 137670);PubChem:(101228785);PubChem class - bio and metabolites	18874378	360.10796	286.0901196289062	1828_sirius_1877	1877
-924	1	1	1	1	0.6278746301931326	-57.029811704946276	0.9999999999999999	49.40627520870065	C13H15NO	[M + H3N + H]+	JSIGICUAXLIURX	InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2	1-Cinnamoylpyrrolidine	C1CCN(C1)C(=O)C=CC2=CC=CC=C2	2.55256176	2056198;583163;765514	COCONUT:(CNP0192642);HMDB:(38835);Natural Products:(UNPD10339 UNPD63344 UNPD224211);PubChem:(2056198 583163 765514);SuperNatural:(SN00366361 SN00289966);PubChem class - bio and metabolites;PubMed	19955786	219.14957	293.32320312499996	1932_sirius_1983	1983
-925	1	1	1	1	0.627434525545995	-147.1861846840376	0.9999999999999999	124.59811514671786	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11855	419.9721875	3522_sirius_3637	3637
-926	1	1	1	1	0.6271566710588786	-35.99653906664965	0.9999999999999999	65.42846386565272	C33H38O20	[M + Na]+	KNBPTHQAIKQFMM	InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)	Kaempferol 3-[6''''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	-2.0999999	44258879;74978041;101670610	COCONUT:(CNP0405551);HMDB:(41357);KNApSAcK:(5891);Natural Products:(UNPD51439);PubChem:(44258879 74978041 101670610);SuperNatural:(SN00294241);PubChem class - bio and metabolites	19955738	777.18458	285.03015625	1812_sirius_1860	1860
-927	1	1	1	1	0.6267674015982655	-75.56346688584527	0.9999999999999999	68.15072386423263	C33H38O19	[M + Na]+	PZZQBFPNMPUQLY	InChI=1S/C33H38O19/c1-33(47,8-20(39)40)9-21(41)48-11-19-25(43)26(44)28(46)32(51-19)52-31-27(45)24(42)18(10-34)50-30(31)23-15(37)6-14(36)22-16(38)7-17(49-29(22)23)12-2-4-13(35)5-3-12/h2-7,18-19,24-28,30-32,34-37,42-47H,8-11H2,1H3,(H,39,40)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O)O	-2.4000001	71665645	COCONUT:(CNP0116666);Natural Products:(UNPD229746);PubChem:(71665645)	2129922	761.18956	300.41875	2056_sirius_2111	2111
-928	1	1	1	1	0.6267400068572935	-86.14179454612879	0.9999999999999999	119.25118826420325	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24866	906.8763574218749	11323_sirius_12134	12134
-929	1	1	1	1	0.626513127240945	-150.69004327255826	0.9999999999999999	117.51807259117395	C13H22N2O2	[M + H]+	IYJMQRLCWBFHJL	InChI=1S/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2	Undecane, 1,11-diisocyanato-	C(CCCCCN=C=O)CCCCCN=C=O	5.9000001	12863492	PubChem:(12863492);NORMAN:(NS00038019)	262146	239.17585	518.94546875	4838_sirius_5041	5041
-930	1	1	1	1	0.62649490426936	-310.63591028013974	0.9999999999999999	84.72639038458712	C24H33NO4	[M + H]+	HJSUXGALSFTJIF	InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3	(3S)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3	5.5999999	1808237;1808238;1808239;1808240;4835069	COCONUT:(CNP0317934 CNP0386145);PubChem:(1808237 1808238 1808239 1808240 4835069);SuperNatural:(SN00063755 SN00063756);ZINC bio:(ZINC02161431 ZINC02161433)	3153922	400.2488	709.301640625	8643_sirius_9216	9216
-931	1	1	1	1	0.6262029866225609	-55.29124074590789	0.9999999999999999	59.4803631089639	C12H22O8	[M + H]+	OVNFSNIMZQLEGY	InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3	null	CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O	-1.36912704	""	COCONUT:(CNP0233295);Natural Products:(UNPD13737);SuperNatural:(SN00290941)	3178496	295.13942	227.9462890625	1099_sirius_1129	1129
-932	1	1	1	1	0.6258327761274262	-86.24475485216007	0.9999999999999999	160.3881697542921	C20H35NO2	[M + H]+	KRDUNUMTOBLEPM	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,12-13,22H,2-5,8,11,14-19H2,1H3,(H,21,23)	Anandamide (18:3, n-6)	CCCCCC=CCC=CCC=CCCCCC(=O)NCCO	5.0	5283445;78382209;101659795	COCONUT:(CNP0346830);Training Set;PubChem:(5283445 78382209 101659795);PubMed;additional	2637890	322.27443	764.03984375	9540_sirius_10203	10203
-933	1	1	1	1	0.6256184773526607	-166.9505460148226	0.9999999999999999	87.20971451612331	C15H19NO6	[M - H2O + H]+	GGHSWVWWERTCTE	InChI=1S/C15H19NO6/c1-10(17)22-14-12(19-2)8-11(9-13(14)20-3)15(18)16-4-6-21-7-5-16/h8-9H,4-7H2,1-3H3	N-(4-Acetoxy-3,5-dimethoxybenzoyl)morpholine	CC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC	0.699999988	3047876	PubChem:(3047876);PubChem class - safety and toxic	67108866	292.11838	360.71515625	2890_sirius_2975	2975
-934	1	1	1	1	0.6255987604019918	-309.13427612025487	0.9999999999999999	70.93797340072004	C29H31NO7	[M + H]+	PYOFNGXHJPGGIN	InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3	Methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC	4.5999999	1753063;1753064;3710965	COCONUT:(CNP0377305);PubChem:(1753063 1753064 3710965);SuperNatural:(SN00053836 SN00053835);ZINC bio:(ZINC02096771 ZINC02096773)	3153922	506.21793	341.77552734375	2650_sirius_2729	2729
-935	1	1	1	1	0.625360531847376	-180.34374807535053	0.9999999999999999	75.67153444154036	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28119	756.19875	9450_sirius_10107	10107
-936	1	1	1	1	0.6252997078732044	-215.27814509076393	0.9999999999999999	47.99869485599914	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28064	674.053828125	7978_sirius_8482	8482
-937	1	1	1	1	0.624993750030419	-7.779399013862024	0.9999999999999999	128.0763884399359	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32662	995.7939660644531	12693_sirius_13689	13689
-938	1	1	1	1	0.6248758308597651	-54.00916985405722	0.9999999999999999	106.06875390085166	C27H48O2	[M + H]+	BLHLKJLSYHEOGY	InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3	5-N-Heneicosylresorcinol	CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	12.3000002	155461	COCONUT:(CNP0342748);HMDB:(31035);Natural Products:(UNPD24660);PubChem:(155461);SuperNatural:(SN00319924);PubChem class - bio and metabolites;PubChem class - safety and toxic;PubMed	87064650	405.37317	994.7888191223144	12672_sirius_13664	13664
-939	1	1	1	1	0.6247785473425641	-55.490179375130545	0.9999999999999999	115.6049574321164	C23H30O8	[M - H2O + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	417.19128	403.69	3377_sirius_3488	3488
-940	1	1	1	3	0.6245324746540768	-241.55119791296914	0.2447236180904523	43.43652035517232	C28H32O5	[M + Na]+	KZLPWSCXPOCXQL	InChI=1S/C28H32O5/c1-18(2)10-13-30-21-16-24(32-15-12-20(5)6)26-25(17-21)33-28-22(27(26)29)8-7-9-23(28)31-14-11-19(3)4/h7-12,16-17H,13-15H2,1-6H3	null	CC(=CCOC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OCC=C(C)C)OCC=C(C)C)C	7.4000001	24814164	COCONUT:(CNP0267097);KNApSAcK:(34159);Natural Products:(UNPD159640);PubChem:(24814164)	2129938	471.2139	373.532109375	3031_sirius_3119	3119
-941	1	2	1	1	0.6243631308455206	-104.73733522060559	0.9999999999999999	33.52368315725623	C15H16O10	[M + Na]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	379.06443	206.33125	894_sirius_919	919
-942	1	2	1	1	0.6236282028104376	-128.84331210544593	0.9999999999999999	55.45563266642551	C38H40N2O10	[M + H]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	685.27681	394.8838427734375	3277_sirius_3377	3377
-943	1	1	1	1	0.6235889481284611	-38.77903667175724	0.9999999999999999	105.6542724113261	C15H27NO	[M + H]+	FORAWDNTGHQWDT	InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17)	2,4-Undecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCC=CC=CC(=O)NCC(C)C	4.9000001	11075468;71404006	PubChem:(11075468 71404006);COCONUT:(CNP0350652)	2097154	238.21683	769.89068359375	9608_sirius_10277	10277
-944	1	1	1	1	0.6234135896157831	-1.1280298901031602	0.9999999999999999	46.78370405176328	C16H14O5	[M + H]+	HMUJXQRRKBLVOO	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3	ponciretin	COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O	2.70000005	1149877;160481;5118250;25201019	HMDB:(132458);SuperNatural:(SN00002792 SN00001771);ZINC bio:(ZINC00895707 ZINC02146973);additional;MeSH:(160481 25201019);Plantcyc:(CPD-7080);PubMed;NORMAN:(NS00042921);COCONUT:(CNP0161664 CNP0182182);KNApSAcK:(973);Natural Products:(UNPD163615 UNPD75496);PubChem:(1149877 160481 5118250 25201019);CHEBI:(27552);PubChem class - bio and metabolites;KEGG:(C05334);Training Set;Biocyc:(CPD-7080)	20900222	287.09194	573.9934375	5873_sirius_6171	6171
-945	1	1	2	2	0.6228097842654555	-76.35614380831535	0.9999999999999999	173.4653523918705	C14H18O4	[M + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	251.12796	369.96000000000004	3000_sirius_3088	3088
-946	1	1	3	3	0.6224748155071151	-69.18039894294587	0.9999999999999999	105.19964254326356	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29025	735.5815625	9163_sirius_9790	9790
-947	1	1	4	4	0.6220722524583295	-122.73933893644848	0.9999999999999999	104.23319511789144	C17H24O	[M + H3N + H]+	VHHPATMCLDVHHK	InChI=1S/C17H24O/c1-14(7-5-6-12-18)8-9-16-13-15(2)10-11-17(16,3)4/h5-9,12-13,15H,10-11H2,1-4H3	null	CC1CCC(C(=C1)C=CC(=CC=CC=O)C)(C)C	5.0	122173816	MeSH:(122173816);PubChem:(122173816);PubMed	70	262.2169	732.958125	9129_sirius_9754	9754
-948	1	1	1	2	0.6216752536303815	-178.3456697469625	0.8502512562814071	39.30134402068063	C14H14N2O7	[M + H]+	QMZGZQXNSUNJEY	InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)	3-hydroxy-2-indolone-3-acetyl-aspartic acid	C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)NC(CC(=O)O)C(=O)O)O	-1.0	11771619;25200422;126961005	Plantcyc:(3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP);PubChem:(11771619 25200422 126961005);Biocyc:(3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP);PubChem class - bio and metabolites	16910338	323.08782	285.9075	1825_sirius_1874	1874
-949	1	1	1	1	0.6216748378330763	-1.0142110535256148	0.9999999999999999	6045.51263761826	C24H50NO7P	[M + H]+	ASWBNKHCZGQVJV	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1	1-16:0-lysoPC	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	5.5999999	86554;86555;460602;460603;5313979;10097314;71751445;71751446;124202819;124202820;136212657;136212658	HMDB:(10382 62541);SuperNatural:(SN00036442 SN00036458);ZINC bio:(ZINC08214423 ZINC08219063);additional;MeSH:(86554 460602);Plantcyc:(CPD-8343);PubMed;Lipid:(LPC(16:0));COCONUT:(CNP0123091 CNP0346626);Natural Products:(UNPD14479 UNPD24099);PubChem:(86554 86555 460602 460603 5313979 10097314 71751445 71751446 124202819 124202820 136212657 136212658);CHEBI:(72998 28468);PubChem class - bio and metabolites;KEGG:(C04102);PubChem class - safety and toxic;YMDB:(1179);Training Set;Biocyc:(CPD-8343)	4382779758	496.34058	780.0816843901287	9745_sirius_10429	10429
-950	1	1	1	1	0.6214781359087974	-189.75338666517308	0.9999999999999999	101.32718909373156	C18H25NO3	[M + H]+	PWLZXPUSJOUTMB	InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)	Pipercallosidine	CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2	4.41747618	5372065	COCONUT:(CNP0274583);KNApSAcK:(40021);Natural Products:(UNPD40538);PubChem:(5372065);SuperNatural:(SN00037407);CHEBI:(69688);ZINC bio:(ZINC28654959);additional;Training Set;PubMed	3727474	304.19154	615.700078125	6727_sirius_7106	7106
-951	1	1	1	1	0.6210762989991561	-28.52622654843352	0.9994974874371858	72.40839673790641	C15H26O10	[M + H3N + H]+	WAZVVEWWTPKVME	InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)	null	CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.20000005	51136583;125416223;125416228;129008852	COCONUT:(CNP0087348 CNP0339300);Training Set;PubChem:(51136583 125416223 125416228 129008852);SuperNatural:(SN00039434 SN00039435 SN00039432 SN00039433);ZINC bio:(ZINC49601686 ZINC49601688 ZINC49601690 ZINC49601692)	3170306	384.1875	231.9848845291138	1129_sirius_1159	1159
-952	1	1	1	1	0.6210724848820874	-136.3163578926608	0.9999999999999999	53.229991494879286	C17H17NO3	[M + H]+	BRQQPHKRRCUYLA	InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)	Oprea1_826002	COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.08409619	569674;684238;684239;11483126;119078057;119078059	COCONUT:(CNP0352811);Natural Products:(UNPD219919);PubChem:(569674 684238 684239 11483126 119078057 119078059);SuperNatural:(SN00000401 SN00000400);ZINC bio:(ZINC00050703 ZINC00050704);additional;Training Set;PubMed	3727426	284.12861	453.88125	3947_sirius_4080	4080
-953	1	1	1	1	0.6209852110224896	-332.45751600633537	0.9999999999999999	43.09112222614152	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.24983	608.7776953125001	6588_sirius_6956	6956
-954	1	1	1	1	0.6209659347474208	-77.68865650310767	0.9999999999999999	64.68013997139948	C12H17NO2	[M + H]+	XTFQIRIHLGODFV	InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/p+1	L-Phenylalanine betaine	C[N+](C)(C)C(CC1=CC=CC=C1)C(=O)O	1.89999998	16745393;16745394;25837691;25837692;25837694;25837695	COCONUT:(CNP0126665);Natural Products:(UNPD85535);PubChem:(16745393 16745394 25837691 25837692 25837694 25837695);SuperNatural:(SN00356411);CHEBI:(90138 125805 125833);ZINC bio:(ZINC13660064 ZINC13660067);additional;PubMed	3711074	208.13366	172.50962268275134	675_sirius_693	693
-955	1	1	1	1	0.6209419308910342	-59.86622540312278	0.9999999999999999	157.60247462009218	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30564	765.3810485839845	9545_sirius_10208	10208
-956	1	1	1	1	0.620509352514364	-315.7960898993658	0.9999999999999999	60.27818089517796	C29H31NO7	[M + H]+	PYOFNGXHJPGGIN	InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3	Methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC	4.5999999	1753063;1753064;3710965	COCONUT:(CNP0377305);PubChem:(1753063 1753064 3710965);SuperNatural:(SN00053836 SN00053835);ZINC bio:(ZINC02096771 ZINC02096773)	3153922	506.21816	361.02849609375005	2899_sirius_2984	2984
-957	1	1	1	1	0.6204398136082218	-116.27959973034731	0.9999999999999999	124.73832914200122	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29495	949.2417578125	11947_sirius_12826	12826
-958	1	1	1	1	0.620176585189556	-9.273398816587097	0.9999999999999999	171.36969040319923	C21H36O4	[M + H]+	GGJRAQULURVTAJ	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3	1-Monolinolenin	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.27316475	86742;5872092;5317746;5367328;9884879;53480979;71728430;92477703;92477704;124511007;124305059;124306178	HMDB:(11570);SuperNatural:(SN00011284 SN00011285 SN00157493);ZINC bio:(ZINC04557122 ZINC04557123);additional;PubMed;NORMAN:(NS00013704);COCONUT:(CNP0121104);Natural Products:(UNPD47725);PubChem:(86742 5872092 5317746 5367328 9884879 53480979 71728430 92477703 92477704 124511007 124305059 124306178);CHEBI:(75577 75610 75576 75575);PubChem class - bio and metabolites;Training Set	20766826	353.26895	846.395	10514_sirius_11258	11258
-959	1	2	1	1	0.6199633134645712	-58.129224922878215	0.9999999999999999	82.02346809603017	C21H34O11	[M + H]+	AOMOJMFQSLZWRN	InChI=1S/C21H34O11/c1-10-4-11(23)5-20(2,3)12(10)6-29-18-16(26)15(25)14(24)13(32-18)7-30-19-17(27)21(28,8-22)9-31-19/h4,12-19,22,24-28H,5-9H2,1-3H3	jasminoside T	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C	-2.5999999	71552548	COCONUT:(CNP0387297);Natural Products:(UNPD212727);PubChem:(71552548);PubMed	2129986	463.21783	286.15625	1830_sirius_1879	1879
-960	1	1	1	1	0.6191557231247085	-336.19226825006695	0.9999999999999999	35.496611149910024	C31H34N2O7	[M + Na]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	569.22643	578.23375	5982_sirius_6296	6296
-961	1	1	1	1	0.6186002781077928	-201.8584589902116	0.9512562814070352	33.244165379113355	C36H42O9	[M + H]+	BCOWUFPLIGMBRU	InChI=1S/C36H42O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(38)40-6)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)44-24/h7-13,17,23-27,30-32H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	4.60573483	""	COCONUT:(CNP0116322);Natural Products:(UNPD230277)	2129920	619.29217	1026.0815625	13008_sirius_14029	14029
-962	1	1	1	1	0.6183011750522652	-261.63926168884586	0.15678391959798996	33.678600977917064	C28H33NO7	[M + Na]+	HVOLBQUGFVRMJR	InChI=1S/C28H33NO7/c1-32-23-14-18(15-24(33-2)27(23)34-3)7-10-25(30)29-13-12-28(31)11-5-4-6-20(28)26(29)19-8-9-21-22(16-19)36-17-35-21/h7-10,14-16,20,26,31H,4-6,11-13,17H2,1-3H3	1-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.0	3821395;6576421;16399565;124385531;124385532;127254169	COCONUT:(CNP0378630);PubChem:(3821395 6576421 16399565 124385531 124385532 127254169);SuperNatural:(SN00082307);ZINC bio:(ZINC08917802)	3153922	518.21543	654.8078125	7546_sirius_8000	8000
-963	1	1	2	2	0.6182355710423247	-1.2652198237364531	0.9999999999999999	68.21936771758382	C11H12N2O2	[M + H]+	QIVBCDIJIAJPQS	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)	Pacitron	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	0.719671071	1148;6305;9060;148495;165635;444881;450586;3090777;4099458;5460853;5460842;5460846;5460847;10608299;6923516;6923517;12209732;12209735;12209740;12209741;12209743;12209744;12209745;12209747;12209749;12209751;12209752;12209758;9990558;10998177;10130455;12968609;11063573;10375724;16055314;16055538;18728411;16217284;16217285;22525023;22525024;22525025;25240582;25241001;46783211;51037434;51037435;51037436;54230365;54230366;54230367;59340907;59373185;58478484;58478529;58478567;58478568;58478578;58478580;58478591;58478601;58478603;71752878;71309138;71309644;87528068;88162003;89059443;90793774;101738964;101759576;102176481;101365132;102243993;119077376;118264382;123282542;123759225;122412257;122412258;124202799;132562672;132562673;132562674;132562675;132562676;129716752;129723314;129843791;131698648;129882765;129882951;138986914	HMDB:(929 13609 30396);PubChem class - food;ZINC bio:(ZINC00083315 ZINC00083317);additional;HSDB:(73-22-3);MeSH:(1148 6305 9060);Plantcyc:(D-TRYPTOPHAN TRP);PubMed;NORMAN:(NS00003513);COCONUT:(CNP0167976);KNApSAcK:(1396);Natural Products:(UNPD149555 UNPD173611);PubChem:(1148 6305 9060 148495 165635 444881 450586 3090777 4099458 5460853 5460842 5460846 5460847 10608299 6923516 6923517 12209732 12209735 12209740 12209741 12209743 12209744 12209745 12209747 12209749 12209751 12209752 12209758 9990558 10998177 10130455 12968609 11063573 10375724 16055314 16055538 18728411 16217284 16217285 22525023 22525024 22525025 25240582 25241001 46783211 51037434 51037435 51037436 54230365 54230366 54230367 59340907 59373185 58478484 58478529 58478567 58478568 58478578 58478580 58478591 58478601 58478603 71752878 71309138 71309644 87528068 88162003 89059443 90793774 101738964 101759576 102176481 101365132 102243993 119077376 118264382 123282542 123759225 122412257 122412258 124202799 132562672 132562673 132562674 132562675 132562676 129716752 129723314 129843791 131698648 129882765 129882951 138986914);CHEBI:(57912 32728 27897 32717 32704 64554 32727 57719 16296 32716 32702 16828);PubChem class - bio and metabolites;KEGG:(C00078 C00806 C00525);PubChem class - safety and toxic;YMDB:(998 126);Training Set;PubChem class - drug;Biocyc:(SMA-0000579 TRP D-TRYPTOPHAN)	254798718	205.09764	180.8347748184204	717_sirius_737	737
-964	1	1	1	1	0.6180354889167768	-190.86409215099258	0.9999999999999999	37.921440865637734	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28011	926.0450000000001	11638_sirius_12489	12489
-965	1	1	1	1	0.6178404584718473	-88.8484707100179	0.9994974874371858	29.913602618196922	C20H16O6	[M + H]+	XCWUWQXTHOXUPO	InChI=1S/C20H16O6/c1-11(19(21)13-3-5-15-17(7-13)25-9-23-15)12(2)20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8H,9-10H2,1-2H3	null	CC(=C(C)C(=O)C1=CC2=C(C=C1)OCO2)C(=O)C3=CC4=C(C=C3)OCO4	3.87730169	""	COCONUT:(CNP0156602);Natural Products:(UNPD175529);SuperNatural:(SN00397716)	3178496	353.10227	647.7475	7431_sirius_7880	7880
-966	1	1	1	1	0.6178044105286679	-255.45096163299993	0.9999999999999999	151.57943032686177	C23H33NO3	[M + H]+	DBXHHZYPPITMCW	InChI=1S/C23H33NO3/c1-19(2)17-24-23(25)13-11-9-7-5-3-4-6-8-10-12-20-14-15-21-22(16-20)27-18-26-21/h10-16,19H,3-9,17-18H2,1-2H3,(H,24,25)	null	CC(C)CNC(=O)C=CCCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.26650715	11079216	COCONUT:(CNP0197636);Natural Products:(UNPD32383);PubChem:(11079216);SuperNatural:(SN00299210)	3178498	372.25397	426.35258544921874	3593_sirius_3709	3709
-967	1	1	1	1	0.6173531900769985	-8.747874596417425	0.9934673366834171	33.23859148702372	C17H24O9	[M + Na]+	QJVXKWHHAMZTBY	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3	Syringin	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO	-0.343088716	73298;637294;323959;5885030;5316860;9799599;12443176;24847743;45105546;92469017;92469018;92469019;91123230;93151049;93151050;98682920;97107233;99736921;101216201;101216202;101216203;101354886;101909322;118936408;124708214;124904031;124300922;126968970	SuperNatural:(SN00156879 SN00003458 SN00364394 SN00286796 SN00270050);ZINC bio:(ZINC03779261 ZINC04095667 ZINC14709424 ZINC14709426 ZINC36046229 ZINC36046230);additional;MeSH:(5316860);Plantcyc:(CPD-63);PubMed;NORMAN:(NS00023810);COCONUT:(CNP0225577);KNApSAcK:(10);Natural Products:(UNPD200817 UNPD220417 UNPD70118 UNPD2895 UNPD180368 UNPD12272 UNPD102248 UNPD219966);PubChem:(73298 637294 323959 5885030 5316860 9799599 12443176 24847743 45105546 92469017 92469018 92469019 91123230 93151049 93151050 98682920 97107233 99736921 101216201 101216202 101216203 101354886 101909322 118936408 124708214 124904031 124300922 126968970);CHEBI:(9380);PubChem class - bio and metabolites;KEGG:(C01533);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-63)	88009078	395.13223	220.2146875	1024_sirius_1053	1053
-968	1	1	1	1	0.6171009764583647	-37.80872324979703	0.9999999999999999	66.75769527349973	C17H31NO	[M + H]+	VTWDGOQFLZYOQR	InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3	null	CCCCCCCCCC=CC(=O)N1CCCCC1	5.5999999	92136111;91715831	PubChem:(92136111 91715831);CHEBI:(87155)	34	266.24817	878.68138671875	10946_sirius_11721	11721
-969	1	1	1	1	0.6168076592744148	-231.18671272327757	0.9999999999999999	87.06871089400434	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26576	681.3133520507813	8137_sirius_8659	8659
-970	1	1	1	1	0.6167202638567695	-211.80983617971188	0.9999999999999999	88.15983335820275	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26581	664.9690625000001	7689_sirius_8154	8154
-971	1	1	2	2	0.6166852578182958	-65.28420055685605	0.9999999999999999	47.14726275882025	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11799	375.26125	3049_sirius_3137	3137
-972	1	1	3	3	0.6163897052963632	-287.29073687010356	0.9999999999999999	125.88769137068591	C25H35NO8	[M - H2O + H]+	PJXYDPCPGVHQQI	InChI=1S/C25H35NO8/c1-15(27)13-26-14-33-22-8-16(5-7-20(22)29)4-6-19-11-18(28)12-21(34-19)17-9-23(31-2)25(30)24(10-17)32-3/h5,7-10,15,18-19,21,26-30H,4,6,11-14H2,1-3H3	null	CC(CNCOC1=C(C=CC(=C1)CCC2CC(CC(O2)C3=CC(=C(C(=C3)OC)O)OC)O)O)O	3.27942467	""	COCONUT:(CNP0137588);SuperNatural:(SN00175154)	3145728	460.23364	671.114423828125	7882_sirius_8372	8372
-973	1	1	1	1	0.6163160570437379	-32.73756335029345	0.9999999999999999	79.36861927683611	C15H15NO2	[M + H]+	MUCNBPCTSRYLCB	InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)	N-Benzoyltyramine	C1=CC=C(C=C1)C(=O)NCCC2=CC=C(C=C2)O	2.79999995	577614	COCONUT:(CNP0108308);HMDB:(29366);Natural Products:(UNPD38439);PubChem:(577614);SuperNatural:(SN00244489);ZINC bio:(ZINC12343956);PubChem class - bio and metabolites;PubMed	19963978	242.11802	421.1640625	3532_sirius_3647	3647
-974	1	1	1	1	0.616176235040511	-18.1355985173984	0.9999999999999999	91.64548151710905	C22H26O8	[M - H2O + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	401.16037	440.64412109374996	3757_sirius_3877	3877
-975	1	1	1	1	0.6161744162177238	-16.471020869130093	0.9999999999999999	92.26914449600602	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19134	579.5825	6006_sirius_6324	6324
-976	1	1	1	1	0.6160209356083872	-33.81110849909119	0.9999999999999999	101.91815174602854	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23834	788.8057140995768	9848_sirius_10544	10544
-977	1	1	1	1	0.6149868325705635	-22.793576442366035	0.9999999999999999	124.91012947923657	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.3111	1015.1046632418054	12894_sirius_13908	13908
-978	1	1	1	1	0.6149109394157747	-46.195733262450936	0.9999999999999999	31.396054311174318	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20199	575.430625	5915_sirius_6219	6219
-979	1	1	1	1	0.614539635527152	-79.03852305735215	0.9999999999999999	240.29729772135474	C20H29NO	[M + H]+	DFMHLXSFTOOAHU	InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3	null	CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1	5.47299957	""	COCONUT:(CNP0122859);Natural Products:(UNPD158453)	2129920	300.23247	854.8900000000001	10634_sirius_11393	11393
-980	1	1	2	2	0.6145010541926481	-7.401410761628353	0.9999999999999999	162.42605294825174	C21H36O4	[M + H]+	GGJRAQULURVTAJ	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3	1-Monolinolenin	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.27316475	86742;5872092;5317746;5367328;9884879;53480979;71728430;92477703;92477704;124511007;124305059;124306178	HMDB:(11570);SuperNatural:(SN00011284 SN00011285 SN00157493);ZINC bio:(ZINC04557122 ZINC04557123);additional;PubMed;NORMAN:(NS00013704);COCONUT:(CNP0121104);Natural Products:(UNPD47725);PubChem:(86742 5872092 5317746 5367328 9884879 53480979 71728430 92477703 92477704 124511007 124305059 124306178);CHEBI:(75577 75610 75576 75575);PubChem class - bio and metabolites;Training Set	20766826	353.26894	728.7221885080858	9052_sirius_9668	9668
-981	1	1	1	1	0.6144953002818869	-80.68488514357767	0.9999999999999999	57.64915751163007	C15H23NO9	[M + H]+	SDYUFOBSNZFKRM	InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3	2-(Cyanomethylene)-3,5-dihydroxy-4-methoxycyclohexyl)-.beta.-glucoside	COC1C(CC(C(=CC#N)C1O)OC2C(C(C(C(O2)CO)O)O)O)O	-3.79999995	5375609;10248022;101077118;101948147	COCONUT:(CNP0268492);HMDB:(41208);Natural Products:(UNPD14191);PubChem:(5375609 10248022 101077118 101948147);PubChem class - bio and metabolites	18907146	362.1451	193.155	769_sirius_789	789
-982	1	1	1	1	0.6141114376124668	-53.1749510140519	0.9999999999999999	86.56596800537328	C23H30O8	[M + H3N + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	452.22821	403.68125	3378_sirius_3489	3489
-983	1	1	1	1	0.613986260658631	-4.2296053842081305	0.9999999999999999	56.89412905789048	C18H19NO4	[M + H]+	NPNNKDMSXVRADT	InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)	Moupinamide	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O	2.87422657	125213;5280537;6440659	HMDB:(29365 36381);SuperNatural:(SN00001880 SN00158529);ZINC bio:(ZINC00901461);additional;MeSH:(5280537);Plantcyc:(CPD-440);PubMed;COCONUT:(CNP0278544);KNApSAcK:(35142);Natural Products:(UNPD213713 UNPD113217 UNPD56316);PubChem:(125213 5280537 6440659);CHEBI:(17818);PubChem class - bio and metabolites;KEGG:(C02717);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-440)	87746942	314.13931	383.0227335370994	3124_sirius_3215	3215
-984	1	1	1	1	0.6128282261446971	-77.94066050357591	0.9999999999999999	79.87590579216267	C12H22O8	[M + H3N + H]+	OVNFSNIMZQLEGY	InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3	null	CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O	-1.36912704	""	COCONUT:(CNP0233295);Natural Products:(UNPD13737);SuperNatural:(SN00290941)	3178496	312.16591	227.905439453125	1095_sirius_1125	1125
-985	1	1	1	1	0.6127649715816562	-181.0422478896409	0.9999999999999999	108.82271647307311	C17H24O12	[M + H]+	OXNYNKGAOAFFBD	InChI=1S/C17H24O12/c1-7-13(8(19)2-3-25-7)29-15-12(22)11(21)10(20)9(28-15)4-26-16-14(23)17(24,5-18)6-27-16/h2-3,9-12,14-16,18,20-24H,4-6H2,1H3	null	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-3.20000005	51136510	COCONUT:(CNP0150997);KNApSAcK:(30711);Natural Products:(UNPD116670);PubChem:(51136510);SuperNatural:(SN00039153);ZINC bio:(ZINC49181368);additional;Training Set;PubMed	3727442	421.13518	75.65	494_sirius_505	505
-986	1	1	1	1	0.6125688752395456	-78.89746595873117	0.9999999999999999	137.086385781869	C18H27NO	[M + H]+	NJYJQJLVTPRPFK	InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-5,8-9,13-14,16-17H2,1H3	null	CCCCCC#CCCC=CC=CC(=O)N1CCCC1	4.97160673	""	COCONUT:(CNP0223068);Natural Products:(UNPD22953)	2129920	274.21685	836.1661101344228	10372_sirius_11112	11112
-987	1	1	1	1	0.6125182351603201	-285.11617337311617	0.9999999999999999	41.43602439845794	C16H22N4O4	[M + H]+	RROWGLVTQPWNAI	InChI=1S/C16H22N4O4/c17-14(22)9-19-15(23)13(8-10-3-5-11(21)6-4-10)20-16(24)12-2-1-7-18-12/h3-6,12-13,18,21H,1-2,7-9H2,(H2,17,22)(H,19,23)(H,20,24)	ACMC-20mudp	C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)N	-0.307121307	131477;14522002	MeSH:(131477);PubChem:(131477 14522002);PubMed	70	335.17187	202.8675	879_sirius_904	904
-988	1	1	1	1	0.6123152911999985	-52.33897187949952	0.9999999999999999	51.97246509134501	C21H34O11	[M + H3N + H]+	JGMROMZJBQKIDK	InChI=1S/C21H34O11/c1-9-5-4-6-21(2,3)12(9)18(28)32-20-17(27)15(25)14(24)11(31-20)8-30-19-16(26)13(23)10(22)7-29-19/h10-11,13-17,19-20,22-27H,4-8H2,1-3H3	null	CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-1.39999998	45783015;45783035;51694525;51694526;51694527;51694528;98683181;100854686;124871081;124871082	COCONUT:(CNP0127052);Natural Products:(UNPD40850);PubChem:(45783015 45783035 51694525 51694526 51694527 51694528 98683181 100854686 124871081 124871082);SuperNatural:(SN00034450 SN00034438 SN00317062 SN00034449 SN00034452 SN00034437 SN00034439 SN00034440 SN00034451);ZINC bio:(ZINC35465911 ZINC35465913 ZINC35465916 ZINC35465918 ZINC35465943 ZINC35465945 ZINC35465948 ZINC35465951);additional;Training Set	3727362	480.2448	297.3278125	2002_sirius_2055	2055
-989	1	1	1	1	0.6121744802418303	-43.02881763937281	0.9999999999999999	48.129284843758484	C26H47NO	[M + H]+	KDMZDJSBTQFEKT	InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)	(2E,4E,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienamide	CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	10.0	188461;6443229;131751108	COCONUT:(CNP0230941);HMDB:(30953);KNApSAcK:(37153);Natural Products:(UNPD107046 UNPD99041);PubChem:(188461 6443229 131751108);SuperNatural:(SN00224068 SN00246007);PubChem class - bio and metabolites	19955738	390.3738	1002.2378906250001	12768_sirius_13768	13768
-990	1	1	1	1	0.611641582435375	-66.90362999540234	0.9999999999999999	88.82985354895214	C23H32O7	[M + H]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	421.22272	470.67120361328125	4143_sirius_4288	4288
-991	1	1	1	1	0.6109539332732669	-59.20830183028881	0.9999999999999999	142.00398292702585	C18H23NO3	[M + H]+	UUHCCOYKUNWUQJ	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2	null	C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.5	10957591;131752414	COCONUT:(CNP0160924);HMDB:(38648);Natural Products:(UNPD171536);PubChem:(10957591 131752414);SuperNatural:(SN00039122);ZINC bio:(ZINC49181184);PubChem class - bio and metabolites	19963914	302.17595	516.7980068969727	4816_sirius_5017	5017
-992	1	1	1	1	0.6109498380793725	-71.41244029421021	0.9999999999999999	85.13100142355015	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23281	801.4512744140625	9957_sirius_10664	10664
-993	1	1	1	1	0.6096215451043323	-62.46555814938192	0.9999999999999999	48.70544447463778	C21H34O11	[M + H3N + H]+	AOMOJMFQSLZWRN	InChI=1S/C21H34O11/c1-10-4-11(23)5-20(2,3)12(10)6-29-18-16(26)15(25)14(24)13(32-18)7-30-19-17(27)21(28,8-22)9-31-19/h4,12-19,22,24-28H,5-9H2,1-3H3	jasminoside T	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C	-2.5999999	71552548	COCONUT:(CNP0387297);Natural Products:(UNPD212727);PubChem:(71552548);PubMed	2129986	480.24442	286.1318978023529	1832_sirius_1881	1881
-994	1	1	1	1	0.6093130611496821	-307.1363217371278	0.9999999999999999	23.36955030262051	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.23383	603.4629687500001	6462_sirius_6816	6816
-995	1	1	1	1	0.6092675964164983	-72.27440041210953	0.9999999999999999	166.10853471282707	C20H37NO3	[M + H]+	HPFXACZRFJDURI	InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)	Elmiric acid	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	6.5999999	102290;6366615;6436908;122391265	NORMAN:(NS00045512);COCONUT:(CNP0154928);HMDB:(13631);PubChem:(102290 6366615 6436908 122391265);CHEBI:(133992 73723);additional;MeSH:(6436908);Training Set;PubMed;Biocyc:(CPD-22243)	2902126	340.28497	624.7232812500001	6937_sirius_7336	7336
-996	1	1	1	1	0.6091516563270798	-112.47171123835903	0.9999999999999999	112.26549082817033	C15H21NO	[M + H]+	ZMIYMHWGEDOPAJ	InChI=1S/C15H21NO/c17-15-8-5-12(6-9-15)13-4-7-14-3-1-2-10-16(14)11-13/h5-6,8-9,13-14,17H,1-4,7,10-11H2	3-(4-Hydroxyphenyl)quinolizidine	C1CCN2CC(CCC2C1)C3=CC=C(C=C3)O	3.0999999	113767;92289763	PubChem:(113767 92289763);PubChem class - safety and toxic	67108866	232.16991	752.4537499999999	9408_sirius_10059	10059
-997	1	1	1	1	0.6090299596581937	-72.99778723422546	0.9999999999999999	98.09576741455462	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.1548	429.77324030056593	3605_sirius_3722	3722
-998	1	1	1	1	0.6087069610369031	-82.11000408455834	0.9999999999999999	144.81500648718318	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24838	867.7499838066101	10783_sirius_11554	11554
-999	1	1	1	1	0.6086754950263267	-101.94642603155	0.9999999999999999	81.29108051530437	C18H19NO3	[M + Na]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	320.12637	607.2270923950725	6556_sirius_6920	6920
-1000	1	1	1	1	0.6086749619753197	-175.913569959133	0.9999999999999999	95.34318468298484	C18H23NO4	[M + H]+	AZNMXIXFMAWPME	InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3	Dihydrowisanine	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2	3.0	6441090	COCONUT:(CNP0317241);MeSH:(6441090);Natural Products:(UNPD77133);PubChem:(6441090);PubMed	2129990	318.1705	490.87584976196285	4409_sirius_4574	4574
-1001	1	1	2	2	0.6085194481879869	-6.774959031356684	0.9999999999999999	151.11415985956583	C21H36O4	[M + H]+	GGJRAQULURVTAJ	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3	1-Monolinolenin	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.27316475	86742;5872092;5317746;5367328;9884879;53480979;71728430;92477703;92477704;124511007;124305059;124306178	HMDB:(11570);SuperNatural:(SN00011284 SN00011285 SN00157493);ZINC bio:(ZINC04557122 ZINC04557123);additional;PubMed;NORMAN:(NS00013704);COCONUT:(CNP0121104);Natural Products:(UNPD47725);PubChem:(86742 5872092 5317746 5367328 9884879 53480979 71728430 92477703 92477704 124511007 124305059 124306178);CHEBI:(75577 75610 75576 75575);PubChem class - bio and metabolites;Training Set	20766826	353.26911	743.8287463378906	9270_sirius_9909	9909
-1002	1	1	1	1	0.6080189198669947	-26.432807865246307	0.9999999999999999	113.3385062225403	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17589	672.7257262292762	7958_sirius_8459	8459
-1003	1	1	1	1	0.6075825092919094	-184.00753639793535	0.9999999999999999	88.18295642621607	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26575	698.3144120836258	8412_sirius_8970	8970
-1004	1	1	1	1	0.6073242494404392	-43.64947516751619	0.9999999999999999	60.751466981259526	C16H21NO3	[M + H]+	CSGDXLXTJVRNEA	InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)	5,6-Dihydropiperlonguminine	CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2	3.5190506	12682184;71345969	COCONUT:(CNP0193578);HMDB:(41488);Natural Products:(UNPD28478);PubChem:(12682184 71345969);SuperNatural:(SN00020855);ZINC bio:(ZINC14658220);PubChem class - bio and metabolites;MeSH:(12682184);Training Set;PubMed	19980366	276.15934	580.3371950130952	6037_sirius_6361	6361
-1005	1	1	1	1	0.6070020846751769	-43.26995995944454	0.9999999999999999	148.58455247538342	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30563	839.510556640625	10417_sirius_11160	11160
-1006	1	1	1	1	0.6068199199633796	-4.956601517665341	0.9999999999999999	62.76482563676571	C18H19NO4	[M + H]+	NPNNKDMSXVRADT	InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)	Moupinamide	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O	2.87422657	125213;5280537;6440659	HMDB:(29365 36381);SuperNatural:(SN00001880 SN00158529);ZINC bio:(ZINC00901461);additional;MeSH:(5280537);Plantcyc:(CPD-440);PubMed;COCONUT:(CNP0278544);KNApSAcK:(35142);Natural Products:(UNPD213713 UNPD113217 UNPD56316);PubChem:(125213 5280537 6440659);CHEBI:(17818);PubChem class - bio and metabolites;KEGG:(C02717);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-440)	87746942	314.1394	396.5325712891366	3300_sirius_3403	3403
-1007	1	1	1	1	0.6062782238603682	-228.03481580522535	0.9999999999999999	47.30999699359086	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28104	667.02171875	7740_sirius_8208	8208
-1008	1	1	1	1	0.6061774681717165	-65.37341937163579	0.9999999999999999	55.797652104245095	C14H17NO	[M + H]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	216.13868	507.4987109375	4632_sirius_4819	4819
-1009	1	1	1	1	0.6061506591313368	-57.52267172627982	0.9999999999999999	109.18076990783291	C18H23NO3	[M + H]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	302.17582	633.8956435985376	7152_sirius_7572	7572
-1010	1	1	1	1	0.6060752271564986	-132.75961881236375	0.9999999999999999	101.12493522068117	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12361	435.89526916503905	3673_sirius_3791	3791
-1011	1	1	1	1	0.6058110168903501	-270.59665536934125	0.9999999999999999	79.24580284225776	C22H23NO8	[M + H]+	HFGDOEGDRDVXPX	InChI=1S/C22H23NO8/c1-23(25)8-7-11-9-14-20(30-10-29-14)21(28-4)15(11)17(23)18-12-5-6-13(26-2)19(27-3)16(12)22(24)31-18/h5-6,9,17-18H,7-8,10H2,1-4H3	Narcotine N-oxide	C[N+]1(CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)[O-]	2.20000005	15813;41058;419988;13996815;13996816;92171174;92171175;124803578;124803579;124803582;124803583	PubChem class - safety and toxic;PubChem:(15813 41058 419988 13996815 13996816 92171174 92171175 124803578 124803579 124803582 124803583);ZINC bio:(ZINC01710113 ZINC02003227 ZINC02039202 ZINC02039204)	67117058	430.15078	330.69375	2496_sirius_2570	2570
-1012	1	1	1	1	0.6056694814536367	-45.89521413765546	0.9999999999999999	60.78718519298925	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17576	567.0146838378906	5746_sirius_6031	6031
-1013	1	1	1	2	0.605624743975948	-104.47356807495464	0.9999999999999999	170.12459723066732	C15H27NO10	[M - H2O + H]+	GMURXYJSTRMISD	InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)	D-Pantothenic acid 4''-O-beta-glucoside	CC(C)(COC1C(C(C(C(O1)CO)O)O)O)C(C(=O)NCCC(=O)O)O	-2.70000005	3082306;14132229;101030012	COCONUT:(CNP0245758);HMDB:(33965);Natural Products:(UNPD161614);PubChem:(3082306 14132229 101030012);SuperNatural:(SN00268177);PubChem class - bio and metabolites;MeSH:(3082306);PubMed	19955790	364.16067	178.334453125	694_sirius_714	714
-1014	1	1	1	1	0.6043338125866589	-43.47921641437535	0.9999999999999999	121.67881450798232	C22H27NO3	[M + H]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	354.20697	765.3941503906249	9564_sirius_10228	10228
-1015	1	1	1	1	0.6041808888981338	-123.91618671260406	0.9999999999999999	143.8369480901894	C25H32O8	[M - H2O + H]+	NPBDBEAGECVQJG	InChI=1S/C25H32O8/c1-12-9-15-10-17(28-4)23(30-6)21(27)19(15)20-16(22(13(12)2)33-14(3)26)11-18(29-5)24(31-7)25(20)32-8/h10-13,22,27H,9H2,1-8H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OC(=O)C)OC)OC)OC)O)OC)OC	4.4000001	10253709;101927630	COCONUT:(CNP0297178);Natural Products:(UNPD52805);PubChem:(10253709 101927630);SuperNatural:(SN00399543)	3178498	443.20701	635.2279345703125	7187_sirius_7610	7610
-1016	1	1	1	1	0.6041243831848948	-8.84707205211278	0.9999999999999999	118.70859098453971	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32644	989.8040143022376	12631_sirius_13612	13612
-1017	1	1	1	1	0.6031656819285837	-80.34396474171855	0.9999999999999999	55.96615874913519	C21H27NO4	[M + H]+	KGPAYJZAMGEDIQ	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3	Laudanosine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	3.70000005	15548;73397;978314;6957955;6957956;24180313;131668300	HMDB:(30213);SuperNatural:(SN00155856 SN00048021);ZINC bio:(ZINC00621828 ZINC00621833);additional;MeSH:(15548 73397);Plantcyc:(CPD-15741);PubMed;NORMAN:(NS00002032);COCONUT:(CNP0123663 CNP0236332);KNApSAcK:(28454);Natural Products:(UNPD195024 UNPD153560);PubChem:(15548 73397 978314 6957955 6957956 24180313 131668300);CHEBI:(136734 91599 6389 134210);PubChem class - bio and metabolites;KEGG:(C09558);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-15741)	88009086	358.20187	332.43729492187504	2509_sirius_2583	2583
-1018	1	1	1	1	0.6026154895889394	-43.0722846336848	0.9999999999999999	67.4851717540116	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30585	823.01	10230_sirius_10963	10963
-1019	1	1	1	1	0.6026138763459447	-31.78902265113222	0.9999999999999999	120.58744434197546	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31117	1009.2204218482001	12842_sirius_13850	13850
-1020	1	1	1	1	0.6024816575758216	-318.8381019837468	0.9999999999999999	74.50801452102775	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.26479	699.7598193359374	8458_sirius_9017	9017
-1021	1	1	1	1	0.6024498120556726	-23.107630033496186	0.9999999999999999	79.45919566401221	C14H24O10	[M + H3N + H]+	XULLFWPDLIAXGP	InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16)	null	CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.70000005	125416575;125416576;129009004	COCONUT:(CNP0086885);Training Set;PubChem:(125416575 125416576 129009004)	2113538	370.17135	195.4846875	796_sirius_816	816
-1022	1	1	1	1	0.6022011155621829	-16.699260475133844	0.9999999999999999	61.82470678616453	C17H17NO4	[M + H]+	VSHUQLRHTJOKTA	InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)	Trans-N-Caffeoyltyramine	C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O	2.46449804	9994897;16119508;54408305	HMDB:(33026);SuperNatural:(SN00020437 SN00158509);ZINC bio:(ZINC13515185);additional;MeSH:(9994897);PubMed;COCONUT:(CNP0143104);KNApSAcK:(662);Natural Products:(UNPD196882 UNPD65171);PubChem:(9994897 16119508 54408305);PubChem class - bio and metabolites;KEGG Mine	8610422878	300.12373	348.90469726562503	2743_sirius_2823	2823
-1023	1	1	1	1	0.6019520591399642	-68.20523262277744	0.9999999999999999	50.69094517287382	C21H21NO3	[M + H]+	WRKNCGBLJWHTCH	InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2	Oprea1_343013	C1CCN(CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=CC=CC=C4)O	3.5	6056263;5361812;44664656	COCONUT:(CNP0032622 CNP0422670);PubChem:(6056263 5361812 44664656);SuperNatural:(SN00094169);ZINC bio:(ZINC19771101);Training Set;PubMed	3170370	336.16029	722.30125	8941_sirius_9546	9546
-1024	1	1	1	1	0.6017943716563703	-59.948582473803334	0.9999999999999999	87.87205330374874	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30557	923.929375	11597_sirius_12443	12443
-1025	1	1	1	1	0.601474553297455	-229.56103455228853	0.0	39.83792867766137	C31H44N2O4	[M + H]+	IQEDQEFKHVXVLW	InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34)	(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-[(E)-hept-1-enyl]-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide	CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4	6.5	11272161	COCONUT:(CNP0298675);Natural Products:(UNPD54488);PubChem:(11272161);SuperNatural:(SN00389839)	3178498	509.33831	796.11	9915_sirius_10618	10618
-1026	1	1	1	1	0.6011357264022499	-125.89786762977245	0.9999999999999999	52.940771924094115	C16H19NO5	[M + H]+	NLDFRYFDOLAMCA	InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC	1.20000005	204534;6444744	PubChem:(204534 6444744);PubChem class - safety and toxic	67108866	306.13412	384.8216796875	3153_sirius_3245	3245
-1027	1	1	1	1	0.6006458344006216	-212.69008793668456	0.9999999999999999	60.6909213823656	C10H15N3O5	[M + H]+	ILAITOFTZJRIFJ	InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)	5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoic acid	C1CC(=O)NC1C(=O)NC(CCC(=O)N)C(=O)O	-2.20000005	7408634;7408635;11010621;14889607;11902987;26202180;26202182;59978813;108102979;107829682;114039388;131841531	COCONUT:(CNP0311998);HMDB:(39229);Natural Products:(UNPD61172 UNPD31323);PubChem:(7408634 7408635 11010621 14889607 11902987 26202180 26202182 59978813 108102979 107829682 114039388 131841531);SuperNatural:(SN00397665 SN00303581);CHEBI:(133739 88956);ZINC bio:(ZINC04899811 ZINC14684261 ZINC14684262 ZINC14684263);PubChem class - bio and metabolites;PubMed;Biocyc:(CPD-20362)	19966058	258.10905	66.56	298_sirius_306	306
-1028	1	1	1	1	0.6003956300976293	-241.59030361453182	0.9999999999999999	35.059642729270166	C38H46N2O6	[M + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	627.34294	680.020625	8112_sirius_8630	8630
-1029	1	1	1	1	0.5999680689851488	-119.06198577439591	0.9999999999999999	116.16898249230903	C20H33NO2	[M + H]+	GBIGUUMWQWNTMS	InChI=1S/C20H33NO2/c1-4-5-11-14-19(22)15-12-9-7-6-8-10-13-16-20(23)21-17-18(2)3/h7-10,12-13,15-16,18-19,22H,4-6,11,14,17H2,1-3H3,(H,21,23)	null	CCCCCC(C=CC=CCC=CC=CC(=O)NCC(C)C)O	4.89114666	""	COCONUT:(CNP0069800);SuperNatural:(SN00028374 SN00028375 SN00028373 SN00028376)	3145728	320.25913	807.30966796875	10030_sirius_10742	10742
-1030	1	1	1	1	0.5992074615001731	-43.766907285050245	0.9999999999999999	208.5922653579693	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08119	691.83078125	8317_sirius_8866	8866
-1031	1	1	1	1	0.5990278363041794	-18.980401900022816	0.9999999999999999	156.36073382880892	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19121	738.5984210586547	9205_sirius_9835	9835
-1032	1	1	3	3	0.5988048056941909	-1.990272143841405	0.9999999999999999	117.80442856938501	C21H22O6	[M - H2O + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	353.13878	422.21539062500005	3551_sirius_3666	3666
-1033	1	1	1	1	0.5987075680300717	-34.959447591455735	0.9999999999999999	86.42715061003436	C13H14O4	[M - H2O + H]+	JRKSVIUQRJEQDF	InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)	5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid	COC1=C(C=C(C=C1)C=CC=CC(=O)O)OC	2.29102468	344509;5385200;6992944;92529813;92529814;92529815	COCONUT:(CNP0300966);Training Set;PubChem:(344509 5385200 6992944 92529813 92529814 92529815)	2113538	217.08638	602.8125	6444_sirius_6797	6797
-1034	1	1	3	3	0.5984973010291643	-94.56935365471045	0.9999999999999999	73.48989516077337	C16H12N2O6	[M - H2O + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	311.06669	325.065625	2412_sirius_2482	2482
-1035	1	2	1	1	0.5984955287236068	-14.972072033167466	0.9999999999999999	75.05600328738876	C20H30O10	[M + H3N + H]+	OKUGUNDXBGUFPA	InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-1.70000005	14312558;11166301	COCONUT:(CNP0242697);HMDB:(32622);Natural Products:(UNPD54827);PubChem:(14312558 11166301);SuperNatural:(SN00028720);ZINC bio:(ZINC31157773);additional;PubChem class - bio and metabolites;Training Set	20504586	448.21838	299.92714263916014	2053_sirius_2108	2108
-1036	1	1	1	1	0.5980595433373108	-274.8621024411241	0.9999999999999999	29.18036513370303	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.23092	787.5457057189942	9835_sirius_10529	10529
-1037	1	1	1	1	0.597770904145325	-146.1949931058484	0.9999999999999999	80.78278292596947	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11848	453.3853572493799	3920_sirius_4053	4053
-1038	1	1	1	1	0.5970164166782272	-212.2611491132702	0.9999999999999999	91.40864036549854	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28111	737.8161946296693	9171_sirius_9798	9798
-1039	1	1	1	10	0.5967798872788274	-157.7411450751946	0.30150753768844224	60.029057918975056	C28H34O16	[M + H3N + H]+	PHSXNKUCYFWOAY	InChI=1S/C28H34O16/c1-11-7-13(4-5-14(11)41-27-23(34)21(32)19(30)17(9-29)43-27)26(38)40-10-18-20(31)22(33)24(35)28(44-18)42-15-6-3-12(25(36)37)8-16(15)39-2/h3-8,17-24,27-35H,9-10H2,1-2H3,(H,36,37)	Berchemolide	CC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	-0.899999976	3083363	COCONUT:(CNP0193765);Natural Products:(UNPD167504);PubChem:(3083363);SuperNatural:(SN00368025);MeSH:(3083363);PubMed	3178566	644.2192	325.2415625	2416_sirius_2486	2486
-1040	1	1	1	1	0.5965728805649906	-208.61213325377764	0.9999999999999999	40.67715394689125	C26H41NO3	[M + H]+	SZYHQIGUKQSEJD	InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,18-19,22,28-29H,2-5,8,11-17,20-21H2,1H3,(H,27,30)	N-Linoleoyldopamine	CCCCCC=CCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	7.5999999	129157;6439058;14230985	MeSH:(129157 6439058 14230985);PubChem:(129157 6439058 14230985);PubMed	70	416.31632	972.69064453125	12377_sirius_13306	13306
-1041	1	1	1	1	0.5959473203649458	-80.25076684968273	0.9999999999999999	169.9316802891963	C22H36O12	[M + H3N + H]+	URTXXFGOVQACIC	InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3	jasminoside S	CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.5	45783214;51694533;51694534;51694535;51694536;71552547;124905159;124905160;124905161;124905162	COCONUT:(CNP0177532);Natural Products:(UNPD225133);PubChem:(45783214 51694533 51694534 51694535 51694536 71552547 124905159 124905160 124905161 124905162);SuperNatural:(SN00034447 SN00034446 SN00034445 SN00034448);ZINC bio:(ZINC35465932 ZINC35465935 ZINC35465938 ZINC35465940);additional;Training Set;PubMed	3727426	510.25539	330.49125000000004	2488_sirius_2562	2562
-1042	1	1	1	1	0.5951949585939579	-75.45046333772427	0.9999999999999999	109.56291667311964	C33H38O21	[M + H]+	AVISVHAJGJXBKQ	InChI=1S/C33H38O21/c1-9-17(36)20(39)24(43)31(49-9)48-8-15-18(37)21(40)25(44)33(52-15)53-28-19(38)16-13(35)6-12(7-14(16)51-27(28)10-2-4-11(34)5-3-10)50-32-26(45)22(41)23(42)29(54-32)30(46)47/h2-7,9,15,17-18,20-26,29,31-37,39-45H,8H2,1H3,(H,46,47)	Kaempferol 3-rutinoside-7-glucuronide	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	-2.5	44258841	COCONUT:(CNP0222309);KNApSAcK:(5241);Natural Products:(UNPD137662);PubChem:(44258841);SuperNatural:(SN00396068)	3178514	771.19795	285.16484375000005	1819_sirius_1868	1868
-1043	1	1	1	1	0.5950462177840167	-331.3663846694019	0.9894472361809047	31.106279274398545	C26H31NO12	[M + H]+	SUTMSCPKGVJNPG	InChI=1S/C26H31NO12/c1-35-16-6-4-14(12-17(16)36-2)5-7-19(29)27-11-10-26(9-8-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4-9,12-13,20-23,25,30-32H,10-11H2,1-3H3,(H,27,29)(H,33,34)	null	COC1=C(C=C(C=C1)C=CC(=O)NCCC2(C=CC(=O)C(=C2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC	0.300000012	131839078	PubChem:(131839078);HMDB:(135501)	10	550.19313	276.755	1685_sirius_1727	1727
-1044	1	1	1	1	0.5950392731964459	-300.6628339402668	0.9999999999999999	55.260878850635606	C31H34N2O7	[M + H]+	VKVVSXODIFMGGD	InChI=1S/C31H34N2O7/c1-19-14-24(34)23(18-32-10-12-33(13-11-32)21-6-8-22(36-2)9-7-21)30-28(19)29(35)25(40-30)15-20-16-26(37-3)31(39-5)27(17-20)38-4/h6-9,14-17,34H,10-13,18H2,1-5H3	null	CC1=CC(=C(C2=C1C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)O2)CN4CCN(CC4)C5=CC=C(C=C5)OC)O	4.9000001	56730359;76397710;95399459	COCONUT:(CNP0060225);PubChem:(56730359 76397710 95399459);SuperNatural:(SN00155175);ZINC bio:(ZINC71389186)	3153922	547.24496	566.875	5750_sirius_6035	6035
-1045	1	1	1	1	0.5941644550353876	-84.28173164230218	0.9999999999999999	67.61443836701436	C16H19NO3	[M + H]+	XZTCTKKANUDQCW	InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2	null	C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	2.70000005	12073743	COCONUT:(CNP0366352);HMDB:(38834);Natural Products:(UNPD112282);PubChem:(12073743);SuperNatural:(SN00143373);PubChem class - bio and metabolites	19955722	274.14413	492.3146875	4419_sirius_4584	4584
-1046	1	1	1	1	0.5941310317914705	-230.85141554959097	0.535678391959799	36.26866382814532	C26H31NO5	[M + H]+	RCWPSTBWUZGDRM	InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3	4-(4-ethoxy-3-methylbenzoyl)-1-(3-ethoxypropyl)-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one	CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C	4.5999999	3437618;5826043;7829949;7829950	PubChem:(3437618 5826043 7829949 7829950);PubChem class - safety and toxic	67108866	438.22829	667.27015625	7744_sirius_8212	8212
-1047	1	1	1	1	0.5939822606886925	-223.47811023776705	0.9999999999999999	90.76057598408006	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28111	772.8375	9647_sirius_10316	10316
-1048	1	1	1	1	0.5935642183586676	-109.61944131493895	0.9999999999999999	136.99867756977065	C20H18O4	[M + H]+	NVTXHVICBMWICL	InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3	ghl.PD_Mitscher_leg0.1254	CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4	5.0999999	5315032;71436237	COCONUT:(CNP0171388);Natural Products:(UNPD40392);PubChem:(5315032 71436237);SuperNatural:(SN00349785)	3178498	323.12822	670.7402468371391	7874_sirius_8360	8360
-1049	1	1	1	1	0.5933411891423407	-187.2006623530927	0.9989949748743717	51.91819934381006	C16H17NO5	[M + H]+	FVDNFBPSWOROKM	InChI=1S/C16H17NO5/c1-20-12-8-11(9-13-16(12)22-10-21-13)5-6-15(19)17-7-3-2-4-14(17)18/h2,4,8-9H,3,5-7,10H2,1H3	1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC2=C1OCO2)CCC(=O)N3CCC=CC3=O	1.70000005	14782641	COCONUT:(CNP0261558);Natural Products:(UNPD181628);PubChem:(14782641);SuperNatural:(SN00290460);PubMed	3178562	304.11885	535.5425	5179_sirius_5404	5404
-1050	1	1	1	1	0.5931090226073279	-71.04253084874034	0.9999999999999999	115.54133044974898	C19H25NO3	[M + H]+	LTXRLUQBZWBCGH	InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3	Belladine	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	3.5999999	441586	COCONUT:(CNP0331845);KNApSAcK:(1562);Natural Products:(UNPD96917);PubChem:(441586);SuperNatural:(SN00270370);CHEBI:(3005);KEGG:(C08518);PubMed	3178866	316.19117	328.91976562499997	2470_sirius_2543	2543
-1051	1	1	1	1	0.5929613430437334	-113.7380470403342	0.9999999999999999	101.70456165926112	C20H18O4	[M + H]+	NVTXHVICBMWICL	InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3	ghl.PD_Mitscher_leg0.1254	CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4	5.0999999	5315032;71436237	COCONUT:(CNP0171388);Natural Products:(UNPD40392);PubChem:(5315032 71436237);SuperNatural:(SN00349785)	3178498	323.12808	712.5304857921601	8721_sirius_9303	9303
-1052	1	1	1	1	0.5925891189028197	-275.7632935643609	0.9999999999999999	37.49774315137503	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.2342	596.6614428710938	6325_sirius_6669	6669
-1053	1	1	1	1	0.5925305343975623	-68.5285355609638	0.9999999999999999	76.15948875096063	C23H32O7	[M - H2O + H]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	403.21215	470.7102781677246	4145_sirius_4290	4290
-1054	1	1	1	1	0.5918603819681099	-79.63051568502192	0.9999999999999999	105.81820377329933	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24853	919.46375	11515_sirius_12350	12350
-1055	1	1	1	1	0.5918351116937873	-98.80864499135387	0.9999999999999999	114.28507643180703	C16H25NO	[M + H]+	JWOSQNYJGWMFTO	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3	null	CCCCCC=CC=CC=CC(=O)N1CCCC1	4.4000001	50994143	COCONUT:(CNP0408144);Natural Products:(UNPD173716);PubChem:(50994143);SuperNatural:(SN00386132);CHEBI:(70087);PubMed	3178594	248.20107	750.229447460637	9387_sirius_10038	10038
-1056	1	1	1	1	0.5917072144577241	-184.42825137030218	0.9984924623115576	22.47073667984	C38H70N2O2	[M + H]+	ATOADJARINWOSC	InChI=1S/C38H70N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20H,3-10,12,14-16,21-36H2,1-2H3,(H,39,41)(H,40,42)	N-(2-Oleamidoethyl)-linoleamide	CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCC=CCCCCC	13.1000004	72941508	PubChem:(72941508);PubChem class - food	134217730	587.55171	966.22125	12287_sirius_13203	13203
-1057	1	1	1	1	0.5915489331852711	-129.82943213757045	0.9999999999999999	114.5930774244021	C22H33NO	[M + H]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	328.26409	872.1500681938045	10857_sirius_11629	11629
-1058	1	1	1	1	0.5911520772114086	-308.85651298181074	0.9999999999999999	36.51304002144671	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.26495	712.6248828125	8762_sirius_9347	9347
-1059	1	1	1	1	0.5910964817894485	-278.8165558335862	0.9999999999999999	66.87696599947503	C23H35NO2	[M + H]+	CYIRNKIFROUCMA	InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3	null	CC12CCC3C(C1CCC2NCCCCCO)CCC4=C3C=CC(=C4)O	5.08746862	10473548	MeSH:(10473548);PubChem:(10473548);PubMed	70	358.27482	653.6515698242188	7504_sirius_7958	7958
-1060	1	1	1	1	0.5908376255883485	-219.25152778622063	0.9999999999999999	95.98309415077324	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26572	671.668518333435	7912_sirius_8404	8404
-1061	1	1	1	1	0.5899912551894699	-88.62642699407697	0.9999999999999999	95.65606536670464	C15H19NO3	[M + H]+	HSNHZGKSAZOEPE	InChI=1S/C15H19NO3/c1-19-14-11-12(5-7-13(14)17)6-8-15(18)16-9-3-2-4-10-16/h5-8,11,17H,2-4,9-10H2,1H3	Piperidine, 1-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-	COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)O	2.56591249	3082485;6450018;138373827	COCONUT:(CNP0211436);MeSH:(6450018);Natural Products:(UNPD70110);PubChem:(3082485 6450018 138373827);PubMed	2129990	262.14394	437.6666530696617	3706_sirius_3825	3825
-1062	1	1	1	1	0.5899875936419083	-79.62438450210455	0.9999999999999999	46.39316258044085	C14H16O5	[M + H3N + H]+	LNQGTWMAHXXWEK	InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3	null	CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C	2.5	91727361	COCONUT:(CNP0134747);Natural Products:(UNPD219904);PubChem:(91727361)	2129922	282.13423	609.964462890625	6615_sirius_6983	6983
-1063	1	1	3	3	0.5897579506959624	-126.31317170597143	0.9999999999999999	42.3660443563375	C14H19NO4	[M - H4O2 + H]+	YKJYKKNCCRKFSL	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3	anisomycin	CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O	0.899999976	2199;31549;253602;1268331;7059484;7059485;6326612;6553911;6604369;6604848;11859113;11869387;11869388;11869389;11869390;16757827;67553696;134860405	SuperNatural:(SN00263357 SN00005787 SN00005789 SN00000071 SN00296224 SN00336610 SN00005788);ZINC bio:(ZINC00000954 ZINC00402718 ZINC03871566 ZINC03871567 ZINC03871569);additional;MeSH:(253602);PubMed;NORMAN:(NS00011714);COCONUT:(CNP0205230 CNP0324095);Natural Products:(UNPD107060 UNPD134334 UNPD157818);PubChem:(2199 31549 253602 1268331 7059484 7059485 6326612 6553911 6604369 6604848 11859113 11869387 11869388 11869389 11869390 16757827 67553696 134860405);CHEBI:(338412 94762);PubChem class - bio and metabolites;KEGG:(C11281);PubChem class - safety and toxic;Training Set	87875942	230.11797	651.1151861763001	7500_sirius_7954	7954
-1064	1	1	1	1	0.5894657641777791	-36.934981888321246	0.9999999999999999	207.14770698995648	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08108	551.2575643920899	5487_sirius_5744	5744
-1065	1	11	1	1	0.5894122419109882	-113.14321727805614	0.9999999999999999	52.54178017717032	C36H40N2O6	[M + Na]+	ZWDCRRZEPLDPMM	InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.5999999	10461146;131752844	COCONUT:(CNP0222065);HMDB:(40521);Natural Products:(UNPD101978);PubChem:(10461146 131752844);SuperNatural:(SN00225970);PubChem class - bio and metabolites;MeSH:(10461146 131752844);PubMed	19955790	619.2786	805.97	10007_sirius_10717	10717
-1066	1	1	1	1	0.5891529736394031	-74.71177408766701	0.9999999999999999	93.78867719018535	C16H22O9	[M + H]+	YQZGDKAOATWZIG	InChI=1S/C16H22O9/c17-4-9(8-1-2-10-11(3-8)24-7-23-10)6-22-16-15(21)14(20)13(19)12(5-18)25-16/h1-3,9,12-21H,4-7H2	null	C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)CO)O)O)O	-1.20000005	24066894;38347233;38347240;74208358;133561935	COCONUT:(CNP0202836);KNApSAcK:(41021);Natural Products:(UNPD100011);PubChem:(24066894 38347233 38347240 74208358 133561935);SuperNatural:(SN00028499 SN00028500);ZINC bio:(ZINC31155896 ZINC31155902);additional	3710994	359.13423	274.213125	1659_sirius_1701	1701
-1067	1	1	1	1	0.5890386526029211	-264.90087503074136	0.9999999999999999	32.28835025428329	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.2307	834.133360977173	10347_sirius_11085	11085
-1068	1	1	3	3	0.5887333235038388	-10.268907327130293	0.9999999999999999	70.55088704877849	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18093	364.395	2936_sirius_3021	3021
-1069	1	1	1	1	0.5885835970496123	-39.990723412638324	0.9999999999999999	66.9720518920216	C20H28O10	[M + H3N + H]+	SPPBRWREFFNMBW	InChI=1S/C20H28O10/c1-20(27,9-14(21)22)10-15(23)29-11-13-16(24)17(25)18(26)19(30-13)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,24-27H,7-11H2,1H3,(H,21,22)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCCC2=CC=CC=C2)O)O)O)O	-1.10000002	57509306	COCONUT:(CNP0060110 CNP0351493);Natural Products:(UNPD202201);PubChem:(57509306);SuperNatural:(SN00041437 SN00041438);ZINC bio:(ZINC72319878 ZINC72319879)	3186690	446.20263	359.33663486480714	2875_sirius_2960	2960
-1070	1	1	1	1	0.5880529002922986	-68.53412708536588	0.9999999999999999	61.716736015271266	C13H14O4	[M + H3N + H]+	OLBAYJUQWFSQAY	InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3	4-Allylcatechol diacetate	CC(=O)OC1=C(C=C(C=C1)CC=C)OC(=O)C	2.75153971	166872	COCONUT:(CNP0298074);Natural Products:(UNPD224996);PubChem:(166872);PubMed;ZINC bio:(ZINC01220007)	2138178	252.12315	604.1397541320183	6481_sirius_6837	6837
-1071	1	1	2	10	0.587911337696559	-33.84798792620227	0.870854271356784	116.54315452641671	C27H49O12P	[M + H]+	SAHCQBPGXQFTRA	InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)	1-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1''-myo-inositol)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	1.79999995	9873385;11124828;45359145;52928605;101628721;121596221;133554316;138258356	COCONUT:(CNP0086781 CNP0167721);Natural Products:(UNPD13816);PubChem:(9873385 11124828 45359145 52928605 101628721 121596221 133554316 138258356);SuperNatural:(SN00234044);CHEBI:(133080 133077);Training Set	3194914	597.3044	708.005625	8612_sirius_9184	9184
-1072	1	1	3	3	0.5876946672382665	-71.63783066917362	0.9999999999999999	165.33976854954992	C11H19NO9	[M - H4O2 + H]+	SQVRNKJHWKZAKO	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)	sialate	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	-3.5	906;8565;1549083;1549084;656387;163606;1807422;1807423;439197;444885;445063;445727;5702294;5748928;7569151;7048541;7048542;7059664;7059665;7092679;7092680;7092682;7173825;7173826;7173827;7173828;7173829;6398955;6560216;6560217;6857396;6992095;9796621;10936453;15560310;15560313;15560315;15560316;11869440;11876106;11876107;11876108;11908613;11908614;11370291;16758151;17757261;20843073;20843074;21983255;26470719;26470722;26470725;24801877;36690637;40429907;42553514;42553516;42553518;42553520;44120039;44338934;45933901;49819355;54319848;54319849;58545373;57731046;59254280;57859521;59331135;59331136;58964108;58341444;58392620;58402931;67604154;68257483;68260278;68315779;71650744;70643192;70666785;71299579;71309578;71312959;70979316;89869240;89869500;89869501;89869502;91330931;95566316;91442753;96562275;101042643;102004932;102025734;101239392;101239394;101239396;102145501;101798043;102405718;102405721;102405722;102601670;102602074;117937408;124040735;122374560;123438092;124490223;126963458;130267610;130330497;129629646;129672250;133688898;133688899;134689626;132187635;135053795;135055138;134973249;139025112;139026067;138111658;139256539	HMDB:(230 773);PubChem class - food;SuperNatural:(SN00007312 SN00006008 SN00388386 SN00006162 SN00003473 SN00226641 SN00229931 SN00283667);ZINC bio:(ZINC01532591 ZINC02586055 ZINC03793840 ZINC03870085 ZINC03870086 ZINC03875865 ZINC03977756 ZINC04081651 ZINC04175578);additional;MeSH:(906 439197 444885 445063 656387);Plantcyc:(CPD0-1122 CPD0-1123);PubMed;NORMAN:(NS00015107);COCONUT:(CNP0140848 CNP0156538);KNApSAcK:(19584);Natural Products:(UNPD111906 UNPD183114 UNPD155449 UNPD175710);PubChem:(906 8565 1549083 1549084 656387 163606 1807422 1807423 439197 444885 445063 445727 5702294 5748928 7569151 7048541 7048542 7059664 7059665 7092679 7092680 7092682 7173825 7173826 7173827 7173828 7173829 6398955 6560216 6560217 6857396 6992095 9796621 10936453 15560310 15560313 15560315 15560316 11869440 11876106 11876107 11876108 11908613 11908614 11370291 16758151 17757261 20843073 20843074 21983255 26470719 26470722 26470725 24801877 36690637 40429907 42553514 42553516 42553518 42553520 44120039 44338934 45933901 49819355 54319848 54319849 58545373 57731046 59254280 57859521 59331135 59331136 58964108 58341444 58392620 58402931 67604154 68257483 68260278 68315779 71650744 70643192 70666785 71299579 71309578 71312959 70979316 89869240 89869500 89869501 89869502 91330931 95566316 91442753 96562275 101042643 102004932 102025734 101239392 101239394 101239396 102145501 101798043 102405718 102405721 102405722 102601670 102602074 117937408 124040735 122374560 123438092 124490223 126963458 130267610 130330497 129629646 129672250 133688898 133688899 134689626 132187635 135053795 135055138 134973249 139025112 139026067 138111658 139256539);CHEBI:(58770 45744 17012 139252 58705 61599 49026 35418);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19910 C19909 C00270);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD0-1122 CPD0-1123)	17435650430	274.09262	76.663095703125	460_sirius_470	470
-1073	1	1	2	2	0.5876658733980618	-18.321554323496972	0.9999999999999999	106.32227436036456	C18H26O10	[M + H3N + H]+	WOGBNISMMIOPAZ	InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2	Benzyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O	-1.69077206	131248;14730864;71511240;90469679;102195016	HMDB:(41190);SuperNatural:(SN00157819 SN00161532 SN00020045 SN00235497 SN00020044 SN00377047 SN00020047 SN00020046);ZINC bio:(ZINC13376358 ZINC13376359 ZINC13376360 ZINC13376361);MeSH:(131248);Plantcyc:(CPD-14734);PubMed;COCONUT:(CNP0394882);KNApSAcK:(32760);Natural Products:(UNPD50040 UNPD157446 UNPD173333 UNPD221999);PubChem:(131248 14730864 71511240 90469679 102195016);CHEBI:(136548);PubChem class - bio and metabolites;Biocyc:(CPD-14734)	20097150	420.18713	245.24891276359557	1269_sirius_1303	1303
-1074	1	1	1	1	0.587569770991366	-7.461736990020503	0.9999999999999999	107.27770941491094	C14H20O7	[M + H3N + H]+	ILRCGYURZSFMEG	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2	Rhodosin	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O	-0.369135708	159278;440895;4961358;5321084;10542306;12314920;21123711;42433494;42433491;42433492;42433493;57997978;70943558;70943580;89616970;94005082;94005083;94005084;94005085;101902326;118948921;121481481;124300735;124302102;134694866	SuperNatural:(SN00013906 SN00304616);ZINC bio:(ZINC06092865 ZINC44699912 ZINC44699914 ZINC44699916 ZINC44699918);additional;MeSH:(159278);Plantcyc:(CPD-13354);PubMed;COCONUT:(CNP0273681);KNApSAcK:(31274);Natural Products:(UNPD135410 UNPD101141 UNPD81357);PubChem:(159278 440895 4961358 5321084 10542306 12314920 21123711 42433494 42433491 42433492 42433493 57997978 70943558 70943580 89616970 94005082 94005083 94005084 94005085 101902326 118948921 121481481 124300735 124302102 134694866);CHEBI:(9009);PubChem class - bio and metabolites;KEGG:(C06046);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-13354)	87746934	318.15542	198.67431816130875	849_sirius_874	874
-1075	1	1	1	1	0.5874911664424586	-75.0824148873526	0.9999999999999999	168.010751472823	C21H22O5	[M + H]+	UIWUAELYQAENKN	InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3	6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4	4.5	51136584;52326143;52326144;52326145;52326146;53438828;131751072	COCONUT:(CNP0198932);HMDB:(30716);Natural Products:(UNPD32946 UNPD100188 UNPD222339);PubChem:(51136584 52326143 52326144 52326145 52326146 53438828 131751072);SuperNatural:(SN00039439 SN00039438 SN00039436 SN00039437);ZINC bio:(ZINC49601694 ZINC49601697 ZINC49601699 ZINC49601700);additional;PubChem class - bio and metabolites;Training Set	20504586	355.15439	569.58765625	5792_sirius_6085	6085
-1076	1	1	1	1	0.5864391856322642	-163.79394537534333	0.9999999999999999	79.1587402312453	C14H17NO6	[M + H]+	WFTHOCDLKYPFJX	InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)	null	CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)O)C(=O)COC	1.10000002	99937666;99937667;117065479	NORMAN:(NS00008405);Training Set;PubChem:(99937666 99937667 117065479)	278530	296.11369	248.35958496093753	1299_sirius_1333	1333
-1077	1	6	1	3	0.5863528612230069	-110.32530415585282	0.01407035175879397	12.817940532496642	C18H31NO2	[M + K]+	PLAZAZSYDFEYMV	InChI=1S/C18H31NO2/c1-4-7-14-21-18-10-8-17(9-11-18)12-15-20-16-13-19(5-2)6-3/h8-11H,4-7,12-16H2,1-3H3	2-((p-Butoxyphenethyl)oxy)triethylamine	CCCCOC1=CC=C(C=C1)CCOCCN(CC)CC	4.0	213810	PubChem:(213810);PubChem class - safety and toxic	67108866	332.19761	283.2015625	1784_sirius_1830	1830
-1078	1	1	1	1	0.585753025693909	-192.478552923543	0.9999999999999999	151.85559048904477	C25H39NO	[M + H]+	YJWLCIANOBCQGW	InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyllinoleamide	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	68742556;77547621	COCONUT:(CNP0336837);Natural Products:(UNPD230480);PubChem:(68742556 77547621);PubMed	2129986	370.31093	978.4188281249999	12445_sirius_13385	13385
-1079	1	1	1	1	0.5853448573192752	-36.98841663399497	0.9999999999999999	65.11179917666017	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17579	574.6792968750001	5899_sirius_6200	6200
-1080	1	1	1	1	0.5850967784307052	-187.98591732976342	0.9999999999999999	63.43316636996466	C14H15NO4	[M + H]+	YGGASQPEKIGCKJ	InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2	3-Benzo[1,3]dioxol-5-yl-1-morpholin-4-yl-propenone	C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3	1.37792778	1628323;682144;682145	COCONUT:(CNP0117006);PubChem class - safety and toxic;PubChem:(1628323 682144 682145);PubMed	69206082	262.10758	433.25329650878905	3643_sirius_3760	3760
-1081	1	1	3	3	0.584744600470343	-8.249609523046557	0.9999999999999999	97.17201347800058	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18085	369.96000000000004	3001_sirius_3089	3089
-1082	1	1	1	1	0.583741665145163	-59.494877430710034	0.9999999999999999	83.51174333426553	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12265	708.8712158203125	8615_sirius_9187	9187
-1083	1	2	1	2	0.5826478623023681	-10.910233031310725	0.11959798994974875	15.926430447051185	C10H14N5O7P	[M + H]+	UDMBCSSLTHHNCD	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)	Phosaden	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N	-2.52502775	224;6083;515384;34768;1549370;1549371;83862;638042;644264;1780944;446048;3450688;5742864;3482394;5316444;12163610;12358354;12358355;10915407;15938965;16760266;16397049;25074416;40459109;40467049;40469468;42609785;45358029;44348067;46874558;46875232;57358045;57461573;60046036;59112131;57879893;57879902;57994455;58165917;92144436;102195238;102495638;122197642;139025050;139025108	HMDB:(45);SuperNatural:(SN00298528 SN00051430 SN00064236 SN00064343 SN00050552 SN00006216 SN00064237 SN00296188 SN00005643 SN00344240);ZINC bio:(ZINC01571045 ZINC01842158 ZINC02126310 ZINC03201889 ZINC03201891 ZINC03201893 ZINC03830180 ZINC03860156 ZINC03977897 ZINC08613167 ZINC13518964);additional;HSDB:(61-19-8);MeSH:(224 6083 34768 515384 12358354);Plantcyc:(AMP CPD0-1139);PubMed;NORMAN:(NS00013345);COCONUT:(CNP0216781 CNP0360343 CNP0398828);KNApSAcK:(19347);Natural Products:(UNPD130030 UNPD151359 UNPD182285);PubChem:(224 6083 515384 34768 1549370 1549371 83862 638042 644264 1780944 446048 3450688 5742864 3482394 5316444 12163610 12358354 12358355 10915407 15938965 16760266 16397049 25074416 40459109 40467049 40469468 42609785 45358029 44348067 46874558 46875232 57358045 57461573 60046036 59112131 57879893 57879902 57994455 58165917 92144436 102195238 102495638 122197642 139025050 139025108);CHEBI:(16027 456215 95121);PubChem class - bio and metabolites;KEGG:(C00020);PubChem class - safety and toxic;YMDB:(97);Training Set;PubChem class - drug;Biocyc:(SMA-0000085 AMP CPD0-1139)	121629566	348.07085	63.45440826416015	237_sirius_245	245
-1084	1	1	1	1	0.582629377161268	-36.11447536588133	0.9999999999999999	157.9730896500268	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30538	830.0016443252564	10303_sirius_11039	11039
-1085	1	1	1	1	0.5823918502298144	-323.89350935622116	0.9999999999999999	69.2457422696866	C28H35NO5	[M + H]+	PWBHLTXQQFXZOH	InChI=1S/C28H35NO5/c1-4-34-23-11-6-5-9-21(23)27-22-10-7-8-16-28(22,31)17-18-29(27)26(30)15-13-20-12-14-24(32-2)25(19-20)33-3/h5-6,9,11-15,19,22,27,31H,4,7-8,10,16-18H2,1-3H3	3-(3,4-dimethoxyphenyl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	CCOC1=CC=CC=C1C2C3CCCCC3(CCN2C(=O)C=CC4=CC(=C(C=C4)OC)OC)O	4.5999999	3551457;5858487;6576469;16399709;71964102;124385583;124405206;127254191	COCONUT:(CNP0262987);PubChem:(3551457 5858487 6576469 16399709 71964102 124385583 124405206 127254191);SuperNatural:(SN00082358);ZINC bio:(ZINC08917862)	3153922	466.25945	818.7975	10173_sirius_10901	10901
-1086	1	1	1	1	0.5823295530797177	-8.884342058915953	0.9994974874371858	30.342312136589356	C10H13N5O4	[M + H]+	OIRDTQYFTABQOQ	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)	Adenocor	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N	-1.8441714	191;21704;60961;96368;102198;638036;644174;160739;171798;447270;447916;448374;448378;450776;453548;466397;5702004;7000182;7040251;7048607;5232242;6420052;6552084;6560357;10539954;10611929;6713976;10754484;10778501;12358319;12358320;12358321;12358322;12358325;12358335;10890867;10923602;10924111;10945502;10978491;11032861;11097670;11129405;11807674;10492175;21580289;21603567;22816614;22864552;23279550;23424823;24031035;24773269;42626774;44400560;54152452;54732806;53346513;53384930;57483912;57636736;59099798;58922336;59460532;59848323;69866322;71738110;71776184;71056489;70889269;71313037;89954368;101001971;100935583;100958904;101917632;101944188;101944189;118082104;122654941;121484514;121486812;123570113;123223819;129712279;134613125;131883911;131883912;135537873;134972038;136735805;136823423;139025871	HMDB:(50 14340);SuperNatural:(SN00001939 SN00275756 SN00383379 SN00155863 SN00002819 SN00369880);ZINC bio:(ZINC00970363 ZINC02047403 ZINC02169830 ZINC03201876 ZINC03201878 ZINC03830178 ZINC03830179 ZINC03978047 ZINC03978049 ZINC04048240 ZINC08580514);additional;HSDB:(5536-17-4 58-61-7);MeSH:(21704 60961 96368 102198 160739 447916);Plantcyc:(ADENOSINE);PubMed;NORMAN:(NS00010570);COCONUT:(CNP0009405 CNP0216822);KNApSAcK:(7444);Natural Products:(UNPD39215 UNPD128026 UNPD50018 UNPD145255 UNPD166075);PubChem:(191 21704 60961 96368 102198 638036 644174 160739 171798 447270 447916 448374 448378 450776 453548 466397 5702004 7000182 7040251 7048607 5232242 6420052 6552084 6560357 10539954 10611929 6713976 10754484 10778501 12358319 12358320 12358321 12358322 12358325 12358335 10890867 10923602 10924111 10945502 10978491 11032861 11097670 11129405 11807674 10492175 21580289 21603567 22816614 22864552 23279550 23424823 24031035 24773269 42626774 44400560 54152452 54732806 53346513 53384930 57483912 57636736 59099798 58922336 59460532 59848323 69866322 71738110 71776184 71056489 70889269 71313037 89954368 101001971 100935583 100958904 101917632 101944188 101944189 118082104 122654941 121484514 121486812 123570113 123223819 129712279 134613125 131883911 131883912 135537873 134972038 136735805 136823423 139025871);CHEBI:(95180 45327 140569 46515 93913 16335);PubChem class - bio and metabolites;KEGG:(C00212);PubChem class - safety and toxic;YMDB:(58);Training Set;PubChem class - drug;Biocyc:(SMA-0000369 CPD-13918 ADENOSINE)	121629566	268.10438	75.72543645858765	463_sirius_473	473
-1087	1	1	1	1	0.582279153482306	-224.69869793795482	0.9969849246231154	40.19455471429357	C26H35NO8	[M + H]+	YELKLSIRFNKMFQ	InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3	Veronamine, (-)	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O	2.0	421848;10458254;131877051	COCONUT:(CNP0161846);Natural Products:(UNPD169813);PubChem:(421848 10458254 131877051);SuperNatural:(SN00279225)	3178498	490.24478	198.925	857_sirius_882	882
-1088	1	2	1	1	0.58224467580467	-18.402349021510513	0.9999999999999999	62.14528700011891	C15H22O8	[M + H3N + H]+	ZZDVZVBAZHPHLY	InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3	null	COC1=C(C=CC(=C1)CCO)OC2C(C(C(C(O2)CO)O)O)O	-0.382202357	23815379;90960423	COCONUT:(CNP0322853);Natural Products:(UNPD94291);PubChem:(23815379 90960423);SuperNatural:(SN00028596);ZINC bio:(ZINC31156641);Training Set;PubMed	3203138	348.16577	216.4512109375	973_sirius_1000	1000
-1089	1	2	1	1	0.5818004864082507	-75.53669082092745	0.9999999999999999	69.60565300891392	C12H22O8	[M + H3N + H]+	OVNFSNIMZQLEGY	InChI=1S/C12H22O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-17H,2-4H2,1H3	null	CC1C(CCC(O1)O)OC2C(C(C(C(O2)CO)O)O)O	-1.36912704	""	COCONUT:(CNP0233295);Natural Products:(UNPD13737);SuperNatural:(SN00290941)	3178496	312.16593	235.656875	1185_sirius_1216	1216
-1090	1	1	1	1	0.5817844118463776	-10.983846593724813	0.9999999999999999	59.940695952461994	C26H28O16	[M + H]+	YNMFDPCLPIMRFD	InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2	Peltatoside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	-1.70000005	5315208;5484066;13887800;22524612;44584495;44119900;44259093;44259139;44259141;96327579;101630467;102316879;129354321;129354322;129448122;129448123;129448124;129448125	HMDB:(40488);SuperNatural:(SN00240055 SN00290388 SN00169064 SN00039942 SN00259803 SN00300559 SN00242594);ZINC bio:(ZINC67903526);additional;MeSH:(5484066);PubMed;NORMAN:(NS00051351);COCONUT:(CNP0279091);KNApSAcK:(5394);Natural Products:(UNPD21446 UNPD178338 UNPD12408 UNPD155928 UNPD14535 UNPD34416);PubChem:(5315208 5484066 13887800 22524612 44584495 44119900 44259093 44259139 44259141 96327579 101630467 102316879 129354321 129354322 129448122 129448123 129448124 129448125);CHEBI:(139468);PubChem class - bio and metabolites;Training Set	20766846	597.14628	288.0188879394532	1857_sirius_1906	1906
-1091	1	1	1	1	0.5814327410256972	-226.78534293714353	0.9396984924623116	83.97312268284087	C15H19NO6	[M + H]+	GGHSWVWWERTCTE	InChI=1S/C15H19NO6/c1-10(17)22-14-12(19-2)8-11(9-13(14)20-3)15(18)16-4-6-21-7-5-16/h8-9H,4-7H2,1-3H3	N-(4-Acetoxy-3,5-dimethoxybenzoyl)morpholine	CC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC	0.699999988	3047876	PubChem:(3047876);PubChem class - safety and toxic	67108866	310.12907	319.8040625	2337_sirius_2405	2405
-1092	1	1	1	1	0.5813547371323884	-94.25003998243504	0.9999999999999999	65.73470084599978	C18H13NO5	[M + H]+	VQQFBJIXIQOSBS	InChI=1S/C18H13NO5/c1-21-12-4-3-8-9(16(12)22-2)5-11-14-10(18(20)19-11)6-13-17(15(8)14)24-7-23-13/h3-6H,7H2,1-2H3,(H,19,20)	null	COC1=C(C2=CC3=C4C(=CC5=C(C4=C2C=C1)OCO5)C(=O)N3)OC	3.0999999	14887322	COCONUT:(CNP0123482);Natural Products:(UNPD3086);PubChem:(14887322);PubMed	2129986	324.08712	545.5266727089881	5371_sirius_5612	5612
-1093	1	1	1	1	0.5800552622612603	-236.4922250306787	0.9999999999999999	124.0827003877481	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22744	865.1018750000001	10776_sirius_11546	11546
-1094	1	2	1	1	0.5799514654216806	-45.55085320216298	0.9999999999999999	112.30898295352421	C21H30O12	[M + H3N + H]+	ZTGXAUYTWLORRH	InChI=1S/C21H30O12/c1-3-4-10-5-11(29-2)14(23)12(6-10)32-19-17(26)16(25)15(24)13(33-19)7-30-20-18(27)21(28,8-22)9-31-20/h3,5-6,13,15-20,22-28H,1,4,7-9H2,2H3	null	COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.29999995	10838243	COCONUT:(CNP0289763);Natural Products:(UNPD159059);PubChem:(10838243);SuperNatural:(SN00280229)	3178498	492.2081	355.57242187500003	2818_sirius_2901	2901
-1095	1	1	2	2	0.5798477226023303	-107.60650104613327	0.9999999999999999	69.3761612081312	C19H27NO3	[M + H]+	KIFSWRNTGICWRI	InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-11-19(22)20-15-16-12-13-17(21)18(14-16)23-2/h1,12-14,21H,4-11,15H2,2H3,(H,20,22)	N-Vanillyl-10-undecynamide	COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCC#C)O	4.19999981	3032050	PubChem class - safety and toxic;PubChem:(3032050);PubMed	67108930	318.2071	592.1812500000001	6283_sirius_6625	6625
-1096	1	1	1	1	0.5798058356342937	-391.48319186150786	0.9999999999999999	34.6062303617622	C29H32N2O7	[M + H]+	NOHDIBNMFNLOAX	InChI=1S/C29H32N2O7/c1-4-6-17-36-24-12-14-25(15-13-24)37-20-28(32)31-30-19-21-7-16-26(27(18-21)35-5-2)38-29(33)22-8-10-23(34-3)11-9-22/h7-16,18-19H,4-6,17,20H2,1-3H3,(H,31,32)	4-{[(4-butoxyphenoxy)acetyl]carbonohydrazonoyl}-2-ethoxyphenyl 4-methoxybenzoate	CCCCOC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OC)OCC	5.80000019	3874514;5943827;9639820	PubChem:(3874514 5943827 9639820);PubChem class - safety and toxic	67108866	521.22874	571.8223437500001	5832_sirius_6126	6126
-1097	1	1	1	1	0.5797744769797348	-42.741277774604995	0.9999999999999999	51.27431060673692	C31H28O13	[M + H]+	BWMUGBQOGNGHRB	InChI=1S/C31H28O13/c1-41-21-10-14(2-8-17(21)34)3-9-24(37)44-31-29(40)27(38)23(13-32)43-30(31)26-19(36)12-22-25(28(26)39)18(35)11-20(42-22)15-4-6-16(33)7-5-15/h2-12,23,27,29-34,36,38-40H,13H2,1H3	Vitexin 2''''-O-(E)-ferulate	COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O	2.5	44257684;102147858	PubChem:(44257684 102147858);KNApSAcK:(6303)	18	609.16147	406.65532226562505	3397_sirius_3509	3509
-1098	1	1	3	3	0.5792894186405806	-63.66684056086109	0.9999999999999999	98.30314790290831	C19H22O10	[M + H]+	KFJNVVJUICKJEQ	InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3	Aloenin	CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O	0.0	162305;5317653;9931365;13984205;124578087;124578088	SuperNatural:(SN00013895 SN00019935 SN00160262 SN00019933 SN00354418 SN00311165 SN00019936 SN00019934);ZINC bio:(ZINC06070013 ZINC13335249 ZINC13335251 ZINC13335252 ZINC13335253);additional;MeSH:(162305);Plantcyc:(CPD-11557);PubMed;NORMAN:(NS00030381);COCONUT:(CNP0154607);Natural Products:(UNPD89340 UNPD151079 UNPD193874);PubChem:(162305 5317653 9931365 13984205 124578087 124578088);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-11557)	20899910	411.12942	224.3546875	1052_sirius_1082	1082
-1099	1	1	2	2	0.5792518490627871	-7.3662166206562665	0.9999999999999999	161.46894264298575	C21H36O4	[M + H]+	GGJRAQULURVTAJ	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3	1-Monolinolenin	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.27316475	86742;5872092;5317746;5367328;9884879;53480979;71728430;92477703;92477704;124511007;124305059;124306178	HMDB:(11570);SuperNatural:(SN00011284 SN00011285 SN00157493);ZINC bio:(ZINC04557122 ZINC04557123);additional;PubMed;NORMAN:(NS00013704);COCONUT:(CNP0121104);Natural Products:(UNPD47725);PubChem:(86742 5872092 5317746 5367328 9884879 53480979 71728430 92477703 92477704 124511007 124305059 124306178);CHEBI:(75577 75610 75576 75575);PubChem class - bio and metabolites;Training Set	20766826	353.26908	664.9627669620513	7690_sirius_8155	8155
-1100	1	1	1	1	0.5791239856858961	-39.19767744735867	0.9999999999999999	55.43812333655262	C19H32O7	[M + H3N + H]+	NYLNHNDMNOPWAZ	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.300000012	14135394;14135395;38346950;38346955;38346961;45359543;102383041;129316615;133561794;133562831	HMDB:(40668);SuperNatural:(SN00028467 SN00028470 SN00028468 SN00028469);ZINC bio:(ZINC31155664 ZINC31155668 ZINC31155673 ZINC31155678);additional;MeSH:(14135394 14135395 38346961 133562831);PubMed;COCONUT:(CNP0212324);KNApSAcK:(32794);Natural Products:(UNPD11219 UNPD118626 UNPD152372);PubChem:(14135394 14135395 38346950 38346955 38346961 45359543 102383041 129316615 133561794 133562831);PubChem class - bio and metabolites;Training Set	20504670	390.2497	354.55625000000003	2803_sirius_2886	2886
-1101	1	1	1	1	0.5791008754314809	-38.31455361726071	0.9999999999999999	169.525015179709	C19H30O7	[M + H]+	SZOPSAFLRCYJCX	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.0	9820702;21630888;38346679;38346683;44715458;101641608;101641609;101449893;131752058	COCONUT:(CNP0289995);HMDB:(36822);KNApSAcK:(45497);Natural Products:(UNPD212116 UNPD226631 UNPD159381 UNPD163094 UNPD209743 UNPD209886 UNPD39453);PubChem:(9820702 21630888 38346679 38346683 44715458 101641608 101641609 101449893 131752058);SuperNatural:(SN00028433 SN00028431 SN00028430 SN00028432);CHEBI:(141407);ZINC bio:(ZINC31155429 ZINC31155433 ZINC31155438 ZINC31155443);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609898618	371.20693	322.4975	2364_sirius_2433	2433
-1102	1	1	1	1	0.578859279519346	-45.28513688698884	0.9999999999999999	55.83719246437542	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18901	620.1448046875	6820_sirius_7210	7210
-1103	1	1	1	1	0.5782137104015573	-66.10042842521355	0.9999999999999999	55.941738506722636	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15997	528.2971044921876	5008_sirius_5218	5218
-1104	1	1	1	1	0.5775231516581324	-40.68788568830941	0.9999999999999999	60.404529302704425	C19H21NO4	[M + H]+	OKMGPBABYTWQIW	InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)	null	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC	3.2839551	84366397;137319023	COCONUT:(CNP0120429);Natural Products:(UNPD229669);PubChem:(84366397 137319023);KEGG Mine	8592064514	328.15516	486.81375	4356_sirius_4518	4518
-1105	1	1	1	1	0.5774388169639183	-56.73024171521294	0.9999999999999999	62.94088476225195	C16H17NO5	[M + H]+	JJKQRSNEGCOSOC	InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3	1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O	1.70000005	15463390;73195532	COCONUT:(CNP0223539);KNApSAcK:(36572);Natural Products:(UNPD181038);PubChem:(15463390 73195532);SuperNatural:(SN00292041);KEGG Mine	8593113106	304.11867	332.7784375	2521_sirius_2595	2595
-1106	1	2	1	1	0.5771484989560288	-10.982766359619372	0.9999999999999999	159.81309063457135	C27H48O9	[M + H3N + H]+	LBHUIJRTHBBWHP	InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O	4.0	5320254;15236084;44631961;45782860;46905227;89512532;98065610	COCONUT:(CNP0155394);Natural Products:(UNPD21851 UNPD71144 UNPD176613);PubChem:(5320254 15236084 44631961 45782860 46905227 89512532 98065610);SuperNatural:(SN00030904 SN00257930 SN00030905 SN00030902 SN00310609 SN00163406 SN00030903);ZINC bio:(ZINC35271049 ZINC35271052 ZINC35271055 ZINC35271058);Training Set	3203074	534.36453	782.0099333178997	9771_sirius_10459	10459
-1107	1	1	1	1	0.5756910353084027	-89.98885928923283	0.9999999999999999	65.33216051569975	C15H9NO3	[M + H]+	QUPVURNJBGAEQX	InChI=1S/C15H9NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-7H,16H2	1-Aminoanthraquinone-2-carboxaldehyde	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C=O)N	2.20000005	22849	COCONUT:(CNP0031315);PubChem:(22849);SuperNatural:(SN00123529);ZINC bio:(ZINC03844880)	3153922	252.06581	461.55840332031244	4022_sirius_4160	4160
-1108	1	1	1	1	0.5747890648964187	-146.86283632103283	0.9999999999999999	52.5996483367243	C15H21NO3	[M + H]+	UANQOYWHAIDBHZ	InChI=1S/C15H21NO3/c1-18-14-4-3-12(11-15(14)19-2)5-8-16-9-6-13(17)7-10-16/h3-4,11H,5-10H2,1-2H3	Oprea1_003798	COC1=C(C=C(C=C1)CCN2CCC(=O)CC2)OC	2.01653647	199010;7405115	PubChem:(199010 7405115);PubChem class - safety and toxic	67108866	264.15971	435.4495795734972	3666_sirius_3784	3784
-1109	1	1	1	1	0.5743228899412088	-89.11531690421178	0.9999999999999999	117.51481766570573	C13H16O2	[M + H]+	FLSIHRBYEUUNFL	InChI=1S/C13H16O2/c1-4-6-10-8-12(15-3)9-11(7-5-2)13(10)14/h4-5,8-9,14H,1-2,6-7H2,3H3	Oprea1_103376	COC1=CC(=C(C(=C1)CC=C)O)CC=C	3.70000005	96532	PubChem class - safety and toxic;PubChem:(96532);PubMed	67108930	205.12264	670.8125	7819_sirius_8298	8298
-1110	1	1	1	1	0.5743165665544204	-180.34293487828967	0.9999999999999999	155.67333432478367	C23H35NO2	[M + H]+	CYIRNKIFROUCMA	InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3	null	CC12CCC3C(C1CCC2NCCCCCO)CCC4=C3C=CC(=C4)O	5.08746862	10473548	MeSH:(10473548);PubChem:(10473548);PubMed	70	358.27451	582.19015625	6074_sirius_6403	6403
-1111	1	1	1	1	0.5741133320491922	-77.99973880896576	0.9999999999999999	156.26752267394593	C16H27NO	[M + H]+	BIALAUUMSWBKIU	InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E,8Z-trienoic acid isobutylamide	CCCC=CCCC=CC=CC(=O)NCC(C)C	4.5	15609889;15609890;53344166;71339374	COCONUT:(CNP0258229);Natural Products:(UNPD80521);PubChem:(15609889 15609890 53344166 71339374);SuperNatural:(SN00375426);PubMed	3178562	250.21656	799.1851616692934	9942_sirius_10649	10649
-1112	1	1	2	2	0.5738854252895534	-43.218034206956055	0.9999999999999999	225.1530910022758	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08113	716.5675	8850_sirius_9444	9444
-1113	1	1	2	2	0.5737783446847672	-36.633585507490835	0.9999999999999999	228.26738032213552	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08111	701.6212499999999	8477_sirius_9037	9037
-1114	1	1	1	1	0.5737000074810971	-209.44975219102994	0.9999999999999999	78.0737351479523	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.27968	685.245	8201_sirius_8736	8736
-1115	1	1	1	1	0.5730560435921926	-41.399058995519546	0.9999999999999999	58.469745711095854	C12H13NO5	[M - H2O + H]+	IHAMOIOWKITHQZ	InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	null	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC(=O)O	0.660006285	10131194;21257164;67047737;129686281	COCONUT:(CNP0016305);HMDB:(39102);PubChem:(10131194 21257164 67047737 129686281);PubChem class - bio and metabolites	18874378	234.07639	303.13749999999993	2109_sirius_2166	2166
-1116	1	1	1	1	0.5728191554335008	-34.926210199026954	0.9999999999999999	201.57643258903377	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.0811	545.3771093749999	5376_sirius_5617	5617
-1117	1	1	1	1	0.5722537279594445	-210.97699778707184	0.011055276381909547	49.69324029194945	C34H38N2O10	[M - H2O + H]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	617.24985	575.2525	5919_sirius_6223	6223
-1118	1	2	1	1	0.5716975652979578	-133.35591500074122	0.9999999999999999	58.387255608055966	C22H30O12	[M + H3N + H]+	HFZBICMTUYIVRU	InChI=1S/C22H30O12/c1-22(30,9-16(24)25)10-17(26)32-11-15-18(27)19(28)20(29)21(34-15)33-13-6-5-12(4-3-7-23)8-14(13)31-2/h3-6,8,15,18-21,23,27-30H,7,9-11H2,1-2H3,(H,24,25)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CCO)OC)O)O)O)O	-1.5	125416235;125416236;129008986	COCONUT:(CNP0184443);Training Set;PubChem:(125416235 125416236 129008986)	2113538	504.20824	406.8765625	3399_sirius_3512	3512
-1119	1	1	1	1	0.5716351655258676	-7.088082072023683	0.9999999999999999	184.42274142480426	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27938	906.2643401505263	11314_sirius_12125	12125
-1120	1	1	1	1	0.5715010004376427	-101.56003112435329	0.9999999999999999	84.1382646059239	C18H19NO3	[M + H]+	QSHSRHRDAVWDHM	InChI=1S/C18H19NO3/c1-22-17-13-15(7-9-16(17)20)8-10-18(21)19-12-11-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3,(H,19,21)	null	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=CC=C2)O	3.29702163	11162295;66641426;134186868	COCONUT:(CNP0182808);Natural Products:(UNPD176651);PubChem:(11162295 66641426 134186868);PubMed	2129986	298.14452	505.08455322265627	4604_sirius_4786	4786
-1121	1	1	1	1	0.5706340192698535	-67.97898821097077	0.9999999999999999	78.34942842103139	C23H32O7	[M + H3N + H]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	438.24931	470.6972377133369	4142_sirius_4287	4287
-1122	1	1	1	1	0.5705342247855	-260.85189137932156	0.0	57.17516042318174	C18H21NO7	[M + H]+	SQXBIMXUPKOHRS	InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3	CBMicro_021977	COC1=CC(=CC(=C1OC)OC)C2C(=CNC=C2C(=O)OC)C(=O)OC	1.70000005	607385	COCONUT:(CNP0135526);PubChem:(607385);PubMed	2097218	364.13949	462.6787426757812	4048_sirius_4187	4187
-1123	1	1	2	2	0.57042231458162	-136.3145500020633	0.9999999999999999	133.42139119131832	C20H27NO4	[M + H]+	HXLAFSUPPDYFEO	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3	Bevantolol	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	3.47339821	2372;13591018;36688219;36690918;36690919;134229286	COCONUT:(CNP0021693);HMDB:(15409);PubChem:(2372 13591018 36688219 36690918 36690919 134229286);CHEBI:(238698 59185 59184);ZINC bio:(ZINC01542891 ZINC01719652);PubChem class - bio and metabolites;MeSH:(2372);PubMed;PubChem class - drug	52437102	346.20135	375.03	3045_sirius_3133	3133
-1124	1	1	1	1	0.5702759301839119	-11.553281327941729	0.9999999999999999	110.80772446230999	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.29036	844.337767944336	10485_sirius_11228	11228
-1125	1	1	1	1	0.5697388270852827	-4.526409799256326	0.9999999999999999	6048.334250338344	C26H54NO7P	[M + H]+	IHNKQIMGVNPMTC	InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1	1-18:0-lysoPC	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	6.69999981	86556;86557;497299;497300;5313984;10436817;136212659;136212660	HMDB:(10384 94688);SuperNatural:(SN00335634);additional;MeSH:(86556 497299 497300);PubMed;Lipid:(LPC(18:0));COCONUT:(CNP0241659 CNP0346784);Natural Products:(UNPD115977);PubChem:(86556 86557 497299 497300 5313984 10436817 136212659 136212660);CHEBI:(73858);PubChem class - bio and metabolites;EcoCyc Mine;YMDB:(1187);Training Set;Biocyc:(CPD-8345)	21495400558	524.37175	874.9825000000001	10884_sirius_11656	11656
-1126	1	1	1	1	0.5694963026342087	-57.993694455128185	0.9999999999999999	89.95107320615291	C14H21NO7	[M + H]+	CRBKOYNHUIEGNA	InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2	null	C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)O	-1.37615454	10358314;71295297;91521912;102295887	COCONUT:(CNP0301627);Natural Products:(UNPD5776);PubChem:(10358314 71295297 91521912 102295887);PubMed	2129986	316.13981	73.02383346554385	394_sirius_402	402
-1127	1	1	1	1	0.5694804086658002	-180.2838037613121	0.9999999999999999	158.28412217706972	C25H39NO	[M + H]+	YJWLCIANOBCQGW	InChI=1S/C25H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyllinoleamide	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	68742556;77547621	COCONUT:(CNP0336837);Natural Products:(UNPD230480);PubChem:(68742556 77547621);PubMed	2129986	370.31107	985.986875	12561_sirius_13531	13531
-1128	1	1	1	1	0.5692321805785315	-141.43387800928986	0.9999999999999999	62.686974529706326	C16H19NO5	[M - H2O + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	288.12377	446.41625	3850_sirius_3975	3975
-1129	1	1	1	1	0.5688250888535624	-44.12124062255325	0.9999999999999999	114.52086369699927	C15H27NO	[M + H]+	FORAWDNTGHQWDT	InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17)	2,4-Undecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCC=CC=CC(=O)NCC(C)C	4.9000001	11075468;71404006	PubChem:(11075468 71404006);COCONUT:(CNP0350652)	2097154	238.21679	779.0750219345093	9731_sirius_10414	10414
-1130	1	1	1	1	0.5687064154537278	-241.19514473894753	0.9999999999999999	76.35398674173281	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22743	612.8571658754349	6648_sirius_7019	7019
-1131	1	1	3	3	0.568687076601961	-87.76568562720473	0.9999999999999999	126.17651864637615	C17H25N	[M + H]+	LNNCEICYEONULV	InChI=1S/C17H25N/c1-3-5-6-9-14-10-7-11-17-16(14)13-12-15(18-17)8-4-2/h1,4-6,14-18H,2,7-13H2	Decahydroquinoline 243a	C=CCC1CCC2C(CCCC2N1)CC=CC#C	4.30000019	5375665;21672182;21681206;21681207;21762084;21762085;91733211	COCONUT:(CNP0222280);Natural Products:(UNPD3985 UNPD307 UNPD89431);PubChem:(5375665 21672182 21681206 21681207 21762084 21762085 91733211)	2129922	244.20627	747.3225390625	9313_sirius_9954	9954
-1132	1	1	1	1	0.5686631331084328	-7.26923622443325	0.9999999999999999	172.0229390101193	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27961	916.6422507323575	11474_sirius_12304	12304
-1133	1	1	1	1	0.5684101489632428	-95.70302130857844	0.9999999999999999	97.96323422836784	C11H7NO4	[M + H]+	YHUVMHKAHWKQBI	InChI=1S/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)	acridic acid	C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)C(=O)O	1.60000002	69508;21997712	MeSH:(69508);Training Set;PubChem:(69508 21997712);PubMed	16454	218.04533	185.56734375000002	735_sirius_755	755
-1134	1	1	1	1	0.5678287175677579	-35.267397214928174	0.9999999999999999	206.8836986332921	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08105	578.4586745452882	5987_sirius_6302	6302
-1135	1	1	1	1	0.5677635641459647	-220.46734585433924	0.9999999999999999	87.54531703681785	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28008	691.7737500000001	8314_sirius_8862	8862
-1136	1	1	1	1	0.5675906402664384	-24.548425666982126	0.9999999999999999	160.2150104497229	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31066	1020.7481250000001	12939_sirius_13955	13955
-1137	1	1	1	1	0.5671679537074444	-117.49453378098808	0.9999999999999999	173.7944880990174	C15H23NO	[M + H]+	KCDOVRRODRAKCG	InChI=1S/C15H23NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3	null	CC=CCCC=CC=CC(=O)N1CCCCC1	3.29999995	14427413	COCONUT:(CNP0370028);Natural Products:(UNPD70599);PubChem:(14427413)	2129922	234.18574	790.8182421875	9866_sirius_10562	10562
-1138	1	1	1	1	0.5671168743563128	-13.310239573548236	0.9999999999999999	118.06556868033685	C23H28O8	[M + H3N + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	450.21294	525.47125	4963_sirius_5173	5173
-1139	1	1	1	1	0.5668424059669638	-19.064211294224766	0.9999999999999999	161.25560253316686	C21H26O5	[M + H]+	YPQNDHHCUQGPFN	InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3	nectandrin A	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C	4.0999999	156516;5320040;9548904;10066965;13939326;21602043;21602044;26213322;26213323;76335615;93061877;102266230	COCONUT:(CNP0220354);KNApSAcK:(43758);Natural Products:(UNPD194064 UNPD15527 UNPD116757 UNPD132021 UNPD153356 UNPD34832 UNPD39097 UNPD100238 UNPD217501);PubChem:(156516 5320040 9548904 10066965 13939326 21602043 21602044 26213322 26213323 76335615 93061877 102266230);SuperNatural:(SN00274328 SN00326391 SN00344249 SN00033648 SN00264139 SN00240248 SN00030549 SN00033647 SN00020984);CHEBI:(65936);ZINC bio:(ZINC14727696 ZINC33832943 ZINC35458905 ZINC35458907);additional;Training Set;PubMed;KEGG Mine	8593662066	359.18573	555.01125	5575_sirius_5847	5847
-1140	1	1	1	1	0.5668125296643054	-229.47674703897974	0.9999999999999999	48.507172290309285	C23H28N2O5	[M + H]+	PWRCUHCOVBDREG	InChI=1S/C23H28N2O5/c1-27-19-8-6-5-7-18(19)24-11-13-25(14-12-24)22(26)10-9-17-15-20(28-2)23(30-4)21(16-17)29-3/h5-10,15-16H,11-14H2,1-4H3	1-(o-Methoxyphenyl)-4-(3,4,5-trimethoxycinnamoyl)-piperazine	COC1=CC=CC=C1N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	3.29999995	1164543;211967	PubChem:(1164543 211967);PubChem class - safety and toxic	67108866	413.20776	576.601328125	5951_sirius_6258	6258
-1141	1	1	1	1	0.5666154399000182	-18.872366988704712	0.9999999999999999	91.4883307605661	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21784	731.89	9106_sirius_9728	9728
-1142	1	2	1	2	0.566538560834997	-264.5808611814255	0.030150753768844227	48.10008628540464	C41H44O11	[M + H]+	HRBDJUCPORKITN	InChI=1S/C41H44O11/c1-47-35-13-21(11-28-29(35)17-26(31(28)18-42)23-5-7-33(44)36(15-23)48-2)9-25-20-51-41(46)27(25)10-22-12-30-32(19-43)39(52-40(30)38(14-22)50-4)24-6-8-34(45)37(16-24)49-3/h5-8,11-16,25-27,31-32,39,42-45H,9-10,17-20H2,1-4H3	null	COC1=CC(=CC2=C1CC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC	6.30726147	""	COCONUT:(CNP0242205);SuperNatural:(SN00177393)	3145728	713.29644	552.5450000000001	5538_sirius_5805	5805
-1143	1	1	1	1	0.5665358546089774	-168.06841082494066	0.9999999999999999	140.5821912789233	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29546	768.781015625	9593_sirius_10261	10261
-1144	1	1	1	1	0.5664826226820528	-31.15244388555857	0.9999999999999999	69.7711530955547	C15H15NO3	[M + H]+	VTLOQFRBRRZEIC	InChI=1S/C15H15NO3/c17-12-7-5-11(6-8-12)9-10-16-15(19)13-3-1-2-4-14(13)18/h1-8,17-18H,9-10H2,(H,16,19)	null	C1=CC=C(C(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	2.39189172	24285087	COCONUT:(CNP0125065);Natural Products:(UNPD108505);PubChem:(24285087);SuperNatural:(SN00352458);ZINC bio:(ZINC11639215);PubMed	3186754	258.11273	294.7309032216668	1958_sirius_2010	2010
-1145	1	2	1	2	0.5657309705836514	-43.623394680766935	0.27537688442211056	39.53705613740945	C10H11ClN4	[M + H]+	WCXDHFDTOYPNIE	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3	Intruder	CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl	1.39999998	213021;10513361;10680787;22235012;117064438	ZINC bio:(ZINC13827890);additional;HSDB:(135410-20-7);MeSH:(213021);PubMed;NORMAN:(NS00000453);COCONUT:(CNP0168962);PubChem:(213021 10513361 10680787 22235012 117064438);CHEBI:(39165 39164 39163);PubChem class - bio and metabolites;KEGG:(C18507);PubChem class - safety and toxic;Training Set	86795110	223.07503	363.368125	2922_sirius_3007	3007
-1146	1	1	1	1	0.5654515967959403	-310.1508034573227	0.9999999999999999	48.50302049660911	C23H35NO2	[M + H]+	CYIRNKIFROUCMA	InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3	null	CC12CCC3C(C1CCC2NCCCCCO)CCC4=C3C=CC(=C4)O	5.08746862	10473548	MeSH:(10473548);PubChem:(10473548);PubMed	70	358.2747	620.7688916015625	6809_sirius_7199	7199
-1147	1	1	1	1	0.5651995541306134	-129.6724796520798	0.9999999999999999	111.81464231837874	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.155	481.67992017447943	4261_sirius_4416	4416
-1148	1	2	1	1	0.5650059167614228	-57.397811065560596	0.9999999999999999	74.99062634857775	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22809	675.834375	8024_sirius_8531	8531
-1149	1	1	1	1	0.564535885711035	-186.42528651145733	0.9999999999999999	103.45198185527181	C16H12N2O5	[M + H]+	VGZJCPODYDTPMO	InChI=1S/C16H12N2O5/c1-8(19)17-11-6-9(2-4-13(11)20)15-18-12-7-10(16(21)22)3-5-14(12)23-15/h2-7,20H,1H3,(H,17,19)(H,21,22)	null	CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)C(=O)O)O	1.79999995	137133298	COCONUT:(CNP0352076);PubChem:(137133298);PubMed	2097218	313.08237	334.3436997549609	2550_sirius_2627	2627
-1150	1	1	1	1	0.5645010820474099	-292.4833431646083	0.0030150753768844224	26.227644521991294	C19H26N2O8S	[M + H]+	GPHRGVHMPPBSFE	InChI=1S/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)	null	COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N	-1.79999995	15553259	COCONUT:(CNP0198914);Natural Products:(UNPD102431);PubChem:(15553259);SuperNatural:(SN00246313)	3178498	443.14905	231.62296874999998	1128_sirius_1158	1158
-1151	1	1	1	1	0.5641798129982445	-64.41880549943868	0.9999999999999999	65.90015941647188	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15984	544.5383203125	5357_sirius_5598	5598
-1152	1	1	1	1	0.5641609546658777	-7.272923924166041	0.9999999999999999	59.33251753280808	C8H20NO6P	[M + H]+	SUHOQUVVVLNYQR	InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1	Gliatilin (TN)	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O	-2.29999995	823;11234;71920;71921;657272;439285;11184607;11184608;59514924;58381695;123809630;126551289;136212910;136212911	HMDB:(86);PubChem class - food;SuperNatural:(SN00002247);ZINC bio:(ZINC01532714 ZINC12493448);additional;MeSH:(11234 71920 657272);Plantcyc:(A-DXYL-PEN-1:5 L-1-GLYCERO-PHOSPHORYLCHOLINE);PubMed;COCONUT:(CNP0137851 CNP0411345);Natural Products:(UNPD6251);PubChem:(823 11234 71920 71921 657272 439285 11184607 11184608 59514924 58381695 123809630 126551289 136212910 136212911);CHEBI:(135063 16870 55397);PubChem class - bio and metabolites;KEGG:(C00670);PubChem class - safety and toxic;YMDB:(694 309);Training Set;PubChem class - drug;Biocyc:(L-1-GLYCERO-PHOSPHORYLCHOLINE)	255584622	258.11039	60.247081151193996	137_sirius_145	145
-1153	1	1	1	1	0.5639846349682213	-115.29157303950906	0.07889447236180906	79.30796220647449	C20H18O4	[M + H]+	NVTXHVICBMWICL	InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3	ghl.PD_Mitscher_leg0.1254	CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4	5.0999999	5315032;71436237	COCONUT:(CNP0171388);Natural Products:(UNPD40392);PubChem:(5315032 71436237);SuperNatural:(SN00349785)	3178498	323.12833	676.6025	8064_sirius_8578	8578
-1154	1	1	1	1	0.5635319825260944	-8.252292022247921	0.9999999999999999	158.49250669124203	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27958	910.2924912950009	11379_sirius_12197	12197
-1155	1	1	1	1	0.5633140010685961	-41.11711149239393	0.9999999999999999	203.601864411407	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08116	591.3093749999999	6276_sirius_6618	6618
-1156	1	1	1	1	0.5632468219238987	-5.190613634787767	0.9999999999999999	145.9832293755007	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29501	963.0529258998827	12237_sirius_13152	13152
-1157	1	1	1	1	0.5631442656831305	-68.47872077305317	0.9999999999999999	98.04327801985035	C19H26O10	[M + H3N + H]+	WMJMUBCEXZDILC	InChI=1S/C19H26O10/c1-19(26,7-13(20)21)8-14(22)27-10-12-15(23)16(24)17(25)18(29-12)28-9-11-5-3-2-4-6-11/h2-6,12,15-18,23-26H,7-10H2,1H3,(H,20,21)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O)O	-0.557413399	38363079;38363084;45360328;44715457;125416071;125416072;125416073;125416074	COCONUT:(CNP0159349 CNP0218833);Natural Products:(UNPD202200);PubChem:(38363079 38363084 45360328 44715457 125416071 125416072 125416073 125416074);SuperNatural:(SN00032625 SN00030299 SN00032624 SN00030300 SN00032623 SN00032622);ZINC bio:(ZINC31169353 ZINC31169357 ZINC35454681 ZINC35454685 ZINC35454688 ZINC35454690);Training Set	3203074	432.18735	311.5103515625	2228_sirius_2286	2286
-1158	1	1	1	1	0.5630326155441607	-129.58102989511113	0.9999999999999999	183.21230068648967	C22H41NO3	[M + H]+	NWODYZCQADERLP	InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)	N-Octadecylmaleamic acid	CCCCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O	8.10000038	102371;6305897;13685295	NORMAN:(NS00046376);PubChem class - safety and toxic;PubChem:(102371 6305897 13685295)	67371010	368.316	674.83203125	7997_sirius_8501	8501
-1159	1	1	1	1	0.5627431384588283	-33.90006815484419	0.9999999999999999	62.53619759797334	C15H15NO3	[M + H]+	VTLOQFRBRRZEIC	InChI=1S/C15H15NO3/c17-12-7-5-11(6-8-12)9-10-16-15(19)13-3-1-2-4-14(13)18/h1-8,17-18H,9-10H2,(H,16,19)	null	C1=CC=C(C(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	2.39189172	24285087	COCONUT:(CNP0125065);Natural Products:(UNPD108505);PubChem:(24285087);SuperNatural:(SN00352458);ZINC bio:(ZINC11639215);PubMed	3186754	258.11267	493.0	4437_sirius_4602	4602
-1160	1	1	1	1	0.5625642303678619	-62.67213388770157	0.9999999999999999	68.90658464160676	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11276	399.31378884971144	3325_sirius_3431	3431
-1161	1	1	1	1	0.5624894509220947	-235.25001623640952	0.9999999999999999	40.226325282484794	C24H31NO8	[M + H]+	LDKVUIURMJHFPP	InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3	Oprea1_037222	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1	0.0	2802238;3792560;6976898;6976899;23822288;44570487;102162598	COCONUT:(CNP0268166);KNApSAcK:(28308);Natural Products:(UNPD186833 UNPD14167);PubChem:(2802238 3792560 6976898 6976899 23822288 44570487 102162598);SuperNatural:(SN00249808 SN00243605);PubMed	3178578	462.21313	230.1122619628906	1119_sirius_1149	1149
-1162	1	1	3	3	0.562101829616244	-100.04989234132924	0.9999999999999999	61.58217087200343	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11271	374.42583984375	3042_sirius_3130	3130
-1163	1	1	1	1	0.5619641632370508	-84.0462073915411	0.9999999999999999	131.74687215403827	C20H29NO	[M + H]+	DFMHLXSFTOOAHU	InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h8-11,14,17H,2-5,12-13,15-16,18-19H2,1H3	null	CCCCCC#CC=CC=CCCC=CC(=O)N1CCCC1	5.47299957	""	COCONUT:(CNP0122859);Natural Products:(UNPD158453)	2129920	300.23288	870.01	10829_sirius_11600	11600
-1164	1	1	1	1	0.5619501270693136	-314.0128888486378	0.9999999999999999	58.041424099966555	C29H32N2O5	[M + H]+	HOWCVMDZVBGALS	InChI=1S/C29H32N2O5/c1-34-23-9-7-21(8-10-23)24(25-15-27-28(17-26(25)32)36-19-35-27)16-29(33)30-22-11-13-31(14-12-22)18-20-5-3-2-4-6-20/h2-10,15,17,22,24,32H,11-14,16,18-19H2,1H3,(H,30,33)	null	COC1=CC=C(C=C1)C(CC(=O)NC2CCN(CC2)CC3=CC=CC=C3)C4=CC5=C(C=C4O)OCO5	4.4000001	132351997	PubChem:(132351997);COCONUT:(CNP0283378)	2097154	489.23892	632.643046875	7104_sirius_7517	7517
-1165	1	1	1	1	0.5619360498166741	-140.30144578796046	0.9999999999999999	68.16784174441258	C19H15NO6	[M + H]+	QGCCHABPDOLBLO	InChI=1S/C19H15NO6/c1-22-12-5-8-9(16(23-2)18(12)24-3)4-11-14-10(19(21)20-11)6-13-17(15(8)14)26-7-25-13/h4-6H,7H2,1-3H3,(H,20,21)	null	COC1=CC2=C3C4=C(C=C2C(=C1OC)OC)NC(=O)C4=CC5=C3OCO5	2.92520785	""	COCONUT:(CNP0203808);Natural Products:(UNPD28178)	2129920	354.09785	592.619117504008	6289_sirius_6632	6632
-1166	1	1	1	1	0.5619108470953307	-143.71614998524103	0.9999999999999999	124.75976912868268	C13H23NO2	[M + H]+	MOZMMOBXPYGKKK	InChI=1S/C13H23NO2/c1-12(2)11-14-13(16)9-7-5-3-4-6-8-10-15/h3,5,7,9,12,15H,4,6,8,10-11H2,1-2H3,(H,14,16)	(2E,4E)-9-hydroxy-N-isobutylnona-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCO	2.29999995	17996152;57346703	PubChem:(17996152 57346703);COCONUT:(CNP0183764)	2097154	226.18062	560.7472802734376	5667_sirius_5944	5944
-1167	1	1	1	1	0.5614162063194985	-226.08330994982325	0.9999999999999999	89.77910240079382	C22H33NO4	[M + H]+	TYUIQBSNZJOMTI	InChI=1S/C22H33NO4/c1-16(2)22(9-11-27-21(4,5)14-22)8-10-23(17(3)24)13-18-6-7-19-20(12-18)26-15-25-19/h6-7,12,16H,8-11,13-15H2,1-5H3	N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]acetamide	CC(C)C1(CCOC(C1)(C)C)CCN(CC2=CC3=C(C=C2)OCO3)C(=O)C	3.79999995	1751017;1751018;3722774	COCONUT:(CNP0376145);PubChem:(1751017 1751018 3722774);SuperNatural:(SN00053119 SN00053118);ZINC bio:(ZINC02094292 ZINC02094294)	3153922	376.24888	731.7509375	9101_sirius_9723	9723
-1168	1	1	1	1	0.5613629236012454	-124.99695802703357	0.9999999999999999	40.647233968585155	C18H25NO5	[M + H]+	DJIVYOZJUUNZBB	InChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3	Oprea1_408571	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	2.9000001	667778;2836879;3301107;7438129;7438132;11904355	COCONUT:(CNP0295370);Natural Products:(UNPD165379);PubChem:(667778 2836879 3301107 7438129 7438132 11904355);SuperNatural:(SN00321366);ZINC bio:(ZINC12416699);additional;Training Set;PubMed	3727426	336.18136	467.1279296875	4109_sirius_4251	4251
-1169	1	1	1	1	0.5612602272477148	-95.3582364538428	0.9999999999999999	99.09861785716203	C15H29NO	[M + H]+	XQPVIMDDIXCFFS	InChI=1S/C15H29NO/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)4-2/h4H,2-3,5-14H2,1H3,(H,16,17)	N-Dodecylacrylamide	CCCCCCCCCCCCNC(=O)C=C	5.69999981	73929;138981112	NORMAN:(NS00024922);PubChem class - safety and toxic;PubChem:(73929 138981112);PubMed	67371074	240.2324	776.3908203125	9705_sirius_10385	10385
-1170	1	1	3	3	0.5611814896973079	-35.97779739815632	0.9999999999999999	79.78280341475774	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17567	589.5209375	6240_sirius_6578	6578
-1171	1	1	1	2	0.5608208377509891	-212.78485519246573	0.970854271356784	40.010386685914504	C34H38N2O10	[M + H]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	635.26063	624.3824999999999	6927_sirius_7324	7324
-1172	1	1	1	1	0.5608021672058708	-216.59141125804393	0.9999999999999999	123.94384731363533	C20H27NO4	[M + H]+	LFYOCZKXTODFDI	InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3	1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC	2.70000005	1764961;4366562;7001833;6081403;7965991;6570823;71964070	COCONUT:(CNP0208162);PubChem:(1764961 4366562 7001833 6081403 7965991 6570823 71964070);SuperNatural:(SN00071564);ZINC bio:(ZINC04073384)	3153922	346.20156	615.8137905014755	6725_sirius_7104	7104
-1173	1	1	1	1	0.5606358808224343	-15.171063380214148	0.9999999999999999	123.39911286909692	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27982	938.0386931633196	11837_sirius_12707	12707
-1174	1	1	1	1	0.5605691174950901	-219.15919687481912	0.9999999999999999	65.74006223435929	C29H34N2O7	[M + H]+	XMKVKHQBPJHRAV	InChI=1S/C29H34N2O7/c1-5-14-38-22-8-7-21(17-19(22)2)27(32)25-26(20-6-9-23(35-3)24(18-20)36-4)31(29(34)28(25)33)11-10-30-12-15-37-16-13-30/h5-9,17-18,26,32H,1,10-16H2,2-4H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=C(C=C4)OC)OC)O)OCC=C	3.5	3869273;5942895;16429121;31593332;31593337	PubChem:(3869273 5942895 16429121 31593332 31593337);PubChem class - safety and toxic	67108866	523.24477	502.25140625	4572_sirius_4752	4752
-1175	1	1	1	1	0.560363321594578	-132.59135968693482	0.9999999999999999	9.373598078384736	C20H21NO3	[M + Na]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	346.14158	688.097294921875	8279_sirius_8822	8822
-1176	1	1	1	1	0.5600389989602923	-68.35543973902422	0.9999999999999999	117.77648582687235	C20H20O5	[M - H2O + H]+	VJRFPARLIPMNRA	InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2	(+)-dehydroxycubebin	C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.9000001	14183775;14183776;11244709;101904706;102531251	COCONUT:(CNP0263456);KNApSAcK:(42458);Natural Products:(UNPD138764 UNPD194480);PubChem:(14183775 14183776 11244709 101904706 102531251);SuperNatural:(SN00282666 SN00306584);PubMed;KEGG Mine	8593113170	323.12845	552.5259634496954	5530_sirius_5797	5797
-1177	1	1	1	1	0.5600069349949706	-78.01091200187966	0.9999999999999999	99.51730628881597	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23801	793.6168896484376	9886_sirius_10582	10582
-1178	1	1	1	2	0.5595864016504224	-322.6447508894063	0.8964824120603014	43.80578531495795	C26H33NO13	[M + H]+	KAGLYCBCVFCTRB	InChI=1S/C26H33NO13/c1-14(28)35-13-21-22(36-15(2)29)23(37-16(3)30)24(38-17(4)31)26(40-21)39-19-7-6-18(12-20(19)33-5)25(32)27-8-10-34-11-9-27/h6-7,12,21-24,26H,8-11,13H2,1-5H3	Oprea1_098846	CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC)OC(=O)C)OC(=O)C)OC(=O)C	0.600000024	3100794;7564359;7564363;7564364;7564368;16396513;16398281;95370469;95370470;98095396;98095397;124894428;124900197;124900198;137967159	COCONUT:(CNP0335076);PubChem:(3100794 7564359 7564363 7564364 7564368 16396513 16398281 95370469 95370470 98095396 98095397 124894428 124900197 124900198 137967159);SuperNatural:(SN00106862 SN00106863);ZINC bio:(ZINC70669921 ZINC70669922)	3153922	568.20314	394.3275	3264_sirius_3364	3364
-1179	1	1	1	1	0.5595185067970934	-192.34807340162806	0.9999999999999999	68.66957850196552	C15H15NO5	[M + H]+	RYARBWRXFMOOOA	InChI=1S/C15H15NO5/c17-15-5-10(8-16-1-3-18-4-2-16)11-6-13-14(20-9-19-13)7-12(11)21-15/h5-7H,1-4,8-9H2	8-(morpholinomethyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one	C1COCCN1CC2=CC(=O)OC3=CC4=C(C=C23)OCO4	0.699999988	1778602;1778603	COCONUT:(CNP0384735);PubChem:(1778602 1778603);SuperNatural:(SN00096194);ZINC bio:(ZINC20610351)	3153922	290.10294	380.98249999999996	3106_sirius_3197	3197
-1180	1	1	1	1	0.5587334300174488	-37.75184393257268	0.9999999999999999	96.56968893319308	C22H29NO3	[M + H]+	VZDKNTSKFORBBF	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.5	10760681	COCONUT:(CNP0245562);Natural Products:(UNPD208344);PubChem:(10760681);PubMed;CHEBI:(70100)	2130018	356.22269	770.6159106445314	9616_sirius_10285	10285
-1181	1	1	1	1	0.5584824593223913	-81.5909974704204	0.9999999999999999	84.93013218956737	C16H31NO	[M + H]+	GNJWFARVIURMAW	InChI=1S/C16H31NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,4-11,14H2,1-3H3,(H,17,18)	null	CCCCCCCCCC=CC(=O)NCC(C)C	5.9000001	14188011	COCONUT:(CNP0001094);PubChem:(14188011);PubMed	2097218	254.24812	832.9875334866158	10333_sirius_11069	11069
-1182	1	1	1	1	0.5582046413807199	-11.49831590552575	0.9999999999999999	156.76943333311192	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.28003	931.2720491182804	11741_sirius_12600	12600
-1183	1	1	1	1	0.5581255112868297	-102.20579912475333	0.9999999999999999	52.98770584943007	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13908	548.179027571301	5432_sirius_5683	5683
-1184	1	1	1	1	0.5581135270273733	-59.48741745845962	0.9999999999999999	82.89905173803537	C21H24O6	[M - H2O + H]+	RRMZKOOCNBRGQT	InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3	null	CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	10785507;10067873;44566602;44566603;102586102	COCONUT:(CNP0003557);HMDB:(30826);PubChem:(10785507 10067873 44566602 44566603 102586102);PubMed;PubChem class - bio and metabolites	18874442	355.15457	536.256044921875	5206_sirius_5434	5434
-1185	1	1	3	3	0.558112623686068	-3.1528374299714454	0.9999999999999999	99.63572300403392	C22H26O6	[M - H2O + H]+	PEUUVVGQIVMSAW	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3	Eudesmin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.9000001	1549047;73117;1715374;234823;325601;325602;467005;7000209;7068868;7299790;6326690;6992053;6993828;12309534;11870582;16760079;16464946;24011677;101876449;137795855	SuperNatural:(SN00143350 SN00156863 SN00357770 SN00354767 SN00367101 SN00360281 SN00002450);ZINC bio:(ZINC01668160 ZINC02048937 ZINC03996196 ZINC13827619);additional;MeSH:(73117 234823 325601 137795855);PubMed;COCONUT:(CNP0163646);KNApSAcK:(640);Natural Products:(UNPD115150 UNPD172290 UNPD154309 UNPD181689 UNPD169113 UNPD141133);PubChem:(1549047 73117 1715374 234823 325601 325602 467005 7000209 7068868 7299790 6326690 6992053 6993828 12309534 11870582 16760079 16464946 24011677 101876449 137795855);CHEBI:(23);KEGG:(C10561);PubChem class - safety and toxic;Training Set	70836598	369.16966	388.559794921875	3198_sirius_3291	3291
-1186	1	1	1	1	0.5580363431280099	-98.52303328547943	0.9999999999999999	79.94398015459582	C27H28O15	[M + H]+	ZALWWUJLKFBCQF	InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)	Kaempferol 3-[6''''-(3-hydroxy-3-methylglutaryl)glucoside]	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O	-0.300000012	23757216;44258857;54536966;54536967;125416093;125416094;126962574;129008845	COCONUT:(CNP0103305);HMDB:(41129);KNApSAcK:(5845);Natural Products:(UNPD49679);PubChem:(23757216 44258857 54536966 54536967 125416093 125416094 126962574 129008845);SuperNatural:(SN00382543);PubChem class - bio and metabolites;Training Set	19972122	593.15045	305.025625	2150_sirius_2207	2207
-1187	1	1	1	1	0.5579123255904762	-134.07313967196131	0.9999999999999999	55.3804074343742	C17H23NO5	[M + H]+	VHIQIWNMJNROCC	InChI=1S/C17H23NO5/c1-12-11-18(7-8-23-12)16(19)6-5-13-9-14(20-2)17(22-4)15(10-13)21-3/h5-6,9-10,12H,7-8,11H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-3-methylmorpholine	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	1.79999995	6437893	PubChem:(6437893);PubChem class - safety and toxic	67108866	322.1654	509.044345703125	4649_sirius_4836	4836
-1188	1	1	1	1	0.5575061514731059	-210.46911919736615	0.9999999999999999	92.85581643376514	C27H30O8	[M - H4O2 + H]+	YIESBGMIFXKPIC	InChI=1S/C27H30O8/c1-34-25-13-17(7-10-23(25)31)5-8-21(29)15-22(30)9-6-18-12-24(32)27(33)26(14-18)35-16-19-3-2-4-20(28)11-19/h2-4,7,10-14,22,28,30-33H,5-6,8-9,15-16H2,1H3	null	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OCC3=CC(=CC=C3)O)O)O)O)O	4.32542133	""	COCONUT:(CNP0093059);SuperNatural:(SN00175885)	3145728	447.18055	490.156875	4403_sirius_4568	4568
-1189	1	1	1	1	0.5575020305513887	-199.93011924745116	0.9999999999999999	49.174958785309414	C16H19NO5	[M + Na]+	NLDFRYFDOLAMCA	InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC	1.20000005	204534;6444744	PubChem:(204534 6444744);PubChem class - safety and toxic	67108866	328.11647	385.43296875	3170_sirius_3262	3262
-1190	1	1	1	1	0.5574321172271058	-41.91513444718824	0.9999999999999999	226.47782494871646	C21H36O3	[M + H]+	FZUFCVATWQINBH	InChI=1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3	null	CCCCCC1C(O1)CC=CCC=CCCCCCCC(=O)OC	6.30000019	124518521	COCONUT:(CNP0346836);Training Set;PubChem:(124518521);additional	2637826	337.27415	911.575625	11395_sirius_12215	12215
-1191	1	1	1	1	0.5568166404453709	-128.32717683868844	0.9999999999999999	89.16112449789681	C26H32O9	[M + H3N + H]+	HYTRXFXLKNANPP	InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3	aglacin A	CC(=O)OC1C2COCC2C(C3=C(C(=C(C=C13)OC)OC)OC)C4=CC(=C(C(=C4)OC)OC)OC	3.0999999	11755236	COCONUT:(CNP0169687);KNApSAcK:(45616);Natural Products:(UNPD69105);PubChem:(11755236);SuperNatural:(SN00367788);PubMed	3178578	506.23876	575.5925	5929_sirius_6233	6233
-1192	1	1	1	1	0.5566136299762405	-61.49532922319568	0.9999999999999999	80.33422781263518	C20H27NO3	[M + H]+	VBHDFZGBKBFFDM	InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2	Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(C1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.5	21580214;68856635;131752412	COCONUT:(CNP0238317);HMDB:(38646);Natural Products:(UNPD142958);PubChem:(21580214 68856635 131752412);CHEBI:(70097);PubChem class - bio and metabolites;PubMed	18907242	330.20687	720.4185460001703	8910_sirius_9511	9511
-1193	1	1	2	2	0.5557936981132313	-166.42882199532772	0.9999999999999999	60.91843581454276	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.1343	315.783125	2291_sirius_2357	2357
-1194	1	1	1	1	0.5557308406790141	-13.136729846840838	0.9999999999999999	114.85102353120081	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.2795	922.085	11576_sirius_12422	12422
-1195	1	1	1	1	0.5556282880706583	-63.56811609607311	0.9999999999999999	37.17353143589279	C24H32O7	[M + Na]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	455.20451	667.2228125	7746_sirius_8215	8215
-1196	1	1	1	1	0.5553359031377071	-37.22630159488982	0.9999999999999999	85.47494372324138	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17547	660.63375	7605_sirius_8060	8060
-1197	1	1	1	1	0.5552541175330464	-251.13701356668892	0.9999999999999999	105.44557141292896	C20H27NO4	[M + H]+	LFYOCZKXTODFDI	InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3	1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC	2.70000005	1764961;4366562;7001833;6081403;7965991;6570823;71964070	COCONUT:(CNP0208162);PubChem:(1764961 4366562 7001833 6081403 7965991 6570823 71964070);SuperNatural:(SN00071564);ZINC bio:(ZINC04073384)	3153922	346.20182	663.49875	7661_sirius_8121	8121
-1198	1	1	1	1	0.5552435113269449	-85.74375277035068	0.9999999999999999	64.81887211446939	C16H21NO3	[M + H]+	CSGDXLXTJVRNEA	InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)	5,6-Dihydropiperlonguminine	CC(C)CNC(=O)C=CCCC1=CC2=C(C=C1)OCO2	3.5190506	12682184;71345969	COCONUT:(CNP0193578);HMDB:(41488);Natural Products:(UNPD28478);PubChem:(12682184 71345969);SuperNatural:(SN00020855);ZINC bio:(ZINC14658220);PubChem class - bio and metabolites;MeSH:(12682184);Training Set;PubMed	19980366	276.15967	567.030234375	5752_sirius_6037	6037
-1199	1	1	1	1	0.5547604338497566	-46.11462681382305	0.9999999999999999	208.32289397756585	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08115	584.655	6106_sirius_6436	6436
-1200	1	1	1	1	0.5546912874780024	-182.69040975283738	0.9999999999999999	43.00450148296855	C9H15N3O2	[M + K]+	GPPYTCRVKHULJH	InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1	Hercynine	C[N+](C)(C)C(CC1=CN=CN1)C(=O)O	0.0	440727;3083621;3083620;5459798;131972860;139025365;139025366	COCONUT:(CNP0306688 CNP0344751);HMDB:(29422);Natural Products:(UNPD23600);PubChem:(440727 3083621 3083620 5459798 131972860 139025365 139025366);CHEBI:(67049 15781);PubChem class - bio and metabolites;MeSH:(440727 5459798);KEGG:(C05575);Plantcyc:(CPD-15280);PubMed;Biocyc:(CPD-15280)	19040622	236.07972	57.22203125	116_sirius_121	121
-1201	1	1	1	1	0.554317326452626	-44.50148086086801	0.9999999999999999	139.78381027484866	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19153	694.2281068153281	8358_sirius_8911	8911
-1202	1	1	1	1	0.5541038505043243	-51.79554526673222	0.9999999999999999	83.1015120029306	C27H34O15	[M + H]+	WAWHTTXPRUWFCZ	InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2	Phloretin 3'',5''-Di-C-glucoside	C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-2.29999995	10908130;42607692;74819290	SuperNatural:(SN00039794);ZINC bio:(ZINC67903085);Plantcyc:(CPD-20011);PubMed;COCONUT:(CNP0206035);KNApSAcK:(14630);Natural Products:(UNPD178866);PubChem:(10908130 42607692 74819290);CHEBI:(139415);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-20011)	20113522	599.19752	305.23916198730467	2149_sirius_2206	2206
-1203	1	1	1	2	0.5540275496520102	-73.90267402189049	0.9999999999999999	81.44753611256728	C14H17NO8	[M + H]+	PYQSUTLVBSTCSK	InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)	null	C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O	-1.29999995	14605136;14605137;25242549;38356372;58114419;66840658;101615954	COCONUT:(CNP0270058);HMDB:(29344);KNApSAcK:(36821);Natural Products:(UNPD104106 UNPD140941 UNPD143222 UNPD158832);PubChem:(14605136 14605137 25242549 38356372 58114419 66840658 101615954);SuperNatural:(SN00321900 SN00291838 SN00286002 SN00345909);PubChem class - bio and metabolites;MeSH:(14605136);PubMed	19955806	328.10364	94.32312499999999	543_sirius_554	554
-1204	1	1	2	2	0.553926505476554	-17.919460128267755	0.9999999999999999	99.57249403798001	C20H22O6	[M - H2O + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	341.13855	1010.81109375	12858_sirius_13870	13870
-1205	1	2	1	1	0.5538304361368847	-50.50592948988592	0.9989949748743717	76.10188004508977	C28H38O12	[M + H3N + H]+	GVXNZPLKTNIODT	InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3	null	CC(C(C1=CC(=C(C(=C1)OC)O)OC)OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC	2.20000005	101542787	COCONUT:(CNP0076494);MeSH:(101542787);PubChem:(101542787)	2097158	584.2716	354.0265625	2791_sirius_2873	2873
-1206	1	1	1	1	0.5536596059068638	-88.96496607046113	0.9999999999999999	64.24912851607742	C22H37NO	[M + Na]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	354.27686	954.659375	12109_sirius_13009	13009
-1207	1	1	1	1	0.5534636714630177	-167.90144112877712	0.9999999999999999	60.74922691393986	C17H21NO4	[M + H]+	SXMGPVCNUOXFBE	InChI=1S/C17H21NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h3,7,10-11H,2,4-6,8-9,12H2,1H3	(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCC3)OCO2	2.70000005	21635767	COCONUT:(CNP0214236);Natural Products:(UNPD222629 UNPD62437);PubChem:(21635767);SuperNatural:(SN00338584)	3178498	304.15513	560.9911935043335	5668_sirius_5945	5945
-1208	1	1	1	1	0.553180088624415	-105.04114805536584	0.9999999999999999	68.5519951219347	C22H30O8	[M + H3N + H]+	XTRARZPRFYUCGZ	InChI=1S/C22H30O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h7-10,15-16,23-26H,5-6,11-12H2,1-4H3	1,4-Butanediol, 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-	COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)CO	2.5	10002343;11742971;14521033	COCONUT:(CNP0180104);KNApSAcK:(31533);Natural Products:(UNPD29140);PubChem:(10002343 11742971 14521033);SuperNatural:(SN00247621 SN00158869);PubMed	3178578	440.22873	347.52750000000003	2717_sirius_2797	2797
-1209	1	1	1	1	0.5530757732825402	-242.1971027608757	0.9999999999999999	82.47212397166336	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22739	820.0425573348999	10189_sirius_10917	10917
-1210	1	1	1	2	0.5529001160343676	-60.8277984071218	0.9999999999999999	123.79470376427004	C30H32O20	[M + H]+	ZLQYEKDHCDLAGO	InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)	Quercetin 3-(6''''-malonylglucoside)-7-glucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O	-1.70000005	44259308;74978238;101712275	COCONUT:(CNP0351999);HMDB:(29270);KNApSAcK:(13883);Natural Products:(UNPD79959);PubChem:(44259308 74978238 101712275);SuperNatural:(SN00329847);CHEBI:(141132)	3178554	713.15623	280.91265625	1737_sirius_1781	1781
-1211	1	1	1	1	0.5527334602358751	-5.522887703054765	0.9999999999999999	172.25351267565185	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31109	969.9066185165632	12331_sirius_13255	13255
-1212	1	1	1	1	0.5525698496650797	-14.101291174155557	0.9999999999999999	22.30115268690843	C25H24O14	[M + H]+	PLQBKZOSLQNLOX	InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)	Luteolin 3''-methyl ether 7-malonylglucoside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O	0.600000024	44258201;74977711;131752190	COCONUT:(CNP0292649);HMDB:(37455);Natural Products:(UNPD77186);PubChem:(44258201 74977711 131752190);SuperNatural:(SN00230932);PubChem class - bio and metabolites;KEGG Mine	8609890314	549.12489	377.3871875	3065_sirius_3154	3154
-1213	1	1	1	1	0.5525629533594676	-77.29202570403451	0.9999999999999999	98.19507759550137	C14H21NO7	[M + H]+	CRBKOYNHUIEGNA	InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3-4,6,15H2	null	C1=CC(=C(C=C1CCN)OC2C(C(C(C(O2)CO)O)O)O)O	-1.37615454	10358314;71295297;91521912;102295887	COCONUT:(CNP0301627);Natural Products:(UNPD5776);PubChem:(10358314 71295297 91521912 102295887);PubMed	2129986	316.13974	68.85717240557075	322_sirius_330	330
-1214	1	1	1	1	0.552463493473452	-37.91394820019895	0.9999999999999999	199.30184297371338	C15H27NO	[M + H]+	FORAWDNTGHQWDT	InChI=1S/C15H27NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,4-8,13H2,1-3H3,(H,16,17)	2,4-Undecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCC=CC=CC(=O)NCC(C)C	4.9000001	11075468;71404006	PubChem:(11075468 71404006);COCONUT:(CNP0350652)	2097154	238.21662	749.2302296469381	9370_sirius_10018	10018
-1215	1	1	1	1	0.5522719544093259	-6.4457251813276795	0.9999999999999999	179.02222074189618	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31071	984.4975	12539_sirius_13504	13504
-1216	1	1	1	1	0.5521659129562001	-9.69190004082787	0.9999999999999999	110.3288826446021	C23H28O8	[M + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	433.18598	512.9246875	4720_sirius_4913	4913
-1217	1	1	1	1	0.5519284284521173	-319.51804164595603	0.715075376884422	43.98887323520237	C17H21NO6	[M + H]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	336.14478	444.7475	3843_sirius_3968	3968
-1218	1	1	1	1	0.5516014344171404	-27.693903490560047	0.9999999999999999	68.84337510568191	C22H29NO3	[M + H]+	ITXVWRWWWSDXOY	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.69999981	124875718	COCONUT:(CNP0210769);Training Set;PubChem:(124875718)	2113538	356.22266	722.5078125	8949_sirius_9556	9556
-1219	1	1	1	1	0.5514970852838676	-153.79089345471158	0.9999999999999999	84.2519930203812	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12367	469.96500000000003	4130_sirius_4275	4275
-1220	1	1	1	1	0.5513241294748058	-94.6191746595678	0.9999999999999999	62.293576331261846	C14H16O5	[M + H3N + H]+	LNQGTWMAHXXWEK	InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3	null	CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C	2.5	91727361	COCONUT:(CNP0134747);Natural Products:(UNPD219904);PubChem:(91727361)	2129922	282.13443	599.4916333007814	6374_sirius_6719	6719
-1221	1	1	1	1	0.5512315038699493	-94.5653885473785	0.9999999999999999	23.963342351168432	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28081	766.139609375	9568_sirius_10233	10233
-1222	1	1	1	1	0.5510630107223607	-88.00227527080847	0.9999999999999999	52.880595922209956	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13927	568.0856034718827	5769_sirius_6059	6059
-1223	1	1	3	3	0.5504026241004281	-21.3429289255142	0.9999999999999999	132.19169131817628	C20H24O6	[M - H4O2 + H]+	DHCLUBMQECJTCD	InChI=1S/C20H24O6/c1-24-19-8-13(2-4-17(19)23)6-15(10-21)16(11-22)7-14-3-5-18-20(9-14)26-12-25-18/h2-5,8-9,15-16,21-23H,6-7,10-12H2,1H3	(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO)O	2.70000005	17754956	COCONUT:(CNP0175523);KNApSAcK:(34637);Natural Products:(UNPD123706);PubChem:(17754956);SuperNatural:(SN00328879)	3178514	325.14407	462.74417427062986	4049_sirius_4188	4188
-1224	1	1	1	1	0.5499994048806112	-180.7391206942871	0.9999999999999999	57.69984318976525	C14H17NO4	[M + H]+	YUCVTWAGTNBIIP	InChI=1S/C14H17NO4/c1-18-11-6-5-10(9-16)12(13(11)19-2)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3	2-(1-Pyrrolidinylcarbonyl)veratraldehyde	COC1=C(C(=C(C=C1)C=O)C(=O)N2CCCC2)OC	1.29999995	3050680	PubChem:(3050680);PubChem class - safety and toxic	67108866	264.12316	365.265625	2943_sirius_3028	3028
-1225	1	1	1	1	0.5499696175386267	-221.68896858889192	0.9999999999999999	70.76074623267598	C33H38N2O6	[M + H]+	CFMGHURNJYGOCF	InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	5.19999981	11786264	COCONUT:(CNP0422168);Natural Products:(UNPD130454);PubChem:(11786264);SuperNatural:(SN00399098)	3178498	559.28045	703.7825	8514_sirius_9077	9077
-1226	1	1	1	1	0.5499456685327851	-193.06753025046183	0.9999999999999999	95.22473250005318	C23H31NO2	[M + H]+	KQYDZTUSKUWWMV	InChI=1S/C23H31NO2/c1-5-25-23-15-20-19(11-12-24(4)21(20)13-17(2)3)14-22(23)26-16-18-9-7-6-8-10-18/h6-10,14-15,17,21H,5,11-13,16H2,1-4H3	7-ethoxy-2-methyl-1-(2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline	CCOC1=C(C=C2CCN(C(C2=C1)CC(C)C)C)OCC3=CC=CC=C3	5.30000019	2752238;3282870;7055245;7055246;7055247;7055248	COCONUT:(CNP0309009);PubChem:(2752238 3282870 7055245 7055246 7055247 7055248);SuperNatural:(SN00125481 SN00125480);ZINC bio:(ZINC03847342 ZINC03847343)	3153922	354.24329	507.8315625	4636_sirius_4823	4823
-1227	1	2	1	2	0.5498606285020974	-463.56323155516554	0.7909547738693469	21.619942582825562	C39H44N2O6	[M + Na]+	VNBSKOLSTYLJBG	InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3	7-O-Ethylfangchinoline	CCOC1=C(C=C2CCN(C3C2=C1OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C3)OC)C)OC)C)OC	6.69999981	3081672;10461755	MeSH:(3081672);PubChem:(3081672 10461755);PubMed	70	659.30984	676.9920102518797	8080_sirius_8597	8597
-1228	1	5	1	1	0.5498431606925268	-307.48041628900245	0.9999999999999999	34.98503878227259	C38H46N2O6	[M + Na]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	649.32497	690.57359375	8285_sirius_8830	8830
-1229	1	1	1	1	0.5494854039457728	-61.85277633373019	0.9999999999999999	4038.8585237225097	C26H50NO7P	[M + H]+	LSUXCWJOIAWGOU	InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1	2-18:2(9Z,12Z)-lysoPC	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	5.0999999	11005822;11005823;24039329;24871190;54050940;71768169;71768170;87523354;87523355;131770476;131770477	COCONUT:(CNP0419968);HMDB:(62711);PubChem:(11005822 11005823 24039329 24871190 54050940 71768169 71768170 87523354 87523355 131770476 131770477);YMDB Mine;CHEBI:(76084);Training Set;PubMed	34361852010	520.33993	723.7384771800012	8977_sirius_9588	9588
-1230	1	1	1	1	0.5494492713408411	-73.90454190460372	0.9999999999999999	77.47205493835395	C30H26O14	[M + H]+	GLGMQXIELSJUJP	InChI=1S/C30H26O14/c31-11-22-26(40)27(41)30(44-23(39)6-2-12-1-4-14(32)16(34)7-12)29(43-22)25-19(37)9-18(36)24-20(38)10-21(42-28(24)25)13-3-5-15(33)17(35)8-13/h1-10,22,26-27,29-37,40-41H,11H2	Orientin 2''''-O-caffeate	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O	1.79999995	44257966;100953245	COCONUT:(CNP0242686);KNApSAcK:(14103);Natural Products:(UNPD226392 UNPD24464);PubChem:(44257966 100953245);SuperNatural:(SN00364919)	3178514	611.14053	350.3190625	2761_sirius_2841	2841
-1231	1	1	1	1	0.5494363845025138	-151.07924608640408	0.9999999999999999	80.54246714617233	C34H40N2O6	[M + H]+	RUHWSOMSOZCJEE	InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	5.5	11330591;102293745	COCONUT:(CNP0285577);Natural Products:(UNPD170435);PubChem:(11330591 102293745);SuperNatural:(SN00371298)	3178498	573.29666	761.865966796875	9518_sirius_10179	10179
-1232	1	1	1	1	0.5492735718801988	-34.55915094238713	0.9999999999999999	52.11585315059009	C18H36N2O3	[M + H]+	PDQICKRFOKDJCH	InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)	N-Lauroyl-L-lysine	CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O	2.20000005	101041;9927445;87250254	NORMAN:(NS00056007);COCONUT:(CNP0300838);PubChem:(101041 9927445 87250254);PubMed	2359362	329.28065	571.725	5828_sirius_6122	6122
-1233	1	1	2	2	0.5490649494902187	-80.85266293801773	0.9999999999999999	113.83326698498341	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.29019	734.8089843749999	9137_sirius_9762	9762
-1234	1	1	1	1	0.5488598722131616	-78.43707286075374	0.9999999999999999	118.3029634183475	C22H34O10	[M + H]+	IXYCPAHOLNUOGS	InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C	0.0	101862455	COCONUT:(CNP0294668);Natural Products:(UNPD177821);PubChem:(101862455);SuperNatural:(SN00359477)	3178498	459.22307	381.02131835937496	3110_sirius_3201	3201
-1235	1	1	1	1	0.5488309737877488	-79.6277546291259	0.9999999999999999	149.9580725434122	C13H16O2	[M + H]+	FLSIHRBYEUUNFL	InChI=1S/C13H16O2/c1-4-6-10-8-12(15-3)9-11(7-5-2)13(10)14/h4-5,8-9,14H,1-2,6-7H2,3H3	Oprea1_103376	COC1=CC(=C(C(=C1)CC=C)O)CC=C	3.70000005	96532	PubChem class - safety and toxic;PubChem:(96532);PubMed	67108930	205.12256	712.77265625	8771_sirius_9358	9358
-1236	1	1	1	1	0.5486961576908514	-26.862646233824417	0.9999999999999999	76.11575503473163	C16H17NO2	[M + H]+	RAOWOXJDGFFKKD	InChI=1S/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)	Oprea1_423753	COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2	3.0999999	3083797	COCONUT:(CNP0289964);Natural Products:(UNPD159348);PubChem:(3083797);SuperNatural:(SN00249299);PubMed	3178562	256.13301	535.21875	5176_sirius_5401	5401
-1237	1	1	1	1	0.5484839417945117	-76.75223625894203	0.9999999999999999	34.64175976059536	C15H19NO3	[M + K]+	XCBIVSYMPNVWRX	InChI=1S/C15H19NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4,6,10H,1-3,5,7-9,11H2	null	C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3	2.94167876	9965088	COCONUT:(CNP0365715);Natural Products:(UNPD131632);Training Set;PubChem:(9965088);PubMed	2146370	300.1003	477.9725	4236_sirius_4388	4388
-1238	1	2	1	1	0.5480610246179427	-156.80948022005472	0.9999999999999999	101.69954814975414	C22H36O13	[M + H3N + H]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	526.25002	254.63	1387_sirius_1421	1421
-1239	1	1	1	1	0.5477026781736024	-168.79437668634483	0.0	65.82925694774951	C14H14N2O6	[M + H]+	SDOOMIWSQMGJCL	InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)	ACMC-20mono	C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)NC(CC(=O)O)C(=O)O	-0.800000012	10542746;11415512;25203583;90659281	COCONUT:(CNP0239013);PubChem:(10542746 11415512 25203583 90659281);CHEBI:(136722);PubChem class - bio and metabolites;Plantcyc:(2-OXINDOLE-3-ACETYL-ASP);Biocyc:(2-OXINDOLE-3-ACETYL-ASP)	19007522	307.09295	323.01374999999996	2376_sirius_2445	2445
-1240	1	1	3	3	0.5476151578614233	-8.824238463902319	0.9979899497487436	58.816271303048474	C14H25NO10	[M - H2O + H]+	TUXVLTYUDHJDAL	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)	Epitope ID:135849	CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)O)NC(=O)C)O)O)O	-3.70000005	4218710;25060428;45480557;52921582;54335121;53239753;70678824;92222385;91847174;91847998;91848332;91849107;91850512;91851656;91853332;91855341;91862354;91862667;91862802;124835437;124835438;124835439	PubChem:(4218710 25060428 45480557 52921582 54335121 53239753 70678824 92222385 91847174 91847998 91848332 91849107 91850512 91851656 91853332 91855341 91862354 91862667 91862802 124835437 124835438 124835439);CHEBI:(62181 59355 67166 62276);additional;EcoCyc Mine;Training Set;PubMed;KEGG Mine	25770344546	350.14496	64.44749999999999	254_sirius_262	262
-1241	1	1	2	2	0.5475714259447232	-6.529043175476725	0.9999999999999999	104.47216960943317	C15H12O6	[M + H]+	PADQINQHPQKXNL	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H	katuranin	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	1.79999995	662;122850;9838882;9904033;11449086;25244967;59574961;70886510;101888111;118855455	HMDB:(30847 125362);SuperNatural:(SN00348166 SN00158515 SN00020449);ZINC bio:(ZINC13517387 ZINC13517390);additional;MeSH:(662 122850 118855455);Plantcyc:(CPD-15886 DIHYDROKAEMPFEROL-CMPD);PubMed;COCONUT:(CNP0230258 CNP0258968);KNApSAcK:(7234);Natural Products:(UNPD106820 UNPD177044 UNPD8899);PubChem:(662 122850 9838882 9904033 11449086 25244967 59574961 70886510 101888111 118855455);YMDB Mine;CHEBI:(15401 57294 139432);PubChem class - bio and metabolites;KEGG:(C00974);PubChem class - safety and toxic;Training Set;Biocyc:(DIHYDROKAEMPFEROL-CMPD CPD-15886)	34447485310	289.07147	290.6059375	1896_sirius_1945	1945
-1242	1	1	1	1	0.5475253615585396	-68.86384924923632	0.9999999999999999	75.295690473791	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17583	531.76359375	5106_sirius_5326	5326
-1243	1	1	1	1	0.5472391825558062	-135.46348539280334	0.9999999999999999	134.22580400259952	C14H18N4O2	[M + Na]+	DRVXIPMHENHGQH	InChI=1S/C14H18N4O2/c1-3-20-11-5-4-9(7-12(11)19-2)6-10-8-17-14(16)18-13(10)15/h4-5,7-8H,3,6H2,1-2H3,(H4,15,16,17,18)	2,4-Diamino-5-(3-methoxy-4-ethoxybenzyl)pyrimidine	CCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC	2.13449407	463109	PubChem class - safety and toxic;PubChem:(463109);PubMed	67108930	297.13149	580.32140625	6000_sirius_6317	6317
-1244	1	11	1	4	0.5469746463180626	-198.6348696492519	0.906532663316583	35.314191021299486	C29H28O7	[M + H3N + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	506.21783	411.834375	3447_sirius_3561	3561
-1245	1	1	1	1	0.5468520578067638	-10.925945162754326	0.9999999999999999	103.49138008589097	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27988	887.0475085449218	11039_sirius_11821	11821
-1246	1	1	1	1	0.5463893004588491	-338.9414577920677	0.0	96.8022464691156	C16H19NO7	[M + H]+	HAKWNFAAZYTBIV	InChI=1S/C16H19NO7/c1-9(18)17-16(4,15(21)22)8-12-5-6-13(23-10(2)19)14(7-12)24-11(3)20/h5-7H,8H2,1-4H3,(H,17,18)(H,21,22)	N-Acetyl-3,4-bis(acetyloxy)-2-methylphenylalanine	CC(=O)NC(C)(CC1=CC(=C(C=C1)OC(=O)C)OC(=O)C)C(=O)O	0.800000012	579796;7057650;7057651;7057652;7057653	COCONUT:(CNP0145575);PubChem:(579796 7057650 7057651 7057652 7057653);SuperNatural:(SN00128123 SN00128124);ZINC bio:(ZINC03852309 ZINC03852310)	3153922	338.12408	457.33375	3997_sirius_4132	4132
-1247	1	1	3	3	0.5462869526730637	-142.8623028971659	0.9994974874371858	39.13315631433528	C7H7N5O3	[M + H]+	GVUXVETWVIWDEV	InChI=1S/C7H7N5O3/c1-11(8)4-2-3-5(12(13)14)7-6(4)9-15-10-7/h2-3H,8H2,1H3	NBD methylhydrazine	CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])N	0.400000006	3533602	PubChem class - safety and toxic;PubChem:(3533602);PubMed	67108930	210.06131	68.69999999999999	323_sirius_331	331
-1248	1	2	1	6	0.5459882611984518	-149.05439275483545	0.13015075376884422	40.37177347571894	C15H18O8P2	[M + H]+	VDLGGHRYJLOOOT	InChI=1S/C15H18O8P2/c16-24(17,18)14-8-3-1-6-12(14)22-10-5-11-23-13-7-2-4-9-15(13)25(19,20)21/h1-4,6-9H,5,10-11H2,(H2,16,17,18)(H2,19,20,21)	null	C1=CC=C(C(=C1)OCCCOC2=CC=CC=C2P(=O)(O)O)P(=O)(O)O	0.0	1931225;1931226	COCONUT:(CNP0022261);PubChem:(1931225 1931226);SuperNatural:(SN00134427);ZINC bio:(ZINC20029467)	3153922	389.0559	546.8414453125	5404_sirius_5649	5649
-1249	1	1	1	1	0.5457967006458416	-6.1398557623583105	0.9999999999999999	23.20988143535456	C26H28O16	[M + Na]+	YNMFDPCLPIMRFD	InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2	Peltatoside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	-1.70000005	5315208;5484066;13887800;22524612;44584495;44119900;44259093;44259139;44259141;96327579;101630467;102316879;129354321;129354322;129448122;129448123;129448124;129448125	HMDB:(40488);SuperNatural:(SN00240055 SN00290388 SN00169064 SN00039942 SN00259803 SN00300559 SN00242594);ZINC bio:(ZINC67903526);additional;MeSH:(5484066);PubMed;NORMAN:(NS00051351);COCONUT:(CNP0279091);KNApSAcK:(5394);Natural Products:(UNPD21446 UNPD178338 UNPD12408 UNPD155928 UNPD14535 UNPD34416);PubChem:(5315208 5484066 13887800 22524612 44584495 44119900 44259093 44259139 44259141 96327579 101630467 102316879 129354321 129354322 129448122 129448123 129448124 129448125);CHEBI:(139468);PubChem class - bio and metabolites;Training Set	20766846	619.1282	288.62125	1860_sirius_1909	1909
-1250	1	1	1	1	0.5456860039253315	-241.07892157031503	0.9999999999999999	40.69858477807546	C24H31NO8	[M + H]+	LDKVUIURMJHFPP	InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3	Oprea1_037222	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1	0.0	2802238;3792560;6976898;6976899;23822288;44570487;102162598	COCONUT:(CNP0268166);KNApSAcK:(28308);Natural Products:(UNPD186833 UNPD14167);PubChem:(2802238 3792560 6976898 6976899 23822288 44570487 102162598);SuperNatural:(SN00249808 SN00243605);PubMed	3178578	462.21299	243.92125	1244_sirius_1276	1276
-1251	1	1	1	1	0.5451915248170041	-133.85975904144496	0.9999999999999999	43.02795176919123	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13933	405.555	3391_sirius_3502	3502
-1252	1	1	1	1	0.5448947345559095	-191.955886094797	0.9999999999999999	18.260657810458575	C18H17N3O	[M + H]+	XSBUMDBJBFAOCW	InChI=1S/C18H17N3O/c22-18(12-5-4-10-19-11-12)21-16-9-3-7-14-13-6-1-2-8-15(13)20-17(14)16/h1-2,4-6,8,10-11,16,20H,3,7,9H2,(H,21,22)	null	C1CC(C2=C(C1)C3=CC=CC=C3N2)NC(=O)C4=CN=CC=C4	2.5999999	75491743;97488447;97488449	PubChem:(75491743 97488447 97488449);COCONUT:(CNP0249195)	2097154	292.1447	557.21	5600_sirius_5872	5872
-1253	1	1	1	1	0.5445009719434925	-174.18959728123002	0.9999999999999999	83.27317670891642	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12353	455.32457824707035	3971_sirius_4105	4105
-1254	1	1	1	1	0.5444031998926633	-230.2498269351031	0.9999999999999999	52.084946027587996	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22279	767.46125	9590_sirius_10258	10258
-1255	1	2	1	2	0.5440175817558454	-77.033625355155	0.13015075376884425	29.05349563978867	C14H16O9	[M + H3N + H]+	WSFZEAQEXCSTSF	InChI=1S/C14H16O9/c1-2-5-3-6(15)8(16)7(4-5)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-4,9-12,14-19H,1H2,(H,20,21)	null	C=CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	0.100000001	131834383	HMDB:(128008);PubChem:(131834383);PubChem class - bio and metabolites	16777226	346.11385	296.19500000000005	1979_sirius_2031	2031
-1256	1	1	1	1	0.5439785876896978	-179.94556910760917	0.0030150753768844224	35.91490816313283	C36H44O12	[M + Na]+	IOGOTIWRMHPULZ	InChI=1S/C36H44O12/c1-10-18(2)29(40)47-32-33(5,6)27(26(30(41)43-9)45-19(3)37)35(8)23-11-13-34(7)24(15-25(39)46-28(34)21-12-14-44-17-21)22(23)16-36(32,31(35)42)48-20(4)38/h10,12,14,16-17,23-24,26-28,32H,11,13,15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(C3=CC1(C2=O)OC(=O)C)CC(=O)OC4C5=COC=C5)C)C)C(C(=O)OC)OC(=O)C)(C)C	4.0999999	10652040;21672226;100991966	COCONUT:(CNP0225137);Natural Products:(UNPD46237);PubChem:(10652040 21672226 100991966);SuperNatural:(SN00234304);MeSH:(100991966);PubMed	3178566	691.27436	887.9272412109375	11058_sirius_11842	11842
-1257	1	1	1	1	0.5439037730008723	-205.56226290826234	0.9999999999999999	82.75349911091868	C27H30O8	[M - H4O2 + H]+	YIESBGMIFXKPIC	InChI=1S/C27H30O8/c1-34-25-13-17(7-10-23(25)31)5-8-21(29)15-22(30)9-6-18-12-24(32)27(33)26(14-18)35-16-19-3-2-4-20(28)11-19/h2-4,7,10-14,22,28,30-33H,5-6,8-9,15-16H2,1H3	null	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OCC3=CC(=CC=C3)O)O)O)O)O	4.32542133	""	COCONUT:(CNP0093059);SuperNatural:(SN00175885)	3145728	447.18062	649.89234375	7471_sirius_7922	7922
-1258	1	1	1	1	0.5438923894484126	-46.93019696433311	0.9999999999999999	177.01959977939825	C19H30O7	[M + H]+	SZOPSAFLRCYJCX	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.0	9820702;21630888;38346679;38346683;44715458;101641608;101641609;101449893;131752058	COCONUT:(CNP0289995);HMDB:(36822);KNApSAcK:(45497);Natural Products:(UNPD212116 UNPD226631 UNPD159381 UNPD163094 UNPD209743 UNPD209886 UNPD39453);PubChem:(9820702 21630888 38346679 38346683 44715458 101641608 101641609 101449893 131752058);SuperNatural:(SN00028433 SN00028431 SN00028430 SN00028432);CHEBI:(141407);ZINC bio:(ZINC31155429 ZINC31155433 ZINC31155438 ZINC31155443);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609898618	371.20675	346.40625	2702_sirius_2782	2782
-1259	1	1	1	1	0.543473273535166	-86.85140826510491	0.9999999999999999	47.81162198794597	C23H28O6	[M + Na]+	PYVVKTYHVHGNMI	InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3	Ligraminol C	CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC	4.69999981	56599265;76372599;124651930	COCONUT:(CNP0167247);Natural Products:(UNPD202765 UNPD203977 UNPD212075);PubChem:(56599265 76372599 124651930);PubMed;CHEBI:(69665)	2130018	423.17864	744.395	9274_sirius_9913	9913
-1260	1	1	1	1	0.5434359979707856	-231.2834066453652	0.9989949748743718	60.2344264030624	C29H38N2O6	[M + H]+	MOTJMGVDPWRKOC	InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)	Atrasentan	CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4	2.4000001	159594;6101870;5310990;10625530;9914310;11962035;22883727;25191017;25216562;25216564;25216566;25216568;25216694;25216696;25216698;25216829;25216831;54083447;57614586;58480822;69091839;69977291;118673080;134692360	COCONUT:(CNP0020578);PubChem:(159594 6101870 5310990 10625530 9914310 11962035 22883727 25191017 25216562 25216564 25216566 25216568 25216694 25216696 25216698 25216829 25216831 54083447 57614586 58480822 69091839 69977291 118673080 134692360);CHEBI:(135810);PubChem class - bio and metabolites;MeSH:(159594 5310990);PubChem class - safety and toxic;PubMed;PubChem class - drug	119537766	511.281	744.255625	9272_sirius_9911	9911
-1261	1	1	2	2	0.5431411343564514	-109.11139007664384	0.9999999999999999	97.58241759135052	C19H30O10	[M - H2O + H]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	401.18143	395.358125	3283_sirius_3385	3385
-1262	1	1	1	1	0.5429821311616527	-13.55114461184875	0.9999999999999999	137.33420889016202	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29488	983.598926076889	12524_sirius_13487	13487
-1263	1	1	1	1	0.5429028082016878	-347.48235083274585	0.9989949748743718	76.87219876040227	C39H52O7	[M + H]+	PSZQSRHVPFUXNO	InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3	null	CC(=C)C12CCC3(C1C4CCC5C(C4(CC3)C)(CCC6C5(C(C(C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2	7.7331996	""	COCONUT:(CNP0279709);Natural Products:(UNPD140204)	2129920	633.37893	851.6175	10579_sirius_11333	11333
-1264	1	1	1	1	0.5427559640106004	-104.12343982739638	0.9999999999999999	159.46786413215173	C19H16O4	[M + H]+	RLRPREWKWJPMKC	InChI=1S/C19H16O4/c1-2-11-21-16-7-5-15(6-8-16)17(20)9-3-14-4-10-18-19(12-14)23-13-22-18/h2-10,12H,1,11,13H2	3-(1,3-Benzodioxol-5-yl)-1-(4-(2-propenyloxy)phenyl)-2-propen-1-one	C=CCOC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	4.13669348	6446410	PubChem:(6446410);PubChem class - safety and toxic	67108866	309.11268	618.4475	6796_sirius_7185	7185
-1265	1	1	1	1	0.5424486887141492	-33.464446136768075	0.9999999999999999	106.69654465109856	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.29038	868.84818359375	10815_sirius_11586	11586
-1266	1	1	1	1	0.5423575148142613	-22.05395469641097	0.9999999999999999	75.94755838603744	C22H28O5	[M + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	373.20151	683.5825	8168_sirius_8700	8700
-1267	1	1	1	1	0.5423211156231843	-39.00592669741514	0.9999999999999999	203.7324128726721	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08114	617.8637939453124	6785_sirius_7174	7174
-1268	1	1	1	1	0.5421539272338016	-131.54393354867028	0.9934673366834171	52.810006027777504	C24H30O10	[M + H3N + H]+	RAUJLZYZMCGPMP	InChI=1S/C24H30O10/c1-27-17-11-15(12-18(28-2)21(17)31-5)23(25)33-9-7-8-10-34-24(26)16-13-19(29-3)22(32-6)20(14-16)30-4/h11-14H,7-10H2,1-6H3	butane-1,4-diyl bis(3,4,5-trimethoxybenzoate)	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.9000001	57184	PubChem:(57184);PubChem class - safety and toxic	67108866	496.21848	502.7415625	4578_sirius_4758	4758
-1269	1	1	1	1	0.5419399121603391	-201.97135240931084	0.9999999999999999	180.85908903865098	C22H31NO2	[M + H]+	IAWYRTFTWHDMDC	InChI=1S/C22H31NO2/c1-19(2)18-23-22(24)13-11-9-7-5-4-6-8-10-12-20-14-16-21(25-3)17-15-20/h7,9-17,19H,4-6,8,18H2,1-3H3,(H,23,24)	(2E,4E,10E)-11-(4-methoxyphenyl)-N-(2-methylpropyl)undeca-2,4,10-trienamide	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC=C(C=C1)OC	5.9000001	17754953	COCONUT:(CNP0257645);Natural Products:(UNPD56240);PubChem:(17754953);SuperNatural:(SN00324283)	3178498	342.24305	551.5699999999999	5502_sirius_5764	5764
-1270	1	1	1	1	0.5417811334482542	-7.837555227064132	0.9999999999999999	157.30533034512175	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31149	975.6966388613876	12421_sirius_13354	13354
-1271	1	1	1	1	0.5406157788141487	-358.72006063455774	0.9999999999999999	33.42929824482124	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.2444	616.5485205078124	6742_sirius_7124	7124
-1272	1	1	1	1	0.5404432958585558	-79.56424324722687	0.9999999999999999	82.563095140981	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24843	844.3657429161667	10460_sirius_11203	11203
-1273	1	1	1	1	0.5402153239640377	-6.780276287532843	0.9999999999999999	167.61220935298832	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31069	959.18375	12174_sirius_13080	13080
-1274	1	1	1	1	0.5400683476428899	-9.737088564892781	0.9999999999999999	128.753533125483	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29532	937.5838720703125	11827_sirius_12696	12696
-1275	1	1	1	1	0.5400639553602409	-107.60742126377275	0.9999999999999999	65.98645297207575	C14H23NO	[M + H]+	BFZBGTMIBOQWBA	InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3	Sarmentine	CCCCCC=CC=CC(=O)N1CCCC1	3.70000005	157276;6440616;46935132;71752156	COCONUT:(CNP0194124);HMDB:(38840);KNApSAcK:(31306);Natural Products:(UNPD12770);PubChem:(157276 6440616 46935132 71752156);SuperNatural:(SN00261411);CHEBI:(70092);PubChem class - bio and metabolites;MeSH:(6440616);PubMed	19955838	222.18574	674.6992218017579	7995_sirius_8499	8499
-1276	1	1	1	1	0.5400534923952456	-168.89576103704488	0.9999999999999999	41.04502675689137	C13H22N2O2	[M + H]+	KBJHHEFKAJHHGN	InChI=1S/C13H22N2O2/c16-12(14-8-1-2-9-14)6-5-7-13(17)15-10-3-4-11-15/h1-11H2	Oprea1_797596	C1CCN(C1)C(=O)CCCC(=O)N2CCCC2	0.400000006	2804873	NORMAN:(NS00015933);PubChem:(2804873);PubMed	262210	239.17592	378.98421874999997	3081_sirius_3170	3170
-1277	1	1	1	1	0.5399276931532808	-117.42492847494766	0.9999999999999999	62.04523845935462	C13H13NO2	[M + H]+	NFZJMRAKWPGACP	InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2	AmbscPOD_75/0401	C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2	1.89954567	763253;763255	COCONUT:(CNP0277712);Natural Products:(UNPD16260);PubChem:(763253 763255);PubMed	2129986	216.10228	322.66390625	2365_sirius_2434	2434
-1278	1	1	1	1	0.5395248501567784	-105.31689325898452	0.9999999999999999	123.27456485783236	C23H41NO	[M + H]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	348.32658	966.8475000000001	12300_sirius_13219	13219
-1279	1	1	2	2	0.5390103234911415	-81.21197617370514	0.9999999999999999	83.54708045793775	C36H36N2O8	[M + H]+	XYTYRVFKBJENPE	InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)	Cannabisin D	COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O	4.9000001	11592584;44584134;73022545;71448965	COCONUT:(CNP0205337);KNApSAcK:(664);Natural Products:(UNPD109343 UNPD164858);PubChem:(11592584 44584134 73022545 71448965);SuperNatural:(SN00304743);KEGG:(C17908);PubMed	3178834	625.25506	396.58859375	3302_sirius_3406	3406
-1280	1	1	1	1	0.5388960158779685	-44.09701948329818	0.9999999999999999	110.30449658137532	C19H25NO3	[M + H]+	YGEPXHUKZDDRBW	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	4.0999999	12985527	COCONUT:(CNP0143668);Natural Products:(UNPD49472);PubChem:(12985527);SuperNatural:(SN00289686)	3178498	316.19164	709.6932421875001	8663_sirius_9239	9239
-1281	1	1	1	1	0.5388141830057874	-251.38726586190876	0.9999999999999999	114.73007104447844	C21H23NO6	[M + H]+	CRCZFYDSRBICEU	InChI=1S/C21H23NO6/c23-19(22-9-7-13(8-10-22)20(24)25)12-27-14-5-6-16-15-3-1-2-4-17(15)21(26)28-18(16)11-14/h5-6,11,13H,1-4,7-10,12H2,(H,24,25)	1-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]piperidine-4-carboxylate	C1CCC2=C(C1)C3=C(C=C(C=C3)OCC(=O)N4CCC(CC4)C(=O)O)OC2=O	2.4000001	1773455;1773456	COCONUT:(CNP0197831 CNP0383282);PubChem:(1773455 1773456);SuperNatural:(SN00058022);PubMed;ZINC bio:(ZINC02118703)	3153986	386.16053	722.2725	8944_sirius_9549	9549
-1282	1	1	2	2	0.5385649036208716	-199.7641424369996	0.9999999999999999	151.80751140100563	C23H35NO2	[M + H]+	CYIRNKIFROUCMA	InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3	null	CC12CCC3C(C1CCC2NCCCCCO)CCC4=C3C=CC(=C4)O	5.08746862	10473548	MeSH:(10473548);PubChem:(10473548);PubMed	70	358.27446	587.25390625	6152_sirius_6485	6485
-1283	1	1	1	1	0.5385078344472765	-262.5134126134548	0.9999999999999999	34.4662765687102	C19H25NO6	[M + H]+	CXRVPWLVIASLKP	InChI=1S/C19H25NO6/c1-21-14-7-12(8-15(22-2)18(14)25-5)11-20-13-9-16(23-3)19(26-6)17(10-13)24-4/h7-10,20H,11H2,1-6H3	3,4,5-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]aniline	COC1=CC(=CC(=C1OC)OC)CNC2=CC(=C(C(=C2)OC)OC)OC	3.20000005	4049030	PubChem class - safety and toxic;PubChem:(4049030);PubMed	67108930	364.17582	499.861796875	4557_sirius_4737	4737
-1284	1	1	1	1	0.5384376327622117	-274.7168030168514	0.9934673366834171	66.53047882562034	C24H35NO5	[M + H]+	JHAYEQICABJSTP	InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)	Deccox	CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC	6.80000019	29112;117064464;126456208	NORMAN:(NS00010345);PubChem class - food;PubChem:(29112 117064464 126456208);ZINC bio:(ZINC38139853);additional;MeSH:(29112);PubChem class - safety and toxic;Training Set;PubMed	202137670	418.25944	683.2855908203126	8172_sirius_8704	8704
-1285	1	1	1	1	0.5381700899789073	-129.7481671041145	0.9999999999999999	50.23217043558725	C21H27NO3	[M + K]+	PKLGRWSJBLGIBF	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2	ACMC-20lcjq	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.80000019	9974595;71319353	HMDB:(30339);SuperNatural:(SN00037014);ZINC bio:(ZINC14658236);additional;MeSH:(9974595);PubMed;COCONUT:(CNP0342237);Natural Products:(UNPD140346);PubChem:(9974595 71319353);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613518	380.16283	749.7794567629695	9375_sirius_10025	10025
-1286	1	1	1	1	0.5379951406917033	-82.29321055084208	0.9999999999999999	73.14236667660236	C17H29NO10	[M + H]+	QCHGZRADLYPSQB	InChI=1S/C17H29NO10/c1-6(2)8(4-18)27-17-15(24)13(22)11(20)9(28-17)5-25-16-14(23)12(21)10(19)7(3)26-16/h6-17,19-24H,5H2,1-3H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C(C)C)O)O)O)O)O)O	-2.5	45359648	COCONUT:(CNP0347506);Training Set;PubChem:(45359648);additional	2637826	408.18712	325.72640624999997	2431_sirius_2503	2503
-1287	1	1	2	2	0.5375897737430346	-1.641969804239902	0.9999999999999999	65.68387679612209	C11H12O5	[M + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	225.0762	258.055	1413_sirius_1450	1450
-1288	1	1	1	1	0.537150469289702	-395.6180568335507	0.9999999999999999	93.82607345225412	C33H45NO7	[M + H]+	DUKDVBVPSCXKKO	InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3	3-[10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NCCC6=CC(=C(C=C6)OC)OC)O	4.62240696	3805450;16402626;44663578;99569970;99569971;99569972;99569973;124901262;124901263;124901264;135639121	COCONUT:(CNP0287547);PubChem:(3805450 16402626 44663578 99569970 99569971 99569972 99569973 124901262 124901263 124901264 135639121);SuperNatural:(SN00108835);ZINC bio:(ZINC70692358)	3153922	568.32777	521.3262500000001	4901_sirius_5107	5107
-1289	1	1	3	3	0.5368965714392998	-55.45766545843004	0.9999999999999999	65.6256773241204	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12271	740.2965624999999	9245_sirius_9880	9880
-1290	1	1	1	1	0.5361454442053759	-216.33297125858	0.9989949748743718	27.421566676601863	C17H23NO4	[M + H]+	AEFPCFUCFQBXDQ	InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3	Convolamine	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	2.86791849	1549053;933131;420422;6347545;17750992;50903623	COCONUT:(CNP0186395 CNP0254703);KNApSAcK:(2287);Natural Products:(UNPD118588);PubChem:(1549053 933131 420422 6347545 17750992 50903623);SuperNatural:(SN00047763 SN00369013);CHEBI:(3868 104025);ZINC bio:(ZINC00525855);additional;KEGG:(C10854);Training Set;PubMed	3727730	306.17067	479.08046875	4246_sirius_4398	4398
-1291	1	1	1	1	0.5360029287705114	-66.12751785585463	0.9999999999999999	59.73006256124715	C12H13NO5	[M + H]+	SVFKZPQPMMZHLZ	InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	Oprea1_559484	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O	0.300000012	562665;13958181;73903885	COCONUT:(CNP0003661);HMDB:(29355);PubChem:(562665 13958181 73903885);ZINC bio:(ZINC13373496 ZINC13373497);PubChem class - bio and metabolites;PubMed	18882634	252.08685	281.16041607717864	1745_sirius_1790	1790
-1292	1	1	1	1	0.5356153373236827	-196.2589368643352	0.9999999999999999	41.52080791510989	C15H27NO	[M + Na]+	QBDDXKUFMFRNPR	InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3	null	CCCCCCCC=CC(=O)N1CCCCC1	4.5	10966538;53427389	COCONUT:(CNP0090363);Natural Products:(UNPD35883);PubChem:(10966538 53427389);PubMed	2129986	260.19868	786.305	9822_sirius_10514	10514
-1293	1	1	1	1	0.5355626170711165	-11.743108224161034	0.9999999999999999	84.17609117107871	C23H28O8	[M + H3N + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	450.21281	512.9920068359374	4736_sirius_4929	4929
-1294	1	1	2	2	0.535471520276157	-117.95921938010218	0.9999999999999999	58.25749456163203	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13921	248.8680078125	1314_sirius_1348	1348
-1295	1	1	3	3	0.5354358548443084	-80.36239760518312	0.9999999999999999	77.70608159003106	C14H18O9	[M + H]+	RWNMKVWJIWFKJP	InChI=1S/C14H18O9/c1-6-13(8(16)3-4-20-6)23-14-12(19)11(18)10(17)9(22-14)5-21-7(2)15/h3-4,9-12,14,17-19H,5H2,1-2H3	null	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)C)O)O)O	-1.39999998	11088814	COCONUT:(CNP0152136);Natural Products:(UNPD179605);PubChem:(11088814);SuperNatural:(SN00342111)	3178498	331.10303	66.06625	285_sirius_293	293
-1296	1	1	2	2	0.5353352650478902	-93.7053550604066	0.9999999999999999	159.4317125561739	C8H15NO7	[M + H]+	LZKNVSNNPRQZJB	InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)	N-Acetyl-D-glucosaminate	CC(=O)NC(C(C(C(CO)O)O)O)C(=O)O	-3.4000001	439414;5460401;18641370;16126796;16126797;16126799;20831692;54060595	PubChem:(439414 5460401 18641370 16126796 16126797 16126799 20831692 54060595);CHEBI:(38440 16948 28655 38439);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C01133);PubMed;Biocyc:(CPD-370)	17196648802	238.09244	63.20375	238_sirius_246	246
-1297	1	1	1	1	0.5350522219295382	-105.72416677737684	0.9999999999999999	47.152016678383525	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.12836	400.99375	3338_sirius_3445	3445
-1298	1	1	1	1	0.5346315866002348	-9.7313826198822	0.9999999999999999	109.20122972317888	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32633	982.8069531250001	12511_sirius_13472	13472
-1299	1	1	1	1	0.5340680820308497	-243.78918528545975	0.0	71.42178259107901	C28H31NO6	[M + H]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	478.22287	765.0116406249999	9550_sirius_10213	10213
-1300	1	1	1	1	0.5338956352195369	-161.02577308588707	0.9999999999999999	77.43156508599638	C22H18O9	[M + H]+	KRGDXHCBNLBSJP	InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)22(29)31-19-9-14-15(25)7-13(24)8-18(14)30-21(19)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2	Epigallocatechin 3-O-(4-hydroxybenzoate)	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC=C(C=C4)O	2.5656445	11697561;44257118;73065481;87780966;87892016	COCONUT:(CNP0278959);KNApSAcK:(8902);Natural Products:(UNPD149414);PubChem:(11697561 44257118 73065481 87780966 87892016);SuperNatural:(SN00248531)	3178514	427.10286	234.5675	1163_sirius_1194	1194
-1301	1	1	1	8	0.5337082726506148	-423.5485365110761	0.6341708542713569	31.01117574298279	C35H49NO14	[M + H]+	GBGKTTJTBOSFMU	InChI=1S/C35H49NO14/c1-7-18(2)15-20(4)24(38)17-25(39)48-28-27(40)33(49-29(30(41)42)34(47,31(43)44)35(28,50-33)32(45)46)14-13-19(3)26(36-22(6)37)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,38,40,47H,3,7,13-17H2,1-2,4-6H3,(H,36,37)(H,41,42)(H,43,44)(H,45,46)	null	CCC(C)CC(C)C(CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)NC(=O)C)O)O	3.20000005	139585633	PubChem:(139585633);COCONUT:(CNP0355800)	2097154	708.32299	450.3965625	3888_sirius_4015	4015
-1302	1	1	1	1	0.5333737180779318	-7.54142663665247	0.9999999999999999	154.961305816601	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31058	990.2843237304687	12635_sirius_13617	13617
-1303	1	1	1	1	0.5330764971457772	-177.32510298348683	0.9994974874371859	36.78149946029005	C34H38O9	[M + H]+	UMZBFWHMYGDVSO	InChI=1S/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3	null	CC1(C(C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)OC(=O)C6=CC=CC=C6)C	4.19999981	14587325;23259004	COCONUT:(CNP0218224);KNApSAcK:(24108);Natural Products:(UNPD17999);PubChem:(14587325 23259004);SuperNatural:(SN00331249)	3178514	591.26063	945.9148505988717	11942_sirius_12821	12821
-1304	1	1	1	1	0.532988945450757	-61.561616514648954	0.9999999999999999	109.12560920350259	C18H23NO3	[M + H]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	302.17534	630.4163258398697	7015_sirius_7420	7420
-1305	1	1	1	1	0.5328421126665621	-117.04469428255076	0.9999999999999999	110.430533374863	C23H35NO	[M + H]+	VPLAVHOOGNSQTN	InChI=1S/C23H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h8-11,17,20H,2-5,12-16,18-19,21-22H2,1H3	null	CCCCCC#CC=CC=CCCCCC=CC(=O)N1CCCCC1	6.8206377	""	COCONUT:(CNP0183069);Natural Products:(UNPD127784)	2129920	342.27969	895.9300000000001	11167_sirius_11958	11958
-1306	1	1	1	1	0.5326220774955333	-91.6501497548589	0.9919597989949749	44.54266406253169	C18H17NO6	[M + H]+	HUBVPPBIEOCMIE	InChI=1S/C18H17NO6/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)19-17-12(18(22)23)4-3-5-13(17)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)	2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid	COC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=CC=C2O)C(=O)O)OC	2.79999995	11617114;35027278;53394573	COCONUT;Training Set;PubChem:(11617114 35027278 53394573);additional	2637826	344.11358	354.07875	2792_sirius_2874	2874
-1307	1	1	1	1	0.5324178596290582	-147.08209499511565	0.9999999999999999	35.45097020772321	C17H19NO5	[M + K]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	356.08942	529.637890625	5054_sirius_5270	5270
-1308	1	1	1	1	0.5324084713480002	-79.81913432145639	0.9999999999999999	36.54467514336657	C22H24O7	[M + Na]+	SKZNJIJSGSQNJQ	InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3	null	COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	46231908;75180349	MeSH:(46231908);PubChem:(46231908 75180349);PubMed	70	423.14198	716.61875	8852_sirius_9446	9446
-1309	1	1	1	1	0.5323368263585171	-11.492120911467994	0.9999999999999999	65.75685665656195	C22H43NO2	[M + H]+	YDKRGMXLBRWZJR	InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)	Anandamide (20:l, n-9)	CCCCCCCCC=CCCCCCCCCCC(=O)NCCO	7.4000001	5283452;101930500	PubChem:(5283452 101930500);PubMed;CHEBI:(73725)	98	354.33732	1016.3667686605454	12903_sirius_13919	13919
-1310	1	1	1	1	0.5323256257156878	-131.13643467581693	0.9999999999999999	119.23797318013693	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29548	971.4887937808037	12349_sirius_13274	13274
-1311	1	1	1	1	0.5318666513342799	-36.551332926159965	0.9999999999999999	54.54311443261814	C22H24O7	[M + H3N + H]+	RIFBQSYJCBHCGJ	InChI=1S/C22H24O7/c1-24-17-5-4-13(8-18(17)25-2)7-16-15(11-27-22(16)23)6-14-9-19(26-3)21-20(10-14)28-12-29-21/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3	null	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4)OC	3.79999995	45783174	COCONUT:(CNP0062658);PubChem:(45783174);SuperNatural:(SN00034257 SN00034256 SN00034254 SN00034255);PubMed;ZINC bio:(ZINC35465494 ZINC35465497 ZINC35465500 ZINC35465503)	3153986	418.18684	600.845	6407_sirius_6755	6755
-1312	1	1	1	1	0.5313420587187142	-40.654209825633394	0.9999999999999999	118.58023116615294	C18H23NO3	[M + H]+	AQKACENWDQZESU	InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)	7-Benzo[1,3]dioxol-5-yl-hepta-2,4-dienoic acid isobutyl-amide	CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C=C1)OCO2	4.02044344	637860;643765;78200770	COCONUT:(CNP0117264);Natural Products:(UNPD112338 UNPD18726);PubChem:(637860 643765 78200770);SuperNatural:(SN00294046 SN00143335);CHEBI:(70102);PubMed	3178594	302.1758	669.6657801055908	7809_sirius_8287	8287
-1313	1	1	1	1	0.5305849639446616	-127.36152880043035	0.004020100502512564	46.20103950470395	C24H28O9	[M + H]+	FOHDLKIPCXMQAD	InChI=1S/C24H28O9/c1-26-15-7-12(8-16(27-2)22(15)30-5)20-14-11-32-21(19(14)24(25)33-20)13-9-17(28-3)23(31-6)18(10-13)29-4/h7-10,14,19-21H,11H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3C(=O)O2)C4=CC(=C(C(=C4)OC)OC)OC	2.94007874	""	COCONUT:(CNP0255847);Natural Products:(UNPD20966)	2129920	461.18137	451.40500000000003	3897_sirius_4025	4025
-1314	1	1	1	1	0.5298892907720227	-247.04772503471875	0.9999999999999999	74.5501161727426	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.2648	670.469296875	7885_sirius_8375	8375
-1315	1	1	1	1	0.5298784646691019	-15.826385994758638	0.9999999999999999	119.40222955838418	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.2798	972.3358750420224	12362_sirius_13290	13290
-1316	1	2	1	1	0.5297003388863694	-126.0098146993228	0.9999999999999999	100.82392389023873	C27H36O13	[M + H3N + H]+	MXXTUSVIMMILLV	InChI=1S/C27H36O13/c1-5-15-16(11-21(29)37-9-8-14-6-7-18(34-2)19(10-14)35-3)17(25(33)36-4)13-38-26(15)40-27-24(32)23(31)22(30)20(12-28)39-27/h5-7,10,13,16,20,22-24,26-28,30-32H,8-9,11-12H2,1-4H3	null	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)OC)OC	0.200000003	10531060	COCONUT:(CNP0414427);KNApSAcK:(33129);Natural Products:(UNPD168191 UNPD192368);PubChem:(10531060);SuperNatural:(SN00163543 SN00259356 SN00224180)	3178514	586.25037	301.9225	2080_sirius_2137	2137
-1317	1	1	1	1	0.5296242006916271	-68.77099540373226	0.9999999999999999	11.238618471513789	C16H17NO3	[M + Na]+	MKWVXVLEKSXJMR	InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)	Oprea1_211388	COC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2)OC	2.76213598	669342	COCONUT:(CNP0316879);Training Set;PubChem:(669342);PubMed	2113602	294.11054	546.7100628395608	5402_sirius_5647	5647
-1318	1	10	1	4	0.5296008414777534	-333.22105186990757	0.06633165829145729	55.52425575212099	C32H41N5O5	[M + Na]+	ZNGWVDHOGXOCTA	InChI=1S/C32H41N5O5/c1-21-9-11-22(12-10-21)18-34-30(40)27(17-24-19-33-26-8-6-5-7-25(24)26)36-29(39)23-13-15-37(16-14-23)28(38)20-35-31(41)42-32(2,3)4/h5-12,19,23,27,33H,13-18,20H2,1-4H3,(H,34,40)(H,35,41)(H,36,39)	tert-butyl N-[2-[4-[[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate	CC1=CC=C(C=C1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(CC4)C(=O)CNC(=O)OC(C)(C)C	3.5	3572478;16400835	COCONUT:(CNP0381770);PubChem:(3572478 16400835);ZINC bio:(ZINC70687813)	2105346	598.2995	610.0050000000001	6614_sirius_6982	6982
-1319	1	1	1	1	0.5293389526611046	-223.80119095538117	0.9939698492462311	11.80653057424884	C20H29NO4	[M + Na]+	CWWGEJKQPHMAOY	InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3	Ethyl N-Boc-4-benzylpiperidine-4-carboxylate	CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2	3.5999999	16218271	PubChem:(16218271);PubChem class - safety and toxic	67108866	370.19925	642.228125	7316_sirius_7760	7760
-1320	1	1	1	1	0.5292919126932311	-108.68577991393231	0.9964824120603014	89.04126320946803	C24H24O8	[M + H]+	PUECXWNPTGYJMV	InChI=1S/C24H24O8/c1-16(25)31-21-11-8-19(15-23(21)32-17(2)26)9-12-24(27)30-13-5-6-18-7-10-20(28-3)22(14-18)29-4/h5-12,14-15H,13H2,1-4H3	null	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC=CC2=CC(=C(C=C2)OC)OC)OC(=O)C	3.79999995	91404053;101432621	COCONUT:(CNP0134996);Natural Products:(UNPD197887);PubChem:(91404053 101432621);PubMed	2129986	441.15491	560.0462500000001	5651_sirius_5928	5928
-1321	1	1	1	1	0.5285101982176019	-150.06933234564016	0.9999999999999999	75.01387239806591	C15H19NO3	[M - H2O + H]+	XCBIVSYMPNVWRX	InChI=1S/C15H19NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4,6,10H,1-3,5,7-9,11H2	null	C1CCN(CC1)C(=O)CCC2=CC3=C(C=C2)OCO3	2.94167876	9965088	COCONUT:(CNP0365715);Natural Products:(UNPD131632);Training Set;PubChem:(9965088);PubMed	2146370	244.13347	487.58147705078125	4359_sirius_4521	4521
-1322	1	1	1	1	0.5282115955485961	-57.33391041824465	0.9999999999999999	62.19236403062978	C12H22O8	[M + Na]+	NAZWEYCCNXURCL	InChI=1S/C12H22O8/c1-6(2-3-8(14)15)5-19-12-11(18)10(17)9(16)7(4-13)20-12/h6-7,9-13,16-18H,2-5H2,1H3,(H,14,15)	null	CC(CCC(=O)O)COC1C(C(C(C(O1)CO)O)O)O	-1.39999998	91607694;91420217	COCONUT:(CNP0130636);Natural Products:(UNPD148995);PubChem:(91607694 91420217);SuperNatural:(SN00282631);PubMed	3178562	317.12132	227.93757812500002	1098_sirius_1128	1128
-1323	1	1	1	1	0.5279939716964073	-60.90293394664583	0.9999999999999999	75.97143387937557	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24832	876.4302922534944	10923_sirius_11697	11697
-1324	1	1	1	1	0.527838799275023	-141.5825426796425	0.9999999999999999	100.88286050517404	C26H39NO3	[M + H]+	GMPNJJVIJHGHTQ	InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28)	(2E,4E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4-dienamide	CC(C)CNC(=O)C=CC=CCCCCCCCCCCC1=CC2=C(C=C1)OCO2	8.30000019	11761449	COCONUT:(CNP0200260);Natural Products:(UNPD155302);PubChem:(11761449);SuperNatural:(SN00353392)	3178498	414.30085	963.22734375	12241_sirius_13156	13156
-1325	1	1	1	1	0.5277621136318436	-203.709004492442	0.9999999999999999	105.88917949121581	C27H31NO6	[M + Na]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	488.20464	748.920849609375	9329_sirius_9972	9972
-1326	1	1	1	1	0.527547357560706	-5.448144488723716	0.9994974874371858	31.831535086272424	C26H28O16	[M + Na]+	YNMFDPCLPIMRFD	InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2	Peltatoside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	-1.70000005	5315208;5484066;13887800;22524612;44584495;44119900;44259093;44259139;44259141;96327579;101630467;102316879;129354321;129354322;129448122;129448123;129448124;129448125	HMDB:(40488);SuperNatural:(SN00240055 SN00290388 SN00169064 SN00039942 SN00259803 SN00300559 SN00242594);ZINC bio:(ZINC67903526);additional;MeSH:(5484066);PubMed;NORMAN:(NS00051351);COCONUT:(CNP0279091);KNApSAcK:(5394);Natural Products:(UNPD21446 UNPD178338 UNPD12408 UNPD155928 UNPD14535 UNPD34416);PubChem:(5315208 5484066 13887800 22524612 44584495 44119900 44259093 44259139 44259141 96327579 101630467 102316879 129354321 129354322 129448122 129448123 129448124 129448125);CHEBI:(139468);PubChem class - bio and metabolites;Training Set	20766846	619.1275	280.549375	1722_sirius_1766	1766
-1327	1	1	1	1	0.5274830377002475	-9.956576973655059	0.9999999999999999	128.94549924934762	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31093	946.121381596247	11950_sirius_12830	12830
-1328	1	1	1	1	0.5274465086501237	-32.80306769108012	0.9999999999999999	205.76206110620163	C13H16O3	[M + H]+	WACVTIABRPEUPH	InChI=1S/C13H16O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h5-9H,1H2,2-4H3	null	COC1=CC(=C(C=C1C=CC=C)OC)OC	2.92772579	15790736;85447604;91751384	COCONUT:(CNP0271941);Natural Products:(UNPD75156 UNPD228438 UNPD150555);PubChem:(15790736 85447604 91751384);SuperNatural:(SN00356210);PubMed	3178562	221.1176	673.2952343750001	7952_sirius_8453	8453
-1329	1	1	1	1	0.5273400324511212	-76.9107114213777	0.9999999999999999	50.597459557009685	C11H9NO3	[M + H]+	RSTKLPZEZYGQPY	InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)	indole-pyr	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	1.27819753	803;5460337;102472945	HMDB:(60484);ZINC bio:(ZINC01532617);additional;MeSH:(803);Plantcyc:(INDOLE_PYRUVATE);PubMed;NORMAN:(NS00014851);COCONUT:(CNP0280248 CNP0333328);Natural Products:(UNPD99031);PubChem:(803 5460337 102472945);CHEBI:(29750 17640);PubChem class - bio and metabolites;KEGG:(C00331);PubChem class - safety and toxic;YMDB:(169);Training Set;Biocyc:(INDOLE_PYRUVATE)	87026030	204.06601	102.10289062499999	572_sirius_584	584
-1330	1	1	1	1	0.5267468038704474	-51.253211391416514	0.9999999999999999	55.970223262583964	C19H30O7	[M + H]+	SZOPSAFLRCYJCX	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.0	9820702;21630888;38346679;38346683;44715458;101641608;101641609;101449893;131752058	COCONUT:(CNP0289995);HMDB:(36822);KNApSAcK:(45497);Natural Products:(UNPD212116 UNPD226631 UNPD159381 UNPD163094 UNPD209743 UNPD209886 UNPD39453);PubChem:(9820702 21630888 38346679 38346683 44715458 101641608 101641609 101449893 131752058);SuperNatural:(SN00028433 SN00028431 SN00028430 SN00028432);CHEBI:(141407);ZINC bio:(ZINC31155429 ZINC31155433 ZINC31155438 ZINC31155443);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609898618	371.20706	354.28999999999996	2801_sirius_2884	2884
-1331	1	1	1	1	0.5267259112025711	-52.38178337963063	0.9999999999999999	101.5025062550017	C20H27NO3	[M + H]+	VBHDFZGBKBFFDM	InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2	Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(C1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.5	21580214;68856635;131752412	COCONUT:(CNP0238317);HMDB:(38646);Natural Products:(UNPD142958);PubChem:(21580214 68856635 131752412);CHEBI:(70097);PubChem class - bio and metabolites;PubMed	18907242	330.20732	725.37	8998_sirius_9610	9610
-1332	1	1	2	2	0.5266947602793327	-34.154620454766345	0.9999999999999999	182.19147604140733	C8H14N2O5S	[M + H]+	RITKHVBHSGLULN	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)	gammaGluCys	C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N	-3.79999995	842;123938;7059430;13922647;11402445;23615402;88449105;89927773;138401401	HMDB:(1049);SuperNatural:(SN00215907);ZINC bio:(ZINC03870040);additional;MeSH:(123938);Plantcyc:(L-GAMMA-GLUTAMYLCYSTEINE);PubMed;NORMAN:(NS00014839);COCONUT:(CNP0083298 CNP0201590);KNApSAcK:(7507);Natural Products:(UNPD120518);PubChem:(842 123938 7059430 13922647 11402445 23615402 88449105 89927773 138401401);CHEBI:(17515 58173);PubChem class - bio and metabolites;KEGG:(C00669);PubChem class - safety and toxic;YMDB:(252);Training Set;Biocyc:(L-GAMMA-GLUTAMYLCYSTEINE)	88074622	251.06998	60.17865234375	138_sirius_146	146
-1333	1	1	1	1	0.5266315433950919	-70.69594078148717	0.9999999999999999	90.82769876712229	C13H16O2	[M + H3N + H]+	QJAPFSSVKIZTMR	InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3	Spectrum_000164	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C	3.20000005	442916	HMDB:(30770);SuperNatural:(SN00001339);ZINC bio:(ZINC00338221);additional;MeSH:(442916);PubMed;COCONUT:(CNP0183794);KNApSAcK:(2699);Natural Products:(UNPD156714);PubChem:(442916);PubChem class - bio and metabolites;KEGG:(C10702);Training Set	20504926	222.14925	239.30671875	1226_sirius_1258	1258
-1334	1	1	1	1	0.5261990398832285	-20.940514213331184	0.9999999999999999	85.80373987247668	C24H45NO	[M + H]+	LMZPUHBJSQVRHE	InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)	N-Isobutyl-2,4-icosadienamide	CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	9.80000019	162757;6441067	COCONUT:(CNP0143591);Natural Products:(UNPD110062 UNPD230676 UNPD59669);PubChem:(162757 6441067);SuperNatural:(SN00379404 SN00288854);MeSH:(162757 6441067);PubMed	3178566	364.35758	1037.65390625	13086_sirius_14124	14124
-1335	1	1	3	3	0.5259567569922191	-3.3767795609300193	0.9999999999999999	159.92568548437794	C23H28O7	[M - H2O + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	399.18101	582.5301562500001	6078_sirius_6407	6407
-1336	1	1	1	1	0.5257740415300574	-91.89971079290947	0.9999999999999999	45.010822697210074	C15H16O10	[M - H2O + H]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	339.0717	187.2975	751_sirius_771	771
-1337	1	2	1	4	0.5256361897114525	-129.44068145991804	0.464321608040201	20.235405613001937	C18H11NO4	[M + H]+	BZLSBGPHEXHPAQ	InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)15-14-9(4-5-19-16(11)14)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3	Bianfugedine	COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5	3.0999999	126022	COCONUT:(CNP0211540);KNApSAcK:(25774);Natural Products:(UNPD119390);PubChem:(126022);SuperNatural:(SN00157396);MeSH:(126022);PubMed	3178582	306.07681	509.7846875	4658_sirius_4845	4845
-1338	1	1	1	1	0.5255200058189187	-78.75335514759963	0.9999999999999999	118.44941897162295	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23259	814.4577829095722	10112_sirius_10832	10832
-1339	1	1	1	1	0.5254510039457306	-56.44239669712133	0.9999999999999999	78.08153449105961	C21H34O11	[M + H3N + H]+	JGMROMZJBQKIDK	InChI=1S/C21H34O11/c1-9-5-4-6-21(2,3)12(9)18(28)32-20-17(27)15(25)14(24)11(31-20)8-30-19-16(26)13(23)10(22)7-29-19/h10-11,13-17,19-20,22-27H,4-8H2,1-3H3	null	CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-1.39999998	45783015;45783035;51694525;51694526;51694527;51694528;98683181;100854686;124871081;124871082	COCONUT:(CNP0127052);Natural Products:(UNPD40850);PubChem:(45783015 45783035 51694525 51694526 51694527 51694528 98683181 100854686 124871081 124871082);SuperNatural:(SN00034450 SN00034438 SN00317062 SN00034449 SN00034452 SN00034437 SN00034439 SN00034440 SN00034451);ZINC bio:(ZINC35465911 ZINC35465913 ZINC35465916 ZINC35465918 ZINC35465943 ZINC35465945 ZINC35465948 ZINC35465951);additional;Training Set	3727362	480.24446	328.3632178329583	2465_sirius_2538	2538
-1340	1	1	1	1	0.5251481430455972	-91.21333180126541	0.9999999999999999	151.37131483930148	C22H34O10	[M + H]+	IXYCPAHOLNUOGS	InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C	0.0	101862455	COCONUT:(CNP0294668);Natural Products:(UNPD177821);PubChem:(101862455);SuperNatural:(SN00359477)	3178498	459.22294	389.32817655010274	3212_sirius_3308	3308
-1341	1	1	1	1	0.5251233009502774	-191.43473506074494	0.9999999999999999	53.63871863900443	C19H17NO5	[M + H]+	YQKXNEWHNMPIKL	InChI=1S/C19H17NO5/c21-19(6-3-13-1-4-15-17(9-13)24-11-22-15)20-8-7-14-2-5-16-18(10-14)25-12-23-16/h1-6,9-10H,7-8,11-12H2,(H,20,21)	(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]prop-2-enamide	C1OC2=C(O1)C=C(C=C2)CCNC(=O)C=CC3=CC4=C(C=C3)OCO4	3.20000005	14237548;69227513	COCONUT:(CNP0212883);KNApSAcK:(28200);Natural Products:(UNPD41813);PubChem:(14237548 69227513);SuperNatural:(SN00355785);ZINC bio:(ZINC15121616)	3186706	340.11961	825.9525000000001	10257_sirius_10990	10990
-1342	1	1	1	2	0.5249063381756763	-302.5581907409555	0.9839195979899498	39.17700274069465	C13H20N4O4	[M + Na]+	GBSPLYVCKRQDRS	InChI=1S/C13H20N4O4/c1-9(17-7-12(20)15(3)13(21)8-17)4-16-5-10(18)14(2)11(19)6-16/h9H,4-8H2,1-3H3	4,4''-(2r)-propane-1,2-diylbis(1-methylpiperazine-2,6-dione)	CC(CN1CC(=O)N(C(=O)C1)C)N2CC(=O)N(C(=O)C2)C	-1.0	126086;10108597;16722850	MeSH:(126086 10108597);PubChem:(126086 10108597 16722850);PubMed	70	319.13724	575.3	5910_sirius_6214	6214
-1343	1	1	1	1	0.5249046557555871	-25.42576156570163	0.9999999999999999	113.48585908938126	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21789	738.69208984375	9206_sirius_9836	9836
-1344	1	1	1	1	0.524778073415576	-87.42831593970381	0.9999999999999999	232.54648012919503	C13H16O2	[M + H]+	FLSIHRBYEUUNFL	InChI=1S/C13H16O2/c1-4-6-10-8-12(15-3)9-11(7-5-2)13(10)14/h4-5,8-9,14H,1-2,6-7H2,3H3	Oprea1_103376	COC1=CC(=C(C(=C1)CC=C)O)CC=C	3.70000005	96532	PubChem class - safety and toxic;PubChem:(96532);PubMed	67108930	205.12271	537.95060546875	5248_sirius_5481	5481
-1345	1	1	1	1	0.5247233702210589	-187.16289771141757	0.9999999999999999	112.58778025932365	C26H30O15	[M + H]+	RSOASCRBGDBQFY	InChI=1S/C26H30O15/c27-7-14-17(32)19(34)24(40-26-21(36)18(33)20(35)25(37)41-26)23(39-14)16-11(30)5-10(29)15-12(31)6-13(38-22(15)16)8-1-3-9(28)4-2-8/h1-5,13-14,17-21,23-30,32-37H,6-7H2	null	C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)O)O)O)O)C5=CC=C(C=C5)O	-2.06221724	""	COCONUT:(CNP0087292)	2097152	583.16677	234.52541982650757	1165_sirius_1196	1196
-1346	1	1	1	1	0.5246723480484646	-296.2095852559901	0.9999999999999999	52.76873625218678	C18H25NO7	[M + H]+	HIJHNNAKJPQRND	InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-11(22-4)6-8-12/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)	N-[8-Hydroxy-6-(4-methoxy-phenoxy)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl]-acetamide	CC(=O)NC1C(C2C(COC(O2)(C)C)OC1OC3=CC=C(C=C3)OC)O	0.699999988	3151000;7164159;7164160;7164161;7164162;11874663;11887440;11887441;11887442;11887443;42560136;42560137	COCONUT:(CNP0319122);PubChem:(3151000 7164159 7164160 7164161 7164162 11874663 11887440 11887441 11887442 11887443 42560136 42560137);SuperNatural:(SN00070051);PubMed;ZINC bio:(ZINC04043164)	3153986	368.17095	366.98355957031254	2974_sirius_3062	3062
-1347	1	1	1	1	0.5243374370072416	-161.5699923688336	0.9999999999999999	45.771357206471656	C12H22N2O3	[M + Na]+	BRALNIZWIQDXAA	InChI=1S/C12H22N2O3/c1-2-4-11(15)13-6-3-5-12(16)14-7-9-17-10-8-14/h2-10H2,1H3,(H,13,15)	N-(4-morpholin-4-yl-4-oxobutyl)butanamide	CCCC(=O)NCCCC(=O)N1CCOCC1	-0.200000003	3067789	PubChem:(3067789);PubChem class - safety and toxic	67108866	265.15231	451.7125	3903_sirius_4031	4031
-1348	1	1	2	2	0.5242878995042914	-100.66370374291954	0.9999999999999999	160.737300177088	C12H15NO5	[M + H]+	UKDKTHYZLXZOSS	InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)	N-Acetylvanilalanine	CC(=O)NC(CC1=CC(=C(C=C1)O)OC)C(=O)O	0.640788317	12681285;12681286;12681287	COCONUT:(CNP0084972);HMDB:(11716);PubChem:(12681285 12681286 12681287);CHEBI:(88403);ZINC bio:(ZINC39268170 ZINC39268171);PubChem class - bio and metabolites;Training Set	18898986	254.10257	75.77	453_sirius_463	463
-1349	1	1	2	2	0.5241642888687944	-70.1398695021616	0.9999999999999999	71.69634486936046	C16H18O7	[M - H2O + H]+	ADEXVVHMWRYPCI	InChI=1S/C16H18O7/c1-10(17)23-12-7-8-13(18)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3	Ellipeiopsol A	CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)O	-0.100000001	636536;22297212;56958775	COCONUT:(CNP0242783);Natural Products:(UNPD205998);PubChem:(636536 22297212 56958775)	2129922	305.10254	610.39765625	6627_sirius_6995	6995
-1350	1	1	1	1	0.5240473277355308	-84.67662652552619	0.9999999999999999	132.96162765184852	C20H31NO	[M + H]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	302.24859	856.5108529663087	10624_sirius_11383	11383
-1351	1	1	1	4	0.5237784385415546	-549.1633061596439	0.778391959798995	22.63172203071497	C45H67N3O9	[M + H]+	CIWKZNOTFZGIGW	InChI=1S/C45H67N3O9/c1-31(49)12-14-35(15-17-37(51)30-47-24-20-33-9-5-4-6-10-33)39(56-32(2)50)28-41(57-43(54)45-21-8-7-11-36(45)16-19-42(53)48-45)44(22-25-46-26-23-44)29-34-13-18-38(52)40(27-34)55-3/h4-6,9-10,13,18,27,31,35-37,39,41,46-47,49,51-52H,7-8,11-12,14-17,19-26,28-30H2,1-3H3,(H,48,53)	null	CC(CCC(CCC(CNCCC1=CC=CC=C1)O)C(CC(C2(CCNCC2)CC3=CC(=C(C=C3)O)OC)OC(=O)C45CCCCC4CCC(=O)N5)OC(=O)C)O	6.74343014	""	COCONUT:(CNP0190137 CNP0298772);SuperNatural:(SN00175186)	3145728	794.49541	623.6353125	6904_sirius_7299	7299
-1352	1	1	2	2	0.5236678940468659	-80.83177751427215	0.9999999999999999	155.4055292957266	C14H18O4	[M + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	251.12795	636.2112500000001	7204_sirius_7633	7633
-1353	1	1	1	1	0.5234341011008465	-100.16002711485426	0.9999999999999999	109.72625261423991	C14H21NO	[M + H]+	HTSNFXAICLXZMA	InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3	Preclamol	CCCN1CCCC(C1)C2=CC(=CC=C2)O	3.0	55445;202478;5311189	PubChem:(55445 202478 5311189);CHEBI:(125440);additional;MeSH:(55445 5311189);PubChem class - safety and toxic;Training Set;PubMed	67649638	220.16989	654.5938908505998	7538_sirius_7992	7992
-1354	1	1	1	1	0.5233432125669522	-9.572215568179876	0.9999999999999999	143.99327562402055	C23H30O7	[M + H3N + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	436.23354	636.1012499999999	7209_sirius_7639	7639
-1355	1	1	1	1	0.5230405341795823	-211.71805047280864	0.9999999999999999	86.53075106171175	C20H21NO5	[M + H]+	RLWJIETUBNSFMD	InChI=1S/C20H21NO5/c1-23-16-6-3-14(11-18(16)24-2)5-8-20(22)21-10-9-15-4-7-17-19(12-15)26-13-25-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)	(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC3=C(C=C2)OCO3)OC	3.53120589	18159637;54273630	COCONUT:(CNP0254343);Natural Products:(UNPD28525);PubChem:(18159637 54273630);SuperNatural:(SN00309844);ZINC bio:(ZINC14688624)	3186690	356.14978	670.1912500000001	7844_sirius_8327	8327
-1356	1	1	1	1	0.5227832576049748	-38.8550510570784	0.9999999999999999	47.92004364350257	C17H17NO3	[M + H]+	RXGUTQNKCXHALN	InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)	p-coumaroyltyramine	C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O	2.88729334	89322;5372945;13939145	HMDB:(39521);SuperNatural:(SN00002438);ZINC bio:(ZINC01662779);MeSH:(5372945);Plantcyc:(CPD-8943);PubMed;COCONUT:(CNP0182970);KNApSAcK:(27418);Natural Products:(UNPD41257 UNPD127539 UNPD213692);PubChem:(89322 5372945 13939145);CHEBI:(65665);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8943)	20113534	284.12883	369.08177346825596	2989_sirius_3077	3077
-1357	1	1	1	1	0.5224297719145973	-175.56857681977849	0.9999999999999999	86.13859054701132	C18H21NO4	[M - H2O + H]+	BRUQQQPBMZOVGD	InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3	Combunox	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	1.36912572	4635;6445;5748682;5284603;5464087;9904960;11518351;15558979;21677760;40467218;45040173;46782660;60022138;60022139;60078548;56845869;56845871;57590841;59105818;59105832;59105841;57733956;57745540;58665285;59253422;59666329;59666350;59666339;59666344;59666349;59666354;59666362;59666363;59666369;59666372;59666373;59666376;59666378;59666381;59666385;59666388;59666393;59666394;59666404;59666412;59666419;59666424;59666440;59666442;59666443;59666446;59666449;59666452;59666459;59666462;59666466;59666472;59666473;59666478;59666485;59666486;59666487;59666491;59666492;59666493;59666499;59666500;59666506;59666518;59666520;59666521;59666527;59666548;59666552;59666554;59666564;59666566;59666567;59666569;59666573;59666577;59666580;59666582;59666595;59666600;59666607;59666614;59666618;59666628;59666639;59666640;59666643;59666649;59666650;59666652;59666653;59666655;59666671;59666672;59666675;59666684;59666688;59666694;59666695;59666702;59666703;59666704;59666706;59666710;59666713;59666714;59666730;59666735;59666740;59666743;59666752;59666754;59666759;59666762;59666765;59666773;59666777;59666780;59666781;59666783;59666792;59666793;59666799;59666800;59666803;59666805;59666806;59666814;59666818;59666827;59666844;59666846;59666850;59666859;59666864;59666869;59666870;59666872;59666874;59666875;59666876;59666878;59666883;59666884;59666885;59666889;59666894;59666896;59666906;59666909;59666917;59666922;59666923;59666926;59666931;59666936;59666939;59666945;59666946;59666949;59666953;59666959;59666963;59666966;59666967;59666970;59666972;59666973;59666977;59666982;59666986;59666997;59667000;59667008;59667017;59667019;59667026;59667028;59667029;59667030;59667032;59667035;59667048;59667055;59667056;59667058;59667059;59667062;59667073;59667076;59667081;59667084;59667085;59667091;59667096;59667115;59667116;59667122;59667124;59667125;59667126;59667129;59667135;59667142;59667149;59667152;59667153;59667156;59667167;59667176;59667178;59667179;59667183;59667184;59667192;59667201;59667202;59667204;59667205;59667210;59667220;59667223;59667229;59667233;59667241;59667242;59667250;59667262;59667270;59667277;59667281;59667283;59667290;59667293;59667296;59667300;59667304;59667309;59667311;59667313;59885223;68519466;68025362;71751409;71751411;70803265;70809194;70998939;90392253;135158184	HMDB:(14640);ZINC bio:(ZINC00403533);additional;HSDB:(76-42-6);MeSH:(4635 5284603);PubMed;NORMAN:(NS00010443);COCONUT:(CNP0374793);PubChem:(4635 6445 5748682 5284603 5464087 9904960 11518351 15558979 21677760 40467218 45040173 46782660 60022138 60022139 60078548 56845869 56845871 57590841 59105818 59105832 59105841 57733956 57745540 58665285 59253422 59666329 59666350 59666339 59666344 59666349 59666354 59666362 59666363 59666369 59666372 59666373 59666376 59666378 59666381 59666385 59666388 59666393 59666394 59666404 59666412 59666419 59666424 59666440 59666442 59666443 59666446 59666449 59666452 59666459 59666462 59666466 59666472 59666473 59666478 59666485 59666486 59666487 59666491 59666492 59666493 59666499 59666500 59666506 59666518 59666520 59666521 59666527 59666548 59666552 59666554 59666564 59666566 59666567 59666569 59666573 59666577 59666580 59666582 59666595 59666600 59666607 59666614 59666618 59666628 59666639 59666640 59666643 59666649 59666650 59666652 59666653 59666655 59666671 59666672 59666675 59666684 59666688 59666694 59666695 59666702 59666703 59666704 59666706 59666710 59666713 59666714 59666730 59666735 59666740 59666743 59666752 59666754 59666759 59666762 59666765 59666773 59666777 59666780 59666781 59666783 59666792 59666793 59666799 59666800 59666803 59666805 59666806 59666814 59666818 59666827 59666844 59666846 59666850 59666859 59666864 59666869 59666870 59666872 59666874 59666875 59666876 59666878 59666883 59666884 59666885 59666889 59666894 59666896 59666906 59666909 59666917 59666922 59666923 59666926 59666931 59666936 59666939 59666945 59666946 59666949 59666953 59666959 59666963 59666966 59666967 59666970 59666972 59666973 59666977 59666982 59666986 59666997 59667000 59667008 59667017 59667019 59667026 59667028 59667029 59667030 59667032 59667035 59667048 59667055 59667056 59667058 59667059 59667062 59667073 59667076 59667081 59667084 59667085 59667091 59667096 59667115 59667116 59667122 59667124 59667125 59667126 59667129 59667135 59667142 59667149 59667152 59667153 59667156 59667167 59667176 59667178 59667179 59667183 59667184 59667192 59667201 59667202 59667204 59667205 59667210 59667220 59667223 59667229 59667233 59667241 59667242 59667250 59667262 59667270 59667277 59667281 59667283 59667290 59667293 59667296 59667300 59667304 59667309 59667311 59667313 59885223 68519466 68025362 71751409 71751411 70803265 70809194 70998939 90392253 135158184);CHEBI:(134686 7852);PubChem class - bio and metabolites;KEGG:(C08018);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-22083)	120351598	298.14434	556.5931681334972	5590_sirius_5862	5862
-1358	1	1	1	1	0.5223697089817082	-52.3951910846495	0.9999999999999999	136.07341214664032	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23257	782.0298019766808	9773_sirius_10463	10463
-1359	1	1	2	2	0.5220983135018012	-49.0775147428473	0.9999999999999999	80.35426335725478	C23H34O13	[M - H2O + H]+	MEQABCBSWBJKFR	InChI=1S/C23H34O13/c1-4-5-10-6-11(31-2)21(12(7-10)32-3)36-23-20(30)18(28)16(26)14(35-23)9-33-22-19(29)17(27)15(25)13(8-24)34-22/h4,6-7,13-20,22-30H,1,5,8-9H2,2-3H3	null	COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC)CC=C	-1.10244131	""	COCONUT:(CNP0127417);Natural Products:(UNPD212517)	2129920	501.19714	428.54999999999995	3602_sirius_3718	3718
-1360	1	1	1	1	0.5219873240618006	-381.96026665070013	0.9999999999999999	38.16711284591451	C25H37NO7	[M + H]+	XDPZRTZZFOLITE	InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)	N-(4-heptyloxyphenyl)(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0 .0<2,6>]dodec-7-yl)carboxamide	CCCCCCCOC1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C	4.4000001	3775481;16397485;99846091;97354058;97354059;97354060;97354061;100857349;124528244;124302272	COCONUT:(CNP0337216);PubChem:(3775481 16397485 99846091 97354058 97354059 97354060 97354061 100857349 124528244 124302272);SuperNatural:(SN00063970);ZINC bio:(ZINC02674101)	3153922	464.26526	699.1083984375	8442_sirius_9001	9001
-1361	1	1	1	1	0.5219406143611182	-188.47776507761944	0.9999999999999999	111.12064612520436	C18H23NO4	[M + H]+	AZNMXIXFMAWPME	InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3	Dihydrowisanine	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2	3.0	6441090	COCONUT:(CNP0317241);MeSH:(6441090);Natural Products:(UNPD77133);PubChem:(6441090);PubMed	2129990	318.17052	511.42477188110354	4688_sirius_4879	4879
-1362	1	1	1	1	0.521906303291309	-278.0651917195737	0.9999999999999999	60.78115171655587	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.26467	579.62203125	6007_sirius_6325	6325
-1363	1	1	1	1	0.52155829519769	-42.26947655086531	0.9999999999999999	110.99434447246459	C21H22O6	[M + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	371.14931	609.2484375	6594_sirius_6962	6962
-1364	1	1	1	1	0.5214862363155693	-214.0085697975773	0.9944723618090452	49.271132194579536	C17H21NO6	[M + H]+	VPNXFZWWAAFRSP	InChI=1S/C17H21NO6/c1-10-13-4-3-12(23-2)7-15(13)24-17(22)14(10)5-6-16(21)18-8-11(20)9-19/h3-4,7,11,19-20H,5-6,8-9H2,1-2H3,(H,18,21)	N-(2,3-dihydroxypropyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NCC(CO)O	0.0	16407807;40854967;40854970	COCONUT:(CNP0392378);PubChem:(16407807 40854967 40854970);SuperNatural:(SN00082167 SN00082168);ZINC bio:(ZINC08879940 ZINC08879942)	3153922	336.14498	420.435	3523_sirius_3638	3638
-1365	1	1	1	1	0.5214833819580181	-10.785674434724061	0.9999999999999999	65.43457289593641	C6H13O9P	[M - H4O2 + H]+	NBSCHQHZLSJFNQ	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)	bmse000016	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	-4.19999981	208;5958;65127;439198;439284;439404;439427;440100;447096;449526;4178491;4459709;9817215;9859975;10848963;12314997;11536233;10038266;12598269;11651816;11651817;11701643;10332946;10422797;10422798;11499884;16219407;21604864;21604865;23421197;23421199;23421200;25200774;25244236;24802166;42609823;44589902;44629605;46936284;51351673;51351674;59660207;59660208;66804219;72200063;71048769;70828590;90657928;90087729;92043642;89530481;89533633;92144442;92331698;92331699;92450038;102072969;101251820;100983220;124302956;124303605;129703999;129800866;133556303;134813555;135054589;135070792	HMDB:(1078 1401 3498);SuperNatural:(SN00005991 SN00006877 SN00368182 SN00005992);ZINC bio:(ZINC01529564 ZINC01532857 ZINC03869395 ZINC03869396 ZINC03869397 ZINC03869398 ZINC03875374 ZINC03875375 ZINC04096188 ZINC08551508 ZINC13540027);additional;MeSH:(65127 25244236);Plantcyc:(CPD-15711 GLC-6-P CPD-15712 CPD-1241 D-HEXOSE-6-PHOSPHATE MANNOSE-6P ALPHA-GLC-6-P);PubMed;NORMAN:(NS00015226);COCONUT:(CNP0093800 CNP0209092);KNApSAcK:(7307);Natural Products:(UNPD119019 UNPD208877);PubChem:(208 5958 65127 439198 439284 439404 439427 440100 447096 449526 4178491 4459709 9817215 9859975 10848963 12314997 11536233 10038266 12598269 11651816 11651817 11701643 10332946 10422797 10422798 11499884 16219407 21604864 21604865 23421197 23421199 23421200 25200774 25244236 24802166 42609823 44589902 44629605 46936284 51351673 51351674 59660207 59660208 66804219 72200063 71048769 70828590 90657928 90087729 92043642 89530481 89533633 92144442 92331698 92331699 92450038 102072969 101251820 100983220 124302956 124303605 129703999 129800866 133556303 134813555 135054589 135070792);CHEBI:(49728 91004 61548 58735 58247 134068 4170 4141 136602 58225 47944 43896 17719 48066 17665 61567 60332 61667 41076);PubChem class - bio and metabolites;KEGG:(C00275 C01172 C02965 C03735 C00668 C01113 C00092 C02962);YMDB:(2311 311 947 966 242);Training Set;Biocyc:(CPD-15711 GLC-6-P CPD-15712 CPD-1241 D-HEXOSE-6-PHOSPHATE MANNOSE-6P CPD1A0-6282 ALPHA-GLC-6-P SMA-0000014 SMA-0000409)	20965758	225.01645	62.3275	191_sirius_199	199
-1366	1	1	1	1	0.5214060922713967	-82.10351122065038	0.9999999999999999	31.46243133921619	C24H32O7	[M + Na]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	455.20478	673.264375	7954_sirius_8455	8455
-1367	1	1	2	3	0.5213083194835743	-7.028135214203928	0.9999999999999999	138.70364429551546	C24H43NO	[M + H]+	GQCWFFNZERNJJC	InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)	null	CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C	8.89999962	10338645;85114799;91697634	COCONUT:(CNP0186388);HMDB:(32032);Natural Products:(UNPD117895);PubChem:(10338645 85114799 91697634);SuperNatural:(SN00252562);PubChem class - bio and metabolites;Training Set;PubMed	19972170	362.34198	1014.30908203125	12889_sirius_13903	13903
-1368	1	1	1	1	0.5211717421800339	-11.215703183825521	0.9999999999999999	127.50408589592604	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20703	630.8401953124999	7066_sirius_7475	7475
-1369	1	1	1	1	0.5211063525813984	-147.75708094957707	0.9994974874371858	43.11303584909947	C16H9NO3	[M + H]+	KPVDACWQNCRKTG	InChI=1S/C16H9NO3/c18-16-10-6-12-15(20-7-19-12)14-9-4-2-1-3-8(9)5-11(17-16)13(10)14/h1-6H,7H2,(H,17,18)	Cepharanone A	C1OC2=C(O1)C3=C4C(=C2)C(=O)NC4=CC5=CC=CC=C53	3.0999999	148745	COCONUT:(CNP0285499);KNApSAcK:(25790);Natural Products:(UNPD188983);PubChem:(148745);SuperNatural:(SN00345398);PubChem class - bio and metabolites;PubMed	19955794	264.06582	564.4325	5724_sirius_6008	6008
-1370	1	1	2	2	0.520789332521672	-7.036127037062648	0.9999999999999999	140.0030412567731	C11H12O4	[M + H]+	HJBWJAPEBGSQPR	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)	bmse010210	COC1=C(C=C(C=C1)C=CC(=O)O)OC	1.78963172	16848;1585025;1585026;717531;5547436;5140696;45039059;71434102	HMDB:(34315 138526);SuperNatural:(SN00247808 SN00157690 SN00001059);ZINC bio:(ZINC00116202 ZINC06007189);additional;MeSH:(717531);PubMed;NORMAN:(NS00015131);COCONUT:(CNP0052700 CNP0235910);KNApSAcK:(33558);Natural Products:(UNPD220209 UNPD108647);PubChem:(16848 1585025 1585026 717531 5547436 5140696 45039059 71434102);YMDB Mine;CHEBI:(86549);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	43037548670	209.08114	855.465859375	10626_sirius_11385	11385
-1371	1	1	1	1	0.5206337314547287	-39.577019068980334	0.9999999999999999	119.98442207171291	C18H23NO3	[M + H]+	AQKACENWDQZESU	InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)	7-Benzo[1,3]dioxol-5-yl-hepta-2,4-dienoic acid isobutyl-amide	CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C=C1)OCO2	4.02044344	637860;643765;78200770	COCONUT:(CNP0117264);Natural Products:(UNPD112338 UNPD18726);PubChem:(637860 643765 78200770);SuperNatural:(SN00294046 SN00143335);CHEBI:(70102);PubMed	3178594	302.17552	662.5150000000001	7627_sirius_8085	8085
-1372	1	1	3	3	0.5205142481817222	-2.5044482013880858	0.9999999999999999	139.92330496286786	C23H28O7	[M - H2O + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	399.18067	403.6575	3373_sirius_3484	3484
-1373	1	1	1	1	0.5203378181763272	-262.22275968454693	0.9994974874371858	64.23822587440189	C22H22N2O7	[M + H]+	JUJUXFNLVHSWIW	InChI=1S/C22H22N2O7/c1-4-9-31-22(28)12-5-7-13(8-6-12)23-20(26)18-19(25)14-10-16(29-2)17(30-3)11-15(14)24-21(18)27/h5-8,10-11H,4,9H2,1-3H3,(H,23,26)(H2,24,25,27)	propyl 4-[(2-hydroxy-6,7-dimethoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate	CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O	3.0	54682423	COCONUT:(CNP0373366);PubChem:(54682423);ZINC bio:(ZINC09356727)	2105346	427.15118	296.865625	1992_sirius_2045	2045
-1374	1	1	1	1	0.5200562914001863	-25.960345637230574	0.9999999999999999	52.96987754023159	C19H21NO2	[M + H]+	ORJVQPIHKOARKV	InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3	Nuciferin	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC	3.4000001	10146;22156;3108374;11860168	COCONUT:(CNP0245929 CNP0314435);KNApSAcK:(25976);Natural Products:(UNPD35205 UNPD182207);PubChem:(10146 22156 3108374 11860168);SuperNatural:(SN00155779 SN00246457);ZINC bio:(ZINC00320695);additional;MeSH:(10146);PubChem class - safety and toxic;Training Set;PubMed	70836310	296.16524	411.5098877688596	3445_sirius_3559	3559
-1375	1	1	1	1	0.52002048146653	-163.19877681809365	0.9989949748743718	107.74324567331746	C28H38O12	[M + H3N + H]+	GVXNZPLKTNIODT	InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3	null	CC(C(C1=CC(=C(C(=C1)OC)O)OC)OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC	2.20000005	101542787	COCONUT:(CNP0076494);MeSH:(101542787);PubChem:(101542787)	2097158	584.27097	380.536123046875	3093_sirius_3183	3183
-1376	1	1	1	1	0.5199469622028349	-200.64711689546556	0.0	66.17298304683487	C27H30N2O7	[M + H]+	FCIBOKOZTHETRV	InChI=1S/C27H30N2O7/c1-32-21-11-10-17(14-22(21)33-2)12-13-28-27(31)19-8-6-7-9-20(19)29-26(30)18-15-23(34-3)25(36-5)24(16-18)35-4/h6-11,14-16H,12-13H2,1-5H3,(H,28,31)(H,29,30)	N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)OC	4.4000001	4094581	COCONUT:(CNP0395774);PubChem:(4094581);SuperNatural:(SN00097960);ZINC bio:(ZINC20762967)	3153922	495.21338	324.209375	2403_sirius_2473	2473
-1377	1	1	1	1	0.5192059445997179	-72.63631950609187	0.9969849246231155	34.105553200796514	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20232	663.438955078125	7649_sirius_8108	8108
-1378	1	1	2	2	0.5191362090275403	-75.55866685131558	0.9999999999999999	70.73456166408234	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30572	940.595	11870_sirius_12744	12744
-1379	1	1	1	1	0.5189119738920756	-14.098834796920167	0.9999999999999999	104.62868204567715	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32676	962.6334375	12234_sirius_13149	13149
-1380	1	1	2	2	0.5188956230685783	-57.70935257251426	0.9999999999999999	140.37433362122695	C17H21NO5	[M - H2O + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	302.13925	526.5031572103501	4973_sirius_5183	5183
-1381	1	1	1	1	0.5186019550251753	-39.17924770455648	0.9999999999999999	103.30433662201581	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27946	959.1652812761928	12199_sirius_13108	13108
-1382	1	1	1	1	0.5179050486237405	-47.51400309201364	0.9999999999999999	121.28215305637033	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22828	616.0065625	6730_sirius_7109	7109
-1383	1	1	1	1	0.5172147380429749	-23.5254759856209	0.9999999999999999	65.69804524070383	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40578	903.2027734375	11283_sirius_12091	12091
-1384	1	1	1	1	0.5170980324472336	-88.00428174016696	0.9999999999999999	60.605643924484696	C29H32O16	[M + H]+	STVDBJBIGCSBKU	InChI=1S/C29H32O16/c1-10(31)41-9-18-22(37)23(38)25(40)29(44-18)45-28-24(39)21(36)17(8-30)43-27(28)20-14(34)6-13(33)19-15(35)7-16(42-26(19)20)11-2-4-12(32)5-3-11/h2-7,17-18,21-25,27-30,32-34,36-40H,8-9H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-1.39999998	101574751	COCONUT:(CNP0152975);Natural Products:(UNPD229023);PubChem:(101574751)	2129922	637.17709	305.0275	2143_sirius_2200	2200
-1385	1	1	1	1	0.5167216836213505	-143.2702098745211	0.9999999999999999	77.83177854376912	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12323	506.232686460954	4619_sirius_4806	4806
-1386	1	1	1	1	0.5166434633862648	-16.586010592435095	0.9999999999999999	40.89259837829806	C21H27NO4	[M + H]+	KGPAYJZAMGEDIQ	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3	Laudanosine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	3.70000005	15548;73397;978314;6957955;6957956;24180313;131668300	HMDB:(30213);SuperNatural:(SN00155856 SN00048021);ZINC bio:(ZINC00621828 ZINC00621833);additional;MeSH:(15548 73397);Plantcyc:(CPD-15741);PubMed;NORMAN:(NS00002032);COCONUT:(CNP0123663 CNP0236332);KNApSAcK:(28454);Natural Products:(UNPD195024 UNPD153560);PubChem:(15548 73397 978314 6957955 6957956 24180313 131668300);CHEBI:(136734 91599 6389 134210);PubChem class - bio and metabolites;KEGG:(C09558);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-15741)	88009086	358.20194	295.09607421875	1963_sirius_2015	2015
-1387	1	1	1	1	0.5165916093975437	-220.39745362867654	0.01155778894472362	22.052185831864755	C26H28N2O6	[M + K]+	SXWRLWSWZJRXGT	InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29)	N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4-dimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)OC)OC)OC	4.4000001	17234058	COCONUT:(CNP0392929);Training Set;PubChem:(17234058);SuperNatural:(SN00085731);ZINC bio:(ZINC12371311)	3170306	503.15892	529.31	5030_sirius_5241	5241
-1388	1	1	1	1	0.5164889808583235	-109.3075955350009	0.9999999999999999	43.85065055546633	C14H15NO	[M + H]+	UZCUKRQNGYSLLG	InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,11-12H2	1-(Phenylpropioloyl)piperidine	C1CCN(CC1)C(=O)C#CC2=CC=CC=C2	2.79999995	99266	PubChem:(99266);PubChem class - safety and toxic	67108866	214.12309	626.94484375	6996_sirius_7401	7401
-1389	1	1	1	1	0.5164419015960597	-165.5335692100867	0.0	66.50686661321976	C23H32O9	[M + H]+	GNMYZMZOACOUID	InChI=1S/C23H32O9/c1-3-4-5-6-7-8-9-10-13-11-14(25)17(19(27)16(13)23(30)31-2)22-21(29)20(28)18(26)15(12-24)32-22/h5-8,11,15,18,20-22,24-29H,3-4,9-10,12H2,1-2H3	null	CCCC=CC=CCCC1=CC(=C(C(=C1C(=O)OC)O)C2C(C(C(C(O2)CO)O)O)O)O	2.4000001	38358774;85503103;102524436	COCONUT:(CNP0348234);PubChem:(38358774 85503103 102524436);SuperNatural:(SN00029707);ZINC bio:(ZINC31165285);additional;Training Set	3694594	453.21246	963.46	12245_sirius_13161	13161
-1390	1	1	1	1	0.5158507412573498	-18.685109975665142	0.9999999999999999	125.26048111357412	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29504	929.4113080582023	11725_sirius_12582	12582
-1391	1	1	1	1	0.5155915091017973	-157.82761572568225	0.9999999999999999	97.6377906130326	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15504	466.35203674316404	4103_sirius_4245	4245
-1392	1	1	1	1	0.5155114353609938	-83.82090549168213	0.9999999999999999	170.2166271519019	C23H37NO	[M + H]+	ZIEPIRVCAKINMK	InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,9-10,14-15,17,20H,2-5,8,11-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCC=CCCCC=CC=CC(=O)N1CCCCC1	6.80000019	75528923	COCONUT:(CNP0087010);Training Set;PubChem:(75528923)	2113538	344.29508	911.41625	11393_sirius_12213	12213
-1393	1	1	1	1	0.5153832259744966	-206.9477361129459	0.9999999999999999	135.60630319005745	C20H27NO4	[M + H]+	HXLAFSUPPDYFEO	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3	Bevantolol	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	3.47339821	2372;13591018;36688219;36690918;36690919;134229286	COCONUT:(CNP0021693);HMDB:(15409);PubChem:(2372 13591018 36688219 36690918 36690919 134229286);CHEBI:(238698 59185 59184);ZINC bio:(ZINC01542891 ZINC01719652);PubChem class - bio and metabolites;MeSH:(2372);PubMed;PubChem class - drug	52437102	346.20153	329.0625	2473_sirius_2546	2546
-1394	1	1	1	1	0.5150580278743273	-43.84130561956838	0.9999999999999999	114.10430462215793	C30H26O13	[M + H]+	XIKYOEXOYRWIOU	InChI=1S/C30H26O13/c31-12-22-26(39)27(40)30(43-23(38)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)10-18(35)24-20(37)11-21(41-28(24)25)14-4-7-16(33)17(34)9-14/h1-11,22,26-27,29-36,39-40H,12H2	null	C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O	2.20000005	102004864;129539830;129539831;129539832;137796331;138392191	COCONUT:(CNP0141435 CNP0247789);Natural Products:(UNPD113754);PubChem:(102004864 129539830 129539831 129539832 137796331 138392191);SuperNatural:(SN00177545)	3178498	595.14576	373.61113281249993	3035_sirius_3123	3123
-1395	1	1	1	1	0.5150099292690495	-69.0812775246505	0.9989949748743718	28.938630464029995	C28H38O12	[M + Na]+	GVXNZPLKTNIODT	InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3	null	CC(C(C1=CC(=C(C(=C1)OC)O)OC)OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3OC)CC=C)OC	2.20000005	101542787	COCONUT:(CNP0076494);MeSH:(101542787);PubChem:(101542787)	2097158	589.22634	380.5818359375	3091_sirius_3181	3181
-1396	1	1	1	1	0.5149266587773063	-99.16102002818862	0.9999999999999999	62.77204204827958	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.14964	430.1311328082319	3616_sirius_3733	3733
-1397	1	1	1	1	0.5149016470001072	-12.292425188129238	0.9999999999999999	49.8968732556003	C22H43NO2	[M - H2O + H]+	YDKRGMXLBRWZJR	InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)	Anandamide (20:l, n-9)	CCCCCCCCC=CCCCCCCCCCC(=O)NCCO	7.4000001	5283452;101930500	PubChem:(5283452 101930500);PubMed;CHEBI:(73725)	98	336.3265	1016.1	12896_sirius_13910	13910
-1398	1	1	1	1	0.5148054938291404	-240.10121925124895	0.9999999999999999	110.06394923503085	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22738	858.4876562500001	10676_sirius_11438	11438
-1399	1	1	1	1	0.5146156240457623	-110.17617182088586	0.9994974874371858	38.80045400430309	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11571	481.32382595062256	4285_sirius_4441	4441
-1400	1	1	1	1	0.5143251827709645	-100.45408538620558	0.9999999999999999	81.49950725849156	C15H18O6	[M + H3N + H]+	IAJHNIAIXZMRLV	InChI=1S/C15H18O6/c1-10(16)19-8-4-5-13-6-7-14(20-11(2)17)15(9-13)21-12(3)18/h6-7,9H,4-5,8H2,1-3H3	null	CC(=O)OCCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.89999998	101634609	COCONUT:(CNP0279784);Natural Products:(UNPD41583);PubChem:(101634609);PubMed	2129986	312.14449	551.415078125	5496_sirius_5757	5757
-1401	1	1	1	1	0.5141976498481216	-206.5436221284315	0.9999999999999999	50.23893822845035	C28H29N3O5	[M + H]+	VKDIRYPPKAPEDT	InChI=1S/C28H29N3O5/c32-17-16-29-26(33)24(18-21-10-4-1-5-11-21)30-27(34)25(19-22-12-6-2-7-13-22)31-28(35)36-20-23-14-8-3-9-15-23/h1-15,17,24-25H,16,18-20H2,(H,29,33)(H,30,34)(H,31,35)	null	C1=CC=C(C=C1)CC(C(=O)NCC=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	3.5999999	132275081	PubChem:(132275081);PubChem class - bio and metabolites	16777218	488.21855	434.84000000000003	3663_sirius_3781	3781
-1402	1	1	1	1	0.5138859067034153	-13.964878510233353	0.9999999999999999	124.57136095954326	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31115	995.7044322662183	12692_sirius_13688	13688
-1403	1	2	1	2	0.5137484236104541	-322.0375255213617	0.013065326633165831	31.335378956181817	C25H27N5O3	[M + H]+	ZFZWTCOXZVMVOQ	InChI=1S/C25H27N5O3/c1-17-22(28-25(33-17)20-9-8-18(31-2)14-23(20)32-3)15-29-10-12-30(13-11-29)24-19-6-4-5-7-21(19)26-16-27-24/h4-9,14,16H,10-13,15H2,1-3H3	4-(4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)quinazoline	CC1=C(N=C(O1)C2=C(C=C(C=C2)OC)OC)CN3CCN(CC3)C4=NC=NC5=CC=CC=C54	3.79999995	16191569	PubChem:(16191569);PubMed;CHEBI:(108576)	98	446.21796	194.5825	787_sirius_807	807
-1404	1	1	1	1	0.5137360717228735	-137.16260354700916	0.9999999999999999	87.96490019962921	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12364	386.65474609375	3171_sirius_3263	3263
-1405	1	1	1	1	0.5136718557696226	-32.06859218798154	0.9999999999999999	104.77365204428357	C22H29NO3	[M + H]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	356.22264	808.9324999999999	10039_sirius_10752	10752
-1406	1	1	1	1	0.5136523396455831	-117.74815470455417	0.9999999999999999	65.21880582662571	C18H19NO3	[M + Na]+	CUTSGEORQNCXRC	InChI=1S/C18H19NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-4,7-10,13H,5-6,11-12,14H2	(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,4,6-trien-1-one	C1CCN(C1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3	3.37980318	11781469	COCONUT:(CNP0268272);Natural Products:(UNPD14174);PubChem:(11781469);SuperNatural:(SN00299488)	3178498	320.12629	624.1039440239501	6955_sirius_7354	7354
-1407	1	1	1	1	0.5136338722491494	-312.0677871783705	0.9999999999999999	135.9517322256992	C31H34O7	[M + H]+	MGSGSLDRVIDGDN	InChI=1S/C31H34O7/c1-35-26-16-25-23(22-10-8-17-12-19(32)9-11-21(17)29(22)26)15-24(33)31(38-25)18-13-27(36-2)30(34)28(14-18)37-20-6-4-3-5-7-20/h9,11-14,16,20,24,31-34H,3-8,10,15H2,1-2H3	null	COC1=C(C(=CC(=C1)C2C(CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O)OC6CCCCC6)O	6.59594536	""	COCONUT:(CNP0095354);SuperNatural:(SN00171491)	3145728	519.23854	731.0450000000001	9093_sirius_9713	9713
-1408	1	1	3	3	0.5135693090997133	-2.0273160284136886	0.9999999999999999	104.0559361219528	C23H28O7	[M - H2O + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	399.18104	573.21162109375	5854_sirius_6148	6148
-1409	1	1	1	1	0.5135101522617402	-5.4657515985208525	0.9999999999999999	146.36655701865504	C23H28O7	[M + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	417.19143	589.3597924804687	6251_sirius_6590	6590
-1410	1	1	1	1	0.5135094036875978	-290.15804522451714	0.9999999999999999	106.10273363581511	C29H31NO7	[M + H]+	PYOFNGXHJPGGIN	InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3	Methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC	4.5999999	1753063;1753064;3710965	COCONUT:(CNP0377305);PubChem:(1753063 1753064 3710965);SuperNatural:(SN00053836 SN00053835);ZINC bio:(ZINC02096771 ZINC02096773)	3153922	506.2178	416.8375	3500_sirius_3615	3615
-1411	1	1	1	1	0.5134756222529482	-157.6286464894247	0.9894472361809047	30.658728160792553	C28H35NO6	[M + H]+	SOXDNXJXFYXTBP	InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3	1-(2,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)acryloyl]octahydroisoquinolin-4a(2H)-ol	COC1=CC(=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC(=C(C=C4)OC)OC)O)OC	4.19999981	1805733;3712939;5901931;6576501;16399728;27723150;27723151;40823202;40823203;40823204;71964099;127254193	COCONUT:(CNP0379292);Training Set;PubChem:(1805733 3712939 5901931 6576501 16399728 27723150 27723151 40823202 40823203 40823204 71964099 127254193);SuperNatural:(SN00079317);ZINC bio:(ZINC08783178)	3170306	482.25452	687.5587499999999	8255_sirius_8797	8797
-1412	1	1	1	1	0.5134576906906841	-153.8913400753591	0.9959798994974874	53.823585919657404	C22H20N2O5	[M + H]+	XFVGWDPTXMJACL	InChI=1S/C22H20N2O5/c1-28-17-8-4-15(5-9-17)23-21(26)14-3-12-20(25)19(13-14)22(27)24-16-6-10-18(29-2)11-7-16/h3-13,25H,1-2H3,(H,23,26)(H,24,27)	4-Hydroxy-p-isophthalanisidide	COC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)O)C(=O)NC3=CC=C(C=C3)OC	3.54085255	207059	PubChem:(207059);PubChem class - safety and toxic	67108866	393.14566	452.24	3925_sirius_4058	4058
-1413	1	1	1	1	0.5131798064093082	-43.27169162634117	0.9999999999999999	270.9060047619138	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.0812	631.9493749999999	7093_sirius_7503	7503
-1414	1	1	1	1	0.5127227664021259	-25.17431397577527	0.9999999999999999	56.42844681464713	C22H29NO3	[M + H]+	ITXVWRWWWSDXOY	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.69999981	124875718	COCONUT:(CNP0210769);Training Set;PubChem:(124875718)	2113538	356.22248	748.5299121093749	9351_sirius_9996	9996
-1415	1	1	2	2	0.5127160122176141	-34.25599682348837	0.9999999999999999	141.02593635861774	C7H11NO6S	[M + H]+	XPKKFTKCRVIDAG	InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)	S-(1,2-Dicarboxyethyl)cysteine	C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O	-3.5999999	169591;10037149;10105568;10263540;10466673;25060473;108254773;137333893	COCONUT:(CNP0307430);HMDB:(29418);Natural Products:(UNPD46869 UNPD35201);PubChem:(169591 10037149 10105568 10263540 10466673 25060473 108254773 137333893);SuperNatural:(SN00309820 SN00307637);CHEBI:(144907 143133);additional;PubChem class - bio and metabolites;MeSH:(169591 25060473);Training Set;PubMed	20496494	238.03828	64.48617852210998	253_sirius_261	261
-1416	1	1	1	1	0.5126368797350221	-97.723255156901	0.9999999999999999	103.3036224237598	C19H24O10	[M + H3N + H]+	KVHXUOROMTVOSX	InChI=1S/C19H24O10/c1-3-4-10-5-6-11(12(7-10)26-2)28-19-18(25)17(24)16(23)13(29-19)9-27-15(22)8-14(20)21/h3,5-7,13,16-19,23-25H,1,4,8-9H2,2H3,(H,20,21)	null	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	0.619302988	""	COCONUT:(CNP0239901);Natural Products:(UNPD206046)	2129920	430.17144	410.2256642341614	3437_sirius_3550	3550
-1417	1	1	1	1	0.5124243960841315	-88.67921560930111	0.9879396984924623	39.40054201496848	C15H20N6O8	[M + H]+	UNUYMBPXEFMLNW	InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)	N6-Threonylcarbamoyladenosine	CC(C(C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O	-2.58325362	161466;14179190;21123968;21123969;44755053;54363003;67440818;70465279;70465285;70475057;92132103;121596219;133611973;139025202	COCONUT:(CNP0081911 CNP0082902);PubChem:(161466 14179190 21123968 21123969 44755053 54363003 67440818 70465279 70465285 70475057 92132103 121596219 133611973 139025202);CHEBI:(21440 133071);MeSH:(161466);Training Set;PubMed	2113638	413.14248	202.57203125	875_sirius_900	900
-1418	1	1	1	1	0.5124133167083649	-135.9960614456531	0.9969849246231155	70.30553386797938	C24H30O10	[M + H3N + H]+	RAUJLZYZMCGPMP	InChI=1S/C24H30O10/c1-27-17-11-15(12-18(28-2)21(17)31-5)23(25)33-9-7-8-10-34-24(26)16-13-19(29-3)22(32-6)20(14-16)30-4/h11-14H,7-10H2,1-6H3	butane-1,4-diyl bis(3,4,5-trimethoxybenzoate)	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.9000001	57184	PubChem:(57184);PubChem class - safety and toxic	67108866	496.21839	494.7844140625	4484_sirius_4653	4653
-1419	1	1	1	1	0.5123746308348792	-192.6296895091633	0.9999999999999999	102.5475855243386	C24H31NO2	[M + H]+	ZXYRJSONMMEXEV	InChI=1S/C24H31NO2/c1-26-23-12-8-20(9-13-23)19-22(21-10-14-24(27-2)15-11-21)7-6-18-25-16-4-3-5-17-25/h8-15,19H,3-7,16-18H2,1-2H3	1-[4,5-bis(4-methoxyphenyl)pent-4-enyl]piperidine	COC1=CC=C(C=C1)C=C(CCCN2CCCCC2)C3=CC=C(C=C3)OC	5.9000001	2748372;5704609;7053084;6378267	COCONUT:(CNP0304337);PubChem:(2748372 5704609 7053084 6378267);SuperNatural:(SN00123035);ZINC bio:(ZINC03844254)	3153922	366.24317	817.26625	10148_sirius_10871	10871
-1420	1	1	1	1	0.5122525731611264	-64.13011408340991	0.9999999999999999	70.26105085057546	C20H35NO2	[M + H]+	HBJXRRXWHSHZPU	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)	Alpha-LEA	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	5.0	5283449;13912689;44373565;53394360;137699648	NORMAN:(NS00016761);COCONUT:(CNP0324768);HMDB:(13624);PubChem:(5283449 13912689 44373565 53394360 137699648);CHEBI:(89605);additional;PubChem class - bio and metabolites;MeSH:(5283449);Training Set;PubMed	19677294	322.27458	799.3299999999999	9945_sirius_10652	10652
-1421	1	1	1	1	0.511953905444657	-214.9161255764191	0.0065326633165829154	36.19847734847577	C38H40N2O10	[M + H]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	685.27641	409.07333984375	3421_sirius_3534	3534
-1422	1	1	1	1	0.5119018602165052	-93.14806658342299	0.9999999999999999	146.3315414529277	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08122	339.75250000000005	2608_sirius_2687	2687
-1423	1	1	1	1	0.5117473559983021	-81.05910840786753	0.9999999999999999	208.85267260223074	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08116	602.4712890625001	6428_sirius_6777	6777
-1424	1	1	1	1	0.5116511870639762	-62.12513171723744	0.9999999999999999	72.50850136866768	C33H38O20	[M + H]+	KNBPTHQAIKQFMM	InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)	Kaempferol 3-[6''''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	-2.0999999	44258879;74978041;101670610	COCONUT:(CNP0405551);HMDB:(41357);KNApSAcK:(5891);Natural Products:(UNPD51439);PubChem:(44258879 74978041 101670610);SuperNatural:(SN00294241);PubChem class - bio and metabolites	19955738	755.20277	284.84890625	1806_sirius_1854	1854
-1425	1	1	1	1	0.5115713638471436	-259.48185736379236	0.9999999999999999	131.5609334185693	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.29011	840.2273880004883	10422_sirius_11165	11165
-1426	1	1	1	1	0.511350151697498	-40.53296345816972	0.9999999999999999	163.90996843417545	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08125	648.921796875	7466_sirius_7916	7916
-1427	1	1	1	1	0.5108726891379007	-223.46759914329647	0.9999999999999999	127.86309000005346	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.29024	764.3984375	9542_sirius_10205	10205
-1428	1	1	3	3	0.5107080553674674	-5.4944072168566205	0.9999999999999999	90.62016332284385	C23H28O7	[M - H4O2 + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	381.17	589.253125	6233_sirius_6571	6571
-1429	1	1	1	1	0.5101904621452015	-89.3248640310944	0.9999999999999999	190.23470587962242	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08114	437.1587109375	3686_sirius_3804	3804
-1430	1	1	1	1	0.5099071811512176	-148.56897755344613	0.9999999999999999	24.041767294326092	C16H17NO4	[M + Na]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	310.10543	471.6598714685023	4135_sirius_4280	4280
-1431	1	1	1	1	0.5098163236450768	-144.5274400658553	0.9999999999999999	65.94755182534924	C22H29NO5	[M + H]+	NWFVEPJYORHHOG	InChI=1S/C22H29NO5/c1-4-7-17-10-11-21(22(14-17)26-3)28-16-18(24)15-23-12-13-27-20-9-6-5-8-19(20)25-2/h4-6,8-11,14,18,23-24H,1,7,12-13,15-16H2,2-3H3	null	COC1=CC=CC=C1OCCNCC(COC2=C(C=C(C=C2)CC=C)OC)O	3.54351878	9930145	MeSH:(9930145);PubChem:(9930145);PubMed	70	388.21285	593.239453125	6294_sirius_6637	6637
-1432	1	1	1	1	0.5098055931179888	-72.31139413154413	0.9999999999999999	103.7648994513337	C19H25NO3	[M + H]+	LTXRLUQBZWBCGH	InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3	Belladine	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	3.5999999	441586	COCONUT:(CNP0331845);KNApSAcK:(1562);Natural Products:(UNPD96917);PubChem:(441586);SuperNatural:(SN00270370);CHEBI:(3005);KEGG:(C08518);PubMed	3178866	316.19118	352.5228125	2773_sirius_2853	2853
-1433	1	1	1	1	0.5097281697360503	-131.45051956641032	0.9999999999999999	120.70594677217355	C12H15NO3	[M + H]+	DISIZJPNVAUNCI	InChI=1S/C12H15NO3/c1-4-7-13-12(14)9-5-6-10(15-2)11(8-9)16-3/h4-6,8H,1,7H2,2-3H3,(H,13,14)	Oprea1_028914	COC1=C(C=C(C=C1)C(=O)NCC=C)OC	1.73130631	52082	PubChem:(52082);PubChem class - safety and toxic	67108866	222.11303	496.8275	4513_sirius_4686	4686
-1434	1	1	1	1	0.5095614430144382	-652.3941402083893	0.9999999999999999	62.020612965082975	C26H35NO12	[M + H]+	CGXWHRBULBGYJY	InChI=1S/C26H35NO12/c1-3-36-19(31)5-4-13-8-15-16(14-9-18(30)27-10-14)12-37-22(15)23(35-2)21(13)39-25-26(34,6-7-28)24(33)20(32)17(11-29)38-25/h8,12,14,17,20,24-25,28-29,32-34H,3-7,9-11H2,1-2H3,(H,27,30)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)(CCO)O)OC)OC=C2C4CC(=O)NC4	-0.0422368236	""	COCONUT:(CNP0334909);SuperNatural:(SN00171253)	3145728	554.22413	335.10625000000005	2556_sirius_2633	2633
-1435	1	1	1	1	0.5089592314976046	-132.20925947516457	0.9999999999999999	44.56929781233366	C20H29NO3	[M + Na]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	354.20445	749.165625	9356_sirius_10002	10002
-1436	1	1	1	1	0.508445876340648	-94.93554708738266	0.9999999999999999	131.86427283232197	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27952	906.5462179929308	11317_sirius_12128	12128
-1437	1	1	1	1	0.5083682941332051	-88.37838984038048	0.9999999999999999	75.42551846777268	C23H32O7	[M + H3N + H]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	438.24922	565.1387500000001	5731_sirius_6015	6015
-1438	1	1	1	1	0.5080299269310372	-31.50294430794879	0.9999999999999999	114.93629969296816	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31054	1004.4259338378906	12795_sirius_13800	13800
-1439	1	1	1	1	0.5076272703031731	-181.40398526729942	0.9999999999999999	56.47647732276923	C14H17NO4	[M + H]+	YUCVTWAGTNBIIP	InChI=1S/C14H17NO4/c1-18-11-6-5-10(9-16)12(13(11)19-2)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3	2-(1-Pyrrolidinylcarbonyl)veratraldehyde	COC1=C(C(=C(C=C1)C=O)C(=O)N2CCCC2)OC	1.29999995	3050680	PubChem:(3050680);PubChem class - safety and toxic	67108866	264.12307	359.79875	2877_sirius_2962	2962
-1440	1	1	1	1	0.5075425945721154	-181.36659659646872	0.9999999999999999	48.3154365261002	C19H27NO2	[M + H]+	WOVBLOXQMWZOCT	InChI=1S/C19H27NO2/c1-3-4-5-6-7-8-9-10-19(21)20-16-15-17-11-13-18(22-2)14-12-17/h7-14H,3-6,15-16H2,1-2H3,(H,20,21)	null	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)OC	5.0	14427405	COCONUT:(CNP0278615);Natural Products:(UNPD116254);PubChem:(14427405)	2129922	302.21221	706.4300000000001	8597_sirius_9169	9169
-1441	1	1	1	1	0.5073230232084877	-127.44753684920322	0.9999999999999999	53.24522012296333	C18H13NO5	[M + H]+	VQQFBJIXIQOSBS	InChI=1S/C18H13NO5/c1-21-12-4-3-8-9(16(12)22-2)5-11-14-10(18(20)19-11)6-13-17(15(8)14)24-7-23-13/h3-6H,7H2,1-2H3,(H,19,20)	null	COC1=C(C2=CC3=C4C(=CC5=C(C4=C2C=C1)OCO5)C(=O)N3)OC	3.0999999	14887322	COCONUT:(CNP0123482);Natural Products:(UNPD3086);PubChem:(14887322);PubMed	2129986	324.08735	562.6444777393899	5700_sirius_5979	5979
-1442	1	1	1	1	0.5071594836045769	-9.404719941345673	0.9999999999999999	57.03556739185754	C26H28O15	[M + H]+	YJPZWZRYHLEDNA	InChI=1S/C26H28O15/c27-10-3-1-9(2-4-10)23-24(19(33)16-12(29)5-11(28)6-14(16)39-23)41-26-22(36)20(34)18(32)15(40-26)8-38-25-21(35)17(31)13(30)7-37-25/h1-6,13,15,17-18,20-22,25-32,34-36H,7-8H2	Kaempferol 3-vicianoside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	-1.39999998	11801349;21722033;45359554;44258800;73346766;101189769;101423609;102316878;133554350	COCONUT:(CNP0217045);KNApSAcK:(5162);Natural Products:(UNPD35760 UNPD62746 UNPD156787 UNPD164133 UNPD105485);PubChem:(11801349 21722033 45359554 44258800 73346766 101189769 101423609 102316878 133554350);SuperNatural:(SN00389653 SN00389174 SN00390519 SN00039706 SN00315780);ZINC bio:(ZINC67902826);additional;Training Set;PubMed	3727442	581.15145	303.355	2100_sirius_2157	2157
-1443	1	1	1	1	0.507154525984969	-224.18120672748827	0.9999999999999999	73.34165261801134	C25H37NO2	[M + H]+	BJLMUUKAICQBIY	InChI=1S/C25H37NO2/c1-2-3-12-19-24(27)20-15-9-7-5-4-6-8-10-16-21-25(28)26-22-23-17-13-11-14-18-23/h7,9,11,13-15,17-18,20H,2-6,8,10,12,16,19,21-22H2,1H3,(H,26,28)	(9E,11E)-N-benzyl-13-oxooctadeca-9,11-dienamide	CCCCCC(=O)C=CC=CCCCCCCCC(=O)NCC1=CC=CC=C1	6.5	21579712;73804200	COCONUT:(CNP0315900);Natural Products:(UNPD103348);PubChem:(21579712 73804200);SuperNatural:(SN00320553);PubMed	3178562	384.29064	814.52609375	10117_sirius_10837	10837
-1444	1	1	1	1	0.5070773972114098	-67.54361530203757	0.9999999999999999	60.46392638030309	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.16004	513.3912440413237	4748_sirius_4942	4942
-1445	1	1	1	1	0.5067873699977602	-108.52896069739222	0.05527638190954775	67.91162856664843	C18H17NO4	[M + H]+	SAGDJEBUJOIANS	InChI=1S/C18H17NO4/c1-19-13-3-9-4-16-17(23-8-22-16)6-10(9)18(19)12-5-14(20)15(21-2)7-11(12)13/h4-7,13,18,20H,3,8H2,1-2H3	null	CN1C2CC3=CC4=C(C=C3C1C5=CC(=C(C=C25)OC)O)OCO4	2.78447199	""	COCONUT:(CNP0102542);Natural Products:(UNPD51653)	2129920	312.12366	301.3309375	2054_sirius_2109	2109
-1446	1	1	1	1	0.5067140811789971	-137.73953079294083	0.9999999999999999	66.05898541323793	C13H15NO3	[M - H2O + H]+	VYNNRGPBBRKNNQ	InChI=1S/C13H15NO3/c15-12-7-6-11(14-12)13(16)17-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)	Phenethyl 5-oxoprolinate	C1CC(=O)NC1C(=O)OCCC2=CC=CC=C2	1.5	108475;57351421	NORMAN:(NS00055034);COCONUT:(CNP0125808);PubChem:(108475 57351421)	2359298	216.10234	367.368885307312	2977_sirius_3065	3065
-1447	1	1	1	1	0.5065391139362742	-15.292116471612468	0.9999999999999999	6047.369462815785	C26H48NO7P	[M + H]+	WKQNRCYKYCKESD	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1	1-18:3-lysoPC	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	4.4000001	5313992;5313993;24779469;24779470;134776142;134776143;139292123;139292124	COCONUT:(CNP0421217);HMDB:(10388);PubChem:(5313992 5313993 24779469 24779470 134776142 134776143 139292123 139292124);YMDB Mine;CHEBI:(133456 88697);additional;Training Set;PubMed;Biocyc:(CPD-8348);Lipid:(LPC(18:3))	38657345642	518.32535	690.1908166503906	8287_sirius_8832	8832
-1448	1	1	2	2	0.5063104184629762	-257.82608078820897	0.9999999999999999	113.87604882004048	C19H23NO5	[M + H]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	346.16557	478.21953125000005	4239_sirius_4391	4391
-1449	1	1	1	1	0.5060501876546528	-127.95235649021781	0.9999999999999999	49.62625885426532	C16H23NO3	[M + H]+	BZWGQWPNQWNJMA	InChI=1S/C16H23NO3/c1-20-15-10-13(6-8-14(15)18)11-17-16(19)9-7-12-4-2-3-5-12/h6,8,10,12,18H,2-5,7,9,11H2,1H3,(H,17,19)	N-Vanillylcyclopentanepropionamide	COC1=C(C=CC(=C1)CNC(=O)CCC2CCCC2)O	3.0999999	3064434	PubChem:(3064434);PubChem class - safety and toxic	67108866	278.17573	487.93720138549804	4372_sirius_4534	4534
-1450	1	1	1	1	0.5054033187064841	-305.51778169266976	0.9939698492462311	38.921695492396715	C40H52N2O6	[M + H]+	IOJSFOKYYCHIOW	InChI=1S/C40H52N2O6/c1-8-26-23-41-15-13-28-19-36(44-4)38(46-6)21-32(28)34(41)17-30(26)18-35-33-22-39(47-7)37(45-5)20-29(33)14-16-42(35)40(43)27-9-11-31(12-10-27)48-24-25(2)3/h9-12,19-22,25-26,30,34-35H,8,13-18,23-24H2,1-7H3	[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-methylpropoxy)phenyl]methanone	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=C(C=C6)OCC(C)C)OC)OC)OC)OC	7.5999999	3742129;96544996;96544997;100858255;124821048;124821050	COCONUT:(CNP0169169 CNP0277212);PubChem:(3742129 96544996 96544997 100858255 124821048 124821050);SuperNatural:(SN00114418 SN00114419);ZINC bio:(ZINC79204460 ZINC79204463)	3153922	657.39016	721.841875	8927_sirius_9531	9531
-1451	1	1	1	1	0.5053708000139938	-175.55236820416107	0.9999999999999999	111.53515177152009	C14H25NO2	[M + H]+	WBDSQKLBFAMPBP	InChI=1S/C14H25NO2/c1-4-5-6-7-12-13(17-12)8-9-14(16)15-10-11(2)3/h8-9,11-13H,4-7,10H2,1-3H3,(H,15,16)	(E)-N-(2-methylpropyl)-3-[(2R,3R)-3-pentyloxiran-2-yl]prop-2-enamide	CCCCCC1C(O1)C=CC(=O)NCC(C)C	3.20000005	21580216	COCONUT:(CNP0217404);Natural Products:(UNPD37146);PubChem:(21580216);SuperNatural:(SN00235806)	3178498	240.19629	593.72384765625	6300_sirius_6643	6643
-1452	1	1	1	1	0.5052658510597228	-64.98007897716994	0.9999999999999999	61.65522744079409	C21H29NO3	[M + Na]+	FAXXHNWVMKTOFF	InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2	Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.9000001	21580213;71436840;89728368	COCONUT:(CNP0185056);HMDB:(30340);Natural Products:(UNPD194133);PubChem:(21580213 71436840 89728368);SuperNatural:(SN00020558);ZINC bio:(ZINC13838494);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	366.20399	777.1953013379325	9680_sirius_10353	10353
-1453	1	1	1	1	0.5051055286712696	-177.68458409503015	0.9999999999999999	67.80253744049654	C20H33NO2	[M + H]+	GYWGKBMXOOAFBK	InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-14-17-23-20-16-13-12-15-19(20)21-18(2)22/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,21,22)	N-(2-dodecoxyphenyl)acetamide	CCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C	6.23058748	4432301	PubChem:(4432301);PubChem class - safety and toxic	67108866	320.25893	583.4661089706422	6083_sirius_6412	6412
-1454	1	1	1	1	0.5049764406976932	-142.7729126369646	0.9999999999999999	111.64619908903748	C13H16N2O4	[M + H]+	YSOVETZXAKQVLL	InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16)	ethyl 4-(2-carbamoylanilino)-4-oxobutanoate	CCOC(=O)CCC(=O)NC1=CC=CC=C1C(=O)N	0.901522279	1789210	COCONUT:(CNP0009031);PubChem:(1789210);PubMed	2097218	265.1187	262.961611328125	1472_sirius_1510	1510
-1455	1	1	1	1	0.5048336816089724	-99.93858154824915	0.9999999999999999	164.82858015102244	C16H18N2O3	[M + H]+	LBPROSYXQQJFBU	InChI=1S/C16H18N2O3/c1-20-14-7-3-12(4-8-14)17-11-16(19)18-13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19)	N,N~2~-bis(4-methoxyphenyl)glycinamide	COC1=CC=C(C=C1)NCC(=O)NC2=CC=C(C=C2)OC	2.79999995	2749599	COCONUT:(CNP0145557);PubChem:(2749599);SuperNatural:(SN00123655);ZINC bio:(ZINC03845054)	3153922	287.13953	75.0625	425_sirius_435	435
-1456	1	1	1	1	0.5048252955043561	-9.708141767861248	0.9999999999999999	141.61027101984166	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20695	636.0929101562499	7205_sirius_7634	7634
-1457	1	1	1	1	0.504790553987342	-68.37648896160076	0.9999999999999999	44.50124635343056	C30H51NO3	[M + H]+	JHBDBWRBUIIWSE	InChI=1S/C30H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(33)31-26-27-23-24-28(32)29(25-27)34-2/h10-11,23-25,32H,3-9,12-22,26H2,1-2H3,(H,31,33)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-13-docosenamide (Z)-	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	10.3000002	24837735;53955035	PubChem class - safety and toxic;PubChem:(24837735 53955035);PubMed	67108930	474.39453	1034.7875	13066_sirius_14099	14099
-1458	1	1	1	1	0.5047455467307367	-353.926574368587	0.9999999999999999	69.59357492472188	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28016	819.76875	10185_sirius_10913	10913
-1459	1	1	3	3	0.5046578792694745	-61.171571091149666	0.9999999999999999	79.99936906623338	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12262	701.7904248046875	8493_sirius_9054	9054
-1460	1	1	1	6	0.5046142310287369	-264.9030637699212	0.9045226130653268	27.968506680769885	C18H29NO10	[M - H2O + H]+	BCWTZHAOJWJAHT	InChI=1S/C18H29NO10/c1-10(20)19(6)15(8-26-11(2)21)17(25-7)18(29-14(5)24)16(28-13(4)23)9-27-12(3)22/h15-18H,8-9H2,1-7H3	null	CC(=O)N(C)C(COC(=O)C)C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC	-0.828944862	""	COCONUT:(CNP0375285);Natural Products:(UNPD173850);SuperNatural:(SN00404690)	3178496	402.17668	246.88500000000002	1285_sirius_1319	1319
-1461	1	1	2	2	0.5044771351345236	-22.114786799196768	0.9999999999999999	86.19746690969575	C20H22O6	[M - H2O + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	341.13842	1001.171875	12758_sirius_13758	13758
-1462	1	1	3	3	0.5044349463160753	-37.696818311276616	0.9999999999999999	88.14886298144678	C23H26O8	[M - H4O2 + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	395.14942	630.7178515625001	7068_sirius_7478	7478
-1463	1	1	1	1	0.5040120209472527	-20.744117489020237	0.9999999999999999	134.55320632540344	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29519	951.78375	12067_sirius_12959	12959
-1464	1	1	1	1	0.5039464836014568	-239.20259821287522	0.9999999999999999	88.36981810275581	C21H26N2O4	[M + H]+	KTBMZLPAVHNGPL	InChI=1S/C21H26N2O4/c24-20-10-16-5-8-23(21(25)15-2-3-15)12-17(16)6-7-22(20)11-14-1-4-18-19(9-14)27-13-26-18/h1,4,9,15-17H,2-3,5-8,10-13H2	null	C1CC1C(=O)N2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5	1.70000005	26742833	COCONUT:(CNP0117712);PubChem:(26742833);SuperNatural:(SN00021895);ZINC bio:(ZINC15673174)	3153922	371.19684	611.97	6656_sirius_7028	7028
-1465	1	1	1	1	0.5034589327603987	-14.385260413714748	0.9999999999999999	108.13148920680581	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31078	1035.4431122434564	13073_sirius_14107	14107
-1466	1	1	3	3	0.5033934868445679	-3.2665718984417325	0.9999999999999999	157.40698115481828	C23H28O7	[M - H2O + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	399.18071	589.3051391601562	6237_sirius_6575	6575
-1467	1	1	1	1	0.5033873348190978	-186.3133428828122	0.9999999999999999	59.64772926307659	C18H25NO2	[M + H]+	LNWXDGQUTGHICD	InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21)	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dienamide	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	4.69999981	14427415	COCONUT:(CNP0231279);Natural Products:(UNPD95311);PubChem:(14427415);SuperNatural:(SN00028372);ZINC bio:(ZINC31154946)	3186690	288.19649	582.1472314453125	6073_sirius_6402	6402
-1468	1	1	1	3	0.5033469139553531	-262.5565323344879	0.9190954773869348	41.854731913016586	C34H38N2O10	[M + Na]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	657.2423	603.49	6460_sirius_6814	6814
-1469	1	1	1	1	0.5029805123259031	-182.70116118799612	0.9999999999999999	102.78198548218391	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11867	464.37786376953125	4074_sirius_4216	4216
-1470	1	1	1	1	0.5029138731706237	-183.0161991451976	0.9999999999999999	57.94268229457695	C13H15NO3	[M + H]+	FOGBIRCZQUTTLY	InChI=1S/C13H15NO3/c15-10-2-1-9-14-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,10,16H,1-2,9H2,(H,14,17)	null	C1=CC(=CC=C1C=CC(=O)NCCCC=O)O	1.10000002	131839453	HMDB:(139876);PubChem:(131839453);KEGG Mine	8589934602	234.11291	326.15425781249996	2438_sirius_2510	2510
-1471	1	4	1	4	0.5029073354252984	-383.5410694838202	0.010050251256281409	60.36554416900602	C41H48O8	[M + Na]+	SYBXHUHLTVFUGW	InChI=1S/C41H48O8/c1-26(42)48-37-23-33(49-40(45)28-12-8-5-9-13-28)18-31(29-14-15-35(43)38(21-29)46-2)24-41(17-16-27-10-6-4-7-11-27)25-32-20-36(44)39(47-3)22-30(32)19-34(37)41/h4,6-7,10-11,14-17,20-22,28,31,33-34,37,43-44H,5,8-9,12-13,18-19,23-25H2,1-3H3	null	CC(=O)OC1CC(CC(CC2(C1CC3=CC(=C(C=C3C2)O)OC)C=CC4=CC=CC=C4)C5=CC(=C(C=C5)O)OC)OC(=O)C6CCCCC6	8.77801037	""	COCONUT:(CNP0418650);SuperNatural:(SN00174643)	3145728	691.32272	367.3003125	2978_sirius_3066	3066
-1472	1	1	1	1	0.5028939433964874	-68.89128047461708	0.9999999999999999	55.27499342051785	C16H11NO3	[M + H]+	KBGNBPGXVKPRQI	InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)	Piperolactam A	COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O	3.0	3081016	HMDB:(33060);SuperNatural:(SN00020383);ZINC bio:(ZINC13484719);additional;MeSH:(3081016);PubMed;COCONUT:(CNP0194478);KNApSAcK:(27470);Natural Products:(UNPD152870);PubChem:(3081016);PubChem class - bio and metabolites;Training Set	20504670	266.08123	504.2617464367704	4600_sirius_4782	4782
-1473	1	1	1	1	0.5026962697148777	-96.44942750385026	0.9999999999999999	78.11891707016471	C36H36N2O8	[M + H]+	XYTYRVFKBJENPE	InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)	Cannabisin D	COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O	4.9000001	11592584;44584134;73022545;71448965	COCONUT:(CNP0205337);KNApSAcK:(664);Natural Products:(UNPD109343 UNPD164858);PubChem:(11592584 44584134 73022545 71448965);SuperNatural:(SN00304743);KEGG:(C17908);PubMed	3178834	625.25521	497.2249447313161	4524_sirius_4699	4699
-1474	1	1	1	1	0.5026446305338375	-33.87823504269567	0.9999999999999999	88.39693141364369	C19H26O12	[M + H3N + H]+	ZOIVCDCWDFQVRB	InChI=1S/C19H26O12/c1-27-16(25)9-4-2-3-5-10(9)30-17-14(23)13(22)12(21)11(31-17)6-28-18-15(24)19(26,7-20)8-29-18/h2-5,11-15,17-18,20-24,26H,6-8H2,1H3	Canthoside A	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-2.20000005	636824;6324880;22297417;23304283;101211852	COCONUT:(CNP0176735);KNApSAcK:(36875);Natural Products:(UNPD144052);PubChem:(636824 6324880 22297417 23304283 101211852);SuperNatural:(SN00396677)	3178514	464.17743	276.31125488281253	1679_sirius_1721	1721
-1475	1	1	1	1	0.5026431895731263	-37.102305353873525	0.9999999999999999	54.08806107709939	C19H21NO2	[M + H]+	ORJVQPIHKOARKV	InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3	Nuciferin	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC	3.4000001	10146;22156;3108374;11860168	COCONUT:(CNP0245929 CNP0314435);KNApSAcK:(25976);Natural Products:(UNPD35205 UNPD182207);PubChem:(10146 22156 3108374 11860168);SuperNatural:(SN00155779 SN00246457);ZINC bio:(ZINC00320695);additional;MeSH:(10146);PubChem class - safety and toxic;Training Set;PubMed	70836310	296.16506	326.80000778661804	2457_sirius_2529	2529
-1476	1	1	1	1	0.5025554775874878	-168.1306662623597	0.9999999999999999	191.36622657755657	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29512	927.3263469638368	11687_sirius_12540	12540
-1477	1	1	1	1	0.5023894150589194	-128.0995071444447	0.9999999999999999	65.68154605923084	C20H21NO5	[M + H]+	KNSUGJPUWURPHN	InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3	2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile	COC1=C(C=C(C=C1)C(CC(=O)C2=CC(=C(C=C2)OC)OC)C#N)OC	2.79999995	1550037;1779072;293621	COCONUT:(CNP0363792);PubChem:(1550037 1779072 293621);ZINC bio:(ZINC01615074 ZINC02124355)	2105346	356.14957	566.8206250000001	5749_sirius_6034	6034
-1478	1	1	1	1	0.5023103004006595	-13.895886463640792	0.9999999999999999	71.6317186396356	C15H20O8	[M + H3N + H]+	CTBTYMWZDWFXTH	InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-2,4-5,10,12-16,19-21H,3,6-7H2,(H,17,18)	null	C1=CC(=CC=C1CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.275710613	101928034	COCONUT:(CNP0298104);Natural Products:(UNPD190393);PubChem:(101928034);SuperNatural:(SN00302690);Training Set;KEGG Mine	8593129474	346.15022	211.95625	938_sirius_964	964
-1479	1	1	1	1	0.5022485776097143	-286.30813541444644	0.9999999999999999	112.24356715617012	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.22268	798.71200340271	9941_sirius_10646	10646
-1480	1	1	1	1	0.502222658861329	-98.66821505396774	0.9999999999999999	91.95132218719789	C11H9NO3	[M + H3N + H]+	UTOJPZBVJLHYGO	InChI=1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H2,12,14,15)	3-Acetyl-4-hydroxy-2-quinolone	CC(=O)C1=C(C2=CC=CC=C2NC1=O)O	1.10000002	51522255;54682512	NORMAN:(NS00049971);PubChem:(51522255 54682512);PubMed	262210	221.09262	102.04564283195484	567_sirius_579	579
-1481	1	1	1	1	0.5021115407798843	-9.071767740039475	0.9999999999999999	80.59217708410334	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.27942	874.4770703125	10881_sirius_11653	11653
-1482	1	1	1	1	0.5018472204477861	-52.10287801121758	0.9999999999999999	77.27671485030916	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14394	547.4404524540901	5408_sirius_5654	5654
-1483	1	1	1	1	0.5017819734196695	-39.57389689209331	0.9999999999999999	14.842789355518914	C19H32O7	[M + Na]+	NYLNHNDMNOPWAZ	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.300000012	14135394;14135395;38346950;38346955;38346961;45359543;102383041;129316615;133561794;133562831	HMDB:(40668);SuperNatural:(SN00028467 SN00028470 SN00028468 SN00028469);ZINC bio:(ZINC31155664 ZINC31155668 ZINC31155673 ZINC31155678);additional;MeSH:(14135394 14135395 38346961 133562831);PubMed;COCONUT:(CNP0212324);KNApSAcK:(32794);Natural Products:(UNPD11219 UNPD118626 UNPD152372);PubChem:(14135394 14135395 38346950 38346955 38346961 45359543 102383041 129316615 133561794 133562831);PubChem class - bio and metabolites;Training Set	20504670	395.20485	354.72232421875003	2808_sirius_2891	2891
-1484	1	1	1	1	0.5016769713338771	-118.53836937565296	0.9999999999999999	134.69803687106835	C22H26O4	[M + H]+	FPLKPCUDKVEJDK	InChI=1S/C22H26O4/c1-7-9-15-11-17(21(25-5)19(13-15)23-3)18-12-16(10-8-2)14-20(24-4)22(18)26-6/h7-8,11-14H,1-2,9-10H2,3-6H3	null	COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)CC=C)OC)OC)CC=C	5.5999999	11121778	COCONUT:(CNP0307715);Natural Products:(UNPD65197);PubChem:(11121778);SuperNatural:(SN00348468)	3178498	355.19036	708.7378125	8637_sirius_9209	9209
-1485	1	1	1	1	0.5011692869410771	-52.22980981113111	0.9999999999999999	92.70365418879517	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24833	881.8034753650427	10990_sirius_11769	11769
-1486	1	1	1	1	0.50111918506828	-104.83654976195447	0.9999999999999999	84.10942869009907	C20H35NO2	[M + H]+	HBJXRRXWHSHZPU	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)	Alpha-LEA	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	5.0	5283449;13912689;44373565;53394360;137699648	NORMAN:(NS00016761);COCONUT:(CNP0324768);HMDB:(13624);PubChem:(5283449 13912689 44373565 53394360 137699648);CHEBI:(89605);additional;PubChem class - bio and metabolites;MeSH:(5283449);Training Set;PubMed	19677294	322.27449	784.37642578125	9804_sirius_10494	10494
-1487	1	1	1	1	0.5010873521727516	-217.74200008892183	0.9999999999999999	58.093610173854124	C22H22N2O4	[M + H]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	379.1658	626.514775390625	6983_sirius_7388	7388
-1488	1	1	1	1	0.5007618767766201	-146.0598613543068	0.9999999999999999	40.00824373240624	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13438	356.4197998046875	2838_sirius_2922	2922
-1489	1	1	1	1	0.5007430080273483	-149.00623186346562	0.9999999999999999	142.2334695137006	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29566	987.038524597908	12565_sirius_13535	13535
-1490	1	1	1	1	0.5007289777422743	-283.313223395622	0.9999999999999999	66.67036681555977	C28H33NO5	[M + H]+	NJVXKYPNVIGPSH	InChI=1S/C28H33NO5/c1-6-17-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)28(2,3)4)29(16-7-18-33-5)27(32)26(23)31/h6,8-15,24,30H,1,7,16-18H2,2-5H3	4-[4-(allyloxy)benzoyl]-5-(4-tert-butylphenyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one	CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCC=C)O)C(=O)C(=O)N2CCCOC	5.5	3856627;5940807;9542297;9542298	PubChem:(3856627 5940807 9542297 9542298);PubChem class - safety and toxic	67108866	464.24395	857.68625	10664_sirius_11424	11424
-1491	1	1	1	1	0.5007032543519738	-109.77331516103818	0.9999999999999999	118.19202197880821	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.3054	882.7269726562499	11001_sirius_11780	11780
-1492	1	1	2	2	0.5006319801323881	-62.62713540166493	0.9999999999999999	123.86252076756782	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30611	772.1675	9633_sirius_10302	10302
-1493	1	1	1	1	0.5005615643005673	-20.855090558211923	0.9914572864321609	18.694035470159754	C21H30O12	[M + Na]+	SFQLDKSMEHBZRN	InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2	null	C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.29999995	23757231;102416560	COCONUT:(CNP0317912);Natural Products:(UNPD77965);PubChem:(23757231 102416560);SuperNatural:(SN00038823);ZINC bio:(ZINC38143766);additional;Training Set;PubMed	3727426	497.16368	283.553984375	1774_sirius_1820	1820
-1494	1	1	2	2	0.500468478639554	-11.194127863977348	0.9999999999999999	122.77895569877242	C23H28O8	[M + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	433.18605	526.2971875000001	4968_sirius_5178	5178
-1495	1	1	1	1	0.5004155363446628	-3.5991074497286526	0.9999999999999999	143.24506546348786	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.27954	931.71295622156	11743_sirius_12602	12602
-1496	1	1	1	1	0.5003846803222612	-42.612343951088185	0.9999999999999999	108.44383197793677	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17572	701.6522265625	8470_sirius_9029	9029
-1497	1	1	2	2	0.5001624303587526	-33.56699033636693	0.9999999999999999	155.32341335150653	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18091	569.5719592285157	5790_sirius_6083	6083
-1498	1	1	1	1	0.5001575476680894	-277.34271530784787	0.9994974874371858	39.92325859285282	C22H28N4O5	[M + H]+	MXPWFEYHDRBDHR	InChI=1S/C22H28N4O5/c1-14(2)19(25-22(30)31-13-16-6-4-3-5-7-16)21(29)24-18(20(28)26-23)12-15-8-10-17(27)11-9-15/h3-11,14,18-19,27H,12-13,23H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)	N-(N-((Benzyloxy)carbonyl)-L-valyl)-L-tyrosinohydrazide	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NN)NC(=O)OCC2=CC=CC=C2	2.10912108	111124;4440780;92643038;92643039;92643040	PubChem:(111124 4440780 92643038 92643039 92643040);NORMAN:(NS00047555)	262146	429.21448	324.2584375	2402_sirius_2472	2472
-1499	1	1	1	1	0.4997652322050384	-289.54697034803786	0.9999999999999999	77.46191559681932	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24894	812.0485956024565	10100_sirius_10820	10820
-1500	1	1	1	1	0.4996267374698052	-182.07661686126062	0.9999999999999999	180.25624790238336	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29528	935.7514905166627	11805_sirius_12668	12668
-1501	1	1	2	2	0.4992550750512954	-2.9562362766906207	0.9999999999999999	157.83922572743455	C11H12O5	[M + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	225.07615	249.07125000000002	1312_sirius_1346	1346
-1502	1	1	1	1	0.4992299180637947	-257.01511670622256	0.9999999999999999	96.39578826407036	C18H25NO6	[M + H]+	NAWPGPOUPJRPDU	InChI=1S/C18H25NO6/c1-12-11-19(8-7-18(12,21)22)16(20)6-5-13-9-14(23-2)17(25-4)15(10-13)24-3/h5-6,9-10,12,21-22H,7-8,11H2,1-4H3	Piperidine, 4,4-dihydroxy-3-methyl-1-(3,4,5-trimethoxycinnamoyl)-	CC1CN(CCC1(O)O)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	1.29999995	6446867	PubChem:(6446867);PubChem class - safety and toxic	67108866	352.17572	427.62128997802733	3591_sirius_3707	3707
-1503	1	1	1	1	0.4991881860497413	-22.35272190826386	0.9999999999999999	152.0064012691662	C21H22O6	[M - H2O + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	353.13879	606.9228530218986	6498_sirius_6854	6854
-1504	1	1	1	1	0.4991598046251941	-66.17674747218561	0.9999999999999999	84.90376612050713	C22H29NO3	[M + Na]+	VZDKNTSKFORBBF	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.5	10760681	COCONUT:(CNP0245562);Natural Products:(UNPD208344);PubChem:(10760681);PubMed;CHEBI:(70100)	2130018	378.20508	759.725625	9496_sirius_10157	10157
-1505	1	1	1	1	0.49898310878704205	-15.50210450672441	0.9999999999999999	91.2501196186001	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31109	1022.8896272914112	12986_sirius_14007	14007
-1506	1	1	2	2	0.49880170523343936	-11.829872759334341	0.9999999999999999	120.60747782612253	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20709	647.6668359375	7439_sirius_7888	7888
-1507	1	1	1	1	0.49864637939160794	-44.267667210001605	0.9999999999999999	88.45502318249842	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.28989	880.238125	10947_sirius_11722	11722
-1508	1	1	1	1	0.49828554744704306	-144.85074516057836	0.9999999999999999	136.82904153862611	C15H27NO2	[M + H]+	GRAWWLVGCBAMDC	InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-10-15(17)16-11-13-18-14-12-16/h2H,1,3-14H2	1-(10-Undecenoyl)morpholine	C=CCCCCCCCCC(=O)N1CCOCC1	3.5	96360	PubChem:(96360);PubChem class - safety and toxic	67108866	254.21173	582.1025	6075_sirius_6404	6404
-1509	1	2	1	2	0.49815164445745586	-120.24161964450929	0.041708542713567845	1.112735378299253	C17H15N5O	[M + K]+	JMAQRWJDTVOWEA	InChI=1S/C17H15N5O/c1-2-5-13(6-3-1)11-22-17-15(10-21-22)16(19-12-20-17)18-9-14-7-4-8-23-14/h1-8,10,12H,9,11H2,(H,18,19,20)	Oprea1_345588	C1=CC=C(C=C1)CN2C3=NC=NC(=C3C=N2)NCC4=CC=CO4	2.70000005	651202	PubChem:(651202);PubMed;CHEBI:(123419)	98	344.08974	493.68570312500003	4457_sirius_4624	4624
-1510	1	1	1	1	0.49792435982013655	-68.2791774606409	0.9999999999999999	37.96152369640633	C14H15NO3	[M + H]+	SXFYVDPKNPGHKJ	InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2	CBMicro_028629	C1CCN(C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.37701726	694735;694733	COCONUT:(CNP0322667);Natural Products:(UNPD84336);PubChem:(694735 694733);PubChem class - safety and toxic;Training Set;PubMed	69255234	246.11279	538.7588624572754	5273_sirius_5508	5508
-1511	1	1	1	1	0.49749298182385554	-91.49478671654997	0.9999999999999999	182.35723325105764	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08106	574.6984467290864	5901_sirius_6202	6202
-1512	1	1	1	1	0.49744354022189735	-130.6846569303122	0.9999999999999999	63.350035395441765	C25H40O6	[M - H2O + H]+	RTCUUMVKHRPOER	InChI=1S/C25H40O6/c26-18-10-6-3-1-2-4-8-12-22(13-9-5-7-11-19-27)31-25(30)17-15-21-14-16-23(28)24(29)20-21/h14-17,20,22,26-29H,1-13,18-19H2	1,16-dihydroxyhexadecan-7-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	C1=CC(=C(C=C1C=CC(=O)OC(CCCCCCCCCO)CCCCCCO)O)O	6.22036552	21626426	COCONUT:(CNP0189582);Natural Products:(UNPD1440);PubChem:(21626426);SuperNatural:(SN00332452)	3178498	419.27976	623.20828125	6880_sirius_7274	7274
-1513	1	1	3	3	0.4972774989659902	-19.030428403723505	0.9999999999999999	93.79084820620753	C20H22O6	[M - H4O2 + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	323.12802	1001.460234375	12762_sirius_13762	13762
-1514	1	1	2	2	0.49714086291859816	-91.89120266058308	0.9999999999999999	221.016734734576	C14H18O2	[M - H2O + H]+	XVYSFJOWUXMIEN	InChI=1S/C14H18O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,12-13H,2,5-8H2,1H3	null	CC1=CC2C(CCC=CCC1)C(=C)C(=O)O2	3.43069077	""	COCONUT:(CNP0286167);Natural Products:(UNPD164783);SuperNatural:(SN00313414)	3178496	201.12781	627.4056250000001	7003_sirius_7408	7408
-1515	1	1	1	1	0.49671378274618433	-157.93571331599261	0.9989949748743718	57.484682500530944	C10H17N3O2S	[M + H]+	GVQNHIYBRMFCMS	InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/p+1	S-methylergothioneine	C[N+](C)(C)C(CC1=CN=C(N1)SC)C(=O)O	0.899999976	10105842;10105843;139025367;139025368	COCONUT:(CNP0417174);PubChem:(10105842 10105843 139025367 139025368);CHEBI:(76620);KEGG Mine	8592031778	244.11173	61.0725	156_sirius_164	164
-1516	1	1	1	1	0.4966046616822331	-101.10302432349202	0.9999999999999999	66.24558995078084	C14H15NO	[M + H]+	UZCUKRQNGYSLLG	InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,11-12H2	1-(Phenylpropioloyl)piperidine	C1CCN(CC1)C(=O)C#CC2=CC=CC=C2	2.79999995	99266	PubChem:(99266);PubChem class - safety and toxic	67108866	214.12298	575.6699338150024	5934_sirius_6238	6238
-1517	1	1	1	1	0.49601169151368835	-218.24044976174883	0.9999999999999999	43.904769020215504	C17H21NO4	[M + H]+	SXMGPVCNUOXFBE	InChI=1S/C17H21NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h3,7,10-11H,2,4-6,8-9,12H2,1H3	(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCC3)OCO2	2.70000005	21635767	COCONUT:(CNP0214236);Natural Products:(UNPD222629 UNPD62437);PubChem:(21635767);SuperNatural:(SN00338584)	3178498	304.15531	446.67125	3856_sirius_3981	3981
-1518	1	1	1	1	0.49585252926330275	-126.26661962025375	0.9999999999999999	52.711150582844716	C11H7NO3	[M + H3N + H]+	HBGZBVPXPDNXOV	InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2	N-(Propargyloxy)phthalimide	C#CCON1C(=O)C2=CC=CC=C2C1=O	1.26168394	78357	NORMAN:(NS00049446);PubChem class - safety and toxic;PubChem:(78357)	67371010	219.0767	262.7840625	1468_sirius_1506	1506
-1519	1	1	1	1	0.4954696338768966	-127.61789374154581	0.9999999999999999	106.01618628755284	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13914	536.06154296875	5194_sirius_5422	5422
-1520	1	1	1	1	0.49536861273897104	-19.71716466242447	0.9999999999999999	118.13493481684891	C22H29NO3	[M + H]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	356.2225	766.6832146957503	9580_sirius_10246	10246
-1521	1	1	1	1	0.49535242328525336	-16.933077478622852	0.9999999999999999	89.84839960760715	C15H20O10	[M + H3N + H]+	CIYLTHWUJCCASO	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.800000012	14132345;14132346	COCONUT:(CNP0133466);KNApSAcK:(37875);Natural Products:(UNPD2817);PubChem:(14132345 14132346);SuperNatural:(SN00020476);ZINC bio:(ZINC13540671);MeSH:(14132346);PubMed	3186774	378.14015	172.20847646802088	672_sirius_689	689
-1522	1	1	1	2	0.4951486632792764	-193.5726082788002	0.8984924623115578	34.133673157005624	C17H26N2O4	[M + H]+	QAJAESIFSBFOGO	InChI=1S/C17H26N2O4/c1-21-14-10-13(11-15(22-2)16(14)23-3)19-17(20)18-12-8-6-4-5-7-9-12/h10-12H,4-9H2,1-3H3,(H2,18,19,20)	1-cycloheptyl-3-(3,4,5-trimethoxyphenyl)urea	COC1=CC(=CC(=C1OC)OC)NC(=O)NC2CCCCCC2	3.20000005	3051872	PubChem:(3051872);PubChem class - safety and toxic	67108866	323.19723	209.497734375	927_sirius_953	953
-1523	1	1	1	1	0.49489236764761924	-92.63563569843511	0.9999999999999999	151.36896810519988	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18587	619.9501953125	6815_sirius_7205	7205
-1524	1	1	2	3	0.49487584759482695	-216.5655018650075	0.9999999999999999	102.88703007413504	C14H15NO7	[M + H]+	SLAOOTKASUKZIE	InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)	L-Aspartic acid, N-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-	COC1=C(C=CC(=C1)C=CC(=O)NC(CC(=O)O)C(=O)O)O	0.270333409	24891364;68756586;68756588;71341248	COCONUT:(CNP0331597);HMDB:(40830);Natural Products:(UNPD96551);PubChem:(24891364 68756586 68756588 71341248);SuperNatural:(SN00286220);PubChem class - bio and metabolites;PubMed	19955786	310.09278	72.293046875	380_sirius_388	388
-1525	1	1	1	1	0.49458555286567785	-91.01079940207026	0.9984924623115576	62.35488860479314	C24H29NO9	[M + H]+	JDPZMMGKJNMRBW	InChI=1S/C24H29NO9/c1-32-18-12-15(5-9-20(28)25-11-10-14-2-6-16(27)7-3-14)4-8-17(18)33-24-23(31)22(30)21(29)19(13-26)34-24/h2-9,12,19,21-24,26-27,29-31H,10-11,13H2,1H3,(H,25,28)	null	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O	1.09009743	45257345;132943083	COCONUT:(CNP0214805);Natural Products:(UNPD212258 UNPD48974);PubChem:(45257345 132943083)	2129922	476.19228	310.48109375	2215_sirius_2273	2273
-1526	1	1	1	1	0.49446498140417283	-117.13714858408648	0.9999999999999999	112.03478248246765	C19H19NO6	[M + H]+	FNCWERYYYRVBPT	InChI=1S/C19H19NO6/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(22)20-19(23)13-6-4-5-7-14(13)21/h4-11,21H,1-3H3,(H,20,22,23)	2-hydroxy-N-[3-(3,4,5-trimethoxyphenyl)acryloyl]benzamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC(=O)C2=CC=CC=C2O	3.20000005	1292181;1292184	COCONUT:(CNP0339526);PubChem:(1292181 1292184);SuperNatural:(SN00049129);ZINC bio:(ZINC01114227)	3153922	358.1293	365.90437499999996	2949_sirius_3034	3034
-1527	1	1	1	1	0.49444814975951673	-105.0487295158569	0.9999999999999999	60.410335395290986	C19H19NO5	[M + H]+	XQFJOCLABBRARJ	InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)	methyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)C(=O)OC)OC	3.27093554	681089;681090	COCONUT:(CNP0009471);Training Set;PubChem:(681089 681090)	2113538	342.13389	485.40480968475345	4332_sirius_4492	4492
-1528	1	1	1	1	0.4943639519664099	-75.62870351421167	0.9999999999999999	158.29119833635065	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31085	957.075	12147_sirius_13049	13049
-1529	1	1	1	4	0.49430799771433265	-305.45037563777925	0.6944723618090454	65.54561393970334	C20H26N6O4	[M + H]+	NIPVNHGQIVRMII	InChI=1S/C20H26N6O4/c1-23-17-16(18(28)22-20(23)29)26(12-14-30-15-5-3-2-4-6-15)19(21-17)25-9-7-24(8-10-25)11-13-27/h2-6,27H,7-14H2,1H3,(H,22,28,29)	8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione	CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCOC4=CC=CC=C4	0.600000024	3655774;7109589	PubChem:(3655774 7109589);PubChem class - safety and toxic	67108866	415.21085	322.76593750000006	2368_sirius_2437	2437
-1530	1	2	1	1	0.49423219309240407	-293.6741827321379	0.9999999999999999	36.98137397431354	C24H31NO8	[M + H]+	LDKVUIURMJHFPP	InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3	Oprea1_037222	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1	0.0	2802238;3792560;6976898;6976899;23822288;44570487;102162598	COCONUT:(CNP0268166);KNApSAcK:(28308);Natural Products:(UNPD186833 UNPD14167);PubChem:(2802238 3792560 6976898 6976899 23822288 44570487 102162598);SuperNatural:(SN00249808 SN00243605);PubMed	3178578	462.21291	75.73375000000001	469_sirius_479	479
-1531	1	1	1	1	0.4941309648220803	-87.90017540372102	0.9999999999999999	117.90518999433223	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30574	865.9975	10784_sirius_11555	11555
-1532	1	1	1	1	0.4941086514163061	-383.7648808152302	0.9999999999999999	93.66626927874712	C19H19NO8	[M + H]+	UULSPKJPSGCIMK	InChI=1S/C19H19NO8/c1-10-15(21)17(23)18(24)19(27-10)28-14-8-4-12(5-9-14)16(22)11-2-6-13(7-3-11)20(25)26/h2-10,15,17-19,21,23-24H,1H3	(4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)phenyl)(4-nitrophenyl)methanone	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O)O)O	1.93581498	3068334;10452914;101659147	PubChem class - safety and toxic;PubChem:(3068334 10452914 101659147);PubMed	67108930	390.11875	263.69544342041013	1488_sirius_1526	1526
-1533	1	1	1	1	0.4940552713835167	-57.63437773812444	0.9999999999999999	40.46416087265464	C22H32O13	[M + H3N + H]+	NUPDNAYTDRTFOD	InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3	null	COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.39999998	15714546;102416561	COCONUT:(CNP0183900);Natural Products:(UNPD119123);PubChem:(15714546 102416561);SuperNatural:(SN00287999)	3178498	522.21888	323.75	2388_sirius_2458	2458
-1534	1	1	2	2	0.4940095903872834	-11.976954357167427	0.9999999999999999	122.77161322055706	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20712	641.6433203125	7310_sirius_7752	7752
-1535	1	1	1	1	0.4933250780569353	-125.07475249056898	0.9999999999999999	36.42258759650242	C16H16N2O3	[M + H]+	OXXAVEWPQAMVRR	InChI=1S/C16H16N2O3/c1-20-14-6-5-12(15(10-14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-11H,1-2H3,(H,18,19)	null	COC1=CC(=C(C=C1)C=CNC(=O)C2=CN=CC=C2)OC	2.28720284	""	COCONUT:(CNP0237101);Natural Products:(UNPD195875 UNPD109062);SuperNatural:(SN00246719 SN00373926)	3178496	285.12376	416.4970703125	3498_sirius_3613	3613
-1536	1	1	1	1	0.4932108484624818	-49.79889311745652	0.9999999999999999	91.50937181824351	C23H41NO	[M + H]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	348.32689	1010.8737109928709	12854_sirius_13866	13866
-1537	1	1	1	1	0.49316945781200555	-84.21422016802202	0.9999999999999999	71.05290695775732	C18H19NO3	[M + H]+	WVJYGGQEAMITCH	InChI=1S/C18H19NO3/c1-3-22-17-11-7-15(8-12-17)19-18(20)13-6-14-4-9-16(21-2)10-5-14/h4-13H,3H2,1-2H3,(H,19,20)	N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide	CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)OC	3.81851292	875282;875283	PubChem:(875282 875283);PubChem class - safety and toxic	67108866	298.14442	467.60125000000005	4114_sirius_4256	4256
-1538	1	1	1	2	0.49253563896567354	-317.29456946518974	0.607537688442211	167.06496782839884	C27H35N3O2	[M + H]+	RMFOYNMWESQGBZ	InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)	C3A Receptor Agonist	C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4	4.80000019	44430519;92852525;92852526	PubChem class - safety and toxic;PubChem:(44430519 92852525 92852526);PubMed	67108930	434.28184	965.5696906614303	12280_sirius_13196	13196
-1539	1	1	1	1	0.49222821306759296	-299.7863015096055	0.9999999999999999	43.0921742657502	C24H34N2O3	[M + H]+	ZHRGKDDDZCFYDL	InChI=1S/C24H34N2O3/c27-24-13-20-8-10-25(14-18-4-2-1-3-5-18)16-21(20)9-11-26(24)15-19-6-7-22-23(12-19)29-17-28-22/h6-7,12,18,20-21H,1-5,8-11,13-17H2	null	C1CCC(CC1)CN2CCC3CC(=O)N(CCC3C2)CC4=CC5=C(C=C4)OCO5	4.0999999	26742831	COCONUT:(CNP0136078);PubChem:(26742831);SuperNatural:(SN00021893);ZINC bio:(ZINC15673170)	3153922	399.26491	739.589306640625	9220_sirius_9853	9853
-1540	1	1	1	4	0.4920248417765602	-20.319080157883153	0.07587939698492463	47.972308353100864	C25H49O12P	[M - H2O + H]+	UOXRPRZMAROFPH	InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)	1-palmitoyl-sn--glycero-3-phospho-D-myo-inositol	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	2.29999995	10289831;42607493;72193882;71557537;74819149;71296206;71296207	COCONUT:(CNP0082608);HMDB:(61695 62714);PubChem:(10289831 42607493 72193882 71557537 74819149 71296206 71296207);CHEBI:(72833 73218);PubChem class - bio and metabolites;YMDB:(1233);Biocyc:(CPD-21233);KEGG Mine	8608876586	555.29386	778.90625	9741_sirius_10425	10425
-1541	1	1	1	1	0.4917518236547325	-182.35435671303344	0.9999999999999999	62.37933282243228	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11867	384.26666015624994	3140_sirius_3232	3232
-1542	1	1	1	1	0.4916049332071887	-173.83903194766492	0.9999999999999999	64.0683975514373	C25H35NO3	[M + Na]+	SIEIQEWGRMFIQO	InChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21-24(28)22(19-23(27)25(21)29)26-18-17-20-14-11-10-12-15-20/h10-12,14-15,19,26,28H,2-9,13,16-18H2,1H3	null	CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)NCCC2=CC=CC=C2)O	7.0999999	98105579	PubChem:(98105579);COCONUT:(CNP0346039)	2097154	420.25142	909.8026953125	11374_sirius_12191	12191
-1543	1	1	1	1	0.4915281724802753	-166.23993564539373	0.016080402010050253	68.14075029604595	C19H15N3O4	[M + K]+	DQLPAYHXIVAODA	InChI=1S/C19H15N3O4/c1-24-12-3-4-13-14(7-12)21-18-17(13)20-9-22(19(18)23)8-11-2-5-15-16(6-11)26-10-25-15/h2-7,9,21H,8,10H2,1H3	3-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-5H-pyrimido[5,4-b]indol-4-one	COC1=CC2=C(C=C1)C3=C(N2)C(=O)N(C=N3)CC4=CC5=C(C=C4)OCO5	2.5999999	907340	COCONUT:(CNP0240309);PubChem:(907340);ZINC bio:(ZINC00489264)	2105346	388.06928	607.1340524291992	6559_sirius_6926	6926
-1544	1	1	1	1	0.4912776278327408	-224.8999104064076	0.9999999999999999	35.721371972063174	C30H34N2O8	[M + H]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	551.23993	538.8542895507812	5255_sirius_5489	5489
-1545	1	1	1	1	0.4910985366830432	-107.86498888184889	0.9999999999999999	74.21120014957646	C24H22O14	[M + H]+	RNDGJCZQVKFBPI	InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)	Luteolin 7-O-(6''''-malonylglucoside)	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O	0.200000003	5858132;5281669;44258060	COCONUT:(CNP0415460);KNApSAcK:(1067);Natural Products:(UNPD88842 UNPD68616);PubChem:(5858132 5281669 44258060);SuperNatural:(SN00232702 SN00337234);CHEBI:(6579);KEGG:(C10103)	3178802	535.10861	295.5775	1968_sirius_2020	2020
-1546	1	1	1	1	0.49074061012520725	-112.8715699940801	0.9999999999999999	159.08931410647546	C18H25NO	[M + H]+	JWHBEVMAHPNUBJ	InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h4-5,10-12,15H,2-3,8-9,13-14,16-17H2,1H3	(2E,4E,10Z)-1-pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one	CCCC=CC#CCCC=CC=CC(=O)N1CCCC1	4.30000019	21681004;101663265	COCONUT:(CNP0304757);Natural Products:(UNPD61528);PubChem:(21681004 101663265)	2129922	272.20136	782.6824999999999	9775_sirius_10465	10465
-1547	1	1	1	1	0.49073366365916576	-6.204107350255156	0.9999999999999999	32.163658459060755	C21H20O12	[M + Na]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	487.08519	305.19564453124997	2146_sirius_2203	2203
-1548	1	2	1	1	0.49059389308670015	-21.616313455022276	0.9999999999999999	82.48843130949615	C20H30O11	[M + H3N + H]+	LQUPEGJECBPTCO	InChI=1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3	null	COC1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-2.20000005	16127386;71511801;71262891	COCONUT:(CNP0151481);Natural Products:(UNPD196096 UNPD180172);PubChem:(16127386 71511801 71262891);SuperNatural:(SN00038426 SN00317236);ZINC bio:(ZINC35330162);additional;Training Set	3727362	464.21314	296.57108398437504	1987_sirius_2039	2039
-1549	1	1	2	2	0.49052546464769736	-192.5904796347022	0.9989949748743718	43.49345338977763	C27H26O8	[M - H2O + H]+	KIVUMGDIAHWPKF	InChI=1S/C27H26O8/c1-30-22-13-9-19(16-23(22)31-2)27(29)35-20-10-7-18(8-11-20)21(28)12-6-17-14-24(32-3)26(34-5)25(15-17)33-4/h6-16H,1-5H3	4-[3-(3,4,5-trimethoxyphenyl)acryloyl]phenyl 3,4-dimethoxybenzoate	COC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC)OC	5.0	3600349;5871919	COCONUT:(CNP0169615);PubChem:(3600349 5871919);SuperNatural:(SN00083947);ZINC bio:(ZINC09034102)	3153922	461.15978	671.9409375	7910_sirius_8402	8402
-1550	1	1	1	1	0.4905228451505877	-147.57742979763634	0.9989949748743718	58.297029285941136	C26H39NO15	[M + H]+	UIGWKMJLBBWMRC	InChI=1S/C26H39NO15/c1-10-16(31)18(33)20(35)25(37-10)41-22-14(9-29)40-24(38-12-6-4-3-5-7-12)15(27-11(2)30)23(22)42-26-21(36)19(34)17(32)13(8-28)39-26/h3-7,10,13-26,28-29,31-36H,8-9H2,1-2H3,(H,27,30)	null	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)OC4=CC=CC=C4)CO)O)O)O	-3.1851449	""	COCONUT:(CNP0191990);Natural Products:(UNPD184506);SuperNatural:(SN00372621)	3178496	606.24041	309.51125	2198_sirius_2255	2255
-1551	1	1	1	1	0.490518296085063	-86.33381866668344	0.9999999999999999	134.07890423148706	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.2328	847.6106232798099	10522_sirius_11266	11266
-1552	1	1	1	1	0.4903653739476967	-128.8744893579091	0.9999999999999999	42.78613489083918	C13H15NO3	[M + H]+	FOGBIRCZQUTTLY	InChI=1S/C13H15NO3/c15-10-2-1-9-14-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,10,16H,1-2,9H2,(H,14,17)	null	C1=CC(=CC=C1C=CC(=O)NCCCC=O)O	1.10000002	131839453	HMDB:(139876);PubChem:(131839453);KEGG Mine	8589934602	234.11285	267.35875	1551_sirius_1591	1591
-1553	1	1	1	1	0.490238340017077	-85.44377685013477	0.9999999999999999	136.44952249706154	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24829	871.1463845419883	10843_sirius_11614	11614
-1554	1	1	2	2	0.4901304262205011	-35.12238292608613	0.9999999999999999	77.4760902826851	C22H24O8	[M - H2O + H]+	PALWAHQHFKVAGQ	InChI=1S/C22H24O8/c1-24-15-4-11(5-16(25-2)19(15)23)20-13-8-28-21(14(13)9-27-20)12-6-17(26-3)22-18(7-12)29-10-30-22/h4-7,13-14,20-21,23H,8-10H2,1-3H3	null	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5	2.4000001	16215277	COCONUT:(CNP0254056);Natural Products:(UNPD15443);PubChem:(16215277);SuperNatural:(SN00368887);PubMed;KEGG Mine	8593113154	399.14474	558.068125	5601_sirius_5875	5875
-1555	1	1	1	1	0.4901086639247207	-127.73738013001005	0.9999999999999999	83.28042095103348	C15H8O7	[M + H]+	ZJXVNNSMRGTDBI	InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	Emodic acid	C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O	1.89999998	361510	COCONUT:(CNP0138605 CNP0388349);Natural Products:(UNPD109351);PubChem:(361510);SuperNatural:(SN00006163 SN00354930);CHEBI:(93655);ZINC bio:(ZINC03977762);additional;Training Set;PubMed;KEGG Mine	8593662050	301.03502	293.43375	1928_sirius_1978	1978
-1556	1	1	1	1	0.4900940897716662	-88.6715989048582	0.9999999999999999	64.62701663739627	C20H35NO2	[M + H]+	HBJXRRXWHSHZPU	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)	Alpha-LEA	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	5.0	5283449;13912689;44373565;53394360;137699648	NORMAN:(NS00016761);COCONUT:(CNP0324768);HMDB:(13624);PubChem:(5283449 13912689 44373565 53394360 137699648);CHEBI:(89605);additional;PubChem class - bio and metabolites;MeSH:(5283449);Training Set;PubMed	19677294	322.27467	809.0450000000001	10044_sirius_10757	10757
-1557	1	1	1	1	0.48999334190560473	-5.260901560446721	0.9999999999999999	68.64401973789435	C15H10O4	[M + H]+	RTIXKCRFFJGDFG	InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H	Chrysine	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	2.65774155	5281607;21814519;25200543	HMDB:(36619);SuperNatural:(SN00005826);ZINC bio:(ZINC03872070);additional;MeSH:(5281607);Plantcyc:(CPD-8184);PubMed;NORMAN:(NS00008874);COCONUT:(CNP0076054 CNP0280624 CNP0339650);KNApSAcK:(3794);Natural Products:(UNPD120913);PubChem:(5281607 21814519 25200543);CHEBI:(75095);PubChem class - bio and metabolites;KEGG:(C10028);Training Set;Biocyc:(CPD-8184)	20900222	255.06554	568.8649169921875	5781_sirius_6072	6072
-1558	1	1	1	1	0.4899913996571935	-68.9969860144294	0.9954773869346735	56.653033276066836	C16H15NO3	[M + H]+	JNLQFMNPXWPCBR	InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)	Benzamide, N-[2-(4-methoxyphenyl)-2-oxoethyl]-	COC1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=CC=C2	2.53019595	12584427	COCONUT:(CNP0107503);KNApSAcK:(34332);Natural Products:(UNPD4025);PubChem:(12584427)	2129938	270.11296	586.21375	6125_sirius_6457	6457
-1559	1	1	1	1	0.48998251489256794	-88.55708228204327	0.9999999999999999	89.58176479432373	C20H31NO	[M + H]+	DGNHWXGTSUFJLD	InChI=1S/C20H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h9-10,14,17H,2-5,8,11-13,15-16,18-19H2,1H3	null	CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1	5.87003231	""	COCONUT:(CNP0163506);Natural Products:(UNPD165951)	2129920	302.24835	878.9349382736243	10934_sirius_11709	11709
-1560	1	1	1	2	0.48996842624610054	-248.56367179505517	0.907537688442211	62.18990750358653	C14H13NO8	[M + H]+	OOVRYNHDVUOGIE	InChI=1S/C14H13NO8/c16-6-5-14(13(21)22,23-8-17)7-11(18)15-10-3-1-9(2-4-10)12(19)20/h1-4,6,8H,5,7H2,(H,15,18)(H,19,20)(H,21,22)	4-[(3-carboxy-3-formyloxy-5-oxopentanoyl)amino]benzoic acid	C1=CC(=CC=C1C(=O)O)NC(=O)CC(CC=O)(C(=O)O)OC=O	-0.699999988	3066430	PubChem:(3066430);PubChem class - safety and toxic	67108866	324.0723	294.6109375	1951_sirius_2003	2003
-1561	1	1	1	1	0.4899584936322511	-270.50844020434585	0.9999999999999999	40.23943130322755	C29H30N2O5	[M + H]+	XMNDUVZDZIQHTG	InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3	1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O	4.5	3266496;4679937;5777356;6184079;40909703;40909705;98324479;98324481	PubChem:(3266496 4679937 5777356 6184079 40909703 40909705 98324479 98324481);PubChem class - safety and toxic	67108866	487.22347	640.78169921875	7288_sirius_7726	7726
-1562	1	1	1	1	0.4896961240920507	-233.69754921413448	0.9999999999999999	49.21317974984163	C16H19NO6	[M + H]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	322.12922	355.80562499999996	2824_sirius_2907	2907
-1563	1	1	1	1	0.48966095950658195	-91.74677455402174	0.9999999999999999	178.85241360081315	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18566	638.5225	7277_sirius_7715	7715
-1564	1	1	1	1	0.48962873659127815	-232.90353524832219	0.11055276381909548	26.95238217653155	C36H42O9	[M + H]+	BCOWUFPLIGMBRU	InChI=1S/C36H42O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(38)40-6)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)44-24/h7-13,17,23-27,30-32H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	4.60573483	""	COCONUT:(CNP0116322);Natural Products:(UNPD230277)	2129920	619.29263	1015.0068698120117	12886_sirius_13900	13900
-1565	1	1	1	1	0.48961706211945144	-86.88178773302124	0.9999999999999999	221.54714140393597	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08086	529.697100825198	5061_sirius_5278	5278
-1566	1	1	1	2	0.48941796610384025	-246.0207529996208	0.9180904522613067	33.64249907465028	C18H28N2O5	[M + H]+	LGZWEOJKQZVWPE	InChI=1S/C18H28N2O5/c1-13(2)19-18(21)14-11-15(22-3)17(16(12-14)23-4)25-10-7-20-5-8-24-9-6-20/h11-13H,5-10H2,1-4H3,(H,19,21)	N-Isopropyl-3,5-dimethoxy-4-(2-morpholinoethoxy)benzamide	CC(C)NC(=O)C1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC	1.60000002	67424	PubChem:(67424);PubChem class - safety and toxic	67108866	353.20764	481.87453125	4299_sirius_4455	4455
-1567	1	1	1	1	0.4894078765333862	-4.839707133734089	0.9999999999999999	58.35934519480657	C16H18O8	[M + H]+	BMRSEYFENKXDIS	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)	2-Coumaroylquinic acid	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O	-0.100000001	164893;6441280;6453496;9945785;14158101;14158103;11078262;40466964;57351087;53420248;68103162;71548622;71446712;92135690;90473953;90478782;89953073;123871830;134721534	HMDB:(29681);SuperNatural:(SN00323851 SN00381682 SN00038372 SN00256959 SN00246145 SN00261904 SN00376193 SN00003488 SN00246760 SN00400110 SN00227124);ZINC bio:(ZINC03804525 ZINC34042772);additional;MeSH:(6441280 9945785 57351087);Plantcyc:(4-COUMAROYLQUINATE);PubMed;COCONUT:(CNP0068484 CNP0215883);KNApSAcK:(29511);Natural Products:(UNPD148739 UNPD228796 UNPD13533 UNPD38744 UNPD209819 UNPD199457 UNPD124451 UNPD224132 UNPD80026 UNPD22006 UNPD199316 UNPD42448 UNPD132975 UNPD199456 UNPD222003 UNPD101888 UNPD226239 UNPD214036 UNPD149488 UNPD207552);PubChem:(164893 6441280 6453496 9945785 14158101 14158103 11078262 40466964 57351087 53420248 68103162 71548622 71446712 92135690 90473953 90478782 89953073 123871830 134721534);CHEBI:(75499 15937 75500 57575);PubChem class - bio and metabolites;KEGG:(C12208);Training Set;Biocyc:(4-COUMAROYLQUINATE)	20638078	339.10793	256.29289062500004	1395_sirius_1429	1429
-1568	1	1	1	1	0.48935300314328345	-212.8303381598529	0.9999999999999999	115.96136790849184	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.28981	863.625625	10755_sirius_11524	11524
-1569	1	1	1	1	0.489297430595347	-49.40796978459175	0.9999999999999999	62.34569163807493	C16H17NO5	[M + H]+	JJKQRSNEGCOSOC	InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3	1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O	1.70000005	15463390;73195532	COCONUT:(CNP0223539);KNApSAcK:(36572);Natural Products:(UNPD181038);PubChem:(15463390 73195532);SuperNatural:(SN00292041);KEGG Mine	8593113106	304.11852	461.9290625	4032_sirius_4171	4171
-1570	1	4	1	5	0.48919776142108834	-160.9019085845072	0.030150753768844227	27.235370202186072	C17H34N6O5	[M + K]+	QQUJSUFWEDZQQY	InChI=1S/C17H34N6O5/c18-9-3-1-5-11(20)15(25)22-12(7-8-14(21)24)16(26)23-13(17(27)28)6-2-4-10-19/h11-13H,1-10,18-20H2,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)	6-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]hexanoic acid	C(CCN)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)N	-5.0999999	444472;18222444	PubChem:(444472 18222444);PubMed;PubChem class - bio and metabolites	16777282	441.22397	463.25874999999996	4054_sirius_4193	4193
-1571	1	1	1	1	0.48905700800036395	-64.1205286677473	0.9999999999999999	58.8981275490122	C20H28O10	[M + H3N + H]+	SPPBRWREFFNMBW	InChI=1S/C20H28O10/c1-20(27,9-14(21)22)10-15(23)29-11-13-16(24)17(25)18(26)19(30-13)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,24-27H,7-11H2,1H3,(H,21,22)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCCC2=CC=CC=C2)O)O)O)O	-1.10000002	57509306	COCONUT:(CNP0060110 CNP0351493);Natural Products:(UNPD202201);PubChem:(57509306);SuperNatural:(SN00041437 SN00041438);ZINC bio:(ZINC72319878 ZINC72319879)	3186690	446.20243	352.92375	2776_sirius_2857	2857
-1572	1	1	1	1	0.4888508404154392	-30.7758068815091	0.9999999999999999	102.88733033522942	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31074	1029.7025	13033_sirius_14056	14056
-1573	1	1	1	1	0.48871955725397753	-80.53854029170388	0.9999999999999999	45.873724961989154	C23H26O7	[M + Na]+	TXMPVOYUEWSAFV	InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3	null	CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC	4.5999999	131751084	COCONUT:(CNP0357581);HMDB:(30827);PubChem:(131751084);PubChem class - bio and metabolites	18874378	437.15792	613.1475	6678_sirius_7052	7052
-1574	1	1	1	1	0.4881194375593477	-75.09224732081987	0.9999999999999999	93.34159359448785	C24H30O7	[M + H3N + H]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	448.23355	700.0409375	8450_sirius_9009	9009
-1575	1	1	1	1	0.48793832019975203	-198.79625921133095	0.9999999999999999	57.63471752065263	C17H26N2O4	[M + H]+	DQNDDDBRAOOTJR	InChI=1S/C17H26N2O4/c1-3-9-22-15-4-5-16(14(2)13-15)18-17(20)23-12-8-19-6-10-21-11-7-19/h4-5,13H,3,6-12H2,1-2H3,(H,18,20)	2-Methyl-4-propoxycarbanilic acid 2-morpholinoethyl ester	CCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C	2.4000001	46142	PubChem:(46142);PubChem class - safety and toxic	67108866	323.19736	474.841689453125	4212_sirius_4361	4361
-1576	1	1	2	2	0.4875628552099183	-118.09106407671291	0.9999999999999999	92.3794632649191	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.1392	376.83776745796206	3062_sirius_3150	3150
-1577	1	1	1	1	0.48736695033666383	-25.565093558334315	0.9999999999999999	110.83179622450828	C23H28O7	[M - H2O + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	399.18091	686.7911132812501	8241_sirius_8782	8782
-1578	1	1	1	1	0.48698871490062834	-86.6012948397397	0.9999999999999999	55.71240686896003	C17H19NO3	[M + H]+	XJOMECIQGMSDHB	InChI=1S/C17H19NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-4,6-9,19-20H,5,10-12H2,(H,18,21)	3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide	C1=CC(=CC=C1CCC(=O)NCCC2=CC=C(C=C2)O)O	2.70000005	387940	COCONUT:(CNP0156943);Natural Products:(UNPD229605);PubChem:(387940);PubMed	2129986	286.14412	431.6059375	3622_sirius_3739	3739
-1579	1	2	1	3	0.4869663868691873	-248.17964974417728	0.5512562814070352	45.77096144656376	C34H38N2O10	[M + H]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	635.2603	574.8729687499999	5912_sirius_6216	6216
-1580	1	1	1	1	0.486614085054086	-92.06673048827513	0.9999999999999999	122.53465208750904	C9H13NO5	[M + H]+	NEBOPDYAXPDYHQ	InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)	Lopac-S-6633	C1CC(N(C1)C(=O)CCC(=O)O)C(=O)O	-0.358677924	4389;688579;194156;6921805;6921806	COCONUT:(CNP0057656);PubChem:(4389 688579 194156 6921805 6921806);SuperNatural:(SN00213923);CHEBI:(9308);ZINC bio:(ZINC00057498);MeSH:(194156);KEGG:(C11711);PubMed	3154278	216.0869	72.4315625	387_sirius_395	395
-1581	1	1	1	1	0.48652597982993157	-36.69071492927269	0.9999999999999999	231.30431286119523	C17H22O4	[M + H]+	PQZAVXWUUFLUKB	InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3	1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide	CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C	2.0999999	615378;92466171;92466173;97045421;97045420	COCONUT:(CNP0176354);Natural Products:(UNPD4848 UNPD122320);PubChem:(615378 92466171 92466173 97045421 97045420);SuperNatural:(SN00248782);additional;Training Set	3719170	291.15983	624.9009698486327	6946_sirius_7345	7345
-1582	1	1	1	1	0.4864767492313979	-323.45025801511383	0.9999999999999999	62.989144773345444	C16H19NO7	[M + H]+	MYFZHTFHTCUSKY	InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O	-0.5	25208354;25226618	COCONUT:(CNP0248732);Natural Products:(UNPD177270);PubChem:(25208354 25226618)	2129922	338.12376	278.46375	1700_sirius_1744	1744
-1583	1	1	1	1	0.4861881357493292	-53.749475891768476	0.9999999999999999	81.75651058951823	C20H25NO3	[M + H]+	BYKNKNBUHGFXQF	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2	Brachyamide B	C1CCN(C1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	4.4000001	14162526;131752411	COCONUT:(CNP0319062);HMDB:(38645);Natural Products:(UNPD79594);PubChem:(14162526 131752411);SuperNatural:(SN00248779);CHEBI:(70096);PubChem class - bio and metabolites;PubMed	19955818	328.19102	679.853125	8150_sirius_8673	8673
-1584	1	1	1	1	0.4861878850051397	-14.158083136304644	0.9999999999999999	101.8438137166085	C14H20O7	[M + H3N + H]+	ILRCGYURZSFMEG	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2	Rhodosin	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O	-0.369135708	159278;440895;4961358;5321084;10542306;12314920;21123711;42433494;42433491;42433492;42433493;57997978;70943558;70943580;89616970;94005082;94005083;94005084;94005085;101902326;118948921;121481481;124300735;124302102;134694866	SuperNatural:(SN00013906 SN00304616);ZINC bio:(ZINC06092865 ZINC44699912 ZINC44699914 ZINC44699916 ZINC44699918);additional;MeSH:(159278);Plantcyc:(CPD-13354);PubMed;COCONUT:(CNP0273681);KNApSAcK:(31274);Natural Products:(UNPD135410 UNPD101141 UNPD81357);PubChem:(159278 440895 4961358 5321084 10542306 12314920 21123711 42433494 42433491 42433492 42433493 57997978 70943558 70943580 89616970 94005082 94005083 94005084 94005085 101902326 118948921 121481481 124300735 124302102 134694866);CHEBI:(9009);PubChem class - bio and metabolites;KEGG:(C06046);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-13354)	87746934	318.15519	163.86734374999997	621_sirius_635	635
-1585	1	2	1	2	0.48581154575408336	-154.3123327158289	0.0984924623115578	87.36819401918231	C11H20N2O3	[M + Na]+	WSVFRGGLURJIMG	InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)	4-(3-cyclohexylureido)butanoic acid	C1CCC(CC1)NC(=O)NCCCC(=O)O	1.0	6420119	COCONUT:(CNP0019813);Training Set;PubChem:(6420119);PubMed;PubChem class - bio and metabolites	18890818	251.13667	523.7715625000001	4925_sirius_5131	5131
-1586	1	1	1	1	0.48578291488271924	-35.49525298943881	0.9999999999999999	151.46047759847818	C22H26O7	[M - H2O + H]+	DSPFXQSJAAUQBI	InChI=1S/C22H26O7/c1-11-6-12-7-15-19(29-10-28-15)18(23)16(12)17-13(9-22(11,2)24)8-14(25-3)20(26-4)21(17)27-5/h7-8,11,23-24H,6,9-10H2,1-5H3	null	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)O)OCO3	3.5999999	15608611	COCONUT:(CNP0070031);PubChem:(15608611);SuperNatural:(SN00030377);ZINC bio:(ZINC31169947)	3153922	385.16507	573.3214404296875	5843_sirius_6137	6137
-1587	1	1	1	1	0.4855063498813516	-25.864630075886726	0.9999999999999999	112.14969689605262	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.32108	951.5546875	12052_sirius_12944	12944
-1588	1	1	1	1	0.4853214288240459	-88.44930859582603	0.9999999999999999	89.97509554371597	C14H16O5	[M + H]+	LNQGTWMAHXXWEK	InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3	null	CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C	2.5	91727361	COCONUT:(CNP0134747);Natural Products:(UNPD219904);PubChem:(91727361)	2129922	265.10722	599.5439453125	6371_sirius_6716	6716
-1589	1	1	1	1	0.48490840547339115	-123.28340143897027	0.9999999999999999	62.89911444205682	C19H26O11	[M + H3N + H]+	RXRSNDCGNOOFLH	InChI=1S/C19H26O11/c20-6-10-13(21)14(22)11(7-27-10)29-19-17(25)16(24)15(23)12(30-19)8-28-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2	[(2S,3S,4R,5S,6R)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate	C1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)COC(=O)C3=CC=CC=C3)O)O)O	-2.0	16086550;24879693;133556549;132470935	COCONUT:(CNP0330721);Natural Products:(UNPD97758);PubChem:(16086550 24879693 133556549 132470935);SuperNatural:(SN00039063 SN00384788);ZINC bio:(ZINC49180971);additional;Training Set	3727362	448.18215	313.9526171875	2267_sirius_2326	2326
-1590	1	1	1	1	0.4847691087780751	-117.83139251385494	0.9999999999999999	83.52409835425513	C20H28O14	[M + H3N + H]+	WBMGXSIGLWFNEE	InChI=1S/C20H28O14/c1-29-9-3-8(4-10(30-2)12(9)21)17(26)32-6-20(28)7-33-19(16(20)25)31-5-11-13(22)14(23)15(24)18(27)34-11/h3-4,11,13-16,18-19,21-25,27-28H,5-7H2,1-2H3	null	COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)O)O)O)O)O	-2.41956997	""	COCONUT:(CNP0206771);Natural Products:(UNPD213376)	2129920	510.18272	179.263359375	704_sirius_724	724
-1591	1	1	1	1	0.4847177801337183	-21.556623053027945	0.9999999999999999	140.91416124976286	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19138	551.1579858398437	5512_sirius_5776	5776
-1592	1	1	3	3	0.48465103383078145	-63.033748634410216	0.9999999999999999	213.5325159030013	C22H38O11	[M - H4O2 + H]+	GOGLDSNWBWSTJG	InChI=1S/C22H38O11/c1-11(2)5-4-6-12(3)7-8-30-21-19(28)18(27)16(25)14(33-21)10-31-22-20(29)17(26)15(24)13(9-23)32-22/h5,7,13-29H,4,6,8-10H2,1-3H3	null	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.800000012	101505270	COCONUT:(CNP0220826);Natural Products:(UNPD112713);Training Set;PubChem:(101505270);SuperNatural:(SN00350992)	3194882	443.22814	369.72375	2997_sirius_3085	3085
-1593	1	1	1	1	0.4846334684267353	-245.15166841304546	0.9999999999999999	50.187412182210906	C19H32N2O	[M + H]+	JACKOKCYNNWQNU	InChI=1S/C19H32N2O/c1-14(2)17-10-20-12-18(15(3)4,16(17)22)13-21(11-17)19(20)8-6-5-7-9-19/h14-15H,5-13H2,1-4H3	null	CC(C)C12CN3CC(C1=O)(CN(C2)C34CCCCC4)C(C)C	3.4000001	905044;3390075;7079184	COCONUT:(CNP0369622);PubChem:(905044 3390075 7079184);SuperNatural:(SN00093505);ZINC bio:(ZINC19323181)	3153922	305.25963	410.05488281249995	3433_sirius_3546	3546
-1594	1	1	1	1	0.4845206993359145	-50.263168780029595	0.9999999999999999	42.07225058820556	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19931	731.57875	9099_sirius_9719	9719
-1595	1	1	1	1	0.4843818415920647	-44.46981462879891	0.9999999999999999	74.2387877542767	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26403	899.0592889118195	11200_sirius_11993	11993
-1596	1	1	1	1	0.4841792379848996	-16.44850370822603	0.9999999999999999	59.654395571605406	C21H44O5	[M + H3N + H]+	XGJLRCKXPUPYKH	InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3	3,6,9,12-Tetraoxapentacosan-1-ol	CCCCCCCCCCCCCOCCOCCOCCOCCO	4.76090431	70251	PubChem:(70251);NORMAN:(NS00039514)	262146	394.35323	904.64625	11299_sirius_12109	12109
-1597	1	1	1	1	0.484148942385881	-98.75877630866582	0.9939698492462311	95.6678073452986	C27H36O11	[M + H3N + H]+	GOLVEYNUJMICCU	InChI=1S/C27H36O11/c1-33-18-7-6-15(11-19(18)34-2)25-17(13-36-27-24(32)23(31)22(30)21(12-29)37-27)16-9-14(5-4-8-28)10-20(35-3)26(16)38-25/h6-7,9-11,17,21-25,27-32H,4-5,8,12-13H2,1-3H3	3,4''-O-dimethylcedrusin 9-O-glucoside	COC1=C(C=C(C=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)OC)COC4C(C(C(C(O4)CO)O)O)O)OC	0.800000012	23815383	COCONUT:(CNP0422388);PubChem:(23815383);SuperNatural:(SN00038832 SN00038831 SN00038833 SN00038830);ZINC bio:(ZINC38143782 ZINC38143783 ZINC38143784 ZINC38143785)	3153922	554.26059	375.67849609375	3057_sirius_3145	3145
-1598	1	1	1	1	0.4841228305132747	-57.97242097895398	0.9999999999999999	76.49810423686228	C14H21NO8	[M + H]+	MDLTWTOQCHCLSZ	InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3	5''-O-beta-D-Glucosylpyridoxine	CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O	-1.89999998	440188;3321053;10215250;54066642;53230091;68612371;94001692;91348906;101004462;102033119	COCONUT:(CNP0269955);Natural Products:(UNPD142933);PubChem:(440188 3321053 10215250 54066642 53230091 68612371 94001692 91348906 101004462 102033119);CHEBI:(17382);PubChem class - bio and metabolites;MeSH:(440188);KEGG:(C03996);PubMed;Biocyc:(CPD-455)	18909542	332.13449	70.93982737845792	373_sirius_381	381
-1599	1	1	1	1	0.4840831854893365	-80.34150832359686	0.9999999999999999	58.753860216645634	C18H19NO3	[M + H]+	WVJYGGQEAMITCH	InChI=1S/C18H19NO3/c1-3-22-17-11-7-15(8-12-17)19-18(20)13-6-14-4-9-16(21-2)10-5-14/h4-13H,3H2,1-2H3,(H,19,20)	N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide	CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)OC	3.81851292	875282;875283	PubChem:(875282 875283);PubChem class - safety and toxic	67108866	298.14467	486.4196398925781	4352_sirius_4514	4514
-1600	1	1	1	1	0.48374704634501087	-128.965558711928	0.9999999999999999	34.94346494934757	C30H40O13	[M + Na]+	UGYZLORFQGTFRN	InChI=1S/C30H40O13/c31-14-22-24(35)27(38)29(42-22)40-15-23-25(36)26(37)28(39)30(43-23)41-21(12-6-17-3-9-19(33)10-4-17)13-20(34)11-5-16-1-7-18(32)8-2-16/h1-4,7-10,21-33,35-39H,5-6,11-15H2	null	C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O)O	-0.400000006	24179441;71720155	COCONUT:(CNP0137125);KNApSAcK:(34621);Natural Products:(UNPD195127);PubChem:(24179441 71720155);SuperNatural:(SN00402659);PubMed	3178578	631.23729	466.09125	4091_sirius_4233	4233
-1601	1	1	1	1	0.4836697244549995	-144.66132218229737	0.0	43.94077738775442	C32H44N2O4	[M + H]+	PGBYRHUXIZJVKO	InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3	(E)-3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one	CCCCCC1C(C=CC(C1C=CC(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5	6.5	11455186;101371622	COCONUT:(CNP0196140);Natural Products:(UNPD112493);PubChem:(11455186 101371622);SuperNatural:(SN00277363)	3178498	521.33833	843.3050000000001	10455_sirius_11198	11198
-1602	1	1	1	1	0.4836657279385631	-158.84225028007063	0.9999999999999999	48.44805205393715	C18H21NO5	[M + Na]+	FQRKTLQLLNVYMI	InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8-9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3	1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O	2.4000001	60194076;72678432	PubChem:(60194076 72678432);CHEBI:(93945)	34	354.13159	524.0231249999999	4927_sirius_5133	5133
-1603	1	1	1	1	0.4836398067271449	-299.3203500463931	0.9999999999999999	30.20406226850618	C16H19NO7	[M + Na]+	MYFZHTFHTCUSKY	InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O	-0.5	25208354;25226618	COCONUT:(CNP0248732);Natural Products:(UNPD177270);PubChem:(25208354 25226618)	2129922	360.10564	441.6588225913048	3791_sirius_3915	3915
-1604	1	1	1	1	0.48358782570053066	-76.77976495539215	0.9999999999999999	27.275246701434305	C22H39NO2	[M + Na]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	372.2875	898.3400390625	11196_sirius_11989	11989
-1605	1	1	1	1	0.48357707345115386	-62.11984693916986	0.9999999999999999	164.53411810600815	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18063	579.1690625	5999_sirius_6316	6316
-1606	1	1	1	1	0.48338242165218975	-277.3515729183437	0.9999999999999999	142.7881085408065	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.28978	851.4475	10575_sirius_11329	11329
-1607	1	6	1	6	0.48329049020957554	-315.570956529667	0.01155778894472362	102.22334088753578	C27H39N3O5	[M + K]+	LOOCRCWVDAEUJC	InChI=1S/C27H39N3O5/c1-5-7-12-29(13-8-6-2)14-9-11-28-26(31)21-17-22-20-18-24(35-4)23(34-3)16-19(20)10-15-30(22)25(21)27(32)33/h16-18H,5-15H2,1-4H3,(H,28,31)(H,32,33)	2-[3-(dibutylamino)propylcarbamoyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid	CCCCN(CCCC)CCCNC(=O)C1=C(N2CCC3=CC(=C(C=C3C2=C1)OC)OC)C(=O)O	2.0	217851	PubChem:(217851);PubChem class - safety and toxic	67108866	524.24989	502.394375	4575_sirius_4755	4755
-1608	1	1	1	1	0.4830317079549907	-64.05345294122105	0.9999999999999999	121.70776380275713	C10H16N2O5	[M + H]+	YBTCBQBIJKGSJP	InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)	L-alpha-glutamyl-L-proline	C1CC(N(C1)C(=O)C(CCC(=O)O)N)C(=O)O	-1.15022838	11218768;14647617;44369101;64889718;79001411	HMDB:(28827);PubChem:(11218768 14647617 44369101 64889718 79001411);CHEBI:(73508);ZINC bio:(ZINC13531489);additional;Training Set;PubMed	548970	245.11369	66.068125	289_sirius_297	297
-1609	1	1	1	1	0.4830261730828791	-57.18481377971663	0.9999999999999999	99.23957803473044	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14392	563.1824999999999	5711_sirius_5991	5991
-1610	1	1	2	2	0.48296246978436147	-181.55266643175344	0.9999999999999999	72.31676314141718	C36H46O11	[M + H]+	JNBSJMPPKYBATA	InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C	3.4000001	10556255;101938464;102402603	COCONUT:(CNP0308273);Natural Products:(UNPD65804);PubChem:(10556255 101938464 102402603);SuperNatural:(SN00352039)	3178498	655.31318	861.6140546952932	10717_sirius_11483	11483
-1611	1	1	1	1	0.4826975610958793	-145.14918583640562	0.9999999999999999	93.29731769959164	C30H42N2O4	[M + H]+	XNDMTCOUTFTPFJ	InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)28(30(34)32-18-9-5-10-19-32)27(22)23-13-15-25-26(20-23)36-21-35-25/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3	[(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5	5.80000019	11225675	COCONUT:(CNP0236730);Natural Products:(UNPD183206);PubChem:(11225675);SuperNatural:(SN00261803)	3178498	495.32243	814.7756640625	10118_sirius_10838	10838
-1612	1	1	1	1	0.48264349327286876	-77.57628900410795	0.9999999999999999	189.6152780367532	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08131	383.3934375	3128_sirius_3220	3220
-1613	1	1	1	1	0.4823164476734826	-119.04918352369008	0.9999999999999999	123.95014044238046	C15H19NO	[M + H]+	BVEFCNSLJKPSEA	InChI=1S/C15H19NO/c17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2	Oprea1_610735	C1CC2CC(=O)CC(C1)N2CC3=CC=CC=C3	2.20000005	419531;6934271;6934273;10014058;11859692;89931520	PubChem class - safety and toxic;PubChem:(419531 6934271 6934273 10014058 11859692 89931520);PubMed;ZINC bio:(ZINC00170627 ZINC12341206)	67117122	230.15416	711.6444258117676	8722_sirius_9304	9304
-1614	1	1	1	1	0.4819038143575564	-19.08778184144723	0.9999999999999999	200.16683763638045	C15H20O4	[M + H]+	JLIDBLDQVAYHNE	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)	Abscisate	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	1.60000002	30583;636693;643732;287291;443061;5702609;5771635;7251167;7251168;5280896;5375199;5375200;6604618;10588337;6925664;6951345;12305886;10890808;10107033;11054574;10264972;11973402;11973680;21639410;24798705;46779839;57370118;72210850;87059898;92354783;92441095;102303458;100970106;100970107;100970108;100970109;100999014;100999015;123695291;123740528;134688352;131954763;135905253;139031572;139031571	HMDB:(35140 36093);SuperNatural:(SN00294588 SN00157309 SN00001027 SN00276097 SN00378846 SN00001497);ZINC bio:(ZINC00105181 ZINC00404472 ZINC04492869 ZINC04492870 ZINC09214233 ZINC13703988);additional;MeSH:(287291 643732 5280896 5375199 5375200 5702609 131954763);Plantcyc:(CPD-693 CPD-7731);PubMed;NORMAN:(NS00014679);COCONUT:(CNP0077001 CNP0348313);KNApSAcK:(134);Natural Products:(UNPD53445 UNPD103709 UNPD98606);PubChem:(30583 636693 643732 287291 443061 5702609 5771635 7251167 7251168 5280896 5375199 5375200 6604618 10588337 6925664 6951345 12305886 10890808 10107033 11054574 10264972 11973402 11973680 21639410 24798705 46779839 57370118 72210850 87059898 92354783 92441095 102303458 100970106 100970107 100970108 100970109 100999014 100999015 123695291 123740528 134688352 131954763 135905253 139031572 139031571);CHEBI:(62432 2365 37569 93815 62429 28937 62433 22152 62426 62421 62071 18657 62431 18743);PubChem class - bio and metabolites;KEGG:(C11060 C06082);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7731 CPD-693)	121563518	265.14383	414.46125	3481_sirius_3596	3596
-1615	1	1	1	1	0.4818627557092114	-99.54891451887809	0.9999999999999999	80.71035769888303	C22H22O7	[M + H]+	YXTPTAIGIJPTGR	InChI=1S/C22H22O7/c1-13(23)24-10-17-16(6-14-2-4-18-20(7-14)28-11-26-18)9-25-22(17)15-3-5-19-21(8-15)29-12-27-19/h2-5,7-8,16-17,22H,6,9-12H2,1H3	[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl acetate	CC(=O)OCC1C(COC1C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.4000001	15070829	COCONUT:(CNP0333150);Natural Products:(UNPD98708);PubChem:(15070829);SuperNatural:(SN00245867)	3178498	399.14488	513.155	4742_sirius_4935	4935
-1616	1	1	1	1	0.48174505434487613	-24.268935049809365	0.9999999999999999	124.86885060761622	C19H30O8	[M - H2O + H]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	369.19154	263.34125000000006	1480_sirius_1518	1518
-1617	1	1	1	1	0.4816642235014742	-78.8458834062125	0.9999999999999999	49.865945626527925	C16H15NO3	[M + H]+	JNLQFMNPXWPCBR	InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)	Benzamide, N-[2-(4-methoxyphenyl)-2-oxoethyl]-	COC1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=CC=C2	2.53019595	12584427	COCONUT:(CNP0107503);KNApSAcK:(34332);Natural Products:(UNPD4025);PubChem:(12584427)	2129938	270.11263	644.1555603027344	7371_sirius_7817	7817
-1618	1	2	1	3	0.48157004054989794	-192.21710468034058	0.1592964824120603	74.46675472128167	C9H12N4O2	[M + Na]+	FHBRHGAXSMEPJH	InChI=1S/C9H12N4O2/c1-7(14)12-9(15)5-13-4-2-3-8(13)11-6-10/h2-5H2,1H3,(H,12,14,15)	N-Acetyl-2-(cyanoimino)-1-pyrrolidineacetamide	CC(=O)NC(=O)CN1CCCC1=NC#N	-0.800000012	3074556	PubChem:(3074556);PubChem class - safety and toxic	67108866	231.08435	75.69749999999999	471_sirius_481	481
-1619	1	1	1	1	0.4813336311937459	-142.73168450631417	0.0	45.955155834835075	C18H15N3O3	[M + H]+	YYIPGQADSXNYLQ	InChI=1S/C18H15N3O3/c1-19-17(23)12-7-3-5-9-15(12)21-18(24)16(22)13-10-20-14-8-4-2-6-11(13)14/h2-10,20H,1H3,(H,19,23)(H,21,24)	2-indol-3-yl-N-[2-(N-methylcarbamoyl)phenyl]-2-oxoacetamide	CNC(=O)C1=CC=CC=C1NC(=O)C(=O)C2=CNC3=CC=CC=C32	2.5999999	38112260	PubChem:(38112260);COCONUT:(CNP0259960)	2097154	322.11939	178.30562500000002	695_sirius_715	715
-1620	1	1	2	2	0.4813015116944388	-257.29003678242714	0.9999999999999999	174.40938046994276	C23H29NO4	[M + H]+	OYPJBWUSPIIITL	InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3	null	CCCCCCCC(=O)C1C2CC3=CC(=NC=C3C(=O)C2(OC1=O)C)C=CC	4.80000019	101751765	COCONUT:(CNP0105417);Natural Products:(UNPD447);PubChem:(101751765);SuperNatural:(SN00325751);MeSH:(101751765);PubMed	3178566	384.21783	625.43740234375	6957_sirius_7361	7361
-1621	1	1	1	1	0.48128998787725635	-70.22545273297546	0.9999999999999999	206.77567285614916	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08118	639.2195898437501	7249_sirius_7684	7684
-1622	1	1	1	1	0.4812499363209156	-189.18240441286105	0.9999999999999999	85.32470037429296	C26H40O17	[M + H3N + H]+	ASDOWCHSFUIEHY	InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3	(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	-4.0	16755539;101423409	COCONUT:(CNP0214422);Natural Products:(UNPD180970);PubChem:(16755539 101423409);SuperNatural:(SN00237637);KEGG Mine	8593113090	642.26134	179.4541015625	709_sirius_729	729
-1623	1	1	2	2	0.4809875268439949	-205.21706088274578	0.9999999999999999	131.324676935875	C18H23NO4	[M + H]+	AZNMXIXFMAWPME	InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3	Dihydrowisanine	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2	3.0	6441090	COCONUT:(CNP0317241);MeSH:(6441090);Natural Products:(UNPD77133);PubChem:(6441090);PubMed	2129990	318.17047	472.8775	4183_sirius_4332	4332
-1624	1	1	1	1	0.4809076534041056	-117.83892268811438	0.9999999999999999	51.35993091644106	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13414	452.91694702148436	3936_sirius_4069	4069
-1625	1	2	1	2	0.48085894197482143	-177.39835114461994	0.8517587939698494	17.300209378526887	C18H25NO7	[M + Na]+	GPJKPWCJOWTBJY	InChI=1S/C18H25NO7/c1-10-7-18(11(2)26-18)16(22)25-13-4-6-19-5-3-12(14(13)19)8-24-15(21)17(10,23)9-20/h3,10-11,13-14,20,23H,4-9H2,1-2H3	null	CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(CO)O	-0.200000003	137333806	PubChem:(137333806);CHEBI:(140653);KEGG Mine	8589934626	390.15311	367.2321875	2976_sirius_3064	3064
-1626	1	1	1	1	0.48073709548353805	-176.71869325735372	0.9999999999999999	130.67754694740756	C21H35NO2	[M + H]+	QMMWRYRRTSIBHU	InChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,18,23H,3-10,15-17H2,1-2H3,(H,22,24)	N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodecanamide	CCCCCCCCCC(C)CC(=O)NCCC1=CC=C(C=C1)O	6.69999981	16091484	COCONUT:(CNP0298042);Natural Products:(UNPD82303);PubChem:(16091484);SuperNatural:(SN00366637);PubMed	3178562	334.27467	808.48125	10036_sirius_10748	10748
-1627	1	1	2	2	0.4802117549451777	-39.76833506704236	0.9999999999999999	246.8038298490568	C13H20O3	[M + H]+	KPQMCAKZRXOZLB	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3	Vomifoliol	CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C	0.5	439566;440244;5280462;5280654;5460369;10537120;12444927;11229837;11816951;71587541;71587542;76959092;101406421;101482402;101482403;131616066;137705650	PubChem class - food;SuperNatural:(SN00006884 SN00006885 SN00006886 SN00006863);ZINC bio:(ZINC04095719 ZINC04096338 ZINC04096339 ZINC04096340);MeSH:(440244 5280462 5280654 11816951 137705650);PubMed;COCONUT:(CNP0229898);KNApSAcK:(29834);Natural Products:(UNPD37747 UNPD222030 UNPD95592 UNPD128787 UNPD225670 UNPD212079);PubChem:(439566 440244 5280462 5280654 5460369 10537120 12444927 11229837 11816951 71587541 71587542 76959092 101406421 101482402 101482403 131616066 137705650);YMDB Mine;CHEBI:(49164 49162 49156 49160 49158 49161 28258);KEGG:(C04166 C01760);Training Set;Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONOL)	34497161590	225.149	294.50249999999994	1944_sirius_1996	1996
-1628	1	1	3	3	0.480148100381467	-5.092397318205902	0.9999999999999999	88.44606295966304	C27H30O15	[M + H]+	FIAAVMJLAGNUKW	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2	Vicenin-2	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	-2.29999995	133809;442664;3084407;5315476;13338921;13338922;13338924;22524632;24721277;44184146;44184308;44257674;44257678;44257679;69542256;89598106;95223013;95223015;95223017;95223018;124871068;124871069;124871070;129320472;134729580	HMDB:(30708);SuperNatural:(SN00177436 SN00039570 SN00350493 SN00177768 SN00293140 SN00301116 SN00302191 SN00385265 SN00157193 SN00356320 SN00039571 SN00369335 SN00039569 SN00039568 SN00327563 SN00394637 SN00177900 SN00366191);ZINC bio:(ZINC67902469 ZINC67902471 ZINC67902474 ZINC67902477);additional;MeSH:(133809 442664 3084407);Plantcyc:(CPD-20014);PubMed;COCONUT:(CNP0106966 CNP0295193);KNApSAcK:(6229);Natural Products:(UNPD37831 UNPD176044 UNPD111322 UNPD156892 UNPD106094 UNPD109131 UNPD22574 UNPD145211 UNPD136465 UNPD141474 UNPD51438 UNPD81796);PubChem:(133809 442664 3084407 5315476 13338921 13338922 13338924 22524632 24721277 44184146 44184308 44257674 44257678 44257679 69542256 89598106 95223013 95223015 95223017 95223018 124871068 124871069 124871070 129320472 134729580);CHEBI:(69814);PubChem class - bio and metabolites;KEGG:(C10195);Biocyc:(CPD-20014)	20621694	595.16714	218.12700840592385	987_sirius_1014	1014
-1629	1	1	1	1	0.4800287970210718	-93.6817547278564	0.9999999999999999	160.02796889668517	C21H22O5	[M + H]+	UIWUAELYQAENKN	InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3	6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4	4.5	51136584;52326143;52326144;52326145;52326146;53438828;131751072	COCONUT:(CNP0198932);HMDB:(30716);Natural Products:(UNPD32946 UNPD100188 UNPD222339);PubChem:(51136584 52326143 52326144 52326145 52326146 53438828 131751072);SuperNatural:(SN00039439 SN00039438 SN00039436 SN00039437);ZINC bio:(ZINC49601694 ZINC49601697 ZINC49601699 ZINC49601700);additional;PubChem class - bio and metabolites;Training Set	20504586	355.15474	676.5139453125	8058_sirius_8572	8572
-1630	1	1	1	1	0.47990903076845176	-204.48827205062864	0.9999999999999999	46.316569835470794	C14H23NO7	[M + H]+	XMLQEJGSKUOKGP	InChI=1S/C14H23NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,4-6,15H2	null	C1C(C=CC(=CCN)C1OC2C(C(C(C(O2)CO)O)O)O)O	-2.48726511	""	COCONUT:(CNP0281139);Natural Products:(UNPD151164);SuperNatural:(SN00236606)	3178496	318.15542	178.91242553710936	703_sirius_723	723
-1631	1	1	1	1	0.4798868756384872	-54.6560529069427	0.9999999999999999	156.2426209324781	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26398	723.82078125	8978_sirius_9589	9589
-1632	1	1	1	1	0.47983407789249893	-83.39891522512949	0.9999999999999999	39.089793856559396	C26H37NO3	[M + Na]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	434.26701	922.005	11577_sirius_12423	12423
-1633	1	1	2	2	0.4798041069419585	-69.27337300873236	0.9999999999999999	95.60252641301996	C18H18O6	[M - H2O + H]+	NXJDDTDNGCHIGR	InChI=1S/C18H18O6/c19-14-3-1-10(7-16(14)21)5-12-9-24-18(23)13(12)6-11-2-4-15(20)17(22)8-11/h1-4,7-8,12-13,19-22H,5-6,9H2	2,3-Bis(dhbz)furanone	C1C(C(C(=O)O1)CC2=CC(=C(C=C2)O)O)CC3=CC(=C(C=C3)O)O	2.5999999	500189;379155;461948;101647571	COCONUT:(CNP0075861);MeSH:(500189);PubChem:(500189 379155 461948 101647571);PubMed	2097222	313.10741	407.8284375	3411_sirius_3524	3524
-1634	1	1	1	2	0.4797955304724328	-292.87640695136133	0.5442211055276382	169.99331916147963	C27H35N3O2	[M + H]+	RMFOYNMWESQGBZ	InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)	C3A Receptor Agonist	C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4	4.80000019	44430519;92852525;92852526	PubChem class - safety and toxic;PubChem:(44430519 92852525 92852526);PubMed	67108930	434.28206	986.2119354248048	12571_sirius_13542	13542
-1635	1	1	2	2	0.4796928537757609	-67.93531835192846	0.9999999999999999	110.6704509783618	C13H12O3	[M + H]+	IDYPDRFMVHXYEC	InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3	3,5-Hexadien-2-one, 6-(1,3-benzodioxol-5-yl)-	CC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.486871	22947870;74012103;131751248	COCONUT:(CNP0138868);HMDB:(32035);KNApSAcK:(36514);Natural Products:(UNPD193265);PubChem:(22947870 74012103 131751248);SuperNatural:(SN00274934);PubChem class - bio and metabolites	19955738	217.08609	537.2221405029297	5220_sirius_5448	5448
-1636	1	1	1	1	0.4794772990361953	-20.983853331481594	0.9999999999999999	81.3026841882085	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.3107	867.0402221679688	10796_sirius_11567	11567
-1637	1	1	1	1	0.47924094507911	-11.151668611321325	0.9999999999999999	81.14001818480166	C21H30O12	[M + H3N + H]+	SFQLDKSMEHBZRN	InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2	null	C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.29999995	23757231;102416560	COCONUT:(CNP0317912);Natural Products:(UNPD77965);PubChem:(23757231 102416560);SuperNatural:(SN00038823);ZINC bio:(ZINC38143766);additional;Training Set;PubMed	3727426	492.2082	282.08890625	1752_sirius_1798	1798
-1638	1	9	1	10	0.4792378468506502	-257.8125149144083	0.1462311557788945	33.370646583994464	C30H37N5O7	[M + H]+	PKKIDZFGRQACGB	InChI=1S/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)	Deprolorphin	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	1.24894857	122318;3582574;12770778;12770779;12770783;10370988;99939424;102565419;124930566;124930567;124930568	MeSH:(122318 3582574 10370988);Training Set;PubChem:(122318 3582574 12770778 12770779 12770783 10370988 99939424 102565419 124930566 124930567 124930568);PubMed	16454	580.27569	539.27125	5274_sirius_5509	5509
-1639	1	1	1	1	0.47917230954902224	-54.57249207552128	0.9999999999999999	129.47134018399942	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.1916	649.7867480468749	7477_sirius_7929	7929
-1640	1	1	1	1	0.47900156601691457	-185.4771735268823	0.9999999999999999	95.2975043172851	C9H13NO4	[M + H3N + H]+	YSVHVEDBGWJYSI	InChI=1S/C9H13NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h1-6H2,(H,13,14)	5-(2,5-dioxopyrrolidin-1-yl)pentanoic Acid	C1CC(=O)N(C1=O)CCCCC(=O)O	-0.600000024	3297439	PubChem:(3297439);PubChem class - safety and toxic	67108866	217.11877	65.52218643188476	273_sirius_281	281
-1641	1	1	1	1	0.47885465996268545	-11.776274242004208	0.9999999999999999	113.80649009041959	C22H24O7	[M - H2O + H]+	UTPBMRNHPNUBLT	InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC	2.79999995	26193979;26193981;26193983;26193984;24150657;51694258;51694259;100854209;124870925;124870926;124870927;137705832	COCONUT:(CNP0349065);PubChem:(26193979 26193981 26193983 26193984 24150657 51694258 51694259 100854209 124870925 124870926 124870927 137705832);SuperNatural:(SN00036993 SN00020799 SN00034117 SN00020800 SN00036992 SN00034116);ZINC bio:(ZINC14641300 ZINC14641306 ZINC14641309 ZINC14641311 ZINC35465076 ZINC35465079);additional;Training Set	3694594	383.1493	604.3821484375	6508_sirius_6864	6864
-1642	1	2	1	5	0.47868693084430597	-219.39808083025375	0.1969849246231156	15.483652412845757	C27H27N5O3	[M + Na]+	GKGFVZJAYZPDHL	InChI=1S/C27H27N5O3/c1-3-35-23-10-9-18(15-24(23)34-2)25-26-20(19-7-4-5-8-21(19)30-26)16-22(31-25)27(33)29-11-6-13-32-14-12-28-17-32/h4-5,7-10,12,14-17,30H,3,6,11,13H2,1-2H3,(H,29,33)	1-(4-ethoxy-3-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCCN4C=CN=C4)C5=CC=CC=C5N3)OC	4.0	5917566	COCONUT:(CNP0384949);PubChem:(5917566);ZINC bio:(ZINC08918545)	2105346	492.20004	624.04	6906_sirius_7301	7301
-1643	1	1	1	1	0.4785529105673712	-41.58319479620109	0.9999999999999999	213.17117676636138	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08109	674.9461408615111	8005_sirius_8510	8510
-1644	1	1	1	1	0.4781089114850046	-0.8005148757165194	0.9999999999999999	4024.6493530778243	C21H44NO7P	[M + H]+	YVYMBNSKXOXSKW	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)	1-16:0-lysoPE	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	2.4000001	89229;5256421;9547069;25229539;58177710;72199749;101048330	HMDB:(11503);additional;MeSH:(89229);PubMed;Lipid:(LPE(16:0));NORMAN:(NS00047196);COCONUT:(CNP0346648);PubChem:(89229 5256421 9547069 25229539 58177710 72199749 101048330);CHEBI:(73134 73004);PubChem class - bio and metabolites;YMDB:(1197);Training Set;Biocyc:(CPD0-2234 CPD-8353);KEGG Mine	12904646766	454.29337	777.0622157850457	9710_sirius_10391	10391
-1645	1	1	1	1	0.47808598851597167	-55.96671328467327	0.9999999999999999	68.88161404777487	C16H29NO	[M + H]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	252.23252	792.415	9870_sirius_10566	10566
-1646	1	1	1	2	0.4780612607502919	-312.00851303551997	0.9035175879396985	47.856571023514235	C30H30N2O7	[M + H]+	CUADMYMMZWFUCY	InChI=1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34)	Peliglitazar	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC	5.5999999	6451147;9914951;9958653;118753128	MeSH:(6451147);PubChem:(6451147 9914951 9958653 118753128);PubMed	70	531.21355	421.09375	3531_sirius_3646	3646
-1647	1	1	1	1	0.47794483941525673	-66.15895677188686	0.9999999999999999	108.539791408327	C16H27NO	[M + H]+	UAIYHWLHQSKQLW	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3	null	CCCCCCCC=CC=CC(=O)N1CCCC1	4.80000019	10999431	COCONUT:(CNP0115800);HMDB:(38841);KNApSAcK:(31479);Natural Products:(UNPD23688);PubChem:(10999431);SuperNatural:(SN00381487);CHEBI:(70093);PubChem class - bio and metabolites;PubMed	19955834	250.21663	788.6234149932861	9852_sirius_10548	10548
-1648	1	1	1	1	0.4779151629476632	-250.25667624245986	0.9999999999999999	43.344025451318466	C29H42N2O4	[M + H]+	VKHVHOSTRKKSBV	InChI=1S/C29H42N2O4/c1-4-5-7-10-21-11-13-23(28(32)30-18-20(2)3)27(29(33)31-15-8-6-9-16-31)26(21)22-12-14-24-25(17-22)35-19-34-24/h11-14,17,20-21,23,26-27H,4-10,15-16,18-19H2,1-3H3,(H,30,32)	(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-ene-1-carboxamide	CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)NCC(C)C	6.0999999	11397528	COCONUT:(CNP0106236);Natural Products:(UNPD42927);PubChem:(11397528);SuperNatural:(SN00242088)	3178498	483.32263	764.180625	9541_sirius_10204	10204
-1649	1	1	1	1	0.4777883627900609	-77.80803375123583	0.9999999999999999	126.34051569476958	C20H31NO	[M + H]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	302.24855	829.46708984375	10302_sirius_11038	11038
-1650	1	2	1	2	0.47769073272073803	-288.2633383844467	0.01206030150753769	44.653765525247024	C28H35N5O4	[M + H]+	IRBVKYZHXKQVBS	InChI=1S/C28H35N5O4/c1-32-25(15-24(31-32)19-5-10-26(36-3)27(14-19)37-4)23-17-33-12-11-18(23)13-21(33)16-29-28(34)30-20-6-8-22(35-2)9-7-20/h5-10,14-15,18,21,23H,11-13,16-17H2,1-4H3,(H2,29,30,34)	null	CN1C(=CC(=N1)C2=CC(=C(C=C2)OC)OC)C3CN4CCC3CC4CNC(=O)NC5=CC=C(C=C5)OC	3.20000005	40780146	COCONUT:(CNP0011145 CNP0057351);PubChem:(40780146);SuperNatural:(SN00017247);ZINC bio:(ZINC08635919)	3153922	506.27571	713.16625	8787_sirius_9374	9374
-1651	1	1	1	1	0.47761491662816663	-49.304215860079985	0.9999999999999999	141.83741004770886	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26387	881.5179116821344	10972_sirius_11751	11751
-1652	1	2	1	1	0.4775468353442097	-103.28403762005652	0.9949748743718593	73.50147566674583	C25H30O9	[M + H3N + H]+	MUMXMGJVVACIFK	InChI=1S/C25H30O9/c1-15(26)31-12-19(7-17-5-6-21-22(9-17)34-14-33-21)20(13-32-16(2)27)8-18-10-23(29-3)25(28)24(11-18)30-4/h5-6,9-11,19-20,28H,7-8,12-14H2,1-4H3	null	CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C	3.79999995	10672178	COCONUT:(CNP0162359);KNApSAcK:(49798);Natural Products:(UNPD180213);PubChem:(10672178);SuperNatural:(SN00322799)	3178514	492.22329	531.7093749999999	5111_sirius_5331	5331
-1653	1	1	1	1	0.4773058790548694	-22.813463225017106	0.9999999999999999	108.6903278674448	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31105	998.6203621593237	12711_sirius_13707	13707
-1654	1	1	1	1	0.4770962598390905	-77.70619900357939	0.9999999999999999	104.10562080842715	C18H16O5	[M + H]+	CUQPYVKUCVOYHG	InChI=1S/C18H16O5/c1-19-14-8-10-4-5-12-11(6-7-13-16(12)23-9-22-13)15(10)18(21-3)17(14)20-2/h4-8H,9H2,1-3H3	null	COC1=C(C(=C2C(=C1)C=CC3=C2C=CC4=C3OCO4)OC)OC	4.0999999	90741235	COCONUT:(CNP0272468);Natural Products:(UNPD159166);PubChem:(90741235);SuperNatural:(SN00368828);PubMed	3178562	313.10762	665.09837890625	7696_sirius_8162	8162
-1655	1	1	1	1	0.4770526597951588	-139.32000313525688	0.9999999999999999	86.65033212082008	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23243	780.5025117987286	9748_sirius_10432	10432
-1656	1	1	1	1	0.47702395095946154	-131.75568235976618	0.9999999999999999	128.96595540520207	C17H25NO	[M + H]+	AMSXTZUCNOKUEN	InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2	3-Hydroxyphencyclidine	C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3	4.20384502	133277	MeSH:(133277);PubChem:(133277);PubMed;KEGG Mine	8589934662	260.20123	786.6067822456359	9824_sirius_10518	10518
-1657	1	1	1	1	0.47698349205581286	-97.02573179398787	0.9999999999999999	111.11193013439666	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23268	859.0423388772642	10679_sirius_11443	11443
-1658	1	1	1	1	0.476767794658198	-132.06595721857664	0.9999999999999999	130.75274867387725	C17H25NO	[M + H]+	AMSXTZUCNOKUEN	InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2	3-Hydroxyphencyclidine	C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3	4.20384502	133277	MeSH:(133277);PubChem:(133277);PubMed;KEGG Mine	8589934662	260.20102	777.5595092557501	9720_sirius_10402	10402
-1659	1	1	1	1	0.47659472796385793	-91.0882200398064	0.9999999999999999	55.34511528252576	C14H17NO3	[M + H]+	NIYQOTCYXGXMPI	InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3	3'',4''-Methylenedioxy-|A-pyrrolidinopropiophenone	CC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	2.4000001	6430845;71750321;92973652;92973653	NORMAN:(NS00005781);PubChem:(6430845 71750321 92973652 92973653);additional;MeSH:(6430845);Training Set;PubMed	802886	248.12845	477.0119496393204	4224_sirius_4374	4374
-1660	1	1	1	7	0.47656797576079474	-511.7893103400307	0.19396984924623117	32.725026908326555	C30H32N2O13	[M + H]+	WKGDUGXDWHQKEE	InChI=1S/C30H32N2O13/c1-39-16-6-5-13-15-11-41-18-9-17-12(8-14(18)22(15)44-23(13)24(16)40-2)4-3-7-30(38)26(37)21(36)29(42-17)45-27(30)25(28(31)32)43-20(35)10-19(33)34/h5-6,8-9,15,21-22,25-29,36-38H,7,10-11,31-32H2,1-2H3,(H,33,34)	null	COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=C5C#CCC6(C(C(C(OC6C(C([NH3+])N)OC(=O)CC(=O)[O-])OC5=C4)O)O)O)OC	0.0	""	COCONUT:(CNP0156842)	2097152	629.19617	578.345	5981_sirius_6295	6295
-1661	1	1	1	1	0.47638063443871914	-208.12798524125395	0.0	76.648552715702	C24H28O7	[M + H]+	ZRRIYQXQQBEZOK	InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3	null	CC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)C	4.9000001	90473423;131751087	COCONUT:(CNP0103628);HMDB:(30850);Natural Products:(UNPD48839);PubChem:(90473423 131751087);SuperNatural:(SN00242220);PubChem class - bio and metabolites	19955722	429.19162	434.23078124999995	3653_sirius_3771	3771
-1662	1	1	1	1	0.4763153507735916	-74.22749560512408	0.9999999999999999	93.98284557342267	C24H30O7	[M + H3N + H]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	448.2335	711.98462890625	8733_sirius_9315	9315
-1663	1	1	3	3	0.476079591196739	-20.59270376440165	0.9999999999999999	151.22368680798746	C20H18O6	[M - H4O2 + H]+	PEYUIKBAABKQKQ	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2	Asarinin	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	2.70000005	5204;72307;101612;233333;382073;7566371;7059610;7059611;12308623;10882750;10937118;11869417;11314204;16758123;18660958;25245913;44714838;60065985;101066122;101066124;102004873;124406586;130392397	HMDB:(34256);SuperNatural:(SN00131933 SN00310305 SN00002452 SN00135600 SN00379892 SN00024276 SN00132511 SN00143320 SN00134217);ZINC bio:(ZINC01668768 ZINC03874952 ZINC06001877 ZINC12375085 ZINC12375086 ZINC18037965 ZINC18258326 ZINC38147404);additional;MeSH:(5204 72307 101612 233333 10937118 11314204 11869417 18660958 102004873);Plantcyc:(CPD-7250 CPD-8922);PubMed;COCONUT:(CNP0123354);KNApSAcK:(601);Natural Products:(UNPD71484 UNPD84984 UNPD178025 UNPD192801 UNPD48001 UNPD84245 UNPD108693);PubChem:(5204 72307 101612 233333 382073 7566371 7059610 7059611 12308623 10882750 10937118 11869417 11314204 16758123 18660958 25245913 44714838 60065985 101066122 101066124 102004873 124406586 130392397);CHEBI:(66470);PubChem class - bio and metabolites;KEGG:(C10882);Training Set;Biocyc:(CPD-19803 CPD-19804 CPD-19802 CPD-8922)	20638078	319.09694	647.1937499999999	7420_sirius_7869	7869
-1664	1	1	1	1	0.4759837036282004	-35.8999333353634	0.9999999999999999	54.28376300179545	C16H18O8	[M + H]+	BMRSEYFENKXDIS	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)	2-Coumaroylquinic acid	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O	-0.100000001	164893;6441280;6453496;9945785;14158101;14158103;11078262;40466964;57351087;53420248;68103162;71548622;71446712;92135690;90473953;90478782;89953073;123871830;134721534	HMDB:(29681);SuperNatural:(SN00323851 SN00381682 SN00038372 SN00256959 SN00246145 SN00261904 SN00376193 SN00003488 SN00246760 SN00400110 SN00227124);ZINC bio:(ZINC03804525 ZINC34042772);additional;MeSH:(6441280 9945785 57351087);Plantcyc:(4-COUMAROYLQUINATE);PubMed;COCONUT:(CNP0068484 CNP0215883);KNApSAcK:(29511);Natural Products:(UNPD148739 UNPD228796 UNPD13533 UNPD38744 UNPD209819 UNPD199457 UNPD124451 UNPD224132 UNPD80026 UNPD22006 UNPD199316 UNPD42448 UNPD132975 UNPD199456 UNPD222003 UNPD101888 UNPD226239 UNPD214036 UNPD149488 UNPD207552);PubChem:(164893 6441280 6453496 9945785 14158101 14158103 11078262 40466964 57351087 53420248 68103162 71548622 71446712 92135690 90473953 90478782 89953073 123871830 134721534);CHEBI:(75499 15937 75500 57575);PubChem class - bio and metabolites;KEGG:(C12208);Training Set;Biocyc:(4-COUMAROYLQUINATE)	20638078	339.10784	286.075	1829_sirius_1878	1878
-1665	1	1	1	1	0.47592020322523015	-42.17914563363362	0.9999999999999999	89.37657748265266	C16H17NO3	[M + H]+	WZRCQWQRFZITDX	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2	Higenamine	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	2.20000005	114840;440927;440988;25201847;25271756;44229138	HMDB:(33103);SuperNatural:(SN00155707 SN00227624 SN00403272 SN00155888);ZINC bio:(ZINC00000857 ZINC00896041);additional;MeSH:(114840);Plantcyc:(R-NORCOCLAURINE S-NORCOCLAURINE);PubMed;COCONUT:(CNP0129685 CNP0190886);KNApSAcK:(1846);Natural Products:(UNPD53755 UNPD123158);PubChem:(114840 440927 440988 25201847 25271756 44229138);CHEBI:(18418 17729 58482 27751 58253);PubChem class - bio and metabolites;KEGG:(C06346 C06160 C06347);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(S-NORCOCLAURINE R-NORCOCLAURINE)	121301374	272.12823	235.18	1177_sirius_1208	1208
-1666	1	1	1	1	0.47591673871782325	-143.44766081601406	0.9999999999999999	72.46132658005537	C17H21NO5	[M - H2O + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	302.1392	517.144375	4811_sirius_5012	5012
-1667	1	1	1	1	0.47583571154454823	-337.5215451033134	0.008542713567839196	25.871172586039624	C17H28N4O3	[M + Na]+	KCKZSUCYNGROGA	InChI=1S/C17H28N4O3/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23)/p+1	(3-amino-4-methoxyphenyl)methyl-bis(3-formamidopropyl)-methylazanium	C[N+](CCCNC=O)(CCCNC=O)CC1=CC(=C(C=C1)OC)N	0.400000006	170439	PubChem:(170439);NORMAN:(NS00057843)	262146	359.20576	332.8621875	2518_sirius_2592	2592
-1668	1	1	1	1	0.47572013708117755	-132.12083129545528	0.9999999999999999	67.31768743190844	C13H17NO2	[M + H]+	YKUGADFHBPXKFO	InChI=1S/C13H17NO2/c15-12-6-2-1-5-11(12)7-8-13(16)14-9-3-4-10-14/h1-2,5-6,15H,3-4,7-10H2	1-(o-Hydroxyhydrocinnamoyl)pyrrolidine	C1CCN(C1)C(=O)CCC2=CC=CC=C2O	1.70000005	64839	PubChem:(64839);PubChem class - safety and toxic	67108866	220.13362	445.31375	3846_sirius_3971	3971
-1669	1	1	1	1	0.47571988626589934	-49.55719798791213	0.9999999999999999	34.64983351720237	C19H23NO3	[M + H]+	HGPQAWTZLJXCTC	InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3	Methylcodeine	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC	2.34640169	628577;197011;5319560;5492619;11186074;11278421;11313018;24795618;53876216;60030638;71774299;71088491;90160032;129374271;131708093;134849194	HMDB:(29381);SuperNatural:(SN00157518 SN00241680);ZINC bio:(ZINC05599926);additional;MeSH:(5492619);PubMed;NORMAN:(NS00050021);COCONUT:(CNP0022727 CNP0104876);Natural Products:(UNPD45899);PubChem:(628577 197011 5319560 5492619 11186074 11278421 11313018 24795618 53876216 60030638 71774299 71088491 90160032 129374271 131708093 134849194);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677810254	314.17549	266.64251953125006	1538_sirius_1577	1577
-1670	1	1	3	3	0.4756150388782297	-26.394885419305492	0.9999999999999999	111.50648907690667	C20H22O6	[M - H4O2 + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	323.12847	812.0799999999999	10095_sirius_10815	10815
-1671	1	1	1	1	0.47560023310709115	-2.4126523781663365	0.9999999999999999	115.40397625981922	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.2795	937.7594470214843	11833_sirius_12702	12702
-1672	1	2	1	1	0.4755923577293721	-43.406481260127336	0.9999999999999999	72.53422657432137	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18884	669.0102319335938	7859_sirius_8344	8344
-1673	1	1	1	1	0.4754836862354116	-10.76457567381228	0.9999999999999999	83.86636508676808	C23H28O7	[M + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	417.19157	571.4214414304495	5837_sirius_6131	6131
-1674	1	1	1	1	0.4749538461386689	-185.9733353272831	0.9999999999999999	70.55265462301861	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23236	723.14171875	8959_sirius_9567	9567
-1675	1	1	3	3	0.4748263102913393	-20.35719792014391	0.9999999999999999	176.3526067145492	C40H52O2	[M + H]+	DVICWXUADSCSLL	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3	beta,beta-Carotene-3,3''-diol, 7,7'',8,8''-tetradehydro-, (3R,3''R)-	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.3999996	5316280;6443740;12305997;101415957	COCONUT:(CNP0226703);HMDB:(36874);KNApSAcK:(22862);Natural Products:(UNPD180414 UNPD83503);PubChem:(5316280 6443740 12305997 101415957);additional;PubChem class - bio and metabolites;MeSH:(6443740 12305997);Training Set;PubMed	19447902	565.40493	876.0216985567264	10900_sirius_11674	11674
-1676	1	1	1	1	0.47465341693031904	-93.04390785090686	0.9999999999999999	21.436782595403198	C17H22O10	[M + Na]+	KKLWTTVTWMTNBP	InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)	1-Sinapoyl-D-glucose	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC(=O)O	-0.417292595	439847;4477332;6121909;5280550;25102044;25244357;57002673;69969436;69969437;69970473;69278899;101354884;137918197	COCONUT:(CNP0137124);KNApSAcK:(11172);Natural Products:(UNPD211976 UNPD219265 UNPD5106 UNPD195131);PubChem:(439847 4477332 6121909 5280550 25102044 25244357 57002673 69969436 69969437 69970473 69278899 101354884 137918197);SuperNatural:(SN00269242 SN00272776);CHEBI:(141763);KEGG:(C02919);PubMed;Biocyc:(1-SINAPOYL-D-GLUCOSE)	3180914	409.1117	258.25750000000005	1416_sirius_1453	1453
-1677	1	1	1	1	0.474620181463449	-79.0445483801848	0.9999999999999999	125.59168952617034	C20H31NO	[M + H]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	302.24815	884.7385937500001	11018_sirius_11800	11800
-1678	1	1	1	1	0.47453438690873617	-83.75389428099902	0.9999999999999999	134.16819591770152	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08128	446.61054687499995	3853_sirius_3978	3978
-1679	1	1	3	3	0.4744336583352244	-164.76627166964056	0.9999999999999999	40.286092139067534	C19H25NO4	[M + H]+	TWNILEJSESZZDB	InChI=1S/C19H25NO4/c1-21-16-7-5-14(11-18(16)23-3)9-10-20-13-15-6-8-17(22-2)19(12-15)24-4/h5-8,11-12,20H,9-10,13H2,1-4H3	N-(3,4-Dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine	COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OC)OC)OC	3.0999999	592107;7026387	COCONUT:(CNP0201996);Natural Products:(UNPD121378);PubChem:(592107 7026387);SuperNatural:(SN00315401);ZINC bio:(ZINC02734517)	3186690	332.18642	441.135	3760_sirius_3880	3880
-1680	1	1	1	1	0.474371764794291	-65.45997717154482	0.9999999999999999	91.97205115978288	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18888	699.972890625	8445_sirius_9004	9004
-1681	1	1	1	1	0.4742710634005534	-53.09250842465954	0.9999999999999999	37.53642802856733	C19H23NO3	[M + H]+	HGPQAWTZLJXCTC	InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3	Methylcodeine	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC	2.34640169	628577;197011;5319560;5492619;11186074;11278421;11313018;24795618;53876216;60030638;71774299;71088491;90160032;129374271;131708093;134849194	HMDB:(29381);SuperNatural:(SN00157518 SN00241680);ZINC bio:(ZINC05599926);additional;MeSH:(5492619);PubMed;NORMAN:(NS00050021);COCONUT:(CNP0022727 CNP0104876);Natural Products:(UNPD45899);PubChem:(628577 197011 5319560 5492619 11186074 11278421 11313018 24795618 53876216 60030638 71774299 71088491 90160032 129374271 131708093 134849194);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677810254	314.17583	258.23968749999995	1425_sirius_1462	1462
-1682	1	2	1	4	0.47399539255770107	-328.1269087870329	0.37135678391959803	67.60197023366285	C34H41NO12	[M + H]+	WTXCYTUVAPRTCX	InChI=1S/C34H41NO12/c1-14(36)9-23-44-15(2)13-35-20-10-24(45-16(3)33(20)47-23)46-22-12-34(42,17(4)37)11-19-26(22)32(41)28-27(30(19)39)29(38)18-7-6-8-21(43-5)25(18)31(28)40/h6-8,14-16,20,22-24,33,35-36,39,41-42H,9-13H2,1-5H3	null	CC1CNC2CC(OC(C2OC(O1)CC(C)O)C)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)C)O	2.52103019	10100824	PubChem:(10100824);COCONUT:(CNP0336088)	2097154	656.26719	537.67125	5229_sirius_5458	5458
-1683	1	1	1	1	0.4739701516888793	-11.303288218220107	0.992964824120603	72.15763417798615	C14H25NO10	[M + H]+	TUXVLTYUDHJDAL	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)	Epitope ID:135849	CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)O)NC(=O)C)O)O)O	-3.70000005	4218710;25060428;45480557;52921582;54335121;53239753;70678824;92222385;91847174;91847998;91848332;91849107;91850512;91851656;91853332;91855341;91862354;91862667;91862802;124835437;124835438;124835439	PubChem:(4218710 25060428 45480557 52921582 54335121 53239753 70678824 92222385 91847174 91847998 91848332 91849107 91850512 91851656 91853332 91855341 91862354 91862667 91862802 124835437 124835438 124835439);CHEBI:(62181 59355 67166 62276);additional;EcoCyc Mine;Training Set;PubMed;KEGG Mine	25770344546	368.15558	65.57124999999999	279_sirius_287	287
-1684	1	1	1	1	0.4739384068087158	-82.99262703932773	0.9999999999999999	81.1432437630538	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.1283	394.08452069985435	3262_sirius_3362	3362
-1685	1	1	1	1	0.47386908061452004	-47.67607795608408	0.9999999999999999	156.27121587671425	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08128	509.375	4651_sirius_4838	4838
-1686	1	1	1	1	0.47380894223212927	-55.086644450638794	0.9999999999999999	162.62939886542335	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26379	919.8581615263555	11528_sirius_12365	12365
-1687	1	1	1	1	0.47360560791992	-82.1697895961417	0.9999999999999999	118.86813470630693	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18597	596.6131427001953	6329_sirius_6673	6673
-1688	1	1	1	1	0.4734953820363806	-13.903219316985947	0.9999999999999999	19.459815660298545	C24H22O13	[M + H]+	FRAUJUKWSKMNJY	InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)	Malonylgenistin	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O	0.600000024	9849482;15934091;44257280;59576009;71777444;90658001;89004774;89014855;122663052;121458911;131750882	HMDB:(29529);SuperNatural:(SN00037116 SN00271019);ZINC bio:(ZINC14811803);additional;MeSH:(15934091);Plantcyc:(CPD-3422);PubMed;COCONUT:(CNP0022273 CNP0113508);KNApSAcK:(10110);Natural Products:(UNPD79461 UNPD27646);PubChem:(9849482 15934091 44257280 59576009 71777444 90658001 89004774 89014855 122663052 121458911 131750882);CHEBI:(80372);PubChem class - bio and metabolites;KEGG:(C16192);Training Set;Biocyc:(CPD-3422)	20638078	519.11383	370.8325	3011_sirius_3099	3099
-1689	1	1	1	1	0.4733826523221988	-144.12184903306206	0.9999999999999999	76.56908478129557	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13419	515.2716731518018	4795_sirius_4995	4995
-1690	1	1	1	1	0.47336293036873484	-121.19305278166728	0.9999999999999999	50.19871069636798	C14H15NO	[M + H]+	UZCUKRQNGYSLLG	InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,11-12H2	1-(Phenylpropioloyl)piperidine	C1CCN(CC1)C(=O)C#CC2=CC=CC=C2	2.79999995	99266	PubChem:(99266);PubChem class - safety and toxic	67108866	214.12289	605.9710672838966	6512_sirius_6869	6869
-1691	1	1	3	3	0.47330353394917735	-22.92643757346345	0.9999999999999999	63.64834771486481	C17H17NO2	[M + H]+	KGOYCHSKGXJDND	InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)	cinnamoyltyramine	C1=CC=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O	3.3100884	577698;5315911	COCONUT:(CNP0289407);KNApSAcK:(27156);Natural Products:(UNPD215934 UNPD125035);PubChem:(577698 5315911);SuperNatural:(SN00239808);ZINC bio:(ZINC12021968);PubChem class - bio and metabolites;MeSH:(5315911);Plantcyc:(CPD-8941);PubMed;Biocyc:(CPD-8941)	20097110	268.13374	486.7615444374085	4354_sirius_4516	4516
-1692	1	1	1	1	0.4733032992231715	-46.088703891257076	0.9999999999999999	128.78117329262386	C18H23NO3	[M + H]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	302.17574	649.2212890625	7463_sirius_7913	7913
-1693	1	1	1	1	0.4732710455780171	-165.04377862055878	0.9994974874371859	51.0281372004205	C35H44O12	[M + H]+	JQCUSGKZTBCFPV	InChI=1S/C35H44O12/c1-17-24(40)15-26(44-20(4)37)34(9)28(17)30(45-21(5)38)35(33(7,8)42)16-25(43-19(3)36)18(2)27(35)29(31(34)46-22(6)39)47-32(41)23-13-11-10-12-14-23/h10-14,24-26,28-31,40,42H,1,15-16H2,2-9H3	[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate	CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4	1.89999998	5321678;102403216	COCONUT:(CNP0148885);KNApSAcK:(41155);Natural Products:(UNPD127992 UNPD99493);PubChem:(5321678 102403216);SuperNatural:(SN00269417 SN00168676 SN00278069)	3178514	657.29201	938.0363751220702	11843_sirius_12714	12714
-1694	1	2	1	6	0.47309411093333215	-169.19724183078586	0.11507537688442213	21.04369992430847	C26H28O18	[M + H3N + H]+	VDGSGFKWAAGHPC	InChI=1S/C26H28O18/c27-4-12-16(34)18(36)20(38)26(42-12)43-23-17(35)13-7(28)3-11(6-1-8(29)14(32)9(30)2-6)41-22(13)24(21(23)39)44-25-19(37)15(33)10(31)5-40-25/h1-3,10,12,15-16,18-20,25-27,29-39H,4-5H2	null	C1C(C(C(C(O1)OC2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C(=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-2.53558207	""	COCONUT:(CNP0214969);Natural Products:(UNPD113195);SuperNatural:(SN00271697)	3178496	646.16221	272.13109375	1617_sirius_1658	1658
-1695	1	1	1	1	0.473000635169341	-98.61583046043542	0.9999999999999999	73.20312944917602	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14427	507.64912933349615	4638_sirius_4825	4825
-1696	1	2	1	1	0.47297364290406096	-59.30338323522497	0.9999999999999999	39.746940302000354	C24H30O7	[M + K]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	469.16296	631.8496484375	7094_sirius_7505	7505
-1697	1	1	1	1	0.4729253033036583	-109.90573844603202	0.9999999999999999	78.77794365112271	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28107	722.0388160926199	8948_sirius_9555	9555
-1698	1	1	1	1	0.4727580566628355	-307.63201665017897	0.9999999999999999	25.599441162895623	C30H32N2O6	[M + Na]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	539.21593	609.3725	6606_sirius_6974	6974
-1699	1	1	1	1	0.47275080251646706	-97.44221599383464	0.9999999999999999	90.44192040833732	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12273	670.871875	7877_sirius_8365	8365
-1700	1	1	1	1	0.4726095245399964	-378.5929132513287	0.9999999999999999	75.75226839588008	C28H35NO5	[M + H]+	PWBHLTXQQFXZOH	InChI=1S/C28H35NO5/c1-4-34-23-11-6-5-9-21(23)27-22-10-7-8-16-28(22,31)17-18-29(27)26(30)15-13-20-12-14-24(32-2)25(19-20)33-3/h5-6,9,11-15,19,22,27,31H,4,7-8,10,16-18H2,1-3H3	3-(3,4-dimethoxyphenyl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	CCOC1=CC=CC=C1C2C3CCCCC3(CCN2C(=O)C=CC4=CC(=C(C=C4)OC)OC)O	4.5999999	3551457;5858487;6576469;16399709;71964102;124385583;124405206;127254191	COCONUT:(CNP0262987);PubChem:(3551457 5858487 6576469 16399709 71964102 124385583 124405206 127254191);SuperNatural:(SN00082358);ZINC bio:(ZINC08917862)	3153922	466.25969	829.1075000000001	10296_sirius_11032	11032
-1701	1	1	1	1	0.47260802531532425	-20.420849043141143	0.9999999999999999	106.93801802556901	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31108	918.7674999999999	11508_sirius_12343	12343
-1702	1	1	1	1	0.47236274350789814	-116.09921313508453	0.9999999999999999	92.67792573293447	C19H27NO3	[M + H]+	ZEOWENGRGGSHMT	InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-19(22)20-14-13-16-11-12-17(21)18(15-16)23-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,20,22)	null	CCCCCC=CC=CC(=O)NCCC1=CC(=C(C=C1)O)OC	4.42891073	50994065	COCONUT:(CNP0165873);Natural Products:(UNPD95314);PubChem:(50994065);SuperNatural:(SN00389357);CHEBI:(70084);PubMed	3178594	318.20703	658.881328125	7585_sirius_8039	8039
-1703	1	1	1	1	0.47234920262286106	-26.438898012411595	0.9999999999999999	76.36359923493403	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.32127	957.2574999999999	12151_sirius_13053	13053
-1704	1	1	1	1	0.472285840098935	-46.46106807225759	0.9999999999999999	199.63052602655705	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08125	626.2553857421874	6974_sirius_7378	7378
-1705	1	1	1	1	0.4721685932634206	-10.431093293156676	0.9999999999999999	82.27023520361035	C20H39NO2	[M + H]+	BOWVQLFMWHZBEF	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)	Tocris-1484	CCCCCCCCC=CCCCCCCCC(=O)NCCO	6.30000019	4383;5283454;5353809;24762160;44256598;53394430;71434281;87550000;87738030;91039729;91486339	HMDB:(2088);SuperNatural:(SN00216135);ZINC bio:(ZINC08034993);additional;MeSH:(5283454);PubMed;NORMAN:(NS00013916);COCONUT:(CNP0367242);PubChem:(4383 5283454 5353809 24762160 44256598 53394430 71434281 87550000 87738030 91039729 91486339);CHEBI:(71466);PubChem class - bio and metabolites;KEGG:(C20792);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-20398)	87845230	326.3059	941.2226675415039	11882_sirius_12757	12757
-1706	1	1	1	1	0.4721350304612035	-86.14746871805588	0.9999999999999999	46.03719342168659	C23H26O7	[M + Na]+	TXMPVOYUEWSAFV	InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3	null	CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C)OC3=C(C=C(C=C3OC)CC=C)OC	4.5999999	131751084	COCONUT:(CNP0357581);HMDB:(30827);PubChem:(131751084);PubChem class - bio and metabolites	18874378	437.1583	694.152734375	8351_sirius_8904	8904
-1707	1	1	1	1	0.4721084628657322	-99.61150503778768	0.9999999999999999	51.667781045838026	C13H15NO	[M + H]+	VQMWEQIVPYSFPO	InChI=1S/C13H15NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-6,11H,7-10H2	4-Pyridinecarboxaldehyde, 1,2,3,6-tetrahydro-1-(phenylmethyl)-	C1CN(CC=C1C=O)CC2=CC=CC=C2	1.60000002	11298602	PubChem:(11298602);PubChem class - safety and toxic	67108866	202.12296	517.355986328125	4815_sirius_5016	5016
-1708	1	1	1	1	0.4718939302796171	-232.94021707505152	0.9999999999999999	114.60362894474115	C28H42O15	[M + H]+	CXNWJPAWSQPEAE	InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)	null	CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)OC(=O)CC(C)(CC(=O)O)O)O	-0.12976937	""	COCONUT:(CNP0148655);Natural Products:(UNPD182955);SuperNatural:(SN00378704)	3178496	619.26011	355.85	2827_sirius_2910	2910
-1709	1	1	1	1	0.4718817321912406	-76.19569288955576	0.9999999999999999	181.98449254140357	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08117	494.1467985773087	4478_sirius_4647	4647
-1710	1	1	1	1	0.4716590923799099	-336.06372753539534	0.9999999999999999	80.13448804796265	C26H40N2O3	[M + H]+	QGWTXAJRYABDDB	InChI=1S/C26H40N2O3/c1-17(2)23-13-20(18(3)12-21(23)16-28-25(30)26(4,5)6)14-24(29)27-15-19-8-10-22(31-7)11-9-19/h8-12,17,20-21,23H,13-16H2,1-7H3,(H,27,29)(H,28,30)	null	CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C(C)(C)C	4.4000001	38027864	COCONUT:(CNP0294186);PubChem:(38027864);SuperNatural:(SN00027745);ZINC bio:(ZINC30880706)	3153922	429.31177	851.7821875	10549_sirius_11298	11298
-1711	1	1	1	1	0.47150570264408176	-84.99536776173953	0.9999999999999999	127.3368028675511	C22H39NO2	[M + H]+	JRGUHFYJVNNNIQ	InChI=1S/C22H39NO2/c1-4-5-6-13-16-21(24)17-14-11-9-7-8-10-12-15-18-22(25)23-19-20(2)3/h10,12,15,18,20H,4-9,11,13-14,16-17,19H2,1-3H3,(H,23,25)	null	CCCCCCC(=O)CCCCCCC=CC=CC(=O)NCC(C)C	6.2643733	""	COCONUT:(CNP0210890);Natural Products:(UNPD116578)	2129920	350.30591	846.0250000000001	10510_sirius_11253	11253
-1712	1	2	1	3	0.4714753012338728	-12.564136387757875	0.9999999999999999	65.51475582767296	C6H13O9P	[M + H]+	NBSCHQHZLSJFNQ	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)	bmse000016	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	-4.19999981	208;5958;65127;439198;439284;439404;439427;440100;447096;449526;4178491;4459709;9817215;9859975;10848963;12314997;11536233;10038266;12598269;11651816;11651817;11701643;10332946;10422797;10422798;11499884;16219407;21604864;21604865;23421197;23421199;23421200;25200774;25244236;24802166;42609823;44589902;44629605;46936284;51351673;51351674;59660207;59660208;66804219;72200063;71048769;70828590;90657928;90087729;92043642;89530481;89533633;92144442;92331698;92331699;92450038;102072969;101251820;100983220;124302956;124303605;129703999;129800866;133556303;134813555;135054589;135070792	HMDB:(1078 1401 3498);SuperNatural:(SN00005991 SN00006877 SN00368182 SN00005992);ZINC bio:(ZINC01529564 ZINC01532857 ZINC03869395 ZINC03869396 ZINC03869397 ZINC03869398 ZINC03875374 ZINC03875375 ZINC04096188 ZINC08551508 ZINC13540027);additional;MeSH:(65127 25244236);Plantcyc:(CPD-15711 GLC-6-P CPD-15712 CPD-1241 D-HEXOSE-6-PHOSPHATE MANNOSE-6P ALPHA-GLC-6-P);PubMed;NORMAN:(NS00015226);COCONUT:(CNP0093800 CNP0209092);KNApSAcK:(7307);Natural Products:(UNPD119019 UNPD208877);PubChem:(208 5958 65127 439198 439284 439404 439427 440100 447096 449526 4178491 4459709 9817215 9859975 10848963 12314997 11536233 10038266 12598269 11651816 11651817 11701643 10332946 10422797 10422798 11499884 16219407 21604864 21604865 23421197 23421199 23421200 25200774 25244236 24802166 42609823 44589902 44629605 46936284 51351673 51351674 59660207 59660208 66804219 72200063 71048769 70828590 90657928 90087729 92043642 89530481 89533633 92144442 92331698 92331699 92450038 102072969 101251820 100983220 124302956 124303605 129703999 129800866 133556303 134813555 135054589 135070792);CHEBI:(49728 91004 61548 58735 58247 134068 4170 4141 136602 58225 47944 43896 17719 48066 17665 61567 60332 61667 41076);PubChem class - bio and metabolites;KEGG:(C00275 C01172 C02965 C03735 C00668 C01113 C00092 C02962);YMDB:(2311 311 947 966 242);Training Set;Biocyc:(CPD-15711 GLC-6-P CPD-15712 CPD-1241 D-HEXOSE-6-PHOSPHATE MANNOSE-6P CPD1A0-6282 ALPHA-GLC-6-P SMA-0000014 SMA-0000409)	20965758	261.03738	62.10219596329796	192_sirius_200	200
-1713	1	1	1	1	0.47129547071371647	-96.65228243188729	0.9999999999999999	79.03250565091442	C16H13NO3	[M + H]+	MVCLSAMNMAWXFQ	InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)	Oprea1_472789	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O	3.08117056	81146;25272517	NORMAN:(NS00046696);PubChem class - safety and toxic;PubChem:(81146 25272517);PubMed	67371074	268.0973	237.165703125	1209_sirius_1240	1240
-1714	1	1	1	1	0.47128624636778405	-267.1973521317074	0.9999999999999999	79.39351487615944	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22296	744.7648828125	9276_sirius_9915	9915
-1715	1	1	1	1	0.47127454257289286	-78.1716190745946	0.9999999999999999	186.47483295223893	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.0812	472.3018835449219	4171_sirius_4318	4318
-1716	1	1	1	1	0.47120426901197926	-92.30395881376492	0.9999999999999999	28.56761517720583	C22H37NO	[M + Na]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	354.27683	971.678515625	12351_sirius_13277	13277
-1717	1	1	1	1	0.47110224009404444	-12.909489545946734	0.9994974874371858	29.836597880708766	C21H37N	[M + H]+	CYDRXTMLKJDRQH	InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1	Ajatin	CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	7.4000001	8754;46780740;71753021;130421752	NORMAN:(NS00001938);PubChem:(8754 46780740 71753021 130421752);CHEBI:(135611);ZINC bio:(ZINC38141462);additional;MeSH:(8754);Training Set;PubMed;Biocyc:(A-DGRO-DGAL-NON-2:6_1:A_2:KETO_3:D CPD-20900)	813158	304.30047	704.808794283867	8545_sirius_9115	9115
-1718	1	1	2	2	0.4707209186859897	-180.51994427718253	0.9999999999999999	84.92172854395942	C16H12N2O5	[M + H]+	VGZJCPODYDTPMO	InChI=1S/C16H12N2O5/c1-8(19)17-11-6-9(2-4-13(11)20)15-18-12-7-10(16(21)22)3-5-14(12)23-15/h2-7,20H,1H3,(H,17,19)(H,21,22)	null	CC(=O)NC1=C(C=CC(=C1)C2=NC3=C(O2)C=CC(=C3)C(=O)O)O	1.79999995	137133298	COCONUT:(CNP0352076);PubChem:(137133298);PubMed	2097218	313.08224	226.3042435816548	1074_sirius_1104	1104
-1719	1	1	1	1	0.4706571998579961	-220.59192036404113	0.992462311557789	51.0534732855854	C28H30O13	[M + H]+	ZQOIASHXMIDXET	InChI=1S/C28H30O13/c1-12(29)33-9-20-22(30)23(31)24(32)28(39-20)41-27-21-15(25(40-27)13-2-4-16-18(6-13)37-10-35-16)8-34-26(21)14-3-5-17-19(7-14)38-11-36-17/h2-7,15,20-28,30-32H,8-11H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC2C3C(COC3C4=CC5=C(C=C4)OCO5)C(O2)C6=CC7=C(C=C6)OCO7)O)O)O	1.09008324	""	COCONUT:(CNP0135787);SuperNatural:(SN00177527)	3145728	575.17737	456.714375	3990_sirius_4125	4125
-1720	1	1	2	2	0.4703216078235634	-128.16419633468604	0.9999999999999999	32.96917431299626	C23H37NO4	[M - H2O + H]+	ZXMNHEQMEIEJGC	InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(25)24-21(23(27)28)22(26)19-16-13-12-14-17-19/h12-14,16-17,21-22,26H,2-11,15,18H2,1H3,(H,24,25)(H,27,28)	3-Hydroxy-3-phenyl-2-tetradecanoylamino-propionic acid	CCCCCCCCCCCCCC(=O)NC(C(C1=CC=CC=C1)O)C(=O)O	6.30000019	3115796;16395987;98120253;98120254;98120255	COCONUT:(CNP0055869 CNP0364013);PubChem:(3115796 16395987 98120253 98120254 98120255);SuperNatural:(SN00105960);ZINC bio:(ZINC70665767)	3153922	374.26958	553.9725000000001	5558_sirius_5827	5827
-1721	1	1	1	1	0.47030245124591574	-102.62497749535832	0.9999999999999999	137.11104075814518	C21H22O5	[M + H]+	UIWUAELYQAENKN	InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3	6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4	4.5	51136584;52326143;52326144;52326145;52326146;53438828;131751072	COCONUT:(CNP0198932);HMDB:(30716);Natural Products:(UNPD32946 UNPD100188 UNPD222339);PubChem:(51136584 52326143 52326144 52326145 52326146 53438828 131751072);SuperNatural:(SN00039439 SN00039438 SN00039436 SN00039437);ZINC bio:(ZINC49601694 ZINC49601697 ZINC49601699 ZINC49601700);additional;PubChem class - bio and metabolites;Training Set	20504586	355.15446	665.9132798343758	7702_sirius_8169	8169
-1722	1	1	1	1	0.4701193739771568	-188.81741875817906	0.9999999999999999	189.0769361155091	C29H38O3	[M + H]+	AXNNSHMUJUSTKY	InChI=1S/C29H38O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-8,22-26,31H,9-10,12-16,18-19H2,1-3H3	[17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate	CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4(C#CC5=CC=CC=C5)O)C)C	6.4000001	2748165;2751557;11867935;11867936;11867937;11867938;11868504;11868505;11868506;11868507;99566256;99566258;99566259;99566261;99566407;99566408;99566409;99566410;124767646;124767647;124915023;124915024	COCONUT:(CNP0067627);PubChem:(2748165 2751557 11867935 11867936 11867937 11867938 11868504 11868505 11868506 11868507 99566256 99566258 99566259 99566261 99566407 99566408 99566409 99566410 124767646 124767647 124915023 124915024);ZINC bio:(ZINC03843810 ZINC03843811 ZINC03843812 ZINC03843813 ZINC03846845 ZINC03846846 ZINC03846847 ZINC03846848)	2105346	435.28984	876.1877514648437	10902_sirius_11676	11676
-1723	1	1	1	1	0.47005839748810047	-262.1020195550642	0.9979899497487437	69.04147250297949	C21H22N2O6	[M + H]+	RMBZISIMHXDJHX	InChI=1S/C21H22N2O6/c1-23-9-8-12-14(10-22-20(24)13-6-4-5-7-15(13)26-2)17-19(29-11-28-17)18(27-3)16(12)21(23)25/h4-7H,8-11H2,1-3H3,(H,22,24)	null	CN1CCC2=C(C3=C(C(=C2C1=O)OC)OCO3)CNC(=O)C4=CC=CC=C4OC	1.89999998	127253899	PubChem:(127253899);COCONUT:(CNP0166977)	2097154	399.15603	592.6481249999999	6290_sirius_6633	6633
-1724	1	1	1	1	0.47001343589028194	-157.6589338868227	0.9999999999999999	36.72960213398216	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.1234	669.9881250000001	7816_sirius_8295	8295
-1725	1	1	1	1	0.4700075558673711	-340.31631066617774	0.9999999999999999	63.014263086615216	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28022	853.5525	10606_sirius_11362	11362
-1726	1	3	1	7	0.4694851122226083	-326.4379634726263	0.022110552763819097	49.85106434162754	C38H40O7	[M + H]+	VZRHNALEDVXZRF	InChI=1S/C38H40O7/c1-45-36-19-25(14-16-32(36)40)29-20-28(39)21-33(41)30(11-5-9-24(29)17-23-7-3-2-4-8-23)38-27(10-6-12-37(38)44)15-13-26-18-34(42)35(43)22-31(26)38/h2-4,7-8,13-16,18-19,22,24,27,29-30,33,37,40-44H,6,10-12,17,20-21H2,1H3	null	COC1=C(C=CC(=C1)C2CC(=O)CC(C(CC#CC2CC3=CC=CC=C3)C45C(CCCC4O)C=CC6=CC(=C(C=C56)O)O)O)O	6.31009436	""	COCONUT:(CNP0421321)	2097152	609.28181	356.18	2837_sirius_2921	2921
-1727	1	1	3	3	0.46939551872619784	-10.329703906353327	0.9999999999999999	122.78689941260991	C21H36O4	[M - H2O + H]+	GGJRAQULURVTAJ	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3	1-Monolinolenin	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	5.27316475	86742;5872092;5317746;5367328;9884879;53480979;71728430;92477703;92477704;124511007;124305059;124306178	HMDB:(11570);SuperNatural:(SN00011284 SN00011285 SN00157493);ZINC bio:(ZINC04557122 ZINC04557123);additional;PubMed;NORMAN:(NS00013704);COCONUT:(CNP0121104);Natural Products:(UNPD47725);PubChem:(86742 5872092 5317746 5367328 9884879 53480979 71728430 92477703 92477704 124511007 124305059 124306178);CHEBI:(75577 75610 75576 75575);PubChem class - bio and metabolites;Training Set	20766826	335.25857	728.7670703125	9051_sirius_9667	9667
-1728	1	1	1	1	0.46930983902507123	-266.8900317990532	0.9999999999999999	34.809466792583734	C19H27NO5	[M + H]+	RELHWUQXUWWMDJ	InChI=1S/C19H27NO5/c1-22-15-7-14(8-16(11-15)23-2)10-19(21)20-6-5-13-3-4-17-18(9-13)25-12-24-17/h3-4,9,14-16H,5-8,10-12H2,1-2H3,(H,20,21)	null	COC1CC(CC(C1)OC)CC(=O)NCCC2=CC3=C(C=C2)OCO3	2.76169562	""	COCONUT:(CNP0037039);SuperNatural:(SN00141773 SN00141774 SN00141772)	3145728	350.19687	452.81125	3932_sirius_4065	4065
-1729	1	1	1	1	0.4691604669968865	-19.950447757642955	0.9999999999999999	84.80357448463047	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31101	1004.3320834519327	12785_sirius_13789	13789
-1730	1	1	1	1	0.4690715062691224	-187.61525713702966	0.0	72.04202969711926	C14H14N2O6	[M + H]+	SDOOMIWSQMGJCL	InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)	ACMC-20mono	C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)NC(CC(=O)O)C(=O)O	-0.800000012	10542746;11415512;25203583;90659281	COCONUT:(CNP0239013);PubChem:(10542746 11415512 25203583 90659281);CHEBI:(136722);PubChem class - bio and metabolites;Plantcyc:(2-OXINDOLE-3-ACETYL-ASP);Biocyc:(2-OXINDOLE-3-ACETYL-ASP)	19007522	307.09297	247.72109375	1296_sirius_1330	1330
-1731	1	1	1	1	0.4690516103610363	-106.69427780791943	0.9999999999999999	111.14107076347975	C22H31NO3	[M + Na]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	380.22004	804.0169759801565	10002_sirius_10712	10712
-1732	1	1	1	1	0.4690411962571839	-40.59458192949243	0.9999999999999999	95.01196930210168	C23H41NO	[M + H]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	348.32667	1028.2330078125	13019_sirius_14042	14042
-1733	1	1	2	2	0.4690203959996143	-69.79079951773168	0.9999999999999999	62.87795680737404	C16H18O7	[M - H2O + H]+	ADEXVVHMWRYPCI	InChI=1S/C16H18O7/c1-10(17)23-12-7-8-13(18)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3	Ellipeiopsol A	CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)O	-0.100000001	636536;22297212;56958775	COCONUT:(CNP0242783);Natural Products:(UNPD205998);PubChem:(636536 22297212 56958775)	2129922	305.10267	435.70125	3671_sirius_3789	3789
-1734	1	4	1	4	0.46888902208493566	-146.15443091591595	0.022110552763819097	21.535501343054417	C14H16N2O3S	[M + K]+	SBPXTHAKRLEODG	InChI=1S/C14H16N2O3S/c1-2-19-13-7-5-12(6-8-13)16-20(17,18)14-9-3-11(15)4-10-14/h3-10,16H,2,15H2,1H3	Oprea1_239102	CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N	2.4824512	788027	PubChem:(788027);PubMed;CHEBI:(116976)	98	331.05066	606.03	6517_sirius_6874	6874
-1735	1	1	1	1	0.46861590569724937	-141.1055035032044	0.9999999999999999	42.559101754062425	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.1547	489.23375	4400_sirius_4565	4565
-1736	1	1	1	1	0.4682216741794039	-269.3141136522431	0.9994974874371858	33.220159812120045	C35H44N2O7	[M + H]+	IEYSWBYGDJSUEZ	InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)	null	CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)OC	6.4000001	10371453;44268768;101025283;102008603;101917007	COCONUT:(CNP0274749);Natural Products:(UNPD65560);PubChem:(10371453 44268768 101025283 102008603 101917007)	2129922	605.32294	678.33296875	8082_sirius_8599	8599
-1737	1	1	1	1	0.4676780741163568	-229.30241733001085	0.9999999999999999	102.09717091976889	C20H23NO5	[M + H]+	GWOYTLYMCAAZGT	InChI=1S/C20H23NO5/c22-18(21-10-9-20(24)8-2-1-3-15(20)12-21)13-25-16-6-4-14-5-7-19(23)26-17(14)11-16/h4-7,11,15,24H,1-3,8-10,12-13H2	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]chromen-2-one	C1CCC2(CCN(CC2C1)C(=O)COC3=CC4=C(C=C3)C=CC(=O)O4)O	2.4000001	1766787;3749064;7001958;6571316;11875797	COCONUT:(CNP0274710);PubChem:(1766787 3749064 7001958 6571316 11875797);SuperNatural:(SN00071744);ZINC bio:(ZINC04073736);additional;Training Set;PubMed	3694658	358.16554	572.875	5844_sirius_6138	6138
-1738	1	2	1	5	0.4672115736630987	-677.2354045248123	0.40452261306532666	87.78924585630118	C45H55N5O6	[M + H]+	RWMNUPSSJHUWPW	InChI=1S/C45H55N5O6/c1-6-31-11-13-39(56-30(3)52)22-38(53)23-42(35-20-37(24-46-4)45(54)43(21-35)55-5)49-27-34-8-7-9-41(40(34)28-49)50(17-15-29(2)51)44-19-32(14-16-48-44)10-12-33-25-47-26-36(33)18-31/h7-9,14,16,19-21,25-28,31,39,42,46-47,54H,6,10-13,15,17-18,22-24H2,1-5H3/p+1	null	CCC1CCC(CC(=O)CC(N2C=C3C=CC=C(C3=C2)N(C4=[NH+]C=CC(=C4)CCC5=CNC=C5C1)CCC(=O)C)C6=CC(=C(C(=C6)OC)O)CNC)OC(=O)C	0.0	""	COCONUT:(CNP0094228)	2097152	762.42168	701.5660156250001	8474_sirius_9034	9034
-1739	1	1	1	1	0.4671465824488228	-122.69191193383806	0.9999999999999999	24.82835912009785	C27H32O17	[M - H2O + H]+	BNVMRJRCAPIWKU	InChI=1S/C27H32O17/c1-38-10-4-3-8(30)14-17(33)15-11(5-9(31)22(39-2)25(15)43-23(10)14)40-26-21(37)19(35)24(13(7-29)42-26)44-27-20(36)18(34)16(32)12(6-28)41-27/h3-5,12-13,16,18-21,24,26-32,34-37H,6-7H2,1-2H3	null	COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC	-1.8264823	""	COCONUT:(CNP0409985);Natural Products:(UNPD219855)	2129920	611.16224	218.90437500000002	1005_sirius_1034	1034
-1740	1	2	1	1	0.46711557791245994	-365.469791339994	0.9999999999999999	25.42332178755928	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.24888	514.0528125000001	4769_sirius_4965	4965
-1741	1	1	1	1	0.4670032048508287	-50.75074086435079	0.9999999999999999	112.99790562868881	C23H32O3	[M + H]+	QAPOXOGEDXIOHD	InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3	null	CC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O	7.19999981	10405997;71436170	COCONUT:(CNP0251216);Natural Products:(UNPD177614);PubChem:(10405997 71436170);SuperNatural:(SN00019995);ZINC bio:(ZINC13368468);additional;MeSH:(10405997);Training Set;PubMed	3727430	357.24263	920.9094032287599	11546_sirius_12385	12385
-1742	1	1	1	1	0.46681358152256197	-144.345583637669	0.9999999999999999	72.64299680077741	C14H11N3O3	[M + H]+	RDXAIDFQEYRCFE	InChI=1S/C14H11N3O3/c1-20-9-4-2-8(3-5-9)10-6-7-15-12-11(10)13(18)17-14(19)16-12/h2-7H,1H3,(H2,15,16,17,18,19)	5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione	COC1=CC=C(C=C1)C2=C3C(=NC=C2)NC(=O)NC3=O	1.29999995	16408993	COCONUT:(CNP0393441);PubChem:(16408993);ZINC bio:(ZINC08764880)	2105346	270.08775	245.87984375	1280_sirius_1314	1314
-1743	1	1	2	3	0.46680579000752037	-63.91259828753185	0.9999999999999999	105.53601750153689	C30H32O20	[M - H2O + H]+	ZLQYEKDHCDLAGO	InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)	Quercetin 3-(6''''-malonylglucoside)-7-glucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O	-1.70000005	44259308;74978238;101712275	COCONUT:(CNP0351999);HMDB:(29270);KNApSAcK:(13883);Natural Products:(UNPD79959);PubChem:(44259308 74978238 101712275);SuperNatural:(SN00329847);CHEBI:(141132)	3178554	695.14606	280.75015625	1736_sirius_1780	1780
-1744	1	1	2	3	0.46673790384275143	-128.3910633924521	0.9999999999999999	193.00862513962156	C27H34O2	[M - H2O + H]+	XROIWEWUVSAKIJ	InChI=1S/C27H34O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-8,21-24,28-29H,9,11-15,17-18H2,1-2H3	10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C#CC5=CC=CC=C5)O)C)O	5.75192356	2748174;4312916;11867970;11867967;11867968;11867969;99566275;99566276;124768891;124768892;124916881;124916882	COCONUT:(CNP0347526);PubChem:(2748174 4312916 11867970 11867967 11867968 11867969 99566275 99566276 124768891 124768892 124916881 124916882);ZINC bio:(ZINC03843842 ZINC03843843 ZINC03843844 ZINC03843845)	2105346	373.25333	708.9399656659365	8629_sirius_9201	9201
-1745	1	1	1	1	0.4666046984274025	-33.45873303096829	0.9999999999999999	98.4578894287109	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27955	945.8193272509425	11945_sirius_12824	12824
-1746	1	4	1	4	0.46633901801965005	-272.86098369328715	0.015075376884422112	109.52551760215415	C21H21N3O4	[M + K]+	ZZBDGACMXXQYAD	InChI=1S/C21H21N3O4/c25-20(23-10-12-27-13-11-23)14-24-19(15-28-16-6-2-1-3-7-16)22-18-9-5-4-8-17(18)21(24)26/h1-9H,10-15H2	4-((4-Oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl)acetyl)morpholine	C1COCCN1C(=O)CN2C(=NC3=CC=CC=C3C2=O)COC4=CC=CC=C4	1.70000005	3069708	PubChem:(3069708);PubChem class - safety and toxic	67108866	418.11614	690.57515625	8292_sirius_8837	8837
-1747	1	1	1	1	0.466306784413674	-219.346095507915	0.9999999999999999	99.02806589526419	C15H25NO2	[M + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	252.19608	542.7249999999999	5331_sirius_5571	5571
-1748	1	1	1	1	0.4662617020447079	-107.51660562308476	0.9999999999999999	56.605032578462314	C18H18O7	[M + Na]+	WJYFLYDUGXWVMP	InChI=1S/C18H18O7/c1-11(19)23-14-8-9-15-18(25-15,16(14)24-12(2)20)10-22-17(21)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3	d,l-Senepoxyde	CC(=O)OC1C=CC2C(C1OC(=O)C)(O2)COC(=O)C3=CC=CC=C3	1.39999998	329239;10871693;11198784;10427700	COCONUT:(CNP0177651);Natural Products:(UNPD42114 UNPD104041);PubChem:(329239 10871693 11198784 10427700);SuperNatural:(SN00268136 SN00276100)	3178498	369.09496	610.3703540039062	6623_sirius_6991	6991
-1749	1	1	1	1	0.46625523252705275	-233.3268499707565	0.9999999999999999	101.99219064937587	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22707	842.6675	10463_sirius_11206	11206
-1750	1	1	1	1	0.46604882501711314	-282.39571152452515	0.9999999999999999	132.91899543943663	C25H35NO4	[M + H]+	YOYLLRBMGQRFTN	InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3	Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	3.27592111	114976;6426801;6914097;9887972;10001793;11750308;14837821;14837823;21119300;29985942;46782576;54583644;50989071;59270390;59270423;59273483;59439390;59866307;59866318;59866322;67134209;66847826;68173898;70642756;71751171;71175951;70897556;76974582;76974774;90060824;90352186;90475976;98090271;101602192;101750307;102379000;102438378;117980283;130206768;130207545;131707538	NORMAN:(NS00010446);HMDB:(60546);PubChem:(114976 6426801 6914097 9887972 10001793 11750308 14837821 14837823 21119300 29985942 46782576 54583644 50989071 59270390 59270423 59273483 59439390 59866307 59866318 59866322 67134209 66847826 68173898 70642756 71751171 71175951 70897556 76974582 76974774 90060824 90352186 90475976 98090271 101602192 101750307 102379000 102438378 117980283 130206768 130207545 131707538);additional;MeSH:(114976 6426801 50989071 54583644 98090271 101602192);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8657846350	414.26467	808.1496875	10031_sirius_10743	10743
-1751	1	1	1	1	0.4655203771093308	-99.58080480582335	0.9999999999999999	131.97695585014947	C11H14O6	[M + H]+	AJNOMVUCBQJKGC	InChI=1S/C11H14O6/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3,(H,12,13)	2,3,4,5-Tetramethoxybenzoicacid	COC1=C(C(=C(C(=C1)C(=O)O)OC)OC)OC	1.29999995	585130	COCONUT:(CNP0274267);Natural Products:(UNPD4633);PubChem:(585130);SuperNatural:(SN00256366);ZINC bio:(ZINC12153840)	3186690	243.08686	174.8501953125	681_sirius_700	700
-1752	1	1	1	1	0.4654802465189181	-83.13739060074202	0.9999999999999999	60.62290341042327	C24H30O8	[M + Na]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	469.18393	665.0808203125	7683_sirius_8147	8147
-1753	1	1	1	1	0.46546563246754413	-60.79994329761424	0.9999999999999999	41.913516947008375	C20H42O5	[M + H3N + H]+	WPMWEFXCIYCJSA	InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3	Dodecyltetraglycol	CCCCCCCCCCCCOCCOCCOCCOCCO	4.31169176	78933;101208025;100970417;100970418	NORMAN:(NS00013816);PubChem class - food;PubChem:(78933 101208025 100970417 100970418);PubChem class - bio and metabolites;MeSH:(78933);PubChem class - safety and toxic;PubMed;KEGG Mine	8808300614	380.33765	858.4940124107962	10674_sirius_11436	11436
-1754	1	1	1	1	0.4654608857513225	-95.89945495288057	0.9999999999999999	124.37115589007112	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23273	787.568125	9837_sirius_10531	10531
-1755	1	2	1	2	0.4654449144277488	-420.28012072468323	0.13467336683417086	68.93164877343526	C24H21N5O5	[M + H]+	HWZBMKQHHHQCOF	InChI=1S/C24H21N5O5/c1-26-21-20(22(30)27(2)24(26)31)28-13-17(14-5-4-6-16(11-14)32-3)29(23(28)25-21)15-7-8-18-19(12-15)34-10-9-33-18/h4-8,11-13H,9-10H2,1-3H3	Oprea1_485252	CN1C2=C(C(=O)N(C1=O)C)N3C=C(N(C3=N2)C4=CC5=C(C=C4)OCCO5)C6=CC(=CC=C6)OC	3.5	1044127	COCONUT:(CNP0187063);PubChem:(1044127);SuperNatural:(SN00048302);ZINC bio:(ZINC00717715)	3153922	460.16106	338.69623447950926	2594_sirius_2672	2672
-1756	1	1	1	1	0.46543503958446525	-79.04788035218618	0.9999999999999999	114.0327791909063	C11H13NO4	[M + H]+	LJHYWUVYIKCPGU	InChI=1S/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)	4-Carboxymethylphenylalanine	C1=CC(=CC=C1CC(C(=O)O)N)CC(=O)O	0.325821191	132279;4469363;23256008;76763848;92299554	MeSH:(132279 4469363);Training Set;PubChem:(132279 4469363 23256008 76763848 92299554);PubMed;PubChem class - bio and metabolites	16793670	224.09219	75.2820524785854	445_sirius_455	455
-1757	1	1	1	1	0.46534023836997673	-146.04880333032625	0.9999999999999999	103.18861313728151	C17H20O11	[M + H3N + H]+	SVMPWPWAQOHKHG	InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)	null	COC1=CC(=CC(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)C=CC(=O)O	-0.100000001	91135424	COCONUT:(CNP0042346 CNP0233092);PubChem:(91135424);SuperNatural:(SN00163396);PubMed;KEGG Mine	8593080386	418.13507	332.352733001709	2512_sirius_2586	2586
-1758	1	1	1	1	0.4652895480327293	-214.12859940178927	0.9999999999999999	85.26902576672543	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26561	693.5384375	8342_sirius_8895	8895
-1759	1	1	2	2	0.4651691681497557	-109.47888939380437	0.9999999999999999	142.5888232875715	C12H15NO5	[M + H]+	FJKYJWSUSRUZHG	InChI=1S/C12H15NO5/c1-16-9-5-4-8(6-10(9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15)	Oprea1_165310	COC1=C(C=C(C=C1)C(=O)NCC(=O)OC)OC	0.983882725	523506	PubChem:(523506);COCONUT:(CNP0130644)	2097154	254.10245	303.7015625	2122_sirius_2179	2179
-1760	1	1	1	1	0.4651494443444373	-34.04053642056347	0.9999999999999999	69.16624091447166	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.3109	1025.4795410156248	12996_sirius_14017	14017
-1761	1	1	1	1	0.46495985722808764	-141.59929545032486	0.9999999999999999	81.06175640383921	C18H29NO2	[M + H]+	NAWJHHYDDZFUPG	InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)	null	CCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	5.19999981	10891630	COCONUT:(CNP0336629);PubChem:(10891630);PubMed	2097218	292.22756	694.63875	8354_sirius_8907	8907
-1762	1	1	1	1	0.4649560233111307	-145.80215192195962	0.9999999999999999	2099.4516877843157	C23H30O5	[M + H3N + H]+	NBJAKILVLBEXSS	InChI=1S/C23H30O5/c1-7-17-14(2)22(15-8-10-18(24-3)20(12-15)26-5)28-23(17)16-9-11-19(25-4)21(13-16)27-6/h8-14,17,22-23H,7H2,1-6H3	null	CCC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.89174128	""	COCONUT:(CNP0090041);SuperNatural:(SN00161906)	3145728	404.24406	544.120625	5349_sirius_5590	5590
-1763	1	1	1	1	0.4648209815218332	-269.35897574835946	0.9999999999999999	52.799576003916904	C25H39NO7	[M + H]+	RYXYXJBMLQBBRW	InChI=1S/C25H39NO7/c1-17(27)6-5-7-21(32-18(2)28)15-24(33-19(3)29)25(10-12-26-13-11-25)16-20-8-9-22(30)23(14-20)31-4/h8-9,14,17,21,24,26-27,30H,5-7,10-13,15-16H2,1-4H3/p+1	null	CC(CCCC(CC(C1(CC[NH2+]CC1)CC2=CC(=C(C=C2)O)OC)OC(=O)C)OC(=O)C)O	0.0	""	COCONUT:(CNP0059520 CNP0088369);SuperNatural:(SN00175236)	3145728	466.28058	470.62794721126556	4141_sirius_4286	4286
-1764	1	1	1	1	0.4643125073875425	-73.01986608000894	0.9999999999999999	12.667480562320645	C24H33NO3	[M + Na]+	FPMPOFBEYSSYDQ	InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)	Guineesine	CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	6.80000019	179663;6442405	COCONUT:(CNP0250992);KNApSAcK:(30436);Natural Products:(UNPD11357 UNPD51595 UNPD224570);PubChem:(179663 6442405);SuperNatural:(SN00330346 SN00020559);ZINC bio:(ZINC13838499);additional;MeSH:(6442405);Training Set;PubMed	3727446	406.23581	836.1353687787698	10375_sirius_11116	11116
-1765	1	1	2	2	0.46367233727931434	-116.99410423858852	0.9999999999999999	99.76698315816844	C13H14N2O4	[M - H2O + H]+	SRHPKORNWUUECV	InChI=1S/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-5-9(17)2-3-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)	N-Acetyl-6-hydroxytryptophan	CC(=O)NC(CC1=CNC2=C1C=CC(=C2)O)C(=O)O	0.683075368	137334;21122162	COCONUT:(CNP0226276);Natural Products:(UNPD56101);PubChem:(137334 21122162);YMDB Mine;MeSH:(137334);PubMed;KEGG Mine	42951802950	245.09221	323.0248046875	2374_sirius_2443	2443
-1766	1	1	1	1	0.4635689901733597	-213.2463960222075	0.9999999999999999	77.92984733209477	C17H21NO4	[M + H]+	LROQBKNDGTWXET	InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3	Nivalin-oxide	C[N+]1(CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O)[O-]	1.29999995	11748698;14803827;26491230;46780423;59294313;71587486;71587765;124801571;124801572;131705336;131707958	COCONUT:(CNP0024094);Natural Products:(UNPD25396);PubChem:(11748698 14803827 26491230 46780423 59294313 71587486 71587765 124801571 124801572 131705336 131707958);SuperNatural:(SN00357249);ZINC bio:(ZINC15250755 ZINC15250761);PubChem class - safety and toxic	70295554	304.15488	522.083125	4910_sirius_5116	5116
-1767	1	1	1	1	0.4635484290581552	-95.97475494778294	0.9994974874371859	111.34282640221113	C12H23N5O4	[M + H]+	LLQSVDSIIVURLY	InChI=1S/C12H23N5O4/c1-7(19)10(16-8(2)20)11(21)17-9(6-18)4-3-5-15-12(13)14/h6-7,9-10,19H,3-5H2,1-2H3,(H,16,20)(H,17,21)(H4,13,14,15)	null	CC(C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C)O	-2.5999999	132472255	PubChem:(132472255);PubChem class - bio and metabolites	16777218	302.18273	75.8878125	486_sirius_496	496
-1768	1	1	1	1	0.46343130543159466	-16.814229681615956	0.9999999999999999	146.09772070974321	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19657	689.6159375	8277_sirius_8820	8820
-1769	1	1	1	1	0.46287057157899175	-324.3733113648564	0.9999999999999999	35.866967556866356	C30H32N2O6	[M + Na]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	539.21626	596.3518750000001	6324_sirius_6668	6668
-1770	1	1	1	1	0.4627178985029601	-57.69245768505459	0.9999999999999999	135.79576087530705	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26407	907.4854627450835	11344_sirius_12156	12156
-1771	1	1	3	3	0.4626782808134175	-10.33969003069166	0.9999999999999999	183.30476700429284	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09692	581.6724999999999	6069_sirius_6398	6398
-1772	1	1	1	1	0.46266959504966154	-245.33081232514888	0.9999999999999999	36.7028844073452	C18H28N2O4	[M + H]+	CPYOQOGNLMJVRQ	InChI=1S/C18H28N2O4/c1-22-15-11-14(12-16(23-2)17(15)24-3)20-18(21)19-13-9-7-5-4-6-8-10-13/h11-13H,4-10H2,1-3H3,(H2,19,20,21)	1-cyclooctyl-3-(3,4,5-trimethoxyphenyl)urea	COC1=CC(=CC(=C1OC)OC)NC(=O)NC2CCCCCCC2	3.70000005	3051873	PubChem:(3051873);PubChem class - safety and toxic	67108866	337.2127	465.246328125	4082_sirius_4224	4224
-1773	1	1	1	1	0.462565279735973	-136.18610490163888	0.9999999999999999	45.650311267147714	C16H19NO4	[M + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	290.13904	485.69519760131834	4345_sirius_4505	4505
-1774	1	1	1	1	0.46254797416876364	-222.4855546947709	0.9999999999999999	98.53869057504683	C16H23NO5	[M + H]+	CPUGOOUAOPBYAV	InChI=1S/C16H23NO5/c1-4-7-22-15-13(19-2)10-12(11-14(15)20-3)16(18)17-5-8-21-9-6-17/h10-11H,4-9H2,1-3H3	4-(3,5-Dimethoxy-4-propoxybenzoyl)morpholine	CCCOC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC	1.79999995	3047885	PubChem:(3047885);PubChem class - safety and toxic	67108866	310.16596	465.3425	4078_sirius_4220	4220
-1775	1	1	1	1	0.46247181636344825	-143.24602278526916	0.9999999999999999	53.527813005045	C32H44N2O4	[M + H]+	PGBYRHUXIZJVKO	InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3	(E)-3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one	CCCCCC1C(C=CC(C1C=CC(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5	6.5	11455186;101371622	COCONUT:(CNP0196140);Natural Products:(UNPD112493);PubChem:(11455186 101371622);SuperNatural:(SN00277363)	3178498	521.33828	879.8125	10950_sirius_11725	11725
-1776	1	1	1	1	0.46230549669166177	-11.207653948774286	0.9999999999999999	110.58703509101043	C23H28O8	[M - H2O + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	415.17572	512.9575854492188	4725_sirius_4918	4918
-1777	1	1	1	1	0.46204392467656735	-67.21375605892173	0.9999999999999999	96.0599316692086	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.16009	506.7683056640625	4622_sirius_4809	4809
-1778	1	1	1	1	0.46201428436812747	-49.872357846088164	0.9999999999999999	73.29334109831564	C22H32O13	[M + H3N + H]+	NUPDNAYTDRTFOD	InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3	null	COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.39999998	15714546;102416561	COCONUT:(CNP0183900);Natural Products:(UNPD119123);PubChem:(15714546 102416561);SuperNatural:(SN00287999)	3178498	522.2185	290.59749999999997	1890_sirius_1939	1939
-1779	1	1	1	1	0.4619407774409204	-3.8538874504166216	0.9999999999999999	38.364423837561006	C21H20O12	[M + H]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	465.1033	263.65749999999997	1489_sirius_1527	1527
-1780	1	1	1	1	0.46180586474148894	-97.68224010202543	0.9999999999999999	58.09630755478525	C36H36N2O8	[M + H]+	XYTYRVFKBJENPE	InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)	Cannabisin D	COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O	4.9000001	11592584;44584134;73022545;71448965	COCONUT:(CNP0205337);KNApSAcK:(664);Natural Products:(UNPD109343 UNPD164858);PubChem:(11592584 44584134 73022545 71448965);SuperNatural:(SN00304743);KEGG:(C17908);PubMed	3178834	625.2551	431.43546875000004	3623_sirius_3740	3740
-1781	1	1	1	1	0.4617719232848904	-451.9924458761311	0.9994974874371858	51.04367317624494	C33H43NO7	[M + H]+	OALMXEBVZQVGQD	InChI=1S/C33H43NO7/c1-32-16-14-23(36)19-21(32)6-9-24-25-10-11-28(33(25,2)17-15-26(24)32)41-30(38)13-12-29(37)34-27(31(39)40-3)18-20-4-7-22(35)8-5-20/h4-5,7-8,19,24-28,35H,6,9-18H2,1-3H3,(H,34,37)	(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate	CC12CCC3C(C1CCC2OC(=O)CCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)OC)CCC5=CC(=O)CCC35C	5.3454175	4309454;16402956;44663838;95372174;95372175;99570783;99570784;124901358;124901359;124901360;124901361	COCONUT:(CNP0278022);PubChem:(4309454 16402956 44663838 95372174 95372175 99570783 99570784 124901358 124901359 124901360 124901361);SuperNatural:(SN00109028 SN00109029);ZINC bio:(ZINC70697347 ZINC70697352)	3153922	566.31234	505.57124999999996	4616_sirius_4803	4803
-1782	1	1	1	1	0.461747028118254	-84.8529491619954	0.9999999999999999	113.53391231766423	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19152	686.7364750671386	8242_sirius_8783	8783
-1783	1	1	1	1	0.4617419391225185	-142.73015804986645	0.9999999999999999	39.81871489809171	C13H15NO3	[M + H]+	FOGBIRCZQUTTLY	InChI=1S/C13H15NO3/c15-10-2-1-9-14-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,10,16H,1-2,9H2,(H,14,17)	null	C1=CC(=CC=C1C=CC(=O)NCCCC=O)O	1.10000002	131839453	HMDB:(139876);PubChem:(131839453);KEGG Mine	8589934602	234.11288	444.635	3842_sirius_3967	3967
-1784	1	1	1	1	0.4617003156173722	-113.98673018219566	0.9999999999999999	46.15633373141961	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11268	339.860966796875	2612_sirius_2691	2691
-1785	1	1	1	1	0.4616162876213278	-354.7538618968743	0.9999999999999999	85.06016486750718	C28H37NO3	[M + H]+	LUFOQBNRKIKXAQ	InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3	Ethyl 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	8.30000019	2753470;5705757	COCONUT:(CNP0022962);PubChem:(2753470 5705757);SuperNatural:(SN00136984);ZINC bio:(ZINC68569038)	3153922	436.28544	799.9962499999999	9949_sirius_10656	10656
-1786	1	1	3	3	0.4615013720179491	-9.652040923014534	0.9999999999999999	101.99194502831233	C20H26O6	[M - H4O2 + H]+	PUETUDUXMCLALY	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3	ACMC-20fagw	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	2.5	65373;586372;6336781;11552274;11646293;13391412;71752174;71752175;102217105;131699063;132472223	HMDB:(13692);SuperNatural:(SN00020915 SN00020916 SN00002700);ZINC bio:(ZINC02020114 ZINC14694365 ZINC14694366);additional;MeSH:(65373);Plantcyc:(CPD-8909 CPD-8910);PubMed;NORMAN:(NS00028683);COCONUT:(CNP0275039 CNP0283362);KNApSAcK:(604);Natural Products:(UNPD154569 UNPD24219 UNPD160285);PubChem:(65373 586372 6336781 11552274 11646293 13391412 71752174 71752175 102217105 131699063 132472223);CHEBI:(67247 65004);PubChem class - bio and metabolites;KEGG:(C18167 C20456);Training Set;PubChem class - drug;Biocyc:(CPD-8909 CPD-8910)	54454654	327.15992	370.75093749999996	3009_sirius_3097	3097
-1787	1	1	1	1	0.4614557310896849	-220.88346101355532	0.9984924623115577	52.759565074402566	C21H23NO10	[M + H]+	JWHNJSJMGCHZAZ	InChI=1S/C21H23NO10/c1-30-20(29)12-8-10(24)6-7-13(12)22-19(28)11-4-2-3-5-14(11)31-21-18(27)17(26)16(25)15(9-23)32-21/h2-8,15-18,21,23-27H,9H2,1H3,(H,22,28)	methyl 5-hydroxy-2-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate	COC(=O)C1=C(C=CC(=C1)O)NC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O	0.600000024	21580548	COCONUT:(CNP0030258);Natural Products:(UNPD35933);PubChem:(21580548);SuperNatural:(SN00369630)	3178498	450.14044	218.8858837890625	1012_sirius_1041	1041
-1788	1	1	1	1	0.46137803166283314	-64.94874536918034	0.9999999999999999	55.370017679111726	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19961	741.163125	9233_sirius_9868	9868
-1789	1	2	2	12	0.46127940340019374	-266.62185244679193	0.06984924623115579	30.566723242712676	C23H44N8O11	[M - H2O + H]+	AHHBHDOBNNJFAK	InChI=1S/C23H44N8O11/c1-14(33)19(22(37)31(42)12-4-7-17(26)23(38)39)28-21(36)16(25)6-3-11-30(41)18(34)8-9-27-20(35)15(24)5-2-10-29(40)13-32/h13-17,19,33,40-42H,2-12,24-26H2,1H3,(H,27,35)(H,28,36)(H,38,39)	null	CC(C(C(=O)N(CCCC(C(=O)O)N)O)NC(=O)C(CCCN(C(=O)CCNC(=O)C(CCCN(C=O)O)N)O)N)O	-7.5999999	101353260;139583168	COCONUT:(CNP0333239);Natural Products:(UNPD98896);PubChem:(101353260 139583168);SuperNatural:(SN00338049)	3178498	591.30744	513.6171875	4752_sirius_4947	4947
-1790	1	3	1	1	0.4612583158152165	-259.70840586313386	0.22964824120603014	38.72833453600431	C14H22N2O3	[M + Na]+	DDSIZVYRTNDIJL	InChI=1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)	null	COC1=C(C=CC(=C1)CCC(=O)NCCCCN)O	1.16967297	131839443	HMDB:(139570);PubChem:(131839443);KEGG Mine;PubChem class - bio and metabolites	8606711818	289.15257	625.017333984375	6931_sirius_7328	7328
-1791	1	1	1	1	0.4612216487698977	-276.8077862003446	0.9999999999999999	104.28486885102568	C21H27NO5	[M + H]+	CVAPQIIHMCZOBK	InChI=1S/C21H27NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,22,23)	3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide	COC1=C(C=C(C=C1)CCC(=O)NCCC2=CC(=C(C=C2)OC)OC)OC	3.29999995	3549763	HMDB:(135465);PubChem class - safety and toxic;PubChem:(3549763);PubChem class - bio and metabolites	83886090	374.19703	495.0775	4490_sirius_4660	4660
-1792	1	1	1	1	0.4612072495674914	-66.02454110252252	0.9999999999999999	148.89094411538673	C13H14O3	[M + H]+	DHCNDDIKPFLNAO	InChI=1S/C13H14O3/c1-4-15-10-5-6-11-8(2)9(3)13(14)16-12(11)7-10/h5-7H,4H2,1-3H3	7-ethoxy-3,4-dimethylchromen-2-one	CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C	2.5	882693	COCONUT:(CNP0208253);Natural Products:(UNPD149816);PubChem:(882693);SuperNatural:(SN00306870);ZINC bio:(ZINC00453822)	3186690	219.10195	647.5725	7426_sirius_7875	7875
-1793	1	1	1	1	0.46087768119608474	-74.41817608278247	0.9999999999999999	175.70088360062132	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18077	633.7324037361145	7125_sirius_7541	7541
-1794	1	1	1	1	0.46084311841190834	-188.02380657714775	0.9999999999999999	52.92822839323767	C23H27NO3	[M + Na]+	NCYHUVAPYMVPKC	InChI=1S/C23H27NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3	Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate	CCOC(=O)C1(CCN(CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3	4.30010033	43481	PubChem:(43481);NORMAN:(NS00031304)	262146	388.18897	773.7740625	9657_sirius_10327	10327
-1795	1	1	1	1	0.460755093367131	-212.69709486348034	0.9999999999999999	42.05394381091544	C18H28N2O3	[M + H]+	RMCOVVOYWJIODN	InChI=1S/C18H28N2O3/c1-2-3-13-23-17-8-5-4-7-16(17)18(21)19-9-6-10-20-11-14-22-15-12-20/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,19,21)	o-Butoxy-N-(3-morpholinopropyl)benzamide	CCCCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2	2.46005893	54085	PubChem:(54085);PubChem class - safety and toxic	67108866	321.21768	580.0454919277504	6009_sirius_6327	6327
-1796	1	1	1	1	0.4605559829674849	-31.87396895061715	0.9999999999999999	100.16676077658919	C20H27NO3	[M + H]+	KXYVTCVLCVPQKR	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)	Pipercallpsine	CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.0999999	5372201	COCONUT:(CNP0283579);KNApSAcK:(40022);Natural Products:(UNPD119170);PubChem:(5372201);SuperNatural:(SN00241192);CHEBI:(69685);PubMed	3178610	330.20688	745.7075390625	9295_sirius_9934	9934
-1797	1	1	1	1	0.46022904779079377	-225.35196533860736	0.9984924623115577	43.55495637579255	C16H17NO6	[M + H]+	JPUUOWQPTZNERI	InChI=1S/C16H17NO6/c18-8-11(5-9-1-3-12(19)14(21)6-9)17-16(23)10-2-4-13(20)15(22)7-10/h1-4,6-7,11,18-22H,5,8H2,(H,17,23)	null	C1=CC(=C(C=C1CC(CO)NC(=O)C2=CC(=C(C=C2)O)O)O)O	1.10000002	72547179	COCONUT:(CNP0201850);Natural Products:(UNPD219315);PubChem:(72547179)	2129922	320.11369	228.14125	1101_sirius_1131	1131
-1798	1	1	1	1	0.4601055824879297	-154.87234575201754	0.9999999999999999	82.13636243994583	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.1235	424.9339796924591	3562_sirius_3677	3677
-1799	1	2	1	1	0.46005945845244883	-9.62036438695934	0.9999999999999999	73.44318650963663	C20H30O13	[M + H3N + H]+	CKGKQISENBKOCA	InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3	(2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol	COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-2.0999999	6326215;10552637;13922633;23304718;23928091	HMDB:(38714);SuperNatural:(SN00143458 SN00028395);ZINC bio:(ZINC31155075);additional;MeSH:(10552637);PubMed;COCONUT:(CNP0111688);KNApSAcK:(30605);Natural Products:(UNPD31256);PubChem:(6326215 10552637 13922633 23304718 23928091);CHEBI:(68963);PubChem class - bio and metabolites;Training Set	20504702	496.20322	237.29337890624998	1205_sirius_1236	1236
-1800	1	1	1	1	0.4600370156154353	-51.1970524588509	0.9999999999999999	81.8446961911064	C23H41NO	[M + H]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	348.32653	1033.4997601201112	13055_sirius_14080	14080
-1801	1	1	1	1	0.4600190708299658	-23.781509669764674	0.9999999999999999	100.34456674625349	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.311	1012.1897503198682	12862_sirius_13875	13875
-1802	1	1	3	3	0.46000194495573027	-31.831167393269922	0.9999999999999999	123.98080897048078	C21H26O6	[M - H4O2 + H]+	NRCFNUXLFQWEKJ	InChI=1S/C21H26O6/c1-24-18-5-3-14(9-20(18)25-2)7-16(11-22)17(12-23)8-15-4-6-19-21(10-15)27-13-26-19/h3-6,9-10,16-17,22-23H,7-8,11-13H2,1-2H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO)OC	3.0	101618925	COCONUT:(CNP0249054);Natural Products:(UNPD123935);PubChem:(101618925);SuperNatural:(SN00270030)	3178498	339.15931	512.8036223109066	4712_sirius_4905	4905
-1803	1	1	1	1	0.45947828823778936	-35.70639931284099	0.9999999999999999	48.12909300433063	C16H35NO2	[M + H]+	NKFNBVMJTSYZDV	InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3	Lauryldiethanolamine	CCCCCCCCCCCCN(CCO)CCO	4.5	352309;21224599	NORMAN:(NS00047598);PubChem class - safety and toxic;Training Set;PubChem:(352309 21224599);PubMed	67387458	274.27447	581.5456188577492	6063_sirius_6390	6390
-1804	1	1	1	1	0.4594242149391099	-290.0202558618886	0.9999999999999999	65.31739244124795	C34H40N2O6	[M + H]+	RUHWSOMSOZCJEE	InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	5.5	11330591;102293745	COCONUT:(CNP0285577);Natural Products:(UNPD170435);PubChem:(11330591 102293745);SuperNatural:(SN00371298)	3178498	573.29606	701.0609374999999	8464_sirius_9023	9023
-1805	1	1	1	1	0.45919687158961525	-67.08680311899843	0.9999999999999999	113.5221769297967	C22H39NO2	[M + H]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	350.30542	890.22125	11104_sirius_11890	11890
-1806	1	1	1	1	0.45894681665799314	-306.60275973075125	0.9999999999999999	21.34414495402799	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.23412	568.7413024902344	5778_sirius_6069	6069
-1807	1	1	1	1	0.4587263212124921	-151.0791764931632	0.9999999999999999	148.5401177263307	C17H21NO3	[M + H]+	QHWOFMXDKFORMO	InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2	Piperanine	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	3.0999999	276753;5320618;92856598	HMDB:(33874);SuperNatural:(SN00002545);ZINC bio:(ZINC01714287);additional;PubMed;COCONUT:(CNP0245662);Natural Products:(UNPD222368 UNPD112606);PubChem:(276753 5320618 92856598);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677548106	288.15991	479.61529296875	4256_sirius_4411	4411
-1808	1	1	1	1	0.45843829951567305	-96.8579224906001	0.9999999999999999	116.25357234607952	C20H41NO4	[M + H]+	SZUJJDLBXJCDNT	InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)	C2 Phytoceramide	CCCCCCCCCCCCCCC(C(C(CO)NC(=O)C)O)O	4.9000001	5046513;9798946;10451108;98470094	MeSH:(9798946);PubChem:(5046513 9798946 10451108 98470094);PubMed	70	360.31091	362.28375	2917_sirius_3002	3002
-1809	1	1	1	1	0.4582949306820525	-345.4479524839104	0.9999999999999999	81.87275116478114	C25H33NO4	[M + H]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	412.24935	747.3525	9321_sirius_9963	9963
-1810	1	1	1	1	0.4582925586924789	-240.87430623815493	0.9999999999999999	92.03256346330741	C18H25NO4	[M + H]+	GEEPNTZOILYESY	InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3	Oprea1_061369	COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC	1.89999998	802312	COCONUT:(CNP0394184);PubChem:(802312);SuperNatural:(SN00044807);PubMed;ZINC bio:(ZINC00309925)	3153986	320.18638	549.8787500000001	5457_sirius_5712	5712
-1811	1	1	1	1	0.45827073995483597	-15.55967742649779	0.9999999999999999	60.008038036906584	C11H20N2O5	[M + H]+	MYFMARDICOWMQP	InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)	gamma-Glu-leu	CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	-2.4000001	151023;4524287;7009565;88491002;89124213;89124215;92223192;92223193;139584172	HMDB:(11171);SuperNatural:(SN00298523 SN00360047);ZINC bio:(ZINC02384788 ZINC04545920 ZINC04545921 ZINC04545922);additional;MeSH:(151023);PubMed;COCONUT:(CNP0259843);Natural Products:(UNPD189228 UNPD80161);PubChem:(151023 4524287 7009565 88491002 89124213 89124215 92223192 92223193 139584172);CHEBI:(133038 68433);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-20391)	20506734	261.14488	212.171142578125	940_sirius_966	966
-1812	1	2	1	9	0.458210323679303	-337.35399320783887	0.14924623115577892	44.715501565887024	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.23367	496.475	4508_sirius_4678	4678
-1813	1	1	1	1	0.4581049252367655	-66.87548125347817	0.9999999999999999	88.00037678624949	C23H41NO	[M + H]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	348.3261	1018.994375	12928_sirius_13944	13944
-1814	1	1	1	1	0.45789799145898546	-82.14326321108958	0.9999999999999999	126.67864102002676	C19H25NO3	[M + H]+	LTXRLUQBZWBCGH	InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3	Belladine	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC	3.5999999	441586	COCONUT:(CNP0331845);KNApSAcK:(1562);Natural Products:(UNPD96917);PubChem:(441586);SuperNatural:(SN00270370);CHEBI:(3005);KEGG:(C08518);PubMed	3178866	316.19106	309.6	2201_sirius_2258	2258
-1815	1	1	1	1	0.4578161467990371	-124.91143343596526	0.9999999999999999	63.786494746493595	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28079	697.9869714355468	8424_sirius_8982	8982
-1816	1	1	1	1	0.4573733443514	-60.49528851734042	0.9999999999999999	161.8435356736753	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26378	928.6510156249999	11712_sirius_12568	12568
-1817	1	1	1	1	0.4571512968573676	-89.23963717734433	0.9999999999999999	131.1371368671325	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23275	821.0923811274768	10202_sirius_10930	10930
-1818	1	1	1	1	0.4571053117616639	-249.18131408048959	0.9979899497487437	31.46990251060025	C24H37NO6	[M + H]+	OEGHCUCVAPIZHD	InChI=1S/C24H37NO6/c1-23-10-9-21(28)24(2,14-26)20(23)8-6-17(27)16(23)12-22(29)25-13-15-5-7-18(30-3)19(11-15)31-4/h5,7,11,16-17,20-21,26-28H,6,8-10,12-14H2,1-4H3,(H,25,29)	2-[2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide	CC12CCC(C(C1CCC(C2CC(=O)NCC3=CC(=C(C=C3)OC)OC)O)(C)CO)O	2.29999995	3821031;11885037;11885038;44716987	COCONUT:(CNP0067491);PubChem:(3821031 11885037 11885038 44716987);SuperNatural:(SN00009095 SN00009094);ZINC bio:(ZINC04236983 ZINC04236984)	3153922	436.26908	541.941875	5293_sirius_5529	5529
-1819	1	1	2	2	0.4569576798452876	-64.00753860302791	0.9999999999999999	79.96799334507301	C11H20O5	[M + H]+	MFSMRLNNRGLWQD	InChI=1S/C11H20O5/c1-2-3-4-5-6-8(11(15)16)9(12)7-10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)	null	CCCCCCC(C(CC(=O)O)O)C(=O)O	1.70000005	57509503	COCONUT:(CNP0221610);PubChem:(57509503);SuperNatural:(SN00042092 SN00042091 SN00042090 SN00042093);ZINC bio:(ZINC72320535 ZINC72320536 ZINC72320537 ZINC72320538);additional;Training Set	3694594	233.13864	272.33375	1638_sirius_1680	1680
-1820	1	1	1	1	0.4569545092410869	-4.184877587213399	0.9999999999999999	40.265569372394054	C21H20O12	[M + H]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	465.10322	305.00700394184673	2136_sirius_2193	2193
-1821	1	1	1	1	0.45685456330893237	-82.35693889139039	0.9999999999999999	44.60627951342666	C22H35NO	[M + Na]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	352.26104	906.1429882812499	11312_sirius_12123	12123
-1822	1	1	1	1	0.456798651907434	-16.628822729003712	0.9999999999999999	237.29975724777978	C15H20O4	[M - H2O + H]+	JLIDBLDQVAYHNE	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)	Abscisate	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	1.60000002	30583;636693;643732;287291;443061;5702609;5771635;7251167;7251168;5280896;5375199;5375200;6604618;10588337;6925664;6951345;12305886;10890808;10107033;11054574;10264972;11973402;11973680;21639410;24798705;46779839;57370118;72210850;87059898;92354783;92441095;102303458;100970106;100970107;100970108;100970109;100999014;100999015;123695291;123740528;134688352;131954763;135905253;139031572;139031571	HMDB:(35140 36093);SuperNatural:(SN00294588 SN00157309 SN00001027 SN00276097 SN00378846 SN00001497);ZINC bio:(ZINC00105181 ZINC00404472 ZINC04492869 ZINC04492870 ZINC09214233 ZINC13703988);additional;MeSH:(287291 643732 5280896 5375199 5375200 5702609 131954763);Plantcyc:(CPD-693 CPD-7731);PubMed;NORMAN:(NS00014679);COCONUT:(CNP0077001 CNP0348313);KNApSAcK:(134);Natural Products:(UNPD53445 UNPD103709 UNPD98606);PubChem:(30583 636693 643732 287291 443061 5702609 5771635 7251167 7251168 5280896 5375199 5375200 6604618 10588337 6925664 6951345 12305886 10890808 10107033 11054574 10264972 11973402 11973680 21639410 24798705 46779839 57370118 72210850 87059898 92354783 92441095 102303458 100970106 100970107 100970108 100970109 100999014 100999015 123695291 123740528 134688352 131954763 135905253 139031572 139031571);CHEBI:(62432 2365 37569 93815 62429 28937 62433 22152 62426 62421 62071 18657 62431 18743);PubChem class - bio and metabolites;KEGG:(C11060 C06082);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7731 CPD-693)	121563518	247.13321	414.28676566143355	3478_sirius_3593	3593
-1823	1	1	1	1	0.45679031765343564	-198.06870351315322	0.9999999999999999	110.65263542094343	C17H30N2O2	[M + H]+	TXQRHCGEVZOPQC	InChI=1S/C17H30N2O2/c20-17(18-11-13-21-14-12-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16H,1-14H2	N,N-Dicyclohexylmorpholine-4-carboxamide	C1CCC(CC1)N(C2CCCCC2)C(=O)N3CCOCC3	3.0	3019993	PubChem:(3019993);NORMAN:(NS00038573)	262146	295.23835	726.1612500000001	9016_sirius_9631	9631
-1824	1	4	1	4	0.45659249923590667	-195.3940315907972	0.028643216080402014	46.54203117148153	C19H15N3O4	[M + K]+	ILJAABCGIIKWLE	InChI=1S/C19H15N3O4/c23-18(14-4-2-8-20-10-14)25-12-16-6-1-7-17(22-16)13-26-19(24)15-5-3-9-21-11-15/h1-11H,12-13H2	2,6-Pyridine dimethanol dinicotinoate	C1=CC(=NC(=C1)COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3	1.5	167004	PubChem:(167004);MeSH:(167004)	6	388.0693	617.6384375	6775_sirius_7162	7162
-1825	1	1	1	1	0.45613452512018793	-54.45726026094765	0.9999999999999999	151.79447356441872	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.2642	704.6856250000001	8580_sirius_9152	9152
-1826	1	1	1	1	0.45582030116601713	-158.26664345094872	0.9994974874371858	36.650874327276625	C20H21NO5	[M + H]+	KNSUGJPUWURPHN	InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3	2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile	COC1=C(C=C(C=C1)C(CC(=O)C2=CC(=C(C=C2)OC)OC)C#N)OC	2.79999995	1550037;1779072;293621	COCONUT:(CNP0363792);PubChem:(1550037 1779072 293621);ZINC bio:(ZINC01615074 ZINC02124355)	2105346	356.1499	233.52858281850814	1157_sirius_1188	1188
-1827	1	1	1	1	0.45577738419148683	-136.34489253805754	0.9999999999999999	57.70335824558393	C14H17NO4	[M + H]+	IEYNXHCBGBVCPE	InChI=1S/C14H17NO4/c1-11(16)12-2-4-13(5-3-12)19-10-14(17)15-6-8-18-9-7-15/h2-5H,6-10H2,1H3	1-(2-Acetylphenoxy)acetylmorpholine	CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCOCC2	0.799673557	34762	PubChem:(34762);PubChem class - safety and toxic	67108866	264.12315	439.735	3753_sirius_3873	3873
-1828	1	1	1	1	0.45545681087802486	-45.691608017190525	0.9999999999999999	43.91985226390245	C22H28O5	[M + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	373.20142	749.705625	9378_sirius_10029	10029
-1829	1	1	1	1	0.4553588857547226	-313.3304602784465	0.9999999999999999	67.24844322699676	C26H38N2O3	[M + H]+	RFRFUCJJSRXPEE	InChI=1S/C26H38N2O3/c1-3-5-7-9-11-21-30-25-17-13-23(14-18-25)27-28(29)24-15-19-26(20-16-24)31-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3	p-Diheptyloxyazoxybenzene	CCCCCCCOC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OCCCCCCC)[O-]	8.80000019	75832	PubChem:(75832);NORMAN:(NS00028092 NS00048057)	262146	427.29637	822.3301367187499	10218_sirius_10950	10950
-1830	1	1	1	1	0.4552378375621701	-59.40875390746282	0.9999999999999999	92.04871487895277	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18897	632.6807731437683	7098_sirius_7511	7511
-1831	1	1	1	1	0.45519086124122543	-48.961359082372304	0.9999999999999999	153.58781527316253	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.0813	335.3879296875	2540_sirius_2617	2617
-1832	1	1	1	1	0.4547942573757335	-146.28045094247474	0.9999999999999999	54.79229483496435	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12345	588.3405078124999	6231_sirius_6569	6569
-1833	1	1	1	1	0.4545008054682991	-62.11079119579401	0.9999999999999999	77.89595716064623	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09692	354.5	2802_sirius_2885	2885
-1834	1	1	1	1	0.4543640562258428	-44.10065851371249	0.9999999999999999	203.4040664244428	C40H56O5	[M - H2O + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	599.41052	928.1770996093751	11700_sirius_12553	12553
-1835	1	1	1	1	0.4542844720677502	-92.82279750890149	0.9999999999999999	145.2954617663192	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08127	463.865	4056_sirius_4197	4197
-1836	1	1	1	1	0.45404270656899687	-40.06607437462656	0.9999999999999999	74.11129936970895	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.31114	999.807341003418	12745_sirius_13743	13743
-1837	1	1	1	1	0.4538575663786027	-70.4485420301609	0.9999999999999999	165.5992846211708	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31062	950.4443168112496	12010_sirius_12899	12899
-1838	1	1	2	2	0.453748777183181	-139.04901151996947	0.9999999999999999	82.01043286597795	C22H32O10	[M + H]+	ZPCBYJQZZRLGIS	InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3	null	CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O	-1.20000005	46830375	COCONUT:(CNP0208593);Natural Products:(UNPD129819);PubChem:(46830375)	2129922	457.20753	385.33097995758055	3160_sirius_3252	3252
-1839	1	1	1	1	0.4535900875539825	-177.37703542558245	0.9999999999999999	148.07120952433613	C21H35NO	[M + H]+	HGYPPGZPVQBDIS	InChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)	null	CCCC=CCC=CCCCC=CC=CC(=O)NCC(C)CC	6.4000001	118707907;129834554	COCONUT:(CNP0079035);PubChem:(118707907 129834554);PubMed	2097218	318.27968	953.0203137361327	12091_sirius_12988	12988
-1840	1	1	1	1	0.45349273743322743	-94.313660323265	0.9999999999999999	168.64426219596666	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08143	402.678154296875	3358_sirius_3469	3469
-1841	1	1	1	1	0.4534538623300806	-8.867620671403143	0.9999999999999999	105.61315958323846	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19653	630.70125	7063_sirius_7472	7472
-1842	1	1	2	2	0.45338465699161123	-262.47565602239985	0.9999999999999999	98.01235856400808	C21H27NO5	[M - H2O + H]+	CVAPQIIHMCZOBK	InChI=1S/C21H27NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,22,23)	3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide	COC1=C(C=C(C=C1)CCC(=O)NCCC2=CC(=C(C=C2)OC)OC)OC	3.29999995	3549763	HMDB:(135465);PubChem class - safety and toxic;PubChem:(3549763);PubChem class - bio and metabolites	83886090	356.18609	720.115	8906_sirius_9506	9506
-1843	1	1	1	1	0.45335870309522763	-71.15803683271506	0.9999999999999999	103.19591233713103	C18H23NO3	[M + H]+	UUHCCOYKUNWUQJ	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2	null	C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.5	10957591;131752414	COCONUT:(CNP0160924);HMDB:(38648);Natural Products:(UNPD171536);PubChem:(10957591 131752414);SuperNatural:(SN00039122);ZINC bio:(ZINC49181184);PubChem class - bio and metabolites	19963914	302.17571	530.166240234375	5080_sirius_5299	5299
-1844	1	1	1	1	0.45290435573626736	-81.5095969652493	0.9999999999999999	68.84714147094962	C24H22O14	[M + H]+	RNDGJCZQVKFBPI	InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)	Luteolin 7-O-(6''''-malonylglucoside)	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O	0.200000003	5858132;5281669;44258060	COCONUT:(CNP0415460);KNApSAcK:(1067);Natural Products:(UNPD88842 UNPD68616);PubChem:(5858132 5281669 44258060);SuperNatural:(SN00232702 SN00337234);CHEBI:(6579);KEGG:(C10103)	3178802	535.10856	302.1193359375	2082_sirius_2139	2139
-1845	1	1	1	1	0.4528767768894941	-60.67692857313275	0.9999999999999999	70.03062537916851	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.28994	907.71203125	11335_sirius_12146	12146
-1846	1	1	1	1	0.4528678183189622	-52.89057865591372	0.9999999999999999	206.40450045557085	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08106	670.2125000000001	7832_sirius_8314	8314
-1847	1	1	1	1	0.4525305320918168	-310.13097281121696	0.9999999999999999	77.47594924040635	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.29148	795.8291137695312	9914_sirius_10615	10615
-1848	1	1	1	1	0.45243668104517704	-21.536191801292855	0.9999999999999999	100.07894354433795	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29539	901.9662500000001	11269_sirius_12076	12076
-1849	1	1	1	1	0.4523339038810863	-159.531123085074	0.9999999999999999	97.7560545565331	C13H15NO6	[M + H]+	HWXFTWCFFAXRMQ	InChI=1S/C13H15NO6/c15-11(16)7-14(8-12(17)18)10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)(H,19,20)	L-Phenylalanine, N,N-bis(carboxymethyl)-	C1=CC=C(C=C1)CC(C(=O)O)N(CC(=O)O)CC(=O)O	-1.20000005	4358275;22955903;102217780	MeSH:(22955903);PubChem:(4358275 22955903 102217780);PubMed	70	282.0978	75.13932561141743	437_sirius_447	447
-1850	1	1	1	2	0.45227710034265556	-36.18690322775634	0.9045226130653268	28.38067699081361	C17H23N3O3	[M + H]+	BVRPESWOSNFUCJ	InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)	isoleucyltryptophan	CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N	1.58617413	7019084;7019085;9797038;14409365;70078453;101109632;129367328;129367330;129367331	HMDB:(28918);PubChem:(7019084 7019085 9797038 14409365 70078453 101109632 129367328 129367330 129367331);CHEBI:(74080);additional;Training Set;PubMed	540778	318.18202	274.085	1656_sirius_1698	1698
-1851	1	4	1	4	0.45212457446312987	-128.6775755391884	0.5904522613065326	64.94235209144904	C14H11N3O3	[M + H3N + H]+	RDXAIDFQEYRCFE	InChI=1S/C14H11N3O3/c1-20-9-4-2-8(3-5-9)10-6-7-15-12-11(10)13(18)17-14(19)16-12/h2-7H,1H3,(H2,15,16,17,18,19)	5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione	COC1=CC=C(C=C1)C2=C3C(=NC=C2)NC(=O)NC3=O	1.29999995	16408993	COCONUT:(CNP0393441);PubChem:(16408993);ZINC bio:(ZINC08764880)	2105346	287.11445	245.6886088180542	1277_sirius_1311	1311
-1852	1	1	1	1	0.45203740174430757	-319.5985960175323	0.9984924623115576	47.05867903313729	C26H27NO9	[M + H]+	YDIDEFKKRKJYEO	InChI=1S/C26H27NO9/c1-9(28)11-6-13-19(16(7-11)36-17-8-14(27)22(30)10(2)35-17)26(34)21-20(24(13)32)23(31)12-4-3-5-15(29)18(12)25(21)33/h3-6,9-10,14,16-17,22,28-30,32,34H,7-8,27H2,1-2H3	null	CC1C(C(CC(O1)OC2CC(=CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)C(C)O)N)O	1.20046031	10028821	PubChem:(10028821);COCONUT:(CNP0339769)	2097154	498.17655	592.5434375	6287_sirius_6630	6630
-1853	1	1	1	1	0.4519461432312283	-65.11282722063625	0.9999999999999999	28.092131204199674	C22H28O8	[M + Na]+	MLHGSNPMCPSCLY	InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3	null	COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)CC=C	2.70000005	46834546	COCONUT:(CNP0419292);Natural Products:(UNPD146950);PubChem:(46834546);SuperNatural:(SN00231114);PubMed	3178562	443.16862	520.766875	4893_sirius_5098	5098
-1854	1	1	1	1	0.45183222292081315	-104.63688803552789	0.9999999999999999	96.02535411039263	C19H16O3	[M + H]+	PALMCMYYFAHUGA	InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H	1,4,6-Heptatrien-3-one, 1,7-bis(4-hydroxyphenyl)-	C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)O)O	4.0	10447050;71346280;131752971	COCONUT:(CNP0212240);HMDB:(40889);Natural Products:(UNPD114892 UNPD213938);PubChem:(10447050 71346280 131752971);SuperNatural:(SN00158306);CHEBI:(65502);PubChem class - bio and metabolites;MeSH:(10447050);PubMed	19955822	293.11745	552.5326956176757	5537_sirius_5804	5804
-1855	1	1	1	1	0.4515770053712531	-152.37839349322468	0.9999999999999999	73.15990676251586	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.14982	456.20321952819825	3982_sirius_4117	4117
-1856	1	1	1	1	0.4514127720637568	-22.310971833311953	0.9999999999999999	66.17873770249452	C10H12O5	[M + H]+	ZMXJAEGJWHJMGX	InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3	bmse010225	COC1=CC(=CC(=C1O)OC)C(=O)OC	1.28116345	70164;131866592	SuperNatural:(SN00397054);ZINC bio:(ZINC00394334);MeSH:(70164);PubMed;NORMAN:(NS00004670);COCONUT:(CNP0188664);KNApSAcK:(32014);Natural Products:(UNPD124783);PubChem:(70164 131866592);YMDB Mine;CHEBI:(45820);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	43037024374	213.0762	315.77374999999995	2286_sirius_2352	2352
-1857	1	2	2	2	0.4514117923166367	-308.6308317499403	0.9999999999999999	42.17968340906162	C34H40N2O7	[M + H]+	GCZMAMNLUPNIJZ	InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3	null	CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4	3.4000001	14707484	COCONUT:(CNP0144835);Natural Products:(UNPD186684);PubChem:(14707484);SuperNatural:(SN00313917)	3178498	589.29201	733.28	9132_sirius_9757	9757
-1858	1	2	1	4	0.4514022979539549	-293.8481200263323	0.014572864321608044	7.22454120599398	C31H30N4O5	[M + H]+	GGXIYPDVQYNSEL	InChI=1S/C31H30N4O5/c36-28(19-33-31(39)40-21-23-11-5-2-6-12-23)32-20-29(37)35-27(17-22-9-3-1-4-10-22)30(38)34-26-16-15-24-13-7-8-14-25(24)18-26/h1-16,18,27H,17,19-21H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)	null	C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4	4.30000019	95566021	PubChem:(95566021);PubChem class - safety and toxic	67108866	539.22891	289.9575	1882_sirius_1931	1931
-1859	1	1	1	1	0.4512739307261046	-314.09135419094207	0.9999999999999999	40.19289847931944	C24H37NO3	[M + H]+	DMQDYOURJHSXEI	InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3	4-(Dihexylamino)-2-butynyl 2-methoxybenzoate	CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=CC=C1OC	6.5	3076210	PubChem:(3076210);PubChem class - safety and toxic	67108866	388.28532	773.9653125	9663_sirius_10333	10333
-1860	1	1	1	1	0.4511986929819751	-300.38589552870894	0.9999999999999999	39.56607464280544	C25H39NO3	[M + H]+	OIDVFUQQVKYQTG	InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h7-8,14-16,18-19,23H,2-6,9-13,17,20-21H2,1H3,(H,26,27)(H,28,29)	null	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5	89825075;137955116	COCONUT:(CNP0168970);Training Set;PubChem:(89825075 137955116);additional	2637826	402.3005	949.2697875976562	12009_sirius_12898	12898
-1861	1	1	1	1	0.4508473515796603	-143.67631675418306	0.9999999999999999	47.60376913411146	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11274	511.6114636230469	4697_sirius_4888	4888
-1862	1	1	1	1	0.4508447281728745	-119.59783617159526	0.9994974874371858	46.31123803334036	C24H28O8	[M + H]+	UDMGAFIGOTWFTR	InChI=1S/C24H28O8/c1-26-16-7-12(8-17(27-2)22(16)29-4)19-14-10-32-11-15(14)21(25)13-9-18(28-3)23(30-5)24(31-6)20(13)19/h7-9,14-15,19H,10-11H2,1-6H3	aglacin D	COC1=CC(=CC(=C1OC)OC)C2C3COCC3C(=O)C4=CC(=C(C(=C24)OC)OC)OC	2.9000001	10343414	COCONUT:(CNP0329600);KNApSAcK:(45619);Natural Products:(UNPD93769);PubChem:(10343414);SuperNatural:(SN00400953);PubMed	3178578	445.18622	948.4071875	11989_sirius_12877	12877
-1863	1	1	1	1	0.45075407997546435	-4.635728146207262	0.9999999999999999	7021.758461890489	C23H44NO7P	[M + Na]+	DBHKHNGBVGWQJE	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)	Lysophosphatidylethanolamine(18:2/0:0)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.79999995	52925130;90657442;134726036;134726037;138141392;139291819	COCONUT:(CNP0413388);HMDB:(11507);PubChem:(52925130 90657442 134726036 134726037 138141392 139291819);CHEBI:(83058);PubChem class - bio and metabolites;PubMed;Biocyc:(CPD-8356);Lipid:(LPE(18:2))	4313843818	500.27497	720.7257031250001	8920_sirius_9523	9523
-1864	1	1	1	1	0.4506918631681912	-126.9845935644863	0.9999999999999999	119.78562876266584	C22H41NO3	[M + H]+	NWODYZCQADERLP	InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26/h18-19H,2-17,20H2,1H3,(H,23,24)(H,25,26)	N-Octadecylmaleamic acid	CCCCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O	8.10000038	102371;6305897;13685295	NORMAN:(NS00046376);PubChem class - safety and toxic;PubChem:(102371 6305897 13685295)	67371010	368.31652	700.5689678955079	8482_sirius_9043	9043
-1865	1	1	1	1	0.4506438873709981	-228.56473679978436	0.9904522613065327	45.319023398486245	C38H40N2O10	[M + H]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	685.27612	364.3225	2937_sirius_3022	3022
-1866	1	1	1	1	0.45060709331181475	-253.90136967298415	0.9999999999999999	140.00396429418228	C23H33NO2	[M + H]+	BADPUGUHZNXNLE	InChI=1S/C23H33NO2/c1-2-3-4-5-6-8-12-20(13-9-7-10-16-23(25)26)17-21-14-11-15-22(18-21)19-24/h10-11,14-16,18,20H,2-9,12-13,17H2,1H3,(H,25,26)	null	CCCCCCCCC(CCCC=CC(=O)O)CC1=CC(=CC=C1)C#N	7.20261955	""	COCONUT:(CNP0056175 CNP0119814)	2097152	356.25868	560.24802734375	5640_sirius_5917	5917
-1867	1	1	1	1	0.45053911985105477	-51.60495124657912	0.9999999999999999	136.6513788013865	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09696	337.8365625	2582_sirius_2660	2660
-1868	1	1	1	1	0.45040776699188684	-100.92363445239334	0.9999999999999999	124.01629366187645	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27986	899.8091137695312	11223_sirius_12019	12019
-1869	1	1	1	1	0.4502958964147434	-240.88149014650438	0.9999999999999999	99.5325852022004	C18H23NO5	[M + H]+	XEEPVFFWNATEGX	InChI=1S/C18H23NO5/c1-19-8-17(21)18(4-3-12(22-2)6-16(18)19)13-7-15-14(23-10-24-15)5-11(13)9-20/h3-5,7,12,16-17,20-21H,6,8-10H2,1-2H3	Criwellinediol	CN1CC(C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CO)OCO4)O	0.800000012	551159;12443293;23259457	COCONUT:(CNP0186424);KNApSAcK:(29079);Natural Products:(UNPD45033);PubChem:(551159 12443293 23259457);SuperNatural:(SN00312321)	3178514	334.16553	416.28499999999997	3490_sirius_3605	3605
-1870	1	1	1	1	0.4502762580558497	-147.14611472497367	0.9974874371859296	26.908423610566203	C16H24N2O3	[M + H]+	FRPALAJMOMSFOK	InChI=1S/C16H24N2O3/c1-4-6-11-17-12(3)15(19)18-14-9-7-13(8-10-14)16(20)21-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,18,19)	ethyl 4-[(N-butylalanyl)amino]benzoate	CCCCNC(C)C(=O)NC1=CC=C(C=C1)C(=O)OCC	2.5999999	56560	PubChem:(56560);PubChem class - safety and toxic	67108866	293.1866	287.26750000000004	1848_sirius_1897	1897
-1871	1	1	1	1	0.45003586829508146	-142.59141909149636	0.9999999999999999	84.82340628528523	C18H18O8	[M + H3N + H]+	WSTILCLQPLCYEH	InChI=1S/C18H18O8/c1-7-6-11(25-4)13(17(22)23)15(21)12(7)18(24)26-16-8(2)5-10(19)9(3)14(16)20/h5-6,19-21H,1-4H3,(H,22,23)	null	CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C)O	3.4000001	11046656	COCONUT:(CNP0119182);Natural Products:(UNPD22540);PubChem:(11046656);SuperNatural:(SN00352501)	3178498	380.13459	559.1065087890624	5632_sirius_5908	5908
-1872	1	1	1	1	0.45003341839091987	-135.90221896572513	0.9999999999999999	133.08005426021919	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29576	994.7150805664062	12673_sirius_13665	13665
-1873	1	1	1	1	0.4499396725089352	-89.43714194680274	0.9999999999999999	73.76309962621531	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32143	969.186953125	12320_sirius_13242	13242
-1874	1	1	1	1	0.44991187619757483	-4.224723199050698	0.9999999999999999	3107.5740695408317	C23H44NO7P	[M + H]+	DBHKHNGBVGWQJE	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)	Lysophosphatidylethanolamine(18:2/0:0)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.79999995	52925130;90657442;134726036;134726037;138141392;139291819	COCONUT:(CNP0413388);HMDB:(11507);PubChem:(52925130 90657442 134726036 134726037 138141392 139291819);CHEBI:(83058);PubChem class - bio and metabolites;PubMed;Biocyc:(CPD-8356);Lipid:(LPE(18:2))	4313843818	478.29323	720.5002270232055	8913_sirius_9515	9515
-1875	1	1	1	1	0.44989486754136193	-41.566965521628674	0.9999999999999999	174.32107595252018	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27965	883.1912488210148	11005_sirius_11784	11784
-1876	1	1	4	4	0.4496636172698318	-84.80118466375698	0.9999999999999999	177.89911339413726	C8H14N2O4S	[M - H2O + H]+	WLNHKRJWDKPSIL	InChI=1S/C8H14N2O4S/c9-6(8(13)14)1-2-7(12)10-5(3-11)4-15/h3,5-6,15H,1-2,4,9H2,(H,10,12)(H,13,14)	2-amino-5-oxo-5-[(1-oxo-3-sulfanylpropan-2-yl)amino]pentanoic acid	C(CC(=O)NC(CS)C=O)C(C(=O)O)N	-3.9000001	21197269;23727977	PubChem:(21197269 23727977);PubMed;PubChem class - bio and metabolites	16777282	217.06455	65.6931826747954	283_sirius_291	291
-1877	1	1	1	1	0.44959463415675843	-166.1163861534231	0.9999999999999999	60.065594208205596	C20H21NO3	[M + H]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	324.16017	581.6949999999999	6071_sirius_6400	6400
-1878	1	1	1	2	0.4494111232189482	-103.60965940166216	0.9999999999999999	100.38876111426306	C14H17NO8	[M + H]+	PYQSUTLVBSTCSK	InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)	null	C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O	-1.29999995	14605136;14605137;25242549;38356372;58114419;66840658;101615954	COCONUT:(CNP0270058);HMDB:(29344);KNApSAcK:(36821);Natural Products:(UNPD104106 UNPD140941 UNPD143222 UNPD158832);PubChem:(14605136 14605137 25242549 38356372 58114419 66840658 101615954);SuperNatural:(SN00321900 SN00291838 SN00286002 SN00345909);PubChem class - bio and metabolites;MeSH:(14605136);PubMed	19955806	328.10343	105.36417968153954	585_sirius_598	598
-1879	1	1	1	1	0.4493434156104389	-338.73836218552754	0.9999999999999999	50.238126192065934	C30H34N2O4	[M + H]+	WBIUGXFMHKEZKL	InChI=1S/C30H34N2O4/c1-22-10-12-26(23(2)18-22)31-14-16-32(17-15-31)29(33)13-11-25-19-27(34-3)30(28(20-25)35-4)36-21-24-8-6-5-7-9-24/h5-13,18-20H,14-17,21H2,1-4H3	null	CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OCC4=CC=CC=C4)OC)C	5.5	10390705	MeSH:(10390705);PubChem:(10390705);PubMed	70	487.25966	563.211171875	5704_sirius_5983	5983
-1880	1	1	1	1	0.4492382159785001	-48.31930563876561	0.9999999999999999	232.76183367568026	C17H22O4	[M + H]+	PQZAVXWUUFLUKB	InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3	1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide	CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C	2.0999999	615378;92466171;92466173;97045421;97045420	COCONUT:(CNP0176354);Natural Products:(UNPD4848 UNPD122320);PubChem:(615378 92466171 92466173 97045421 97045420);SuperNatural:(SN00248782);additional;Training Set	3719170	291.15976	583.5156185913086	6094_sirius_6423	6423
-1881	1	1	1	1	0.44877185402209563	-129.24977349622492	0.9999999999999999	82.59319649811951	C17H19NO4	[M + H]+	JKSXODVEENISMT	InChI=1S/C17H19NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3	null	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCC3)OCO2	2.86534357	""	COCONUT:(CNP0169251);Natural Products:(UNPD146893);SuperNatural:(SN00380841)	3178496	302.13925	559.505	5635_sirius_5911	5911
-1882	1	1	1	1	0.4487497158001591	-348.33353668335656	0.9999999999999999	48.892895378239075	C31H34N2O7	[M + H]+	VKVVSXODIFMGGD	InChI=1S/C31H34N2O7/c1-19-14-24(34)23(18-32-10-12-33(13-11-32)21-6-8-22(36-2)9-7-21)30-28(19)29(35)25(40-30)15-20-16-26(37-3)31(39-5)27(17-20)38-4/h6-9,14-17,34H,10-13,18H2,1-5H3	null	CC1=CC(=C(C2=C1C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)O2)CN4CCN(CC4)C5=CC=C(C=C5)OC)O	4.9000001	56730359;76397710;95399459	COCONUT:(CNP0060225);PubChem:(56730359 76397710 95399459);SuperNatural:(SN00155175);ZINC bio:(ZINC71389186)	3153922	547.24432	668.3225	7792_sirius_8268	8268
-1883	1	1	1	1	0.4486630063564743	-38.12411281855239	0.9999999999999999	57.25115133793705	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21805	650.7012500000001	7495_sirius_7948	7948
-1884	1	1	1	1	0.44853914817775487	-129.26089021469681	0.11306532663316583	112.27579419871974	C13H11N3O2	[M + H]+	PINCERXQILXQIT	InChI=1S/C13H11N3O2/c1-18-7-2-3-8-9-4-5-15-12(13(14)17)11(9)16-10(8)6-7/h2-6,16H,1H3,(H2,14,17)	9H-Pyrido[3,4-b]indole-1-carboxamide, 7-methoxy-	COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)N	1.5	71388550	COCONUT:(CNP0247243);Natural Products:(UNPD59519);PubChem:(71388550)	2129922	242.09263	265.8325	1531_sirius_1570	1570
-1885	1	1	3	3	0.4485357698996886	-21.844102952479943	0.9999999999999999	90.70543536603651	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31097	834.0137109375	10338_sirius_11076	11076
-1886	1	1	1	1	0.44836542536684465	-67.22295847719191	0.9999999999999999	42.008776568725715	C13H17NO	[M + H]+	KPUJAQRFIJAORQ	InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3	alpha-PPP	CC(C(=O)C1=CC=CC=C1)N2CCCC2	2.5999999	209045;92203044;92203045	NORMAN:(NS00017320);PubChem:(209045 92203044 92203045);additional;MeSH:(209045);PubChem class - safety and toxic;Training Set;PubMed	67911750	204.13844	496.33046875	4506_sirius_4676	4676
-1887	1	1	1	1	0.4482666777566612	-31.80180977395981	0.9999999999999999	192.4678136634181	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19632	634.7782495117187	7163_sirius_7584	7584
-1888	1	1	2	2	0.4477755593602582	-77.81758168490155	0.9999999999999999	111.07667945858056	C14H16O4	[M + H]+	LQQKULWAVYAOBB	InChI=1S/C14H16O4/c1-15-11-9-7-5-6-8-10(9)12(16-2)14(18-4)13(11)17-3/h5-8H,1-4H3	1,2,3,4-tetramethoxynaphthalene	COC1=C(C(=C(C2=CC=CC=C21)OC)OC)OC	3.0999999	6431117	COCONUT:(CNP0186952);Natural Products:(UNPD11766);PubChem:(6431117)	2129922	249.11206	629.84875	7041_sirius_7448	7448
-1889	1	1	1	1	0.4475635326041396	-4.888807448840443	0.9999999999999999	94.73743396611324	C27H30O14	[M + H]+	LYGPBZVKGHHTIE	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3	Ambap32426-34-9	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-0.899999976	5874704;5282151;20055288;25068592;24211988;44257669;45923826;49802542;46878536;53486256;86289610;86289611;98072941;98072942;98072945;98072947;99865620;125121083;125121084;129661210;129724121;131706646	SuperNatural:(SN00330127 SN00036289 SN00276573 SN00232769 SN00398566);ZINC bio:(ZINC04654801);additional;MeSH:(5282151 5874704 20055288 53486256 129661210 129724121);Plantcyc:(VITEXIN-2-O-B-L-RHAMNOSIDE);PubMed;NORMAN:(NS00035746);COCONUT:(CNP0110327);KNApSAcK:(6217);Natural Products:(UNPD116541 UNPD118381 UNPD65295 UNPD66859 UNPD193724);PubChem:(5874704 5282151 20055288 25068592 24211988 44257669 45923826 49802542 46878536 53486256 86289610 86289611 98072941 98072942 98072945 98072947 99865620 125121083 125121084 129661210 129724121 131706646);CHEBI:(82682 32298 78636 60013);PubChem class - bio and metabolites;KEGG:(C12628);Training Set;Biocyc:(VITEXIN-2-O-B-L-RHAMNOSIDE)	20900214	579.17108	291.2221497768353	1900_sirius_1949	1949
-1890	1	1	1	1	0.44750567104607686	-73.45173265401671	0.9999999999999999	31.103486210632393	C17H21NO5	[M + Na]+	WAGZSQGCUXDBOA	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O	1.89999998	613753	COCONUT:(CNP0303709);Natural Products:(UNPD60203);PubChem:(613753);SuperNatural:(SN00143379);additional;MeSH:(613753);Training Set;PubMed;KEGG Mine	8593653830	342.13151	516.9311347198486	4807_sirius_5008	5008
-1891	1	1	1	1	0.44739849532199905	-335.41220292969524	0.9999999999999999	26.135036676797228	C30H34N2O8	[M + Na]+	RHYDBWMLBZKJKB	InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)	4-[[1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCC(=O)O	2.29999995	16406007	COCONUT:(CNP0028366 CNP0197467);PubChem:(16406007);SuperNatural:(SN00110994);ZINC bio:(ZINC70706582)	3153922	573.22144	575.6385986328125	5933_sirius_6237	6237
-1892	1	1	1	1	0.4471196147715325	-466.6205042273059	0.9979899497487436	52.01081932187691	C25H31NO7	[M + H]+	LKDICJKKZARZLA	InChI=1S/C25H31NO7/c1-26(2,3)10-11-32-23(29)9-6-16-12-18-19(15-27)24(33-25(18)22(13-16)31-5)17-7-8-20(28)21(14-17)30-4/h6-9,12-14,19,24,27H,10-11,15H2,1-5H3/p+1	null	C[N+](C)(C)CCOC(=O)C=CC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC	2.40140271	""	Natural Products:(UNPD210424)	32768	458.21816	196.41	831_sirius_855	855
-1893	1	1	1	1	0.4470541500040018	-140.72352166562607	0.9999999999999999	117.4847186282071	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29517	954.6570905661151	12103_sirius_13001	13001
-1894	1	1	1	1	0.447027139367842	-179.70165317476125	0.9999999999999999	111.2580053036582	C11H8N2O3	[M + H]+	HMYGHKLPRIZCFM	InChI=1S/C11H8N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-6H,(H,13,16)(H,14,15)	(E)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate	C1=CC=C2C(=C1)NC(=O)C(=N2)C=CC(=O)O	0.5	2554781;2554784;2554785;4961582	PubChem:(2554781 2554784 2554785 4961582);PubChem class - bio and metabolites	16777218	217.06123	263.07381537717265	1471_sirius_1509	1509
-1895	1	1	1	1	0.4470088516214751	-168.17985456951928	0.9999999999999999	53.121837134136236	C30H42N2O4	[M + H]+	XNDMTCOUTFTPFJ	InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)28(30(34)32-18-9-5-10-19-32)27(22)23-13-15-25-26(20-23)36-21-35-25/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3	[(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5	5.80000019	11225675	COCONUT:(CNP0236730);Natural Products:(UNPD183206);PubChem:(11225675);SuperNatural:(SN00261803)	3178498	495.32225	772.8868749999999	9642_sirius_10311	10311
-1896	1	2	1	5	0.4469395938139115	-164.76177624342216	0.16030150753768843	20.874265939006413	C19H30N2O12	[M + H]+	MWWQKONGFKUAEK	InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)	(2r)-2-[[(1r,2s,3r,4r,5r)-4-Acetamido-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-6,8-Dioxabicyclo[3.2.1]octan-3-Yl]oxy]propanoic Acid	CC(C(=O)O)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C	-3.20000005	73729048;129320401	Plantcyc:(CPD0-1081);PubChem:(73729048 129320401);Biocyc:(CPD0-1081);PubChem class - bio and metabolites	16910338	479.18519	356.13968750000004	2835_sirius_2919	2919
-1897	1	1	1	1	0.4468717795202839	-105.99050509475424	0.9999999999999999	119.13719781764414	C13H21NO	[M + H]+	HKEBZICUKLQKGY	InChI=1S/C13H21NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h3-4,11-12H,2,5-10H2,1H3	1-((6-Methyl-3-cyclohexen-1-yl)carbonyl)piperidine	CC1CC=CCC1C(=O)N2CCCCC2	2.5	3055356;128317292	PubChem:(3055356 128317292);PubChem class - safety and toxic	67108866	208.16991	640.5923049156625	7297_sirius_7735	7735
-1898	1	1	1	1	0.44630525412715016	-221.47302637055182	0.9999999999999999	129.4373134067645	C15H25NO2	[M + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	252.19614	502.9625	4582_sirius_4762	4762
-1899	1	1	1	1	0.44629089603499605	-89.2660299361719	0.9999999999999999	136.45590597015516	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.3213	905.9257031249999	11309_sirius_12119	12119
-1900	1	1	1	1	0.446230501509557	-34.816315809010845	0.9999999999999999	118.54133018032395	C19H30O8	[M + H]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	387.20167	263.5950232819198	1503_sirius_1541	1541
-1901	1	1	1	2	0.4461657677794725	-336.8108253797992	0.9864321608040203	31.493153464615204	C25H26N2O7	[M + H]+	NGSMTDBILCWRLZ	InChI=1S/C25H26N2O7/c1-31-20-6-3-16(11-22(20)32-2)19-13-34-21-12-17(4-5-18(21)24(19)29)33-14-23(28)27-9-7-15(8-10-27)25(26)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,26,30)	1-({[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)N4CCC(CC4)C(=O)N)OC	2.0	17593308	PubChem:(17593308);COCONUT:(CNP0218419)	2097154	467.18159	544.995	5365_sirius_5606	5606
-1902	1	1	1	1	0.445966886794509	-60.80892448250627	0.9999999999999999	26.44473615839413	C16H22O10	[M + H]+	APHZSLWUGSUBKQ	InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3	methyl 3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(=O)OC	-0.502965689	21579142;54575614;53304888	COCONUT:(CNP0251600);Natural Products:(UNPD115401);PubChem:(21579142 54575614 53304888);SuperNatural:(SN00351913)	3178498	375.12908	261.2825	1451_sirius_1489	1489
-1903	1	1	1	1	0.4457571917236344	-238.49756799778928	0.9999999999999999	36.492689456481386	C15H17NO8	[M + H]+	KVKJZZMEYYZNDI	InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)	6-glucosyloxyindole-3-carboxylic acid	C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)NC=C2C(=O)O	-0.600000024	68437030;70678633	COCONUT:(CNP0228782);Natural Products:(UNPD82388);PubChem:(68437030 70678633);CHEBI:(65025)	2129954	340.10313	270.26030883789065	1596_sirius_1637	1637
-1904	1	1	1	1	0.44571298529221476	-295.61800195752926	0.9989949748743718	81.93098632796327	C25H35NO7	[M + H]+	FTURYSMWOFDXKT	InChI=1S/C25H35NO7/c1-4-26-9-10-32-24-13-17(12-23(31-3)25(24)29)21-15-18(27)14-19(33-21)7-5-16-6-8-20(28)22(11-16)30-2/h6,8,11-13,18-19,21,26-29H,4-5,7,9-10,14-15H2,1-3H3/p+1	null	CC[NH2+]CCOC1=CC(=CC(=C1O)OC)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OC)O	0.0	""	COCONUT:(CNP0337209 CNP0417233);SuperNatural:(SN00175146)	3145728	462.24944	661.4575	7612_sirius_8067	8067
-1905	1	1	1	1	0.44562462269158815	-22.31933825321689	0.9999999999999999	97.63532854582155	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.311	1020.4862499999999	12935_sirius_13951	13951
-1906	1	1	1	1	0.4455877595582182	-152.52295683459857	0.35075376884422116	43.239143542468724	C20H25NO4	[M + H]+	FSHFTBIZLJLROH	InChI=1S/C20H25NO4/c1-21(2)10-9-13-6-8-16(22)20-15(13)7-5-14-11-18(23-3)19(24-4)12-17(14)25-20/h6,8,11-12,22H,5,7,9-10H2,1-4H3	null	CN(C)CCC1=C2CCC3=CC(=C(C=C3OC2=C(C=C1)O)OC)OC	4.12617826	""	COCONUT:(CNP0110960);Natural Products:(UNPD145253)	2129920	344.18617	167.513125	655_sirius_672	672
-1907	1	1	1	1	0.44555139536665683	-263.07195413205517	0.9999999999999999	110.2794348721445	C19H25NO4	[M + H]+	UDSDGLSNYSAYRD	InChI=1S/C19H25NO4/c1-14(2)12-20-18(21)9-7-5-4-6-8-15-10-16(22-3)19-17(11-15)23-13-24-19/h4-5,7,9-11,14H,6,8,12-13H2,1-3H3,(H,20,21)	null	CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C(=C1)OC)OCO2	4.00737715	""	COCONUT:(CNP0290975);Natural Products:(UNPD141181);SuperNatural:(SN00275801)	3178496	332.18642	541.0675	5297_sirius_5533	5533
-1908	1	1	1	1	0.4454737139812078	-20.83855549428327	0.9944723618090452	88.48130914432443	C9H15N3O6	[M + H]+	TUTIHHSZKFBMHM	InChI=1S/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)	alpha-glutamylasparagine	C(CC(=O)O)C(C(=O)NC(CC(=O)N)C(=O)O)N	-5.30000019	118293;13655621;107824511;107824650	NORMAN:(NS00058258);COCONUT:(CNP0111628);HMDB:(28814);PubChem:(118293 13655621 107824511 107824650);ZINC bio:(ZINC05112923);additional	2891786	262.10365	60.22484599322081	140_sirius_148	148
-1909	1	1	1	1	0.4454634094214313	-223.22341215101903	0.9999999999999999	51.59076787557424	C14H17NO5	[M + H]+	HABRVLDLGFSKNH	InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)	[4-(2-acetamidoethyl)-2-acetyloxyphenyl] acetate	CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.0	335080	COCONUT:(CNP0297844);Natural Products:(UNPD53591);PubChem:(335080)	2129922	280.11862	469.01187500000003	4127_sirius_4269	4269
-1910	1	1	1	1	0.4454247307683679	-302.9369830223697	0.9999999999999999	94.68612993034992	C29H39NO3	[M + H]+	QUZNSWBEDCHESP	InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)	null	CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	6.0999999	49794660;71580078;75295583;102169033;102193441;102257461;122396877;126456011;132559494;132837454;133562689;137699630	COCONUT:(CNP0117228);MeSH:(75295583 102257461 122396877 126456011 132559494 133562689 137699630);Natural Products:(UNPD228828);PubChem:(49794660 71580078 75295583 102169033 102193441 102257461 122396877 126456011 132559494 132837454 133562689 137699630);PubMed	2129990	450.30079	963.8878302001954	12246_sirius_13162	13162
-1911	1	1	1	1	0.44538516087806496	-296.79000143831746	0.9989949748743717	41.100388941767655	C26H31NO5	[M + H]+	RCWPSTBWUZGDRM	InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3	4-(4-ethoxy-3-methylbenzoyl)-1-(3-ethoxypropyl)-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one	CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C	4.5999999	3437618;5826043;7829949;7829950	PubChem:(3437618 5826043 7829949 7829950);PubChem class - safety and toxic	67108866	438.22812	675.0477734374999	8009_sirius_8516	8516
-1912	1	1	1	1	0.4453810742529017	-100.90067751849799	0.9999999999999999	136.24772880892112	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18577	700.0336230468749	8451_sirius_9010	9010
-1913	1	1	1	1	0.44509755547358093	-23.313793782867606	0.9999999999999999	100.14923103042028	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29541	991.2603487113041	12641_sirius_13625	13625
-1914	1	1	1	1	0.445087024041943	-31.764019961684404	0.9999999999999999	65.60880052701046	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.31117	1030.5193638984506	13040_sirius_14063	14063
-1915	1	1	1	1	0.4448896130482441	-57.66713345755262	0.9999999999999999	53.57005444109486	C18H19NO3	[M + H]+	IWRZCJCFXSVREX	InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3	6H-dibenzo[a,g]quinolizine-2,11-diol, 5,8,13,13a-tetrahydro-3-methoxy-	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C=CC(=C4)O)O	2.5999999	639020;11779379	COCONUT:(CNP0147241);KNApSAcK:(28863);Natural Products:(UNPD30859);PubChem:(639020 11779379)	2129938	298.14406	234.83162174942566	1160_sirius_1191	1191
-1916	1	1	3	3	0.44488483629151226	-187.57959702245634	0.9999999999999999	59.31975016451635	C10H15NO8	[M - H4O2 + H]+	JCMYUFMDOYGRKD	InChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)	Nitromethanetrispropionic acid	C(CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-])C(=O)O	-0.600000024	2801600;7004209	MeSH:(2801600);PubChem class - safety and toxic;PubChem:(2801600 7004209);PubMed	67108934	242.06637	68.95750000000001	336_sirius_344	344
-1917	1	1	1	1	0.4448601797239941	-168.30214760756562	0.9999999999999999	119.60983846535595	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.29642	785.334690475464	9814_sirius_10506	10506
-1918	1	1	3	3	0.4448201088079013	-103.30929472619052	0.9944723618090452	40.79723937777532	C16H20O10	[M + H]+	MQBQGJJLRUWJMZ	InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3	null	COC1=CC(=CC(=C1O)O)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.699999988	101743468	COCONUT:(CNP0113229);Natural Products:(UNPD28173);PubChem:(101743468);SuperNatural:(SN00236756);KEGG Mine	8593113090	373.11354	228.58875	1103_sirius_1133	1133
-1919	1	1	1	1	0.4447856306832267	-79.78852594613448	0.9999999999999999	178.32781232048677	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08102	481.2063165426254	4279_sirius_4435	4435
-1920	1	1	1	2	0.4446410884226827	-228.33818509081925	0.9874371859296482	33.53995757249368	C17H22O9	[M + Na]+	IMTGYVWDOAJQQP	InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)	null	C1=CC=C(C=C1)CC(CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.100000001	124202082	COCONUT:(CNP0316004);HMDB:(59980);PubChem:(124202082);CHEBI:(88704);PubChem class - bio and metabolites	18874410	393.11653	351.44843749999995	2768_sirius_2848	2848
-1921	1	2	1	4	0.4444744270496084	-382.6785088833381	0.44824120603015083	115.50514452006034	C18H36O9	[M + Na]+	WSWUBQXBQBTOJS	InChI=1S/C18H36O9/c1-12-14(22-5)15(23-6)16(24-7)17(27-12)26-11-18(25-8,10-20-3)13(21-4)9-19-2/h12-17H,9-11H2,1-8H3	null	CC1C(C(C(C(O1)OCC(COC)(C(COC)OC)OC)OC)OC)OC	-0.372196943	""	COCONUT:(CNP0291722);Natural Products:(UNPD49972);SuperNatural:(SN00384996)	3178496	419.22631	573.273125	5864_sirius_6161	6161
-1922	1	1	1	1	0.4443940686215783	-100.58770666547215	0.9999999999999999	171.79416655234849	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22832	624.295625	6919_sirius_7315	7315
-1923	1	1	1	1	0.4443356827847573	-187.39277650122753	0.9999999999999999	38.48241108880864	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11593	512.7798854994774	4714_sirius_4907	4907
-1924	1	1	1	2	0.4441262172465931	-276.03595737980527	0.9899497487437188	51.021307170085535	C34H46O8	[M + H]+	ZSPNNRIPLTXTIF	InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3	5-Oxoavermectin ''''1a'''' aglycone	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)O)C)C	3.79999995	11953988;102420831	COCONUT:(CNP0047857);KEGG:(C11978);PubChem:(11953988 102420831);SuperNatural:(SN00214004);CHEBI:(138814)	3146018	583.3279	747.4659375000001	9328_sirius_9971	9971
-1925	1	1	1	1	0.4440873223477714	-2.5805968253500637	0.9999999999999999	4052.530563754248	C23H44NO7P	[M + H]+	DBHKHNGBVGWQJE	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)	Lysophosphatidylethanolamine(18:2/0:0)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.79999995	52925130;90657442;134726036;134726037;138141392;139291819	COCONUT:(CNP0413388);HMDB:(11507);PubChem:(52925130 90657442 134726036 134726037 138141392 139291819);CHEBI:(83058);PubChem class - bio and metabolites;PubMed;Biocyc:(CPD-8356);Lipid:(LPE(18:2))	4313843818	478.29353	736.3120927334539	9166_sirius_9793	9793
-1926	1	1	1	1	0.4439602000139721	-3.9157639737967638	0.9999999999999999	92.0644642805204	C27H30O15	[M + H]+	FIAAVMJLAGNUKW	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2	Vicenin-2	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	-2.29999995	133809;442664;3084407;5315476;13338921;13338922;13338924;22524632;24721277;44184146;44184308;44257674;44257678;44257679;69542256;89598106;95223013;95223015;95223017;95223018;124871068;124871069;124871070;129320472;134729580	HMDB:(30708);SuperNatural:(SN00177436 SN00039570 SN00350493 SN00177768 SN00293140 SN00301116 SN00302191 SN00385265 SN00157193 SN00356320 SN00039571 SN00369335 SN00039569 SN00039568 SN00327563 SN00394637 SN00177900 SN00366191);ZINC bio:(ZINC67902469 ZINC67902471 ZINC67902474 ZINC67902477);additional;MeSH:(133809 442664 3084407);Plantcyc:(CPD-20014);PubMed;COCONUT:(CNP0106966 CNP0295193);KNApSAcK:(6229);Natural Products:(UNPD37831 UNPD176044 UNPD111322 UNPD156892 UNPD106094 UNPD109131 UNPD22574 UNPD145211 UNPD136465 UNPD141474 UNPD51438 UNPD81796);PubChem:(133809 442664 3084407 5315476 13338921 13338922 13338924 22524632 24721277 44184146 44184308 44257674 44257678 44257679 69542256 89598106 95223013 95223015 95223017 95223018 124871068 124871069 124871070 129320472 134729580);CHEBI:(69814);PubChem class - bio and metabolites;KEGG:(C10195);Biocyc:(CPD-20014)	20621694	595.16649	245.08230663957107	1263_sirius_1297	1297
-1927	1	1	1	1	0.4439000708167527	-86.39839215329806	0.9999999999999999	104.15288896104984	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23278	829.3305332758559	10286_sirius_11022	11022
-1928	1	1	1	1	0.4437500392548332	-236.01851949802847	0.9999999999999999	163.31022624886432	C15H25NO2	[M + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	252.19612	493.4925	4452_sirius_4619	4619
-1929	1	1	1	1	0.4437324400871821	-303.12096223787535	0.9964824120603014	32.703841152914784	C29H32N2O6	[M + H]+	BQHRRUPBEYDLOR	InChI=1S/C29H32N2O6/c1-16-20(11-25(33)30-13-17-10-18(15-30)21-6-5-7-24(32)31(21)14-17)28(34)36-27-19-8-9-29(2,3)37-22(19)12-23(35-4)26(16)27/h5-7,12,17-18H,8-11,13-15H2,1-4H3	null	CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CC(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5	2.5999999	16409395;16415776;51523351;98450669;98450670;131664530	COCONUT:(CNP0393755);PubChem:(16409395 16415776 51523351 98450669 98450670 131664530);SuperNatural:(SN00079105);ZINC bio:(ZINC08765317)	3153922	505.23402	578.937734375	5992_sirius_6308	6308
-1930	1	1	1	7	0.44362872465817177	-202.1120066074766	0.025125628140703515	21.105477500226925	C28H49N11O11	[M + H]+	ZRVZOBGMZWVJOS	InChI=1S/C28H49N11O11/c29-8-2-1-5-16(27(49)50)37-25(47)19-7-4-10-39(19)26(48)18(14-40)38-24(46)17(11-22(43)44)36-21(42)13-34-23(45)15(35-20(41)12-30)6-3-9-33-28(31)32/h15-19,40H,1-14,29-30H2,(H,34,45)(H,35,41)(H,36,42)(H,37,47)(H,38,46)(H,43,44)(H,49,50)(H4,31,32,33)	Grgdspk	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O	-10.6999998	130667;5076193;129606678;129606679;129606680;129606681;133124867	MeSH:(130667);Training Set;PubChem:(130667 5076193 129606678 129606679 129606680 129606681 133124867);PubMed;additional	540742	716.36701	499.1775	4549_sirius_4729	4729
-1931	1	1	1	1	0.44359355492177854	-227.86049951752426	0.9999999999999999	63.67826210970558	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26571	652.1442109298705	7516_sirius_7970	7970
-1932	1	1	1	1	0.44356275361701036	-344.4689517216262	0.9999999999999999	53.98499112202071	C22H36N2O3	[M + H]+	OWXIJTPRDWLSET	InChI=1S/C22H36N2O3/c1-4-5-6-10-15-26-20-11-12-21(18(2)16-20)23-22(25)27-19(3)17-24-13-8-7-9-14-24/h11-12,16,19H,4-10,13-15,17H2,1-3H3,(H,23,25)	1-(Piperidinomethyl)ethyl 4-(hexyloxy)-2-methylcarbanilate	CCCCCCOC1=CC(=C(C=C1)NC(=O)OC(C)CN2CCCCC2)C	5.5	46150	PubChem:(46150);PubChem class - safety and toxic	67108866	377.28047	726.0045733642578	9014_sirius_9628	9628
-1933	1	1	1	1	0.4433233046859928	-231.6104985854245	0.9999999999999999	92.28620157105226	C24H27NO4	[M + H]+	DVJCKPSEAUCXFE	InChI=1S/C24H27NO4/c1-27-23-13-12-21(14-22(23)26)15-25-16-24(28-17-19-8-4-2-5-9-19)29-18-20-10-6-3-7-11-20/h2-14,24-26H,15-18H2,1H3	5-[[2,2-bis(phenylmethoxy)ethylamino]methyl]-2-methoxyphenol	COC1=C(C=C(C=C1)CNCC(OCC2=CC=CC=C2)OCC3=CC=CC=C3)O	3.79999995	2752370;7055387	COCONUT:(CNP0356653);PubChem:(2752370 7055387);SuperNatural:(SN00125561);ZINC bio:(ZINC03847464)	3153922	394.20208	657.9316723632812	7575_sirius_8029	8029
-1934	1	1	1	1	0.4433210743818062	-3.5542693668476475	0.9999999999999999	57.27802652346177	C16H18O9	[M + H]+	CWVRJTMFETXNAD	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)	Heriguard	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	-0.400000006	9476;73081;91492;1794424;1794425;1794426;1794427;348159;7003561;7067332;7067333;7067334;7067335;5280633;5282098;5315832;5318529;6353336;6436237;6537496;6574999;6575000;6604240;6604619;6875767;12310829;12310830;12310831;9998242;11870307;11870308;11870309;11870310;16757870;26297970;25210304;24207715;25244622;25789091;44135450;44426057;51136363;53744398;57476659;60074140;58545420;59400402;58877657;68047465;68056103;70639896;71314735;71314736;75360770;76319361;89007322;90714044;89043351;89049934;90057486;90835443;90933851;92448125;89360385;91150816;94854309;89953037;102053183;123134024;123773323;123426002;123802666;129010242;131707983;134694233;134725522;134298658;139557019	HMDB:(3164 29278 32849 40690);SuperNatural:(SN00282142 SN00177844 SN00134926 SN00272998 SN00387708 SN00156132 SN00156298 SN00383487 SN00354548 SN00243784 SN00286759 SN00161467 SN00133578 SN00287762 SN00358540 SN00002781 SN00158572 SN00379641 SN00344288 SN00285739 SN00158497 SN00348645 SN00380369 SN00256471 SN00050532 SN00307664 SN00006879 SN00037353);ZINC bio:(ZINC01532490 ZINC01532763 ZINC01599733 ZINC02138728 ZINC03947475 ZINC03947476 ZINC04096248 ZINC04102407 ZINC05567588 ZINC12153524 ZINC13508092 ZINC17263588 ZINC27644079);additional;MeSH:(73081 348159 1794427 5280633 5315832 6436237 12310829);Plantcyc:(CAFFEOYLQUINATE);PubMed;NORMAN:(NS00015066);COCONUT:(CNP0148557 CNP0182857);KNApSAcK:(49091);Natural Products:(UNPD19126 UNPD135177 UNPD226240 UNPD33682 UNPD182361 UNPD224133 UNPD224611 UNPD127950 UNPD209950 UNPD85158 UNPD230482 UNPD129293 UNPD222004 UNPD209933 UNPD163715 UNPD207559 UNPD207630 UNPD109307 UNPD187115 UNPD207560 UNPD98798 UNPD211502 UNPD211484 UNPD35448 UNPD118510 UNPD107088 UNPD11387 UNPD105351 UNPD106185 UNPD76313 UNPD24385);PubChem:(9476 73081 91492 1794424 1794425 1794426 1794427 348159 7003561 7067332 7067333 7067334 7067335 5280633 5282098 5315832 5318529 6353336 6436237 6537496 6574999 6575000 6604240 6604619 6875767 12310829 12310830 12310831 9998242 11870307 11870308 11870309 11870310 16757870 26297970 25210304 24207715 25244622 25789091 44135450 44426057 51136363 53744398 57476659 60074140 58545420 59400402 58877657 68047465 68056103 70639896 71314735 71314736 75360770 76319361 89007322 90714044 89043351 89049934 90057486 90835443 90933851 92448125 89360385 91150816 94854309 89953037 102053183 123134024 123773323 123426002 123802666 129010242 131707983 134694233 134725522 134298658 139557019);CHEBI:(16384 16112 143036 139434 57644 57754 143538 75489 95271);PubChem class - bio and metabolites;KEGG:(C00852 C17147);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CAFFEOYLQUINATE)	121563518	355.10257	218.54975830078124	997_sirius_1025	1025
-1935	1	1	1	1	0.4433115726961055	-159.77933085302004	0.9999999999999999	42.723023052449875	C32H44N2O4	[M + H]+	PGBYRHUXIZJVKO	InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3	(E)-3-[(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-pentyl-5-(piperidine-1-carbonyl)cyclohex-3-en-1-yl]-1-piperidin-1-ylprop-2-en-1-one	CCCCCC1C(C=CC(C1C=CC(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5	6.5	11455186;101371622	COCONUT:(CNP0196140);Natural Products:(UNPD112493);PubChem:(11455186 101371622);SuperNatural:(SN00277363)	3178498	521.33804	859.79	10689_sirius_11455	11455
-1936	1	1	1	1	0.4431491024460288	-96.89325901113706	0.9999999999999999	48.3279823272698	C17H22O10	[M - H2O + H]+	WRACNFUJKWGXIV	InChI=1S/C17H22O10/c18-9(4-5-11(19)20)6-8-2-1-3-10(7-8)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h1-3,7,9,12-15,17-18,21-23H,4-6H2,(H,19,20)(H,24,25)	null	C1=CC(=CC(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC(CCC(=O)O)O	-0.5	131834083	HMDB:(127754);PubChem:(131834083);PubChem class - bio and metabolites	16777226	369.11884	303.6028125	2117_sirius_2174	2174
-1937	1	1	1	1	0.4429262356068145	-172.9231691222989	0.9999999999999999	33.88644969868333	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12358	372.282900390625	3025_sirius_3113	3113
-1938	1	1	1	1	0.44276348268973664	-193.5147050089029	0.9999999999999999	33.100130490200684	C22H36O13	[M + Na]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	531.20547	315.77374999999995	2290_sirius_2356	2356
-1939	1	1	2	2	0.4425909812377472	-103.48147601362662	0.9999999999999999	143.58195963963755	C14H20O4	[M - H2O + H]+	ZLPMKJXEMCMALF	InChI=1S/C14H20O4/c1-6-11(18-7-2)10-8-12(15-3)14(17-5)13(9-10)16-4/h6,8-9,11H,1,7H2,2-5H3	null	CCOC(C=C)C1=CC(=C(C(=C1)OC)OC)OC	2.70000005	85711256	COCONUT:(CNP0158528);Natural Products:(UNPD153187);PubChem:(85711256)	2129922	235.13311	701.56875	8473_sirius_9033	9033
-1940	1	1	1	1	0.4425752372163769	-9.018769872617932	0.9999999999999999	43.20411693196164	C16H22O4	[M + H]+	DOIRQSBPFJWKBE	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3	Hatcol DBP	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	4.27248192	3026;171810;16213410;102601147	HMDB:(33244);PubChem class - food;SuperNatural:(SN00002502);ZINC bio:(ZINC01693431);additional;HSDB:(84-74-2);MeSH:(3026);PubMed;NORMAN:(NS00010095);COCONUT:(CNP0076203 CNP0105770);Natural Products:(UNPD71190);PubChem:(3026 171810 16213410 102601147);CHEBI:(34687);PubChem class - bio and metabolites;KEGG:(C14214);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648622	279.15955	795.226870264262	9906_sirius_10605	10605
-1941	1	1	1	3	0.44245302218417	-34.13241850118482	0.8391959798994976	54.05234159170382	C37H38O18	[M + H]+	VJSPPRJRRDZQLT	InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3	Isovitexin 2''''-O-(6''''''-feruloyl)glucoside	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O	0.300000012	44257728;72193678;100952217;131752281	COCONUT:(CNP0157493);HMDB:(38042);KNApSAcK:(14082);Natural Products:(UNPD104436);PubChem:(44257728 72193678 100952217 131752281);SuperNatural:(SN00392977);CHEBI:(75554);PubChem class - bio and metabolites;KEGG Mine	8609890362	771.21357	360.7800974559784	2905_sirius_2990	2990
-1942	1	1	1	2	0.44245269667115117	-479.6021357946076	0.9517587939698493	34.79498250373257	C27H32N2O9	[M + H]+	GIOFZQIXBXPMAB	InChI=1S/C27H32N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h6-12,15-16,18-19,23,30H,5,13-14H2,1-4H3,(H,29,31)	[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate	CCC(C)C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C	4.0	468593;60024036	COCONUT:(CNP0286724);KNApSAcK:(16241);Natural Products:(UNPD187148);PubChem:(468593 60024036);SuperNatural:(SN00328710);MeSH:(468593);PubMed	3178582	529.2189	451.775	3909_sirius_4039	4039
-1943	1	1	1	1	0.44243026424731247	-147.6452977990582	0.9999999999999999	66.15411959581887	C17H20O11	[M + H]+	RSBWLEXQDHBTOY	InChI=1S/C17H20O11/c1-7(19)25-14-13(22)11(6-18)28-17(15(14)26-8(2)20)27-10-5-3-4-9(21)12(10)16(23)24/h3-5,11,13-15,17-18,21-22H,6H2,1-2H3,(H,23,24)	null	CC(=O)OC1C(C(OC(C1OC(=O)C)OC2=CC=CC(=C2C(=O)O)O)CO)O	0.600000024	101482753	COCONUT:(CNP0137778);Natural Products:(UNPD103486);PubChem:(101482753);SuperNatural:(SN00361476)	3178498	401.1085	332.33521484375	2514_sirius_2588	2588
-1944	1	1	1	1	0.44240130499046987	-156.72701015760308	0.9999999999999999	69.41779758011535	C21H27NO3	[M + Na]+	ONAHJHLNXUYDHS	InChI=1S/C21H27NO3/c1-25-20-15-18(13-14-19(20)23)16-22-21(24)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,23H,2-3,5,8-9,12,16H2,1H3,(H,22,24)	N-((4-Hydroxy-3-methoxyphenyl)methyl)benzeneheptanamide	COC1=C(C=CC(=C1)CNC(=O)CCCCCCC2=CC=CC=C2)O	4.5	3064580	PubChem class - safety and toxic;PubChem:(3064580);PubMed	67108930	364.18876	742.7837753105164	9260_sirius_9899	9899
-1945	1	1	1	1	0.44238211155501134	-107.96251664660751	0.9999999999999999	68.32167181719092	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.29664	770.4106590873002	9609_sirius_10278	10278
-1946	1	1	1	1	0.4422964786322202	-153.00317777874068	0.9999999999999999	102.76658056051072	C12H16N2O3	[M + H]+	DFBTUSRLMAAUHX	InChI=1S/C12H16N2O3/c1-16-10-4-3-8(6-11(10)17-2)5-9-7-13-12(15)14-9/h3-4,6,9H,5,7H2,1-2H3,(H2,13,14,15)	4-((3,4-Dimethoxyphenyl)methyl)-2-imidazolidinone	COC1=C(C=C(C=C1)CC2CNC(=O)N2)OC	1.10000002	147024;92287034;92287035	MeSH:(147024);PubChem:(147024 92287034 92287035);PubMed	70	237.1238	74.57625	454_sirius_464	464
-1947	1	1	1	1	0.4422300749694927	-70.11921654232493	0.9999999999999999	66.33505669748406	C16H17NO5	[M + H]+	JJKQRSNEGCOSOC	InChI=1S/C16H17NO5/c1-21-12-9-11(10-13(22-2)16(12)20)6-7-15(19)17-8-4-3-5-14(17)18/h3,5-7,9-10,20H,4,8H2,1-2H3	1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCC=CC2=O	1.70000005	15463390;73195532	COCONUT:(CNP0223539);KNApSAcK:(36572);Natural Products:(UNPD181038);PubChem:(15463390 73195532);SuperNatural:(SN00292041);KEGG Mine	8593113106	304.11858	385.03499999999997	3146_sirius_3238	3238
-1948	1	1	1	3	0.442122287941568	-231.22728471022907	0.5030150753768845	50.24844011850197	C19H19N5O3	[M + K]+	IAEGMISYTZHFAU	InChI=1S/C19H19N5O3/c1-13-17(19(27)24(23(13)2)15-8-4-3-5-9-15)22-16(25)12-21-18(26)14-7-6-10-20-11-14/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25)	N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]pyridine-3-carboxamide	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CNC(=O)C3=CN=CC=C3	1.29999995	198678	PubChem:(198678);NORMAN:(NS00065654)	262146	404.11147	452.5326879882813	3931_sirius_4064	4064
-1949	1	1	2	2	0.4421058729616961	-191.7499426192267	0.9999999999999999	76.3621065874744	C18H19N3O5	[M - H2O + H]+	NBSLQRRHRCDIHJ	InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2	Mitoxantrone Impurity A	C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	1.39999998	13276605	PubChem:(13276605);PubMed;KEGG Mine;PubChem class - bio and metabolites	8606711874	340.12976	178.3125	696_sirius_716	716
-1950	1	1	1	1	0.44188853531982203	-99.50537565543767	0.9994974874371858	29.898936493054737	C20H25NO4	[M + H]+	KYWZIVDVIANHDJ	InChI=1S/C20H25NO4/c1-21-9-8-13-10-18(24-4)19(25-5)12-15(13)20(21)14-6-7-16(22-2)17(11-14)23-3/h6-7,10-12,20H,8-9H2,1-5H3	Oprea1_604725	CN1CCC2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)OC	3.4000001	12304205;10871635;10925954	COCONUT:(CNP0327254);Natural Products:(UNPD90560);PubChem:(12304205 10871635 10925954);SuperNatural:(SN00397461);PubMed	3178562	344.18628	289.32	1873_sirius_1922	1922
-1951	1	1	1	1	0.44180081765122375	-17.214452986314996	0.9999999999999999	78.26986491378986	C15H20O10	[M + H]+	CIYLTHWUJCCASO	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.800000012	14132345;14132346	COCONUT:(CNP0133466);KNApSAcK:(37875);Natural Products:(UNPD2817);PubChem:(14132345 14132346);SuperNatural:(SN00020476);ZINC bio:(ZINC13540671);MeSH:(14132346);PubMed	3186774	361.11335	172.3957421875	670_sirius_687	687
-1952	1	1	1	2	0.44173560357123093	-214.44754476664727	0.9628140703517587	52.99925686822786	C25H22N4O2	[M + H]+	XJUNZAIMQIPYHL	InChI=1S/C25H22N4O2/c30-25(27-19-5-7-20(8-6-19)29-13-15-31-16-14-29)22-17-24(18-9-11-26-12-10-18)28-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2,(H,27,30)	N-(4-morpholin-4-ylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide	C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5	3.4000001	2321599	PubChem:(2321599);PubMed;CHEBI:(112666)	98	411.18343	880.6740185546876	10959_sirius_11736	11736
-1953	1	1	1	1	0.441649884538003	-151.01515824035403	0.9999999999999999	145.45883749513152	C22H24O5	[M + H]+	LFTCQFWEAXOZBN	InChI=1S/C22H24O5/c1-12-7-14-8-17(23)18(24-3)11-16(14)21(13(12)2)15-9-19(25-4)22(27-6)20(10-15)26-5/h7-11,23H,1-6H3	null	CC1=C(C(=C2C=C(C(=CC2=C1)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	5.02224302	""	COCONUT:(CNP0280611);Natural Products:(UNPD115145);SuperNatural:(SN00304994)	3178496	369.1701	537.95154296875	5251_sirius_5485	5485
-1954	1	1	1	1	0.441594890463826	-147.81448025267744	0.9999999999999999	29.205570137700136	C13H15NO3	[M + H]+	FOGBIRCZQUTTLY	InChI=1S/C13H15NO3/c15-10-2-1-9-14-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,10,16H,1-2,9H2,(H,14,17)	null	C1=CC(=CC=C1C=CC(=O)NCCCC=O)O	1.10000002	131839453	HMDB:(139876);PubChem:(131839453);KEGG Mine	8589934602	234.11271	396.311875	3294_sirius_3396	3396
-1955	1	1	1	1	0.44119763317899807	-12.329078412292262	0.9999999999999999	135.94641258173695	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.1964	569.575859375	5799_sirius_6092	6092
-1956	1	3	1	2	0.4411618659572102	-235.33622826466274	0.964824120603015	60.353540361753325	C31H36N2O6	[M + H]+	ZBKDZFAGSBEZLG	InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-23(31(35)33-12-4-3-5-13-33)9-8-22(20-6-10-24-26(14-20)38-17-36-24)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)	null	CC(C)CNC(=O)C1C(C=CC(C1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6CCCCC6	4.80000019	53242460	COCONUT:(CNP0155443);Natural Products:(UNPD197178);PubChem:(53242460);SuperNatural:(SN00371461)	3178498	533.26526	574.23375	5891_sirius_6190	6190
-1957	1	1	1	1	0.44109323657670174	-21.121405109717607	0.9999999999999999	48.01211224925786	C11H20N2O5	[M + H]+	SNCKGJWJABDZHI	InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)	gamma-Glu-Ile	CCC(C)C(C(=O)O)NC(=O)CCC(C(=O)O)N	-0.457407683	14253342;22885096;56967901;122198223	COCONUT:(CNP0225305);HMDB:(11170);Natural Products:(UNPD213758);PubChem:(14253342 22885096 56967901 122198223);CHEBI:(133724 68434);PubChem class - bio and metabolites	18907178	261.145	200.817265625	868_sirius_893	893
-1958	1	1	1	1	0.4408149493630211	-149.28316428924003	0.9999999999999999	61.34783626878916	C16H19NO5	[M + H]+	NLDFRYFDOLAMCA	InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC	1.20000005	204534;6444744	PubChem:(204534 6444744);PubChem class - safety and toxic	67108866	306.13434	424.61929687500003	3561_sirius_3676	3676
-1959	1	1	1	1	0.4406459474518362	-94.3095267230651	0.9999999999999999	60.88875398784438	C18H14O2	[M + H]+	WFKVWBRLOQDNIT	InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3	1,6-Dimethoxypyrene	COC1=C2C=CC3=C4C2=C(C=CC4=C(C=C3)OC)C=C1	5.0	9543291	HMDB:(60337);PubChem:(9543291);CHEBI:(81611);PubChem class - bio and metabolites;MeSH:(9543291);KEGG:(C18260);PubMed	16777582	263.10679	670.77125	7863_sirius_8349	8349
-1960	1	1	1	1	0.440091966043538	-4.612899082821403	0.9999999999999999	32.75668121002276	C16H18O9	[M + H]+	CWVRJTMFETXNAD	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)	Heriguard	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	-0.400000006	9476;73081;91492;1794424;1794425;1794426;1794427;348159;7003561;7067332;7067333;7067334;7067335;5280633;5282098;5315832;5318529;6353336;6436237;6537496;6574999;6575000;6604240;6604619;6875767;12310829;12310830;12310831;9998242;11870307;11870308;11870309;11870310;16757870;26297970;25210304;24207715;25244622;25789091;44135450;44426057;51136363;53744398;57476659;60074140;58545420;59400402;58877657;68047465;68056103;70639896;71314735;71314736;75360770;76319361;89007322;90714044;89043351;89049934;90057486;90835443;90933851;92448125;89360385;91150816;94854309;89953037;102053183;123134024;123773323;123426002;123802666;129010242;131707983;134694233;134725522;134298658;139557019	HMDB:(3164 29278 32849 40690);SuperNatural:(SN00282142 SN00177844 SN00134926 SN00272998 SN00387708 SN00156132 SN00156298 SN00383487 SN00354548 SN00243784 SN00286759 SN00161467 SN00133578 SN00287762 SN00358540 SN00002781 SN00158572 SN00379641 SN00344288 SN00285739 SN00158497 SN00348645 SN00380369 SN00256471 SN00050532 SN00307664 SN00006879 SN00037353);ZINC bio:(ZINC01532490 ZINC01532763 ZINC01599733 ZINC02138728 ZINC03947475 ZINC03947476 ZINC04096248 ZINC04102407 ZINC05567588 ZINC12153524 ZINC13508092 ZINC17263588 ZINC27644079);additional;MeSH:(73081 348159 1794427 5280633 5315832 6436237 12310829);Plantcyc:(CAFFEOYLQUINATE);PubMed;NORMAN:(NS00015066);COCONUT:(CNP0148557 CNP0182857);KNApSAcK:(49091);Natural Products:(UNPD19126 UNPD135177 UNPD226240 UNPD33682 UNPD182361 UNPD224133 UNPD224611 UNPD127950 UNPD209950 UNPD85158 UNPD230482 UNPD129293 UNPD222004 UNPD209933 UNPD163715 UNPD207559 UNPD207630 UNPD109307 UNPD187115 UNPD207560 UNPD98798 UNPD211502 UNPD211484 UNPD35448 UNPD118510 UNPD107088 UNPD11387 UNPD105351 UNPD106185 UNPD76313 UNPD24385);PubChem:(9476 73081 91492 1794424 1794425 1794426 1794427 348159 7003561 7067332 7067333 7067334 7067335 5280633 5282098 5315832 5318529 6353336 6436237 6537496 6574999 6575000 6604240 6604619 6875767 12310829 12310830 12310831 9998242 11870307 11870308 11870309 11870310 16757870 26297970 25210304 24207715 25244622 25789091 44135450 44426057 51136363 53744398 57476659 60074140 58545420 59400402 58877657 68047465 68056103 70639896 71314735 71314736 75360770 76319361 89007322 90714044 89043351 89049934 90057486 90835443 90933851 92448125 89360385 91150816 94854309 89953037 102053183 123134024 123773323 123426002 123802666 129010242 131707983 134694233 134725522 134298658 139557019);CHEBI:(16384 16112 143036 139434 57644 57754 143538 75489 95271);PubChem class - bio and metabolites;KEGG:(C00852 C17147);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CAFFEOYLQUINATE)	121563518	355.10285	225.79	1065_sirius_1095	1095
-1961	1	1	1	1	0.4399945981628644	-37.72560464851654	0.9999999999999999	137.4612363151847	C15H14O	[M + H]+	XWYXLYCDZKRCAD	InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3	4-Methoxystilbene	COC1=CC=C(C=C1)C=CC2=CC=CC=C2	3.98468852	14359;1245920;11458489;101768260;134981084	NORMAN:(NS00045411);COCONUT:(CNP0163163);PubChem:(14359 1245920 11458489 101768260 134981084);SuperNatural:(SN00119124);CHEBI:(35094);ZINC bio:(ZINC01054440);KEGG:(C14679);PubChem class - safety and toxic;PubMed	70525282	211.11191	528.2581250000001	5009_sirius_5219	5219
-1962	1	1	2	2	0.43988301635171256	-121.18086654112255	0.9999999999999999	187.21854802053926	C16H12N2O6	[M + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	329.07755	226.33429328560828	1073_sirius_1103	1103
-1963	1	1	2	2	0.43983013256886044	-137.2799465427898	0.9999999999999999	142.0270961020247	C9H17NO5	[M + H]+	LLHOYOCAAURYRL	InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)	AmbotzBAA1339	CC(C(C(=O)O)NC(=O)OC(C)(C)C)O	0.300000012	100116;2724766;2729877;6992537;6992538;6992539;6992540;6992541;6992542;6992543;45357648;71463662;118070216;129820414	NORMAN:(NS00046167);COCONUT:(CNP0058330);PubChem class - safety and toxic;PubChem:(100116 2724766 2729877 6992537 6992538 6992539 6992540 6992541 6992542 6992543 45357648 71463662 118070216 129820414);PubMed	69468226	220.11833	69.10053942744997	338_sirius_346	346
-1964	1	1	1	1	0.4396526131301361	-48.43418228825687	0.9999999999999999	3031.442167656348	C26H48NO7P	[M + H]+	WKQNRCYKYCKESD	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1	1-18:3-lysoPC	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	4.4000001	5313992;5313993;24779469;24779470;134776142;134776143;139292123;139292124	COCONUT:(CNP0421217);HMDB:(10388);PubChem:(5313992 5313993 24779469 24779470 134776142 134776143 139292123 139292124);YMDB Mine;CHEBI:(133456 88697);additional;Training Set;PubMed;Biocyc:(CPD-8348)	34362378346	518.32501	675.1944771736561	7999_sirius_8504	8504
-1965	1	1	1	1	0.43951412190349864	-167.32965163112613	0.9999999999999999	56.56372166287117	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15489	583.72677734375	6072_sirius_6401	6401
-1966	1	1	1	1	0.4394479139655411	-47.5671353176879	0.9994974874371858	60.235756276726754	C27H36O12	[M + Na]+	NTFSDDAPJUZHPD	InChI=1S/C27H36O12/c1-34-17-6-4-13(8-19(17)35-2)22(30)16-12-37-26(15(16)10-28)14-5-7-18(20(9-14)36-3)38-27-25(33)24(32)23(31)21(11-29)39-27/h4-9,15-16,21-33H,10-12H2,1-3H3	(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S)-4-[(S)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC	-0.200000003	21577103;101345606	COCONUT:(CNP0187537);Natural Products:(UNPD191971 UNPD117411);PubChem:(21577103 101345606);SuperNatural:(SN00378561 SN00271319)	3178498	575.21003	290.11	1883_sirius_1932	1932
-1967	1	1	1	1	0.43882338691928235	-214.21427285136087	0.9999999999999999	71.99838270576174	C21H31NO	[M + H]+	ZLIHBZFNMQLPOT	InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3	1-methyl-2-undecylquinolin-4-one	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	7.19999981	5319811	COCONUT:(CNP0280521);Natural Products:(UNPD165624);PubChem:(5319811);SuperNatural:(SN00036108);ZINC bio:(ZINC01554395);additional;MeSH:(5319811);Training Set;PubMed	3727430	314.24829	848.09984375	10532_sirius_11277	11277
-1968	1	1	1	1	0.43876020335051563	-93.87094652659208	0.9999999999999999	117.1820174331048	C20H27NO3	[M + H]+	VBHDFZGBKBFFDM	InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2	Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(C1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.5	21580214;68856635;131752412	COCONUT:(CNP0238317);HMDB:(38646);Natural Products:(UNPD142958);PubChem:(21580214 68856635 131752412);CHEBI:(70097);PubChem class - bio and metabolites;PubMed	18907242	330.20708	599.0367968749999	6353_sirius_6697	6697
-1969	1	1	1	2	0.4387095752250443	-171.7762298348083	0.9884422110552764	45.45261875401131	C15H21NO10	[M + H]+	ZGYBYDISZHLNRY	InChI=1S/C15H21NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-15,17-22H,5H2,1H3	(2S,3R,4S,5S,6R)-2-[(3,4-dihydroxy-7-methoxy-2,3-dihydro-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC2=C(C=C1)N(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O	-1.39999998	5288398	PubChem:(5288398);PubChem class - bio and metabolites	16777218	376.12454	72.922421875	396_sirius_404	404
-1970	1	1	1	1	0.43869745561114726	-188.9801716753669	0.9999999999999999	41.031642307216224	C13H15NO4	[M + Na]+	SFBOFEWMUYVYDF	InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3	null	CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C	1.29999995	91693878;124519301;124519302	NORMAN:(NS00018442);COCONUT:(CNP0295368);Training Set;PubChem:(91693878 124519301 124519302);additional	2899970	272.08968	443.425	3833_sirius_3958	3958
-1971	1	1	1	1	0.4386689520187372	-97.90233625083248	0.9999999999999999	82.34808334866703	C18H17NO5	[M + H]+	QPJDGIIOGMCKTH	InChI=1S/C18H17NO5/c20-15-8-6-13(11-16(15)21)7-9-17(22)19-14(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,14,20-21H,10H2,(H,19,22)(H,23,24)	Phenylalanine, N-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O	2.32417893	15228041;16729366;68787463	COCONUT:(CNP0263447);Natural Products:(UNPD136911);PubChem:(15228041 16729366 68787463);SuperNatural:(SN00341151);PubMed	3178562	328.11875	438.8729028320313	3736_sirius_3856	3856
-1972	1	1	1	1	0.43815065406957543	-171.67568097203335	0.9999999999999999	79.18416481720438	C19H29NO11	[M + H]+	INVGOWRUVVHOKW	InChI=1S/C19H29NO11/c1-28-9-4-2-8(3-5-9)20-18-15(26)14(25)17(11(7-22)29-18)31-19-16(27)13(24)12(23)10(6-21)30-19/h2-5,10-27H,6-7H2,1H3	2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC=C(C=C1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	-2.4000001	3791579;16401915	COCONUT:(CNP0236423);PubChem:(3791579 16401915);SuperNatural:(SN00108465);ZINC bio:(ZINC70691919)	3153922	448.18208	196.2815625	819_sirius_839	839
-1973	1	1	1	1	0.43789572349742056	-187.5422657253168	0.9999999999999999	82.78363410043	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23244	765.4046774075846	9562_sirius_10226	10226
-1974	1	1	1	1	0.43780832241939976	-358.02352821994435	0.9999999999999999	39.74721483246866	C24H37NO2	[M + H]+	WVMKYAHQZYCCCX	InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h10-21,26H,2-9,22-23H2,1H3,(H,25,27)	(2E,4E,6E,8E,10E,12E)-N-(2-hydroxyethyl)docosa-2,4,6,8,10,12-hexaenamide	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCCO	7.0999999	19595630;21158629;54451837	MeSH:(19595630);PubChem:(19595630 21158629 54451837);PubMed	70	372.28937	834.935	10353_sirius_11091	11091
-1975	1	1	1	2	0.4376416871480702	-201.29350345926642	0.9809045226130656	35.97131487020119	C9H21NO7	[M + H]+	OASXZMKQBLHHMN	InChI=1S/C9H21NO7/c10-1-5(12)3-17-4-7(14)9(16)8(15)6(13)2-11/h5-9,11-16H,1-4,10H2	null	C(C(COCC(C(C(C(CO)O)O)O)O)O)N	-4.5999999	44152736;74935213	PubChem:(44152736 74935213);NORMAN:(NS00064156)	262146	256.13917	65.6125	280_sirius_288	288
-1976	1	1	1	1	0.4376047857059144	-56.63171699799492	0.9999999999999999	118.47239746393649	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26399	857.6640890848637	10653_sirius_11413	11413
-1977	1	2	1	1	0.43742964960742736	-151.41024571036692	0.9944723618090453	59.17657362409735	C26H39NO14	[M + H]+	ZHWYCFFIYYYDMI	InChI=1S/C26H39NO14/c1-11(28)27-17-20(35-14(4)31)18(34-13(3)30)15(9-32-12(2)29)36-23(17)33-10-16-19-21(39-25(5,6)38-19)22-24(37-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3,(H,27,28)	null	CC(=O)NC1C(C(C(OC1OCC2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)C	-0.400000006	5159347;11103896;102013582;101735245;135014535	COCONUT:(CNP0369614);PubChem:(5159347 11103896 102013582 101735245 135014535);SuperNatural:(SN00116389)	3145730	590.24535	399.05875000000003	3320_sirius_3426	3426
-1978	1	1	1	1	0.43742600802905013	-26.712547962797483	0.9999999999999999	144.2127621876975	C21H26O5	[M - H2O + H]+	YPQNDHHCUQGPFN	InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3	nectandrin A	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C	4.0999999	156516;5320040;9548904;10066965;13939326;21602043;21602044;26213322;26213323;76335615;93061877;102266230	COCONUT:(CNP0220354);KNApSAcK:(43758);Natural Products:(UNPD194064 UNPD15527 UNPD116757 UNPD132021 UNPD153356 UNPD34832 UNPD39097 UNPD100238 UNPD217501);PubChem:(156516 5320040 9548904 10066965 13939326 21602043 21602044 26213322 26213323 76335615 93061877 102266230);SuperNatural:(SN00274328 SN00326391 SN00344249 SN00033648 SN00264139 SN00240248 SN00030549 SN00033647 SN00020984);CHEBI:(65936);ZINC bio:(ZINC14727696 ZINC33832943 ZINC35458905 ZINC35458907);additional;Training Set;PubMed;KEGG Mine	8593662066	341.17508	676.42703125	8003_sirius_8508	8508
-1979	1	1	3	3	0.4373345142367931	-180.04512504523814	0.9999999999999999	160.15664473999553	C17H33NO5	[M - H4O2 + H]+	VCRSQDIROUELAR	InChI=1S/C17H33NO5/c1-5-6-7-8-9-10-14(19)11-17(22)23-15(12-16(20)21)13-18(2,3)4/h14-15,19H,5-13H2,1-4H3/p+1	null	CCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O	2.5	121454166;121454167	HMDB:(61636);PubChem:(121454166 121454167);PubMed;KEGG Mine;PubChem class - bio and metabolites	8606711882	296.22264	383.71562500000005	3133_sirius_3225	3225
-1980	1	1	1	1	0.43729690567624785	-34.84734678036908	0.9999999999999999	74.94233762053197	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.32128	988.972421875	12622_sirius_13600	13600
-1981	1	1	1	1	0.4372302753239205	-66.37717996003299	0.9999999999999999	196.44201915330015	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.42052	863.31140625	10747_sirius_11516	11516
-1982	1	1	1	1	0.4369144690337504	-47.34091520244922	0.9999999999999999	17.099473067447	C16H30O8	[M + Na]+	WYKQKFALGCLZSL	InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3	null	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O	-1.0	101843664	COCONUT:(CNP0105636);KNApSAcK:(31265);Natural Products:(UNPD44203);PubChem:(101843664);SuperNatural:(SN00300983)	3178514	373.18357	234.965	1175_sirius_1206	1206
-1983	1	1	3	3	0.4368251249939738	-21.74350794111886	0.9999999999999999	122.89429883667096	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19654	647.8025	7443_sirius_7892	7892
-1984	1	1	1	1	0.4367446031847044	-225.39274640167397	0.9999999999999999	50.872127714096294	C15H17NO5	[M - H2O + H]+	RETXVYVFAUXRHY	InChI=1S/C15H17NO5/c1-21-12-6-2-10(3-7-12)15(20)16-11(4-8-13(16)17)5-9-14(18)19/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,19)	1-(4-Methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid	COC1=CC=C(C=C1)C(=O)N2C(CCC2=O)CCC(=O)O	1.10000002	124472;133082474;133082475	MeSH:(124472 133082474);PubChem:(124472 133082474 133082475);PubMed	70	274.10791	359.19703125	2865_sirius_2950	2950
-1985	1	1	1	1	0.43653381102874494	-129.79446345762202	0.9999999999999999	101.50213338108793	C24H34O3	[M + H3N + H]+	XHGATLCYJAUBJV	InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,11-12,17,19-20,25H,2-4,7,10,13-16,18H2,1H3,(H,26,27)	null	CCCCC=CCC=CCC=CCCCCCC1=C(C(=CC=C1)O)C(=O)O	8.30000019	44133541;74930706	COCONUT:(CNP0060199 CNP0133941);PubChem:(44133541 74930706);SuperNatural:(SN00163417);PubMed	3145794	388.28534	861.4784374999999	10716_sirius_11482	11482
-1986	1	1	1	1	0.4364582012806189	-47.83902159667099	0.9999999999999999	141.6149582665437	C24H41NO2	[M + H]+	FMVHVRYFQIXOAF	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)	Adrenoyl-EA	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO	6.4000001	2186;5282273;5311073;11976078;87229451;101466607	HMDB:(13626);SuperNatural:(SN00214226);ZINC bio:(ZINC04654958);additional;MeSH:(5282273);PubMed;COCONUT:(CNP0346998);PubChem:(2186 5282273 5311073 11976078 87229451 101466607);CHEBI:(109536 34478);PubChem class - bio and metabolites;KEGG:(C13829);Training Set	20472174	376.32164	864.1897656250001	10758_sirius_11527	11527
-1987	1	1	1	1	0.4364069692121734	-39.908024557928684	0.9999999999999999	157.34477322172097	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18102	596.941875	6330_sirius_6674	6674
-1988	1	1	2	2	0.43626991712648894	-203.41063685907963	0.9999999999999999	43.33999017595931	C15H16N2O4	[M + H]+	PGTYKYABUDWSST	InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18)	Oprea1_665558	COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CN=CC=C2	1.60000002	678080	NORMAN:(NS00029156);COCONUT:(CNP0009473);Training Set;PubChem:(678080);PubMed	2375746	289.11917	179.8103125	712_sirius_732	732
-1989	1	1	1	1	0.4362252792868626	-114.59091182187059	0.9999999999999999	56.37358869574224	C19H19NO5	[M + H]+	XQFJOCLABBRARJ	InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)	methyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)C(=O)OC)OC	3.27093554	681089;681090	COCONUT:(CNP0009471);Training Set;PubChem:(681089 681090)	2113538	342.13435	541.845	5324_sirius_5563	5563
-1990	1	1	3	3	0.43620947827480366	-47.9140015631634	0.9999999999999999	171.23159583879766	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26398	867.4707812500001	10801_sirius_11572	11572
-1991	1	1	1	1	0.4361955720857899	-152.59688736226	0.9999999999999999	54.794330733000876	C13H13NO3	[M + H]+	DPATUMDQWSJANG	InChI=1S/C13H13NO3/c1-9(15)5-4-8-14-12(16)10-6-2-3-7-11(10)13(14)17/h2-3,6-7H,4-5,8H2,1H3	oxopentylisoindoledione	CC(=O)CCCN1C(=O)C2=CC=CC=C2C1=O	1.22313452	236270	PubChem class - safety and toxic;PubChem:(236270);PubMed	67108930	232.09717	304.14463628411295	2135_sirius_2192	2192
-1992	1	1	3	3	0.4361828457541797	-94.37143906085016	0.9999999999999999	108.96851555093347	C22H36O11	[M - H4O2 + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	441.21263	330.4125	2492_sirius_2566	2566
-1993	1	1	1	1	0.43616651893557606	-202.55943710461327	0.9999999999999999	177.42231021940935	C29H38O3	[M + H]+	AXNNSHMUJUSTKY	InChI=1S/C29H38O3/c1-20(30)32-23-12-15-27(2)22(19-23)9-10-24-25(27)13-16-28(3)26(24)14-18-29(28,31)17-11-21-7-5-4-6-8-21/h4-8,22-26,31H,9-10,12-16,18-19H2,1-3H3	[17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate	CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4(C#CC5=CC=CC=C5)O)C)C	6.4000001	2748165;2751557;11867935;11867936;11867937;11867938;11868504;11868505;11868506;11868507;99566256;99566258;99566259;99566261;99566407;99566408;99566409;99566410;124767646;124767647;124915023;124915024	COCONUT:(CNP0067627);PubChem:(2748165 2751557 11867935 11867936 11867937 11867938 11868504 11868505 11868506 11868507 99566256 99566258 99566259 99566261 99566407 99566408 99566409 99566410 124767646 124767647 124915023 124915024);ZINC bio:(ZINC03843810 ZINC03843811 ZINC03843812 ZINC03843813 ZINC03846845 ZINC03846846 ZINC03846847 ZINC03846848)	2105346	435.28967	889.6377816237509	11085_sirius_11870	11870
-1994	1	1	1	1	0.43612238984661883	-61.23068975228403	0.9999999999999999	106.96367950052375	C15H12O6	[M + H]+	FNUPUYFWZXZMIE	InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H	Fustin	C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	1.29999995	72282;246330;439493;5316712;5316714;5317435;12310641	SuperNatural:(SN00002485 SN00002487 SN00001797 SN00002486);ZINC bio:(ZINC00897128 ZINC01689527 ZINC01689528 ZINC01689529);additional;MeSH:(72282 246330 439493 5317435);PubMed;NORMAN:(NS00050222);COCONUT:(CNP0149925);KNApSAcK:(963);Natural Products:(UNPD70416 UNPD181735);PubChem:(72282 246330 439493 5316712 5316714 5317435 12310641);CHEBI:(5202);KEGG:(C01378);Training Set	3989878	289.07108	234.58753906249999	1161_sirius_1192	1192
-1995	1	1	1	1	0.4357574854325501	-204.85294289867662	0.9999999999999999	81.37498696555937	C16H19NO6	[M + H]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	322.12886	440.7583949538507	3775_sirius_3895	3895
-1996	1	1	1	1	0.43565638131669954	-66.20916936228924	0.9999999999999999	76.91306524778213	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.16005	552.26125	5536_sirius_5803	5803
-1997	1	3	1	1	0.43553552931822204	-19.233766161582576	0.9999999999999999	76.98329235593482	C20H30O12	[M + H3N + H]+	DORPKYRPJIIARM	InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3	Decaffeoyl-acteoside	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O	-1.89999998	11754080;13889681	HMDB:(39233);SuperNatural:(SN00163461 SN00038587 SN00402097);ZINC bio:(ZINC38139555);additional;MeSH:(13889681);PubMed;COCONUT:(CNP0277770);KNApSAcK:(30098);Natural Products:(UNPD148498 UNPD66169);PubChem:(11754080 13889681);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439262	480.20769	195.8001075977087	804_sirius_824	824
-1998	1	1	3	3	0.4354935484349403	-109.93226579562904	0.9999999999999999	66.6729341714422	C13H19NO4	[M - H2O + H]+	WONQRVASZHJNFS	InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)	4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid-d7	CC(C)NCC(COC1=CC=C(C=C1)C(=O)O)O	1.32684088	12540204;29981636;29981639;71749049	NORMAN:(NS00003532);PubChem:(12540204 29981636 29981639 71749049);PubMed	262210	236.12858	205.72500000000002	891_sirius_916	916
-1999	1	1	1	1	0.43534705786954514	-76.61427226267665	0.9999999999999999	99.29756025706875	C13H17NO	[M + H]+	AJQCDEYAAFXBBP	InChI=1S/C13H17NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2	3-phenyl-1-pyrrolidinylpropan-1-one	C1CCN(C1)C(=O)CCC2=CC=CC=C2	2.0999999	1533088;132486568	COCONUT:(CNP0071126);PubChem:(1533088 132486568);PubMed	2097218	204.13842	693.0562500000001	8330_sirius_8881	8881
-2000	1	1	3	3	0.435252236198598	-13.940730112790117	0.9999999999999999	51.69174440279656	C15H14O6	[M - H2O + H]+	PFTAWBLQPZVEMU	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2	Catergen	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	1.47232497	1203;9064;72276;73160;182232;255538;10517669;12015783;12309507;12309508;12309509;11087562;44224836;49787818;49787895;66995311;71310842;71310843;71314581;86271441;86271442;86271443;118886880;118886881;118886882;118886930;131871365	HMDB:(1871 2780 37953 37954 127721);SuperNatural:(SN00001082 SN00001083 SN00001085 SN00001084);ZINC bio:(ZINC00119978 ZINC00119983 ZINC00119985 ZINC00119988);additional;MeSH:(9064 72276);Plantcyc:(CPD-1961 CPD-7630);PubMed;NORMAN:(NS00004541);COCONUT:(CNP0293352);KNApSAcK:(947);Natural Products:(UNPD107895 UNPD80387 UNPD57689 UNPD108574);PubChem:(1203 9064 72276 73160 182232 255538 10517669 12015783 12309507 12309508 12309509 11087562 44224836 49787818 49787895 66995311 71310842 71310843 71314581 86271441 86271442 86271443 118886880 118886881 118886882 118886930 131871365);CHEBI:(90 23053 76125 33992 15600);PubChem class - bio and metabolites;KEGG:(C14079 C09728 C06562 C17590 C09727);PubChem class - safety and toxic;YMDB:(1653);Training Set;PubChem class - drug;Biocyc:(CPD-19100 CPD-1961 CPD-7630 CPD-19097)	121629054	273.07637	253.17831054687503	1357_sirius_1391	1391
-2001	1	1	1	1	0.43524026921766124	-91.79685534808368	0.9999999999999999	136.00197265009842	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20172	616.1087304687501	6736_sirius_7115	7115
-2002	1	1	1	1	0.4352213763997158	-159.2653945308853	0.9999999999999999	38.947753042065486	C16H19NO5	[M + Na]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	328.11606	439.0711413574219	3746_sirius_3866	3866
-2003	1	1	1	1	0.43513661333321474	-196.42246111710386	0.9999999999999999	125.26022201751543	C16H10N2O5	[M + H]+	PWZWHCDOYSVJMU	InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21)	null	C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	2.5999999	46846127	COCONUT:(CNP0351827);MeSH:(46846127);Natural Products:(UNPD204462);PubChem:(46846127);PubMed	2129990	311.06692	221.97593750000001	1040_sirius_1070	1070
-2004	1	1	1	1	0.43500605856505464	-46.73803819656298	0.9999999999999999	147.5225894639022	C19H32O8	[M + H]+	CZYPGTRKJFYXLT	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.800000012	14135399;44130401;100933902;118856009;133556364	COCONUT:(CNP0201386);KNApSAcK:(30507);Natural Products:(UNPD189624 UNPD26238 UNPD69579);PubChem:(14135399 44130401 100933902 118856009 133556364);SuperNatural:(SN00325027 SN00388957 SN00029269 SN00161129);ZINC bio:(ZINC31161972);additional;Training Set;PubMed	3727442	389.21754	265.38109375	1517_sirius_1556	1556
-2005	1	1	2	2	0.4349493817046103	-73.35347507048719	0.9999999999999999	116.09319918709593	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30552	804.276875	9993_sirius_10701	10701
-2006	1	1	1	1	0.4348131755089405	-47.97015692679208	0.9999999999999999	78.01669265965977	C18H33NO	[M + H]+	AGJAUFUNZWHLKE	InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)	(2E,4E)-N-isobutyltetradeca-2,4-dienamide	CCCCCCCCCC=CC=CC(=O)NCC(C)C	6.5999999	10731388;85248609	COCONUT:(CNP0131538);Natural Products:(UNPD4261 UNPD20440 UNPD213761);PubChem:(10731388 85248609);SuperNatural:(SN00266184 SN00397241);PubMed	3178562	280.26372	882.9186311244964	11002_sirius_11781	11781
-2007	1	2	1	3	0.4347536420303412	-225.39115358853985	0.09095477386934675	68.72370517507674	C36H44O13	[M + Na]+	CQEZJOHJWKCMJF	InChI=1S/C36H44O13/c1-10-17(2)29(40)49-32-33(5,6)22(15-23(39)44-9)35(8)21-11-13-34(7)25(24(21)28(47-19(4)38)36(32,43)31(35)42)26(46-18(3)37)30(41)48-27(34)20-12-14-45-16-20/h10,12,14,16,21-22,26-28,32,43H,11,13,15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)OC(=O)C)C5=COC=C5)C)C)CC(=O)OC)(C)C	2.70000005	72700788	COCONUT:(CNP0116462);Natural Products:(UNPD230069);PubChem:(72700788)	2129922	707.26944	953.9876562500001	12099_sirius_12997	12997
-2008	1	1	1	1	0.4346360972114688	-133.23432581969394	0.9999999999999999	40.745403386643154	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11278	437.4104929351806	3689_sirius_3807	3807
-2009	1	1	1	1	0.43463453912099975	-128.4112129788341	0.9999999999999999	54.03031041974229	C12H13NO4	[M + H]+	ONPOXXGCIAQPEL	InChI=1S/C12H13NO4/c1-13-4-3-7-8(12(13)14)5-9-11(10(7)15-2)17-6-16-9/h5H,3-4,6H2,1-2H3	9-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one	CN1CCC2=C(C3=C(C=C2C1=O)OCO3)OC	1.20000005	13475781	COCONUT:(CNP0309483);Natural Products:(UNPD67194);PubChem:(13475781)	2129922	236.09203	398.745	3318_sirius_3424	3424
-2010	1	1	1	1	0.43442870518025056	-302.4899376395756	0.9999999999999999	62.77639843278073	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24982	732.2817681884766	9123_sirius_9747	9747
-2011	1	2	1	4	0.43418709503792285	-173.16288574808993	0.10402010050251258	86.80797770830507	C24H22N4O5	[M + H]+	PIDVNUJXZLJRFP	InChI=1S/C24H22N4O5/c1-32-20-13-12-16(14-21(20)33-2)15-25-28-24(31)23(30)27-19-11-7-6-10-18(19)22(29)26-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,26,29)(H,27,30)(H,28,31)	null	COC1=C(C=C(C=C1)C=NNC(=O)C(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3)OC	3.79999995	45054981;75087913;92844365	PubChem:(45054981 75087913 92844365);PubChem class - safety and toxic	67108866	447.16703	537.9156250000001	5245_sirius_5477	5477
-2012	1	1	1	2	0.4341824125839466	-196.05764918034131	0.9120603015075378	63.89255563483792	C12H22N2O3	[M + Na]+	BRALNIZWIQDXAA	InChI=1S/C12H22N2O3/c1-2-4-11(15)13-6-3-5-12(16)14-7-9-17-10-8-14/h2-10H2,1H3,(H,13,15)	N-(4-morpholin-4-yl-4-oxobutyl)butanamide	CCCC(=O)NCCCC(=O)N1CCOCC1	-0.200000003	3067789	PubChem:(3067789);PubChem class - safety and toxic	67108866	265.15253	574.76625	5902_sirius_6203	6203
-2013	1	1	2	2	0.43398998132143235	-80.01140749222928	0.9999999999999999	210.7975323141409	C27H36O2	[M + H]+	VIAXZJZCXWZOOV	InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC(=O)O)C)C	7.05723143	87442809	COCONUT:(CNP0282473);Natural Products:(UNPD164844);PubChem:(87442809);SuperNatural:(SN00387263)	3178498	393.27887	844.1843478826042	10482_sirius_11225	11225
-2014	1	1	1	1	0.4339841889838754	-85.12834211811534	0.9999999999999999	76.98206206037614	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19913	635.7150341796876	7199_sirius_7625	7625
-2015	1	1	2	2	0.4339099156686369	-133.93328173260562	0.9999999999999999	65.72475065878808	C14H19NO4	[M + H]+	KTUDSZMXCFWVNG	InChI=1S/C14H19NO4/c1-5-6-15-13(16)9-10-7-11(17-2)14(19-4)12(8-10)18-3/h5,7-8H,1,6,9H2,2-4H3,(H,15,16)	N-Allyl-2-(3,4,5-trimethoxyphenyl)acetamide	COC1=CC(=CC(=C1OC)OC)CC(=O)NCC=C	1.70000005	3056270	PubChem:(3056270);PubChem class - safety and toxic	67108866	266.13891	407.70625	3409_sirius_3522	3522
-2016	1	1	1	1	0.43358592752422587	-40.74942771520291	0.9999999999999999	81.67323536554974	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.27958	916.3146412658691	11463_sirius_12293	12293
-2017	1	3	1	4	0.4335810923205859	-283.44867099865337	0.7130653266331659	54.19956459397654	C34H38N2O10	[M + H]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	635.26059	599.1350341796874	6361_sirius_6706	6706
-2018	1	5	1	7	0.4334147325996829	-318.6033419763745	0.011055276381909548	18.27220327690006	C21H26N2O6S	[M + Na]+	GHRYUGWKNQBDGU	InChI=1S/C21H26N2O6S/c1-21(2)16(20(26)27)23-18(25)15(19(23)30-21)22-17(24)14-9-8-13(29-14)10-11-4-6-12(28-3)7-5-11/h4-7,13-16,19H,8-10H2,1-3H3,(H,22,24)(H,26,27)	(2S,5R,6R)-6-[[5-[(4-methoxyphenyl)methyl]oxolane-2-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	CC1(C(N2C(S1)C(C2=O)NC(=O)C3CCC(O3)CC4=CC=C(C=C4)OC)C(=O)O)C	1.95478415	3046218	PubChem:(3046218);PubChem class - safety and toxic	67108866	457.1394	76.29343750000001	516_sirius_527	527
-2019	1	1	1	1	0.4333780330380697	-103.31246674091854	0.9999999999999999	82.20744788359411	C36H40N2O6	[M + H]+	QFSZYBIYCZLMMS	InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7	5.5999999	15508395;131751972	COCONUT:(CNP0197790);HMDB:(36361);Natural Products:(UNPD154095);PubChem:(15508395 131751972);SuperNatural:(SN00403278);PubChem class - bio and metabolites	19955722	597.29659	736.8768749999999	9167_sirius_9794	9794
-2020	1	1	2	2	0.43319916708735934	-30.94026227341217	0.9999999999999999	93.11188630066532	C20H22O6	[M - H2O + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	341.13901	623.3725	6889_sirius_7283	7283
-2021	1	1	1	1	0.4331851129422477	-101.07443387679943	0.9999999999999999	177.77942847385748	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20175	624.12359375	6913_sirius_7309	7309
-2022	1	1	1	1	0.4330908576842454	-46.68186728129167	0.9999999999999999	58.10621835996124	C14H20O5	[M + H]+	AYBWQZGGKFGQLB	InChI=1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3	Ethyl 3,4,5-trimethoxy dihydrocinnamate	CCOC(=O)CCC1=CC(=C(C(=C1)OC)OC)OC	2.29999995	622665	NORMAN:(NS00037043);PubChem:(622665);PubMed;ZINC bio:(ZINC00157300)	270402	269.13898	563.165	5708_sirius_5988	5988
-2023	1	1	1	1	0.4328907067275305	-164.59647168799083	0.9999999999999999	114.34909495602516	C22H35NO2	[M + H]+	FMPNFDSPHNUFOS	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3	Himbacine	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	5.0	1205;73392;5702552;5281825;5351501;6436265;9863015;12310489;9968046;10360219;11882237;11886859;11886860;11886861;11886862;42618494;44299564;44299589;44299616;44302812;44329347;44392936;53807286;53298483;59107810;59110445;59891021;59891022;71162045;90703001;90923862;92220507;92220508;90949919;94435756;94435757;91237380;101236222;117687732;118701606;125183180;126485624;130206677;134688507;137359503	SuperNatural:(SN00007466);ZINC bio:(ZINC04098786 ZINC04216478);additional;MeSH:(5281825 5351501 6436265 118701606);PubMed;COCONUT:(CNP0051814 CNP0226828);KNApSAcK:(2343);Natural Products:(UNPD23624);PubChem:(1205 73392 5702552 5281825 5351501 6436265 9863015 12310489 9968046 10360219 11882237 11886859 11886860 11886861 11886862 42618494 44299564 44299589 44299616 44302812 44329347 44392936 53807286 53298483 59107810 59110445 59891021 59891022 71162045 90703001 90923862 92220507 92220508 90949919 94435756 94435757 91237380 101236222 117687732 118701606 125183180 126485624 130206677 134688507 137359503);CHEBI:(5720);PubChem class - bio and metabolites;KEGG:(C10598);PubChem class - safety and toxic;Training Set	87613814	346.27418	802.7725	9976_sirius_10683	10683
-2024	1	1	1	1	0.4326015992317905	-109.3775891441853	0.9999999999999999	84.16759630758763	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.2966	794.4986129596131	9891_sirius_10589	10589
-2025	1	1	1	1	0.43252838262438853	-228.22202273154676	0.9999999999999999	115.26786415335194	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.28962	857.5181249999999	10654_sirius_11414	11414
-2026	1	1	3	3	0.4324611476463054	-5.078322305265449	0.9999999999999999	109.66519264411613	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06555	248.68566571041998	1316_sirius_1350	1350
-2027	1	1	1	1	0.4324135101524104	-240.9877592395938	0.9999999999999999	143.33646072714524	C18H27NO4	[M + H]+	GOKXKPBJIGAOMD	InChI=1S/C18H27NO4/c1-2-3-13-23-16-11-9-15(10-12-16)14-19-17(20)7-5-4-6-8-18(21)22/h9-12H,2-8,13-14H2,1H3,(H,19,20)(H,21,22)	7-[(4-butoxyphenyl)methylamino]-7-oxoheptanoate	CCCCOC1=CC=C(C=C1)CNC(=O)CCCCCC(=O)O	2.9000001	3388536;7074927	COCONUT:(CNP0065974 CNP0360915);PubChem:(3388536 7074927);SuperNatural:(SN00066357);ZINC bio:(ZINC04023510)	3153922	322.20209	512.8787500000001	4719_sirius_4912	4912
-2028	1	1	1	1	0.43230328995009526	-376.62107456367335	0.9999999999999999	60.16086838254137	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25003	597.1871093750001	6338_sirius_6682	6682
-2029	1	1	2	2	0.43223923835925887	-16.796188019287577	0.9999999999999999	57.61241961258122	C15H12O7	[M + H]+	VSJCDPYIMBSOKN	InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H	Hydrorobinetin	C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	0.899999976	20399;6708707;17751005;36690361;71775272	SuperNatural:(SN00002488 SN00002489 SN00002490);ZINC bio:(ZINC01689530 ZINC01689531 ZINC01689533);additional;MeSH:(20399);PubMed;NORMAN:(NS00049195);COCONUT:(CNP0275146);KNApSAcK:(8586);Natural Products:(UNPD151928);PubChem:(20399 6708707 17751005 36690361 71775272);PubChem class - safety and toxic;Training Set;KEGG Mine	8661033046	305.0664	218.7623370361328	1006_sirius_1035	1035
-2030	1	2	1	2	0.4322113644336065	-197.73271440869559	0.9155778894472362	48.64926975906139	C27H44O15	[M + H3N + H]+	BQSALWKNICBNHF	InChI=1S/C27H44O15/c1-11(2)5-17(31)41-25-18-12(6-28)3-4-14(18)13(9-37-25)10-38-26-23(36)21(34)24(16(8-30)40-26)42-27-22(35)20(33)19(32)15(7-29)39-27/h9,11-12,14-16,18-30,32-36H,3-8,10H2,1-2H3	null	CC(C)CC(=O)OC1C2C(CCC2C(=CO1)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO	-1.70560384	""	COCONUT:(CNP0236917);KNApSAcK:(10654);Natural Products:(UNPD109019);SuperNatural:(SN00319720)	3178512	626.30313	270.53375	1601_sirius_1642	1642
-2031	1	1	3	3	0.43217543977737577	-30.90529524120509	0.9999999999999999	107.14381862421502	C20H22O6	[M - H4O2 + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	323.12813	1010.846904296875	12864_sirius_13877	13877
-2032	1	1	1	1	0.4321483575234154	-150.13729685200332	0.9999999999999999	76.43558490119523	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28109	748.2088671875	9347_sirius_9992	9992
-2033	1	1	1	1	0.4320967976184577	-204.69200920785244	0.9999999999999999	17.803688834100328	C15H17NO5	[M + Na]+	RETXVYVFAUXRHY	InChI=1S/C15H17NO5/c1-21-12-6-2-10(3-7-12)15(20)16-11(4-8-13(16)17)5-9-14(18)19/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,19)	1-(4-Methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid	COC1=CC=C(C=C1)C(=O)N2C(CCC2=O)CCC(=O)O	1.10000002	124472;133082474;133082475	MeSH:(124472 133082474);PubChem:(124472 133082474 133082475);PubMed	70	314.10066	436.874453125	3679_sirius_3797	3797
-2034	1	1	1	1	0.4319275508619758	-62.63748077965564	0.9999999999999999	38.49566045365248	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.29029	924.1656250000001	11603_sirius_12450	12450
-2035	1	1	1	3	0.43184862652771366	-301.1253602722108	0.9613065326633166	46.68169859547003	C27H29NO6	[M + Na]+	SKUGZRGAYUSNFO	InChI=1S/C27H29NO6/c1-17-22-12-11-21(14-24(22)34-27(32)23(17)13-18-5-3-2-4-6-18)33-16-25(29)28-15-19-7-9-20(10-8-19)26(30)31/h2-6,11-12,14,19-20H,7-10,13,15-16H2,1H3,(H,28,29)(H,30,31)	4-[[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylate	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)NCC3CCC(CC3)C(=O)O)CC4=CC=CC=C4	4.0999999	1771832;1771833	COCONUT:(CNP0049853 CNP0382929);PubChem:(1771832 1771833);SuperNatural:(SN00057719);ZINC bio:(ZINC02117216);additional;Training Set;PubMed	3694658	486.18907	667.6924999999999	7758_sirius_8230	8230
-2036	1	1	1	1	0.4314649078783092	-6.52561345972922	0.9999999999999999	75.91599482625696	C10H16N2O7	[M + H]+	OWQDWQKWSLFFFR	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)	gamma-GLU-GLU	C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N	-4.30000019	558343;92865;453622;7006459;7018227;7018228;11369406;22385882;70698356;88051949;87289628;131675934	HMDB:(11737);SuperNatural:(SN00002827 SN00157327 SN00227010);ZINC bio:(ZINC02242694 ZINC02547582);additional;MeSH:(92865);PubMed;NORMAN:(NS00015098);COCONUT:(CNP0047385 CNP0372751);Natural Products:(UNPD39417);PubChem:(558343 92865 453622 7006459 7018227 7018228 11369406 22385882 70698356 88051949 87289628 131675934);YMDB Mine;CHEBI:(73705 133622 71681 71683);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C05282);Training Set;Biocyc:(GAMMA-GLUTAMYL-D-GLUTAMATE)	51560376686	277.10368	66.58	284_sirius_292	292
-2037	1	1	1	1	0.43125267459483535	-53.79453990960039	0.9999999999999999	55.74900113390911	C19H25NO3	[M + H]+	MIWPBXQTBYPJEF	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2	piperettine	C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.79999995	11141599;85413392;89728367	COCONUT:(CNP0196041);HMDB:(30185);Natural Products:(UNPD69894);PubChem:(11141599 85413392 89728367);SuperNatural:(SN00036762);ZINC bio:(ZINC13838497);PubChem class - bio and metabolites;Training Set;PubMed	19980362	316.19137	567.9617147827148	5767_sirius_6057	6057
-2038	1	1	1	1	0.43114841589924197	-12.854210555679993	0.9999999999999999	69.17804361779251	C26H28O14	[M + H]+	MPUWFKYDUGBWJT	InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2	Vitexin 2''''-O-xyloside	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-1.29999995	11972300;21550785;44257687;44257696;101406315	COCONUT:(CNP0252561);KNApSAcK:(6346);Natural Products:(UNPD103806 UNPD83747 UNPD178661);PubChem:(11972300 21550785 44257687 44257696 101406315);SuperNatural:(SN00169203 SN00398164 SN00385446)	3178514	565.15568	287.496875	1852_sirius_1901	1901
-2039	1	1	1	2	0.4310834343112658	-197.80670145855507	0.763316582914573	49.51830321026479	C25H23NO5	[M + H]+	YFLTXNDZGXSPKY	InChI=1S/C25H23NO5/c1-16(27)26-19-8-10-20(11-9-19)30-15-18-13-17(7-12-23(18)29-2)25-14-22(28)21-5-3-4-6-24(21)31-25/h3-13,25H,14-15H2,1-2H3,(H,26,27)	N-[4-[[2-methoxy-5-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]methoxy]phenyl]acetamide	CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3CC(=O)C4=CC=CC=C4O3)OC	3.5	1789250;1789252;3302894	COCONUT:(CNP0368474);PubChem:(1789250 1789252 3302894);SuperNatural:(SN00060596 SN00060595);ZINC bio:(ZINC02134216 ZINC02134218)	3153922	418.16577	680.45	8124_sirius_8642	8642
-2040	1	1	2	2	0.4308753474151449	-28.514796476660866	0.9999999999999999	150.5760508476128	C19H30O8	[M + H]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	387.20216	258.01070312499996	1421_sirius_1458	1458
-2041	1	1	1	1	0.43038240693756996	-76.24496676379239	0.05879396984924623	63.383208545601875	C17H15NO3	[M + H]+	NWARFCHBQFFBGZ	InChI=1S/C17H15NO3/c1-20-15-8-7-11(10-16(15)21-2)9-13-12-5-3-4-6-14(12)18-17(13)19/h3-10H,1-2H3,(H,18,19)	3-(3,4-dimethoxybenzylidene)indolin-2-one	COC1=C(C=C(C=C1)C=C2C3=CC=CC=C3NC2=O)OC	2.79999995	727476;727477;373706	COCONUT:(CNP0397408);PubChem:(727476 727477 373706);SuperNatural:(SN00085679);ZINC bio:(ZINC12339627)	3153922	282.11291	659.3312628173828	7588_sirius_8042	8042
-2042	1	2	1	1	0.4303119247284172	-59.81059867118663	0.9999999999999999	77.37442246804873	C9H16O9	[M + H3N + H]+	DDXCFDOPXBPUJC	InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)	mannosylglycerate	C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O	-3.0999999	656416;443262;5460194;9814004;25202898;46199512;46199513;46878394;53262367;57605158;57605159;70890994;71312248;91200610;101926806;134610731;134610738;134610742;135130451;135130452;135130461;135130469;135134726;135134729	COCONUT:(CNP0103360 CNP0224061);Natural Products:(UNPD156756 UNPD164446 UNPD181506 UNPD116056);PubChem:(656416 443262 5460194 9814004 25202898 46199512 46199513 46878394 53262367 57605158 57605159 70890994 71312248 91200610 101926806 134610731 134610738 134610742 135130451 135130452 135130461 135130469 135134726 135134729);SuperNatural:(SN00313803 SN00311515 SN00243208 SN00317509);CHEBI:(15847 62510 62509 57541 141585);PubChem class - bio and metabolites;MeSH:(443262 5460194 46878394 101926806);KEGG:(C19792 C11544);Plantcyc:(2-O-ALPHA-MANNOSYL-D-GLYCERATE CPD-9190);PubMed;Biocyc:(CPD-9190 2-O-ALPHA-MANNOSYL-D-GLYCERATE)	20089190	286.11379	64.516875	252_sirius_260	260
-2043	1	1	1	1	0.43027875006855376	-112.23801436703343	0.9999999999999999	72.38723902043381	C21H24N2O4	[M + H]+	FFTINBDACAAKDI	InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24)	Oprea1_837078	CC1=C(C2=C(N1)C=CC(=C2)OC)CCNC(=O)C3=CC(=C(C=C3)OC)OC	3.5999999	1272686	COCONUT:(CNP0010047);Training Set;PubChem:(1272686)	2113538	369.18149	361.845	2911_sirius_2996	2996
-2044	1	1	2	2	0.43010574124831497	-43.149675350885836	0.9999999999999999	192.19360188689672	C18H35NO2	[M + H]+	RTQVJTLVVBJRJG	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3	sphingadiene	CCCCCCCCCC=CCCC=CC(C(CO)N)O	4.4000001	11220228;11993697;25202784;25245532;70682641;71296149;101262463;101768097;101768099;101340835;101354273;123236216;129824350;138319256	COCONUT:(CNP0217511);Natural Products:(UNPD100935 UNPD30122);PubChem:(11220228 11993697 25202784 25245532 70682641 71296149 101262463 101768097 101768099 101340835 101354273 123236216 129824350 138319256);SuperNatural:(SN00256903 SN00344082);CHEBI:(72800 72758);Plantcyc:(CPD-8427);PubMed;Biocyc:(CPD-22079 CPD-8427)	3311714	298.27481	651.2825	7508_sirius_7962	7962
-2045	1	1	1	1	0.4300910471042742	-163.25447941476153	0.9999999999999999	97.41501504771989	C22H34O12	[M + H]+	LFAZJMJJLQUOPK	InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3	jasminoside R	CC1=C(C(CC=C1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.70000005	45783213;51694529;51694530;51694531;51694532;71552546;124905098;124905099;124905100;124905101	COCONUT:(CNP0155125);Natural Products:(UNPD227202);PubChem:(45783213 51694529 51694530 51694531 51694532 71552546 124905098 124905099 124905100 124905101);SuperNatural:(SN00034444 SN00034441 SN00034443 SN00034442);ZINC bio:(ZINC35465921 ZINC35465924 ZINC35465927 ZINC35465929);additional;Training Set;PubMed	3727426	491.21314	260.14	1443_sirius_1481	1481
-2046	1	1	1	2	0.4300672818353909	-38.01830598323048	0.9999999999999999	123.37629711142354	C23H41O7P	[M + H]+	LZSKMXWVALYCLG	InChI=1S/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,22,24H,2-5,8,11,14-21H2,1H3,(H2,26,27,28)	1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphate	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)O)O	4.9000001	52929761;87978475	HMDB:(62313 114759);PubChem:(52929761 87978475);PubChem class - bio and metabolites	16777226	461.26703	786.6326147460939	9834_sirius_10528	10528
-2047	1	1	1	1	0.43004138954084176	-141.351012664409	0.9999999999999999	64.79398240421725	C11H7NO3	[M + H]+	HBGZBVPXPDNXOV	InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2	N-(Propargyloxy)phthalimide	C#CCON1C(=O)C2=CC=CC=C2C1=O	1.26168394	78357	NORMAN:(NS00049446);PubChem class - safety and toxic;PubChem:(78357)	67371010	202.05011	262.96070019733804	1469_sirius_1507	1507
-2048	1	1	1	1	0.4298674155731267	-27.985430684811956	0.9999999999999999	68.02612766695276	C10H12O5	[M + H]+	ZMXJAEGJWHJMGX	InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3	bmse010225	COC1=CC(=CC(=C1O)OC)C(=O)OC	1.28116345	70164;131866592	SuperNatural:(SN00397054);ZINC bio:(ZINC00394334);MeSH:(70164);PubMed;NORMAN:(NS00004670);COCONUT:(CNP0188664);KNApSAcK:(32014);Natural Products:(UNPD124783);PubChem:(70164 131866592);YMDB Mine;CHEBI:(45820);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	43037024374	213.07612	261.175	1444_sirius_1482	1482
-2049	1	1	1	1	0.4295174397859359	-90.59146711760596	0.9999999999999999	75.4167549945905	C25H24O14	[M + H]+	PLQBKZOSLQNLOX	InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)	Luteolin 3''-methyl ether 7-malonylglucoside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O	0.600000024	44258201;74977711;131752190	COCONUT:(CNP0292649);HMDB:(37455);Natural Products:(UNPD77186);PubChem:(44258201 74977711 131752190);SuperNatural:(SN00230932);PubChem class - bio and metabolites;KEGG Mine	8609890314	549.12456	338.76046875	2593_sirius_2671	2671
-2050	1	1	1	1	0.42950229764007436	-127.2427940318366	0.9999999999999999	57.137449118525325	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28091	683.1757699508298	8176_sirius_8708	8708
-2051	1	1	1	1	0.42924266111391446	-50.274759685330466	0.9999999999999999	78.42345097263293	C13H16O8	[M + Na]+	TZPBMNKOLMSJPF	InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)	Salicylic acid glucoside	C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.886560917	151505;4596190;7099939;7099940;7099941;7099942;7099943;7099944;7099945;7099946;54341953;54341952;101395340;139209098	HMDB:(41271);SuperNatural:(SN00128625 SN00259716);ZINC bio:(ZINC04104822 ZINC08380132 ZINC08380134 ZINC08380136 ZINC08380138);MeSH:(151505 4596190 7099940);Plantcyc:(CPD-12628);PubMed;COCONUT:(CNP0161021 CNP0303673);Natural Products:(UNPD60162);PubChem:(151505 4596190 7099939 7099940 7099941 7099942 7099943 7099944 7099945 7099946 54341953 54341952 101395340 139209098);CHEBI:(87766);PubChem class - bio and metabolites;Biocyc:(CPD-12628)	20097134	323.07462	216.20583984375	971_sirius_998	998
-2052	1	1	1	1	0.42918059948521126	-274.9221959224294	0.9999999999999999	73.85645316870551	C28H29NO7	[M + H]+	NMSWRVWDNXRBCV	InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32)	4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic Acid	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C=C4)OC)OC)OCC	4.30000019	1292902;1292905;2948248	COCONUT:(CNP0107448 CNP0377490);PubChem:(1292902 1292905 2948248);SuperNatural:(SN00084351 SN00084352);PubMed;ZINC bio:(ZINC09849442 ZINC09849444)	3153986	492.2024	538.0699999999999	5256_sirius_5490	5490
-2053	1	1	3	3	0.429034564477827	-53.00447288637119	0.9999999999999999	42.88936603602806	C14H17NO7	[M + H]+	NVLTYOJHPBMILU	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2	Dhurrin	C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O	-0.899999976	107721;161355;4475719;5318256;12312945;22524280;133612500	HMDB:(30704 60471);ZINC bio:(ZINC04095731 ZINC04096638);MeSH:(107721 161355);Plantcyc:(CPD-1042 CPD-1103);PubMed;NORMAN:(NS00031982);COCONUT:(CNP0276082);KNApSAcK:(1442);Natural Products:(UNPD83035 UNPD110857 UNPD160563);PubChem:(107721 161355 4475719 5318256 12312945 22524280 133612500);CHEBI:(16267 27826);PubChem class - bio and metabolites;KEGG:(C01855 C05143);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1042 CPD-1103)	86436222	312.10855	93.773125	542_sirius_553	553
-2054	1	1	1	2	0.4289276931998943	-104.35830209595593	0.9849246231155779	25.8609669832025	C16H27NO	[M + Na]+	UAIYHWLHQSKQLW	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3	null	CCCCCCCC=CC=CC(=O)N1CCCC1	4.80000019	10999431	COCONUT:(CNP0115800);HMDB:(38841);KNApSAcK:(31479);Natural Products:(UNPD23688);PubChem:(10999431);SuperNatural:(SN00381487);CHEBI:(70093);PubChem class - bio and metabolites;PubMed	19955834	272.19881	799.4339853594545	9944_sirius_10651	10651
-2055	1	1	1	1	0.42886248863787263	-117.12764782239793	0.9999999999999999	58.568684848242825	C21H30O13	[M + H]+	WYPQGZFDILIDMN	InChI=1S/C21H30O13/c22-4-10(9-1-2-11-12(3-9)32-8-31-11)6-29-21-19(28)17(26)16(25)14(34-21)7-30-20-18(27)15(24)13(5-23)33-20/h1-3,10,13-28H,4-8H2	null	C1OC2=C(O1)C=C(C=C2)C(CO)COC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O	-2.70000005	46210862;102284481	COCONUT:(CNP0124323);Natural Products:(UNPD80556);PubChem:(46210862 102284481);SuperNatural:(SN00384918)	3178498	491.17633	269.03499999999997	1574_sirius_1615	1615
-2056	1	1	1	1	0.4285961595265807	-10.988779371779717	0.9999999999999999	75.37133562527649	C26H28O14	[M + H]+	MPUWFKYDUGBWJT	InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2	Vitexin 2''''-O-xyloside	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-1.29999995	11972300;21550785;44257687;44257696;101406315	COCONUT:(CNP0252561);KNApSAcK:(6346);Natural Products:(UNPD103806 UNPD83747 UNPD178661);PubChem:(11972300 21550785 44257687 44257696 101406315);SuperNatural:(SN00169203 SN00398164 SN00385446)	3178514	565.15558	289.797160287872	1899_sirius_1948	1948
-2057	1	1	1	1	0.4285735183517742	-83.90513843741189	0.9999999999999999	82.95770378127762	C13H14O4	[M + H]+	OLBAYJUQWFSQAY	InChI=1S/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3	4-Allylcatechol diacetate	CC(=O)OC1=C(C=C(C=C1)CC=C)OC(=O)C	2.75153971	166872	COCONUT:(CNP0298074);Natural Products:(UNPD224996);PubChem:(166872);PubMed;ZINC bio:(ZINC01220007)	2138178	235.09674	604.2067437893556	6480_sirius_6836	6836
-2058	1	1	1	1	0.42851021253248694	-36.86879625179001	0.9999999999999999	77.8762843327455	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.32136	867.0575	10795_sirius_11566	11566
-2059	1	2	1	4	0.4284584991483175	-155.531670850994	0.2005025125628141	8.682905242410682	C15H16N2O4	[M + Na]+	DKVXYJOFZQHUND	InChI=1S/C15H16N2O4/c1-4-20-15(19)11-7-5-6-9(2)13(11)16-14(18)12-8-10(3)21-17-12/h5-8H,4H2,1-3H3,(H,16,18)	ethyl 3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoate	CCOC(=O)C1=CC=CC(=C1NC(=O)C2=NOC(=C2)C)C	3.0999999	3073013	PubChem:(3073013);PubChem class - safety and toxic	67108866	311.10103	401.51	3347_sirius_3456	3456
-2060	1	1	1	1	0.4284457633646196	-93.03831631751281	0.9999999999999999	142.35309830077756	C19H18O3	[M + H]+	ZOFLFTGJLVVSTA	InChI=1S/C19H18O3/c1-21-17-9-5-7-15(19(17)22-2)12-14-11-10-13-6-3-4-8-16(13)18(14)20/h3-9,12H,10-11H2,1-2H3	2-[(2,3-dimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one	COC1=CC=CC(=C1OC)C=C2CCC3=CC=CC=C3C2=O	4.0	317564;6001622;45049401	PubChem class - safety and toxic;PubChem:(317564 6001622 45049401);PubMed	67108930	295.13346	670.76890625	7878_sirius_8367	8367
-2061	1	1	1	1	0.42837637223480574	-251.3409229727686	0.9999999999999999	58.561242962060305	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26522	658.7727734375	7590_sirius_8044	8044
-2062	1	1	1	1	0.42814874303266	-77.63897201136534	0.9999999999999999	35.02953737050446	C15H16O10	[M + H3N + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	374.10867	214.9459375	969_sirius_996	996
-2063	1	1	1	1	0.42803143870783006	-153.64709644976892	0.9999999999999999	113.5505578921728	C17H21NO5	[M + Na]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	342.13147	544.0865518569947	5345_sirius_5586	5586
-2064	1	1	1	1	0.42778854806061845	-129.95184393106723	0.9999999999999999	94.42215713434601	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13908	409.9175061464309	3428_sirius_3541	3541
-2065	1	1	1	1	0.4276815664457834	-62.595146994200036	0.9999999999999999	45.49757474251744	C26H54O7	[M + H3N + H]+	CMOAVXMJUDBIST	InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3	Tetradecylhexaglycol	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	5.00878906	78833;101363084	NORMAN:(NS00032306);MeSH:(78833);PubChem:(78833 101363084);PubMed	262214	496.42114	972.3031249999999	12378_sirius_13308	13308
-2066	1	1	1	1	0.4276804189506652	-191.8328767968836	0.9999999999999999	40.71403807855787	C15H19NO5	[M + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	294.13418	312.194375	2239_sirius_2298	2298
-2067	1	1	1	1	0.42735159821136015	-295.0851161014291	0.9999999999999999	36.169797830154664	C30H34N2O6	[M + H]+	INAINLMJFHZGIO	InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33)	null	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC	6.80000019	45055303;75088220;92217373	PubChem:(45055303 75088220 92217373);PubChem class - safety and toxic	67108866	519.24962	588.8825	6226_sirius_6564	6564
-2068	1	1	1	1	0.4273068133082413	-320.5222084549322	0.9999999999999999	74.6375305071133	C29H31NO8	[M + H]+	YUHFJTKZTDQSHT	InChI=1S/C29H31NO8/c1-18-23-13-12-22(14-25(23)38-28(33)24(18)15-26(31)35-2)37-27(32)21-10-8-19(9-11-21)16-30-29(34)36-17-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-17H2,1-2H3,(H,30,34)	[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate	CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)C3CCC(CC3)CNC(=O)OCC4=CC=CC=C4)CC(=O)OC	4.0	3766644	COCONUT:(CNP0187123);PubChem:(3766644);SuperNatural:(SN00083115);ZINC bio:(ZINC08952175)	3153922	522.21298	508.2365625	4643_sirius_4830	4830
-2069	1	1	1	1	0.4271568241612687	-101.62642361630891	0.9999999999999999	101.78813855448715	C18H27NO	[M + H]+	HXUDRRKZZBAXQR	InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h14-15,17H,8-13,16H2,1-3H3,(H,19,20)	null	CC#CC#CCCCCCCC=CC(=O)NCC(C)C	5.19999981	86076154	COCONUT:(CNP0255623);Natural Products:(UNPD117594);PubChem:(86076154)	2129922	274.21699	772.3103810139571	9626_sirius_10295	10295
-2070	1	1	1	1	0.42684809577722255	-135.10689907336658	0.9999999999999999	103.05242211628251	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23273	834.0225	10342_sirius_11080	11080
-2071	1	1	1	1	0.4267798175218431	-11.115396818616077	0.9999999999999999	81.19609645775986	C20H39NO2	[M - H2O + H]+	BOWVQLFMWHZBEF	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)	Tocris-1484	CCCCCCCCC=CCCCCCCCC(=O)NCCO	6.30000019	4383;5283454;5353809;24762160;44256598;53394430;71434281;87550000;87738030;91039729;91486339	HMDB:(2088);SuperNatural:(SN00216135);ZINC bio:(ZINC08034993);additional;MeSH:(5283454);PubMed;NORMAN:(NS00013916);COCONUT:(CNP0367242);PubChem:(4383 5283454 5353809 24762160 44256598 53394430 71434281 87550000 87738030 91039729 91486339);CHEBI:(71466);PubChem class - bio and metabolites;KEGG:(C20792);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-20398)	87845230	308.29537	941.495	11885_sirius_12761	12761
-2072	1	1	1	1	0.4266933021978868	-120.36815095722257	0.9999999999999999	54.92599512009643	C13H17NO2	[M + H]+	ZMVSVQMWFTZSJQ	InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)	1-Benzyl-Isonipecotic Acid	C1CN(CCC1C(=O)O)CC2=CC=CC=C2	-0.5	4714983;7015644;18174520	PubChem:(4714983 7015644 18174520);PubChem class - safety and toxic	67108866	220.13361	369.10329517364505	2991_sirius_3079	3079
-2073	1	1	3	3	0.426613004070027	-38.40538666991333	0.9999999999999999	205.6229038026264	C13H20O3	[M - H2O + H]+	KPQMCAKZRXOZLB	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3	Vomifoliol	CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C	0.5	439566;440244;5280462;5280654;5460369;10537120;12444927;11229837;11816951;71587541;71587542;76959092;101406421;101482402;101482403;131616066;137705650	PubChem class - food;SuperNatural:(SN00006884 SN00006885 SN00006886 SN00006863);ZINC bio:(ZINC04095719 ZINC04096338 ZINC04096339 ZINC04096340);MeSH:(440244 5280462 5280654 11816951 137705650);PubMed;COCONUT:(CNP0229898);KNApSAcK:(29834);Natural Products:(UNPD37747 UNPD222030 UNPD95592 UNPD128787 UNPD225670 UNPD212079);PubChem:(439566 440244 5280462 5280654 5460369 10537120 12444927 11229837 11816951 71587541 71587542 76959092 101406421 101482402 101482403 131616066 137705650);YMDB Mine;CHEBI:(49164 49162 49156 49160 49158 49161 28258);KEGG:(C04166 C01760);Training Set;Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONOL)	34497161590	207.13839	295.198984375	1955_sirius_2007	2007
-2074	1	1	1	1	0.4261643841324049	-37.578600328771785	0.9999999999999999	128.0261910458557	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.2799	981.8735663066757	12498_sirius_13451	13451
-2075	1	1	1	1	0.42607810066295165	-176.01920414958738	0.9999999999999999	36.52356307751432	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26525	628.5319311523438	7013_sirius_7418	7418
-2076	1	1	1	1	0.4260746904417975	-216.0064524044941	0.9999999999999999	62.175601678179184	C17H21NO4	[M + K]+	BMGISZRUMBTXKH	InChI=1S/C17H21NO4/c1-20-14-10-11-6-4-8-13(19)12(7-5-9-18)15(11)17(22-3)16(14)21-2/h10,12H,4-8H2,1-3H3	4-10-00-04045 (Beilstein Handbook Reference)	COC1=C(C(=C2C(C(=O)CCCC2=C1)CCC#N)OC)OC	2.0	206307	PubChem:(206307);PubChem class - safety and toxic	67108866	342.11029	614.255	6700_sirius_7075	7075
-2077	1	1	1	1	0.4260678306840074	-242.9223865559972	0.9999999999999999	134.63764419579712	C26H40O17	[M + H3N + H]+	ASDOWCHSFUIEHY	InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3	(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	-4.0	16755539;101423409	COCONUT:(CNP0214422);Natural Products:(UNPD180970);PubChem:(16755539 101423409);SuperNatural:(SN00237637);KEGG Mine	8593113090	642.26079	193.95	780_sirius_800	800
-2078	1	1	1	1	0.4260378469061293	-230.29017740888585	0.9999999999999999	68.55194797959224	C16H24N4O4	[M + H]+	ZIZJPRKHEXCVLL	InChI=1S/C16H24N4O4/c21-13-17-9-5-1-3-7-11-19-15(23)20(16(19)24)12-8-4-2-6-10-18-14-22/h1-12H2	1,3-bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione	C(CCCN1C(=O)N(C1=O)CCCCCCN=C=O)CCN=C=O	4.0	90132	PubChem:(90132);NORMAN:(NS00051066)	262146	337.18768	73.455	401_sirius_409	409
-2079	1	1	2	2	0.4257542457946206	-179.57729003888025	0.9999999999999999	79.17929328016886	C17H27NO	[M + H]+	NDUJMZYUYZWLLS	InChI=1S/C17H27NO/c1-3-5-10-15-16(19)11-7-13-17(15)12-6-9-14(18-17)8-4-2/h3-5,10,14-16,18-19H,1-2,6-9,11-13H2	Histrionicotoxin 261	C=CCC1CCCC2(N1)CCCC(C2C=CC=C)O	3.5	5369038;91700822	COCONUT:(CNP0314450);Natural Products:(UNPD73377);PubChem:(5369038 91700822);SuperNatural:(SN00333015)	3178498	262.21694	746.8015625	9316_sirius_9958	9958
-2080	1	1	1	1	0.425638797174775	-355.6162220999411	0.0	109.56800223668378	C35H36N4O8	[M + H]+	BFHJDONSAQBRHB	InChI=1S/C35H36N4O8/c1-7-18-15(3)23(39-34(18)45)11-22-16(4)20(9-10-27(42)43)31(37-22)29-30(35(46)47-6)33(44)28-17(5)24(38-32(28)29)12-25-19(8-2)21(13-40)26(14-41)36-25/h7,11,13-14,16,20,30,36,38H,1,8-10,12H2,2-6H3,(H,39,45)(H,42,43)	null	CCC1=C(NC(=C1C=O)C=O)CC2=C(C3=C(N2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)C(C3=O)C(=O)OC)C	4.54378176	""	COCONUT:(CNP0307456);Natural Products:(UNPD6487)	2129920	641.26205	766.1782421875	9569_sirius_10235	10235
-2081	1	1	1	1	0.42554380439133993	-181.54850342651767	0.9999999999999999	33.09686382296738	C17H19NO5	[M + H]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	318.13459	615.005888671875	6712_sirius_7090	7090
-2082	1	1	1	1	0.42514621107318556	-60.55051850671201	0.9999999999999999	128.87194741674293	C18H23NO3	[M + H]+	AQKACENWDQZESU	InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)	7-Benzo[1,3]dioxol-5-yl-hepta-2,4-dienoic acid isobutyl-amide	CC(C)CNC(=O)C=CC=CCCC1=CC2=C(C=C1)OCO2	4.02044344	637860;643765;78200770	COCONUT:(CNP0117264);Natural Products:(UNPD112338 UNPD18726);PubChem:(637860 643765 78200770);SuperNatural:(SN00294046 SN00143335);CHEBI:(70102);PubMed	3178594	302.17545	640.9884704848442	7290_sirius_7728	7728
-2083	1	1	1	1	0.42504584489688685	-147.39115107830307	0.9999999999999999	69.17783439067294	C22H27NO8	[M + H]+	OEUGQYOMKCJJLJ	InChI=1S/C22H27NO8/c24-10-18-19(27)20(28)21(29)22(31-18)30-13-3-1-11(2-4-13)7-15-14-9-17(26)16(25)8-12(14)5-6-23-15/h1-4,8-9,15,18-29H,5-7,10H2	(2S,3R,4S,5S,6R)-2-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O	0.400000006	9889072;11743583;44273112;71717830;102335359	COCONUT:(CNP0306053);Natural Products:(UNPD63174);PubChem:(9889072 11743583 44273112 71717830 102335359);SuperNatural:(SN00225742);PubMed	3178562	434.18179	244.06048385759817	1246_sirius_1278	1278
-2084	1	1	1	1	0.4248971690602124	-183.93047698006546	0.9999999999999999	99.94196007667104	C16H10N2O5	[M + H]+	PWZWHCDOYSVJMU	InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21)	null	C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	2.5999999	46846127	COCONUT:(CNP0351827);MeSH:(46846127);Natural Products:(UNPD204462);PubChem:(46846127);PubMed	2129990	311.06701	289.94554048480893	1884_sirius_1933	1933
-2085	1	1	3	3	0.42482327201202974	-175.55913867790488	0.9999999999999999	166.9328976102186	C21H41NO3	[M - H4O2 + H]+	LGDVTFHRZXBSJM	InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-20(18-23)19-24/h9-10,20,23-24H,2-8,11-19H2,1H3,(H,22,25)	9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)ethyl]-, (9Z)-	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)CO	5.69999981	10021126;44183838;71404344	MeSH:(44183838);PubChem:(10021126 44183838 71404344);PubMed	70	320.29518	952.196715927124	12038_sirius_12930	12930
-2086	1	1	1	1	0.42480016464996345	-107.24352688851478	0.9999999999999999	33.89656485805306	C12H13NO5	[M - H2O + H]+	SVFKZPQPMMZHLZ	InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	Oprea1_559484	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O	0.300000012	562665;13958181;73903885	COCONUT:(CNP0003661);HMDB:(29355);PubChem:(562665 13958181 73903885);ZINC bio:(ZINC13373496 ZINC13373497);PubChem class - bio and metabolites;PubMed	18882634	234.07644	281.04332275390624	1742_sirius_1787	1787
-2087	1	1	1	1	0.4246568765111192	-109.71365283408248	0.9999999999999999	113.69003943162409	C26H38O12	[M + H3N + H]+	NWJVERSQVLPTOS	InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3	(5Z,9E,11aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one	CC1=CCCC(=CCC2=C(C(=O)OC2C1)C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O	-2.0999999	11526742;20111695;76763775	COCONUT:(CNP0333164);KNApSAcK:(41839);Natural Products:(UNPD98742);PubChem:(11526742 20111695 76763775);SuperNatural:(SN00375763);PubMed	3178578	560.27152	341.739656366948	2617_sirius_2696	2696
-2088	1	1	1	1	0.4246259857968968	-113.02694991813419	0.9999999999999999	58.21376434911653	C12H17NO6	[M + H]+	MIAKOEWBCMPCQR	InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2	AmbotzGBB1271	C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O	-0.97775048	1685;88702;96725;122647;445340;13384611;13384613;18642957;22827183;26470546;25323020;24801898;24801899;24801900;29971865;34365241;38989237;40426987;40426988;40467931;45038147;44140942;44140943;46780337;46780339;54073396;59651250;66509217;66509218;92209631;90398958;93981410;89494748;94029786;94029787;101062811;124302044;134694227;132276291;139024744	COCONUT:(CNP0339819);Natural Products:(UNPD81257);PubChem:(1685 88702 96725 122647 445340 13384611 13384613 18642957 22827183 26470546 25323020 24801898 24801899 24801900 29971865 34365241 38989237 40426987 40426988 40467931 45038147 44140942 44140943 46780337 46780339 54073396 59651250 66509217 66509218 92209631 90398958 93981410 89494748 94029786 94029787 101062811 124302044 134694227 132276291 139024744);SuperNatural:(SN00385468);CHEBI:(63030);ZINC bio:(ZINC02046841 ZINC02539694 ZINC03870958 ZINC03870959 ZINC05420865 ZINC05933321 ZINC12503321 ZINC12503323 ZINC13545412);PubChem class - bio and metabolites;MeSH:(88702 96725 122647);PubMed;Biocyc:(CPD-22526 CPD-22525)	19966054	272.11341	59.9834375	133_sirius_141	141
-2089	1	1	1	1	0.4246242331157412	-95.90539602671953	0.9999999999999999	178.4569203630661	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18583	671.0653577770292	7901_sirius_8393	8393
-2090	1	1	1	1	0.42456444773404334	-45.519515997955516	0.9999999999999999	178.19569729510286	C22H26O7	[M - H2O + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	385.16522	602.244814453125	6433_sirius_6783	6783
-2091	1	1	1	1	0.42453518396111717	-72.38433570036977	0.9999999999999999	108.02599827669422	C19H28O10	[M + H3N + H]+	ZRGXCWYRIBRSQA	InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	2-Phenylethyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-2.20000005	131129;14704521;52325692;52325693;52325694;52325695;101714791;102397351;124905186;124905187;124905188;124905189	HMDB:(41274);SuperNatural:(SN00039260 SN00240283 SN00039263 SN00039262 SN00298801 SN00039261);ZINC bio:(ZINC49600052 ZINC49600055 ZINC49600056 ZINC49600058);additional;MeSH:(131129);Plantcyc:(CPD-14735);PubMed;COCONUT:(CNP0148741);KNApSAcK:(36505);Natural Products:(UNPD101197 UNPD125865);PubChem:(131129 14704521 52325692 52325693 52325694 52325695 101714791 102397351 124905186 124905187 124905188 124905189);CHEBI:(136550);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14735)	20637822	434.20275	340.9908911895752	2631_sirius_2710	2710
-2092	1	1	3	3	0.42431910666638617	-91.51806514588766	0.9999999999999999	115.0844630338672	C25H32O8	[M + H3N + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	478.24375	673.83814453125	7963_sirius_8465	8465
-2093	1	1	1	1	0.4242958114055823	-145.59477369281726	0.9999999999999999	63.33818536430852	C10H12N2O4	[M + H]+	BBKYXHDUYXDDMX	InChI=1S/C10H12N2O4/c13-9(14)5-11-7-2-1-3-8(4-7)12-6-10(15)16/h1-4,11-12H,5-6H2,(H,13,14)(H,15,16)	2-[3-(carboxymethylamino)anilino]acetic acid	C1=CC(=CC(=C1)NCC(=O)O)NCC(=O)O	0.344699383	2749835;7053485	COCONUT:(CNP0066873);PubChem:(2749835 7053485);SuperNatural:(SN00123814);ZINC bio:(ZINC03845248)	3153922	225.08754	67.11406250000002	303_sirius_311	311
-2094	1	1	1	1	0.42422235378569967	-197.55713744814756	0.0	60.3507284861809	C16H16N2O5	[M + H]+	NHBHUPPOSSJZSN	InChI=1S/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)	H3dmbshz	COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC=C2O	2.5	795700	PubChem:(795700);CHEBI:(52611)	34	317.11368	189.7637109375	757_sirius_777	777
-2095	1	3	1	5	0.4239926792480067	-295.0093226052551	0.14271356783919598	87.9750423258163	C33H46O8	[M + K]+	ZMTLBTKCQSEZKJ	InChI=1S/C33H46O8/c1-4-5-7-10-23(15-22-13-14-27(35)31(16-22)38-3)29-19-26(39-21(2)34)20-30(41-29)24-17-28(36)33(37)32(18-24)40-25-11-8-6-9-12-25/h13-14,16-18,23,25-26,29-30,35-37H,4-12,15,19-20H2,1-3H3	null	CCCCCC(CC1=CC(=C(C=C1)O)OC)C2CC(CC(O2)C3=CC(=C(C(=C3)OC4CCCCC4)O)O)OC(=O)C	7.48416471	""	COCONUT:(CNP0272329);SuperNatural:(SN00175449)	3145728	609.28129	367.00015625000003	2967_sirius_3055	3055
-2096	1	1	1	1	0.4239419923504751	-50.259253582293276	0.9999999999999999	286.85862597921476	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08111	637.77625	7230_sirius_7662	7662
-2097	1	1	1	1	0.42392514858537306	-160.67531028577758	0.9999999999999999	143.74089186935197	C17H25NO	[M + H]+	AMSXTZUCNOKUEN	InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2	3-Hydroxyphencyclidine	C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3	4.20384502	133277	MeSH:(133277);PubChem:(133277);PubMed;KEGG Mine	8589934662	260.20112	772.5496874999999	9641_sirius_10310	10310
-2098	1	1	1	2	0.4238440320667966	-317.54842421795223	0.9663316582914573	38.476791775603175	C26H27NO9	[M + H]+	XDXDZDZNSLXDNA	InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3	Idamycin	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	0.799211323	3685;42594;42890;151582;151583;3042870;10006064;15573184;15573186;15573188;15573189;15573190;15573192;15573195;29982236;29982239;60060492;58649029;58789983;58984298;58076509;58300583;67176143;68022661;68028767;69964959;71627427;71627428;70687154;71296909;90659160;92209285;92209286;92209287;92209288;89728273;93622047;117987042;124094061;124870303;124870304;124870305;124870306;129012220;129396004;134694237;139025190;137705738	HMDB:(15308);SuperNatural:(SN00316674);ZINC bio:(ZINC03920266 ZINC22061342 ZINC22061345 ZINC40555045 ZINC40555047);additional;MeSH:(3685 42890 134694237);PubMed;NORMAN:(NS00004876);COCONUT:(CNP0188547);Natural Products:(UNPD116965);PubChem:(3685 42594 42890 151582 151583 3042870 10006064 15573184 15573186 15573188 15573189 15573190 15573192 15573195 29982236 29982239 60060492 58649029 58789983 58984298 58076509 58300583 67176143 68022661 68028767 69964959 71627427 71627428 70687154 71296909 90659160 92209285 92209286 92209287 92209288 89728273 93622047 117987042 124094061 124870303 124870304 124870305 124870306 129012220 129396004 134694237 139025190 137705738);CHEBI:(94972 93496 42068);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-15814)	121432174	498.17637	574.0025	5876_sirius_6175	6175
-2099	1	1	1	1	0.4236560683870953	-94.6808815327313	0.9999999999999999	53.30430604367237	C18H13NO4	[M + H]+	QBHRSPJCSJXYCI	InChI=1S/C18H13NO4/c1-21-13-4-2-11(3-5-13)18(20)17-14-9-16-15(22-10-23-16)8-12(14)6-7-19-17/h2-9H,10H2,1H3	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4	3.5999999	11438218	COCONUT:(CNP0322517);Natural Products:(UNPD84178);PubChem:(11438218);SuperNatural:(SN00143366)	3178498	308.09218	540.9110258483887	5295_sirius_5531	5531
-2100	1	1	1	1	0.4234506801720391	-110.06328832853177	0.9999999999999999	216.104168947295	C19H27NO	[M + H]+	YTSLRISRIBSKGG	InChI=1S/C19H27NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h4-5,10-11,13,16H,2-3,8-9,12,14-15,17-18H2,1H3	(2E,4E,10Z)-1-piperidin-1-yltetradeca-2,4,10-trien-8-yn-1-one	CCCC=CC#CCCC=CC=CC(=O)N1CCCCC1	4.5999999	21681003	COCONUT:(CNP0233871);Natural Products:(UNPD194682 UNPD83935);PubChem:(21681003)	2129922	286.21712	748.125	9345_sirius_9990	9990
-2101	1	1	2	2	0.42333147287152256	-196.91451068541588	0.9999999999999999	46.83405680741451	C16H23NO6	[M - H2O + H]+	MPTXLVRHYGBOQY	InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)	Cetrenel	COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O	1.70000005	30627;1558703	NORMAN:(NS00026868);COCONUT:(CNP0090486);PubChem:(30627 1558703);SuperNatural:(SN00002569);CHEBI:(135388);ZINC bio:(ZINC01759558);PubMed	3416162	308.15005	467.0509375	4108_sirius_4250	4250
-2102	1	1	1	1	0.42300608302808407	-150.25268274620342	0.9999999999999999	76.2592220806648	C11H7NO3	[M + H3N + H]+	NHECGRVSXQNMTF	InChI=1S/C11H7NO3/c1-2-9(13)12-10(14)7-5-3-4-6-8(7)11(12)15/h2-6H,1H2	2-prop-2-enoylisoindole-1,3-dione	C=CC(=O)N1C(=O)C2=CC=CC=C2C1=O	1.04076385	2755280	COCONUT:(CNP0041896);PubChem:(2755280);SuperNatural:(SN00127827);PubMed;ZINC bio:(ZINC03851726)	3153986	219.07701	237.4515551185608	1210_sirius_1241	1241
-2103	1	1	1	1	0.4229378623258218	-73.84526405492241	0.9999999999999999	127.66718562464106	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22822	569.5440625000001	5787_sirius_6080	6080
-2104	1	1	1	1	0.4229305368564639	-410.3931126291158	0.9999999999999999	89.84000379296558	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28017	834.766005859375	10341_sirius_11079	11079
-2105	1	1	1	1	0.4225767574464584	-70.15247006562176	0.9999999999999999	141.26844449142595	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26413	924.705283124486	11633_sirius_12482	12482
-2106	1	1	1	5	0.42255578816044803	-665.5661385188853	0.4407035175879397	61.0577528671173	C38H55NO12	[M + H]+	IMCGMVIMVXLAEM	InChI=1S/C38H55NO12/c1-4-5-6-7-11-33(44)50-35-34(45)32(23-39-22-24(2)42)49-38(47)36(35)51-37(46)29(19-26-12-13-30(43)31(20-26)48-3)21-28(15-17-41)27-10-8-9-25(18-27)14-16-40/h8-10,12-13,18-20,24,28,32,34-36,38-43,45,47H,4-7,11,14-17,21-23H2,1-3H3/p+1	null	CCCCCCC(=O)OC1C(C(OC(C1OC(=O)C(=CC2=CC(=C(C=C2)O)OC)CC(CCO)C3=CC=CC(=C3)CCO)O)C[NH2+]CC(C)O)O	0.0	""	COCONUT:(CNP0162928 CNP0201084);SuperNatural:(SN00174570)	3145728	718.38063	355.47875	2816_sirius_2899	2899
-2107	1	1	1	1	0.4225270056628488	-18.119617438424942	0.9999999999999999	51.10678102392424	C13H10O5	[M + H]+	AOJWDTJDEGSHOA	InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H	iriflophenone	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O	2.4000001	11311158	COCONUT:(CNP0372858);KNApSAcK:(42626);Natural Products:(UNPD177342);PubChem:(11311158);SuperNatural:(SN00301099);MeSH:(11311158);PubMed	3178582	247.06033	208.15375	914_sirius_940	940
-2108	1	1	1	1	0.4224346431482379	-97.92778679103743	0.9999999999999999	185.58048449075793	C21H22O5	[M + H]+	UIWUAELYQAENKN	InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3	6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4	4.5	51136584;52326143;52326144;52326145;52326146;53438828;131751072	COCONUT:(CNP0198932);HMDB:(30716);Natural Products:(UNPD32946 UNPD100188 UNPD222339);PubChem:(51136584 52326143 52326144 52326145 52326146 53438828 131751072);SuperNatural:(SN00039439 SN00039438 SN00039436 SN00039437);ZINC bio:(ZINC49601694 ZINC49601697 ZINC49601699 ZINC49601700);additional;PubChem class - bio and metabolites;Training Set	20504586	355.1548	712.6972512067925	8718_sirius_9300	9300
-2109	1	1	1	1	0.4218605958716506	-212.7090370038063	0.9999999999999999	110.36570865036171	C16H14N2O5	[M + H]+	XGHKZYBUOLPQDC	InChI=1S/C16H14N2O5/c19-16(9-11-3-1-2-4-13(11)18(20)21)17-12-5-6-14-15(10-12)23-8-7-22-14/h1-6,10H,7-9H2,(H,17,19)	CBKinase1_002879	C1COC2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3[N+](=O)[O-]	2.20000005	888322	PubChem:(888322);PubMed;CHEBI:(108344)	98	315.09826	90.79853515625001	537_sirius_548	548
-2110	1	1	1	1	0.42186026604564525	-231.4671947174104	0.9999999999999999	77.89603292480082	C18H25NO4	[M + H]+	GEEPNTZOILYESY	InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3	Oprea1_061369	COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC	1.89999998	802312	COCONUT:(CNP0394184);PubChem:(802312);SuperNatural:(SN00044807);PubMed;ZINC bio:(ZINC00309925)	3153986	320.18612	495.63423828124996	4497_sirius_4667	4667
-2111	1	1	3	3	0.42164032969845167	-43.14653923970096	0.9999999999999999	90.38940253177245	C20H24O6	[M - H4O2 + H]+	MHXCIKYXNYCMHY	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3	Lariciresinol	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O	2.4000001	134203;332427;15560084;15560085;10406218;23815394;25203538;56849968;56850102;56850103	SuperNatural:(SN00143295 SN00297835 SN00376063 SN00001863);ZINC bio:(ZINC00900145 ZINC04098820);MeSH:(332427 23815394);Plantcyc:(CPD-8907 CPD-8908);PubMed;COCONUT:(CNP0193057);KNApSAcK:(602);Natural Products:(UNPD171424 UNPD37191 UNPD29649 UNPD43010);PubChem:(134203 332427 15560084 15560085 10406218 23815394 25203538 56849968 56850102 56850103);CHEBI:(67246 67244);PubChem class - bio and metabolites;KEGG:(C20454 C10646);PubChem class - safety and toxic;Biocyc:(CPD-8907 CPD-8908)	87206262	325.1439	445.367412109375	3847_sirius_3972	3972
-2112	1	1	2	2	0.4214762957449806	-98.99341990192302	0.9999999999999999	136.13573737572648	C14H18O4	[M + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	251.12797	563.7381250000001	5713_sirius_5993	5993
-2113	1	1	3	3	0.42139760563875883	-88.74778082257872	0.9999999999999999	74.49475978154376	C23H43NO2	[M + H]+	YTGCTUPAVSDGRB	InChI=1S/C23H43NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h2-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCCCC(=O)N1CCCCC1	6.98245907	""	COCONUT:(CNP0213997);Natural Products:(UNPD173892);SuperNatural:(SN00353157)	3178496	366.33705	968.73125	12311_sirius_13233	13233
-2114	1	1	2	2	0.4212565717924381	-256.3836842315818	0.9999999999999999	43.09179981154532	C27H26O7	[M + H]+	SFPDWGMACFHDCC	InChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3	null	CC(=O)OCC1C(OC2=C1C=CC3=C2CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC	4.76135302	""	COCONUT:(CNP0401200);SuperNatural:(SN00161504)	3145728	463.17541	488.63375	4391_sirius_4556	4556
-2115	1	1	1	1	0.42034415955609744	-121.25698053978478	0.9999999999999999	57.87886982314797	C11H9N3O2	[M + H]+	XBDUZBHKKUFFRH	InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)	Oprea1_638286	C1=CC=C(C=C1)C(=O)NC2=CC=NC(=O)N2	0.300000012	309343;11031337;136365942	COCONUT:(CNP0326649);PubChem class - safety and toxic;PubChem:(309343 11031337 136365942);PubMed	69206082	216.0773	277.59907592773436	1694_sirius_1736	1736
-2116	1	1	3	3	0.420310092307421	-5.345905968677483	0.9999999999999999	86.24444785285964	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06559	284.5693103027344	1796_sirius_1843	1843
-2117	1	1	1	1	0.42005385828157904	-166.73994647829	0.9999999999999999	129.215640822738	C19H28O11	[M + H3N + H]+	LLEMMFPELBNINR	InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2	Benzyl gentiobioside	C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.17968249	4155678;6453389;66961119;71716040;90470153;102412719;133562200	COCONUT:(CNP0298927);HMDB:(41515);Natural Products:(UNPD88891);PubChem:(4155678 6453389 66961119 71716040 90470153 102412719 133562200);SuperNatural:(SN00163157 SN00259125);additional;PubChem class - bio and metabolites;MeSH:(4155678 6453389 133562200);Training Set;PubMed	20496462	450.1977	394.70125	3268_sirius_3368	3368
-2118	1	5	1	4	0.42003578521899143	-276.9310389029296	0.15175879396984923	42.51176627546573	C34H38N2O10	[M + Na]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	657.24208	559.9330078125	5652_sirius_5929	5929
-2119	1	1	1	1	0.4199258790349673	-226.65434408395984	0.0	31.618560725974195	C29H38N2O6	[M + H]+	PTDCUENKRVJVCQ	InChI=1S/C29H38N2O6/c1-18(2)17-37-22-11-10-21(15-19(22)3)27(32)25-26(20-9-12-23(35-6)24(16-20)36-7)31(29(34)28(25)33)14-8-13-30(4)5/h9-12,15-16,18,26,32H,8,13-14,17H2,1-7H3	Oprea1_488716	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC(=C(C=C3)OC)OC)O)OCC(C)C	5.0	1168822;1168826;3148740;4758721;5768397;4431291;6108623;5448888;5448889	PubChem:(1168822 1168826 3148740 4758721 5768397 4431291 6108623 5448888 5448889);COCONUT:(CNP0334547)	2097154	511.28077	646.349140625	7407_sirius_7855	7855
-2120	1	1	1	1	0.4196075542007732	-38.95854363079907	0.9999999999999999	124.60426455320965	C20H27NO3	[M + H]+	PAXQNYHJDFKFEU	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2	4.91886902	25255091	COCONUT:(CNP0275302);HMDB:(33448);Natural Products:(UNPD164720);PubChem:(25255091);SuperNatural:(SN00159018);PubChem class - bio and metabolites;PubMed	19955786	330.20714	713.7123820421989	8790_sirius_9378	9378
-2121	1	2	1	1	0.41956711778287004	-288.1137017999351	0.9999999999999999	24.104558484944306	C31H34N2O7	[M + Na]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	569.22711	623.33	6876_sirius_7269	7269
-2122	1	1	1	1	0.4195394332995064	-322.45954873092353	0.9999999999999999	45.950728663002735	C28H37NO5	[M + H]+	YOQMOYBGVMCQQH	InChI=1S/C28H37NO5/c1-5-31-24-12-9-19(16-25(24)32-6-2)15-23-22-18-27(34-8-4)26(33-7-3)17-21(22)13-14-29(23)28(30)20-10-11-20/h9,12,16-18,20,23H,5-8,10-11,13-15H2,1-4H3	Cyclopropyl-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	CCOC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CC4)OCC)OCC)OCC	5.0999999	1415335;1415336;3806563	COCONUT:(CNP0188738);PubChem:(1415335 1415336 3806563);SuperNatural:(SN00049717 SN00049718);ZINC bio:(ZINC01295604 ZINC01295606)	3153922	468.27505	806.6895312500001	10025_sirius_10737	10737
-2123	1	1	3	3	0.41947582432213915	-31.545198955943057	0.9999999999999999	151.9407185852125	C18H35NO2	[M - H2O + H]+	RTQVJTLVVBJRJG	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3	sphingadiene	CCCCCCCCCC=CCCC=CC(C(CO)N)O	4.4000001	11220228;11993697;25202784;25245532;70682641;71296149;101262463;101768097;101768099;101340835;101354273;123236216;129824350;138319256	COCONUT:(CNP0217511);Natural Products:(UNPD100935 UNPD30122);PubChem:(11220228 11993697 25202784 25245532 70682641 71296149 101262463 101768097 101768099 101340835 101354273 123236216 129824350 138319256);SuperNatural:(SN00256903 SN00344082);CHEBI:(72800 72758);Plantcyc:(CPD-8427);PubMed;Biocyc:(CPD-22079 CPD-8427)	3311714	280.26414	651.63	7507_sirius_7961	7961
-2124	1	1	1	1	0.41943172961985387	-150.44712277535706	0.9999999999999999	62.20611770792138	C14H15NO2	[M + H]+	ZRSPPDNPJCRTRU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2	null	C1CCN(C(=O)C1)C(=O)C=CC2=CC=CC=C2	2.0	12158643;54562801	COCONUT:(CNP0145871);PubChem:(12158643 54562801);PubMed	2097218	230.1179	395.0175	3276_sirius_3376	3376
-2125	1	1	1	1	0.4194307352998103	-104.34183990768344	0.9999999999999999	95.48609015037394	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28097	741.2617124650913	9235_sirius_9870	9870
-2126	1	1	2	2	0.41905526617962047	-84.88076462361012	0.9999999999999999	69.82850048716381	C20H39NO3	[M - H2O + H]+	UEYROBDNFIWNST	InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)	Stearoylglycine	CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O	7.5	95070;122391303	COCONUT:(CNP0111447);HMDB:(13308);PubChem:(95070 122391303);CHEBI:(136623 134041);MeSH:(95070);PubMed	2097262	324.29028	936.29	11803_sirius_12666	12666
-2127	1	1	3	3	0.4190346543506585	-169.1534439195658	0.9999999999999999	150.88022050429782	C22H36O10	[M - H4O2 + H]+	UIUPSHYSTLJURC	InChI=1S/C22H36O10/c1-9(20(29)30-4)11-5-6-22(3)14(7-12(24)10(2)15(22)16(11)25)32-21-19(28)18(27)17(26)13(8-23)31-21/h10-19,21,23-28H,1,5-8H2,2-4H3	null	CC1C(CC(C2(C1C(C(CC2)C(=C)C(=O)OC)O)C)OC3C(C(C(C(O3)CO)O)O)O)O	-0.400000006	101084536	COCONUT:(CNP0223145);Natural Products:(UNPD125399);PubChem:(101084536);SuperNatural:(SN00253078)	3178498	425.21766	369.74875	2994_sirius_3082	3082
-2128	1	1	1	1	0.4189639480107189	-113.53105307864165	0.9999999999999999	72.89623459595092	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.29684	778.9043010139465	9736_sirius_10419	10419
-2129	1	1	3	3	0.41889700233507376	-14.649722156283914	0.9999999999999999	83.79045790487976	C20H26O6	[M - H4O2 + H]+	PUETUDUXMCLALY	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3	ACMC-20fagw	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	2.5	65373;586372;6336781;11552274;11646293;13391412;71752174;71752175;102217105;131699063;132472223	HMDB:(13692);SuperNatural:(SN00020915 SN00020916 SN00002700);ZINC bio:(ZINC02020114 ZINC14694365 ZINC14694366);additional;MeSH:(65373);Plantcyc:(CPD-8909 CPD-8910);PubMed;NORMAN:(NS00028683);COCONUT:(CNP0275039 CNP0283362);KNApSAcK:(604);Natural Products:(UNPD154569 UNPD24219 UNPD160285);PubChem:(65373 586372 6336781 11552274 11646293 13391412 71752174 71752175 102217105 131699063 132472223);CHEBI:(67247 65004);PubChem class - bio and metabolites;KEGG:(C18167 C20456);Training Set;PubChem class - drug;Biocyc:(CPD-8909 CPD-8910)	54454654	327.15975	323.64441474914554	2384_sirius_2454	2454
-2130	1	1	1	1	0.4187113879083492	-47.238549032715724	0.9999999999999999	16.152352886883705	C19H41N	[M + H]+	SZEGKVHRCLBFKJ	InChI=1S/C19H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20H,3-19H2,1-2H3	Methylstearylamine	CCCCCCCCCCCCCCCCCCNC	7.54491138	75539;22321360	NORMAN:(NS00046934);COCONUT:(CNP0085634);PubChem class - safety and toxic;PubChem:(75539 22321360)	69468162	284.33187	786.7693212890624	9813_sirius_10505	10505
-2131	1	1	1	1	0.41861348944313526	-112.27977809374242	0.9999999999999999	61.28344973366564	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11286	235.71625	1188_sirius_1219	1219
-2132	1	1	1	1	0.4186074248587831	-160.93285834350104	0.9999999999999999	115.99560592296466	C18H29NO2	[M + H]+	NAWJHHYDDZFUPG	InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)	null	CCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	5.19999981	10891630	COCONUT:(CNP0336629);PubChem:(10891630);PubMed	2097218	292.22732	673.085	7941_sirius_8441	8441
-2133	1	1	1	1	0.4183764476444705	-120.37683008822513	0.984422110552764	42.22566139097093	C12H13NO9	[M + H]+	QSUILVWOWLUOEU	InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)	4-Nitrophenylglucuronide	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O	-0.200000003	82565;1801603;1801604;1801606;1801607;3291162;7077567;7077568;7077569;6575976;6575977;9839868;16396597;22788341;24802394;25424745;40427320;40488272;40488274;44120050;53384364;90658735;92449947;90471871;94029854;95566317	SuperNatural:(SN00086313 SN00068212 SN00074555 SN00074556);ZINC bio:(ZINC02151308 ZINC02545116 ZINC04027678 ZINC04027679 ZINC04521726 ZINC04521727 ZINC04521728 ZINC12658893 ZINC13526571 ZINC13542682 ZINC13542683 ZINC13542684 ZINC13542685);additional;MeSH:(82565 3291162);PubMed;NORMAN:(NS00053460);COCONUT:(CNP0251005 CNP0405895);PubChem:(82565 1801603 1801604 1801606 1801607 3291162 7077567 7077568 7077569 6575976 6575977 9839868 16396597 22788341 24802394 25424745 40427320 40488272 40488274 44120050 53384364 90658735 92449947 90471871 94029854 95566317);CHEBI:(90146);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-15240 CPD-13)	20736102	316.06731	67.08625	304_sirius_312	312
-2134	1	1	1	1	0.41823687378212265	-2.0047260336160844	0.9999999999999999	60.06542441538989	C18H39NO3	[M + H]+	AERBNCYCJBRYDG	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3	phytosphingosine	CCCCCCCCCCCCCCC(C(C(CO)N)O)O	4.5999999	122121;248575;12314234;10892490;10892491;11544231;10936149;11688287;11099168;11290089;15971470;56927898;58312003;71357922;89371037;100977523;123143330;129630743;131698681	HMDB:(4610);SuperNatural:(SN00316775 SN00355444 SN00240284);ZINC bio:(ZINC08437018 ZINC59066904);additional;MeSH:(122121 10892491 11099168 11544231);Plantcyc:(MONO-VINYL-PROTOCHLOROPHYLLIDE-A PHYTOSPINGOSINE);PubMed;NORMAN:(NS00009822);COCONUT:(CNP0274802);KNApSAcK:(7543);Natural Products:(UNPD168973 UNPD74655 UNPD186473);PubChem:(122121 248575 12314234 10892490 10892491 11544231 10936149 11688287 11099168 11290089 15971470 56927898 58312003 71357922 89371037 100977523 123143330 129630743 131698681);CHEBI:(64124 73479 46961);PubChem class - bio and metabolites;KEGG:(C12144);PubChem class - safety and toxic;YMDB:(1101 285);Training Set;Biocyc:(PHYTOSPINGOSINE)	88074622	318.3006	670.7044794628341	7856_sirius_8340	8340
-2135	1	1	3	3	0.4179044877518348	-13.329149492130504	0.9999999999999999	102.47497165805336	C20H26O6	[M - H4O2 + H]+	PUETUDUXMCLALY	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3	ACMC-20fagw	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	2.5	65373;586372;6336781;11552274;11646293;13391412;71752174;71752175;102217105;131699063;132472223	HMDB:(13692);SuperNatural:(SN00020915 SN00020916 SN00002700);ZINC bio:(ZINC02020114 ZINC14694365 ZINC14694366);additional;MeSH:(65373);Plantcyc:(CPD-8909 CPD-8910);PubMed;NORMAN:(NS00028683);COCONUT:(CNP0275039 CNP0283362);KNApSAcK:(604);Natural Products:(UNPD154569 UNPD24219 UNPD160285);PubChem:(65373 586372 6336781 11552274 11646293 13391412 71752174 71752175 102217105 131699063 132472223);CHEBI:(67247 65004);PubChem class - bio and metabolites;KEGG:(C18167 C20456);Training Set;PubChem class - drug;Biocyc:(CPD-8909 CPD-8910)	54454654	327.15966	318.3222295331955	2316_sirius_2383	2383
-2136	1	3	1	1	0.4178472636815683	-24.948657792429636	0.9999999999999999	61.006686769296124	C22H38O11	[M + H3N + H]+	GOGLDSNWBWSTJG	InChI=1S/C22H38O11/c1-11(2)5-4-6-12(3)7-8-30-21-19(28)18(27)16(25)14(33-21)10-31-22-20(29)17(26)15(24)13(9-23)32-22/h5,7,13-29H,4,6,8-10H2,1-3H3	null	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.800000012	101505270	COCONUT:(CNP0220826);Natural Products:(UNPD112713);Training Set;PubChem:(101505270);SuperNatural:(SN00350992)	3194882	496.2758	390.97537109375	3230_sirius_3327	3327
-2137	1	1	2	2	0.41780745137740893	-14.565981936232596	0.9999999999999999	53.36047248710853	C12H16O5	[M + H]+	ZCYXGVJUZBKJAI	InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)	Oprea1_083965	COC1=CC(=CC(=C1OC)OC)CCC(=O)O	1.89201379	64860;6922778	HMDB:(30254);SuperNatural:(SN00335192 SN00000983);ZINC bio:(ZINC00073032);additional;PubMed;NORMAN:(NS00027824);COCONUT:(CNP0065380 CNP0423577);Natural Products:(UNPD148025);PubChem:(64860 6922778);CHEBI:(58962 583580);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87875690	241.1074	393.16499999999996	3251_sirius_3349	3349
-2138	1	2	1	6	0.41777935069976974	-350.574004469869	0.1035175879396985	26.602354723931754	C28H25N5O5	[M + H]+	ANDAUUPUJPYWPF	InChI=1S/C28H25N5O5/c1-18-12-14-21(15-13-18)26(34)29-24(17-20-8-7-11-23(16-20)33(37)38)27(35)30-25-19(2)31(3)32(28(25)36)22-9-5-4-6-10-22/h4-17H,1-3H3,(H,29,34)(H,30,35)	Ambcb5650952	CC1=CC=C(C=C1)C(=O)NC(=CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C	4.69999981	1733078;1206011;5759202	PubChem:(1733078 1206011 5759202);PubChem class - safety and toxic	67108866	512.19214	606.66	6524_sirius_6883	6883
-2139	1	1	1	1	0.4177585158301992	-74.90328597207474	0.9999999999999999	95.12618047341036	C13H16O4	[M + H]+	BQYIARTZCCFTFV	InChI=1S/C13H16O4/c1-5-6-17-13-11(15-3)7-10(9(2)14)8-12(13)16-4/h5,7-8H,1,6H2,2-4H3	4-Allyloxy-3,5-dimethoxyacetophenone	CC(=O)C1=CC(=C(C(=C1)OC)OCC=C)OC	2.20000005	48372	PubChem:(48372);PubChem class - safety and toxic	67108866	237.11254	659.995625	7597_sirius_8052	8052
-2140	1	1	1	1	0.41772634910634393	-29.307174702955393	0.9999999999999999	59.73614409386357	C20H23NO5	[M + H]+	OQWFCTUPMGIJFH	InChI=1S/C20H23NO5/c1-24-17-8-5-15(13-19(17)26-3)10-11-21-20(23)9-6-14-4-7-16(22)18(12-14)25-2/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)	null	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)OC	3.27088833	44410151;75022346	HMDB:(135473);PubChem:(44410151 75022346);PubMed;PubChem class - bio and metabolites	16777290	358.16567	456.8615625	3992_sirius_4127	4127
-2141	1	1	1	1	0.41770274471277735	-42.60045906429138	0.9999999999999999	196.01572728369456	C17H22O4	[M + H]+	PQZAVXWUUFLUKB	InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3	1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide	CC1=C2CC3C(=C)CCC(C3(CC2OC1=O)C)OC(=O)C	2.0999999	615378;92466171;92466173;97045421;97045420	COCONUT:(CNP0176354);Natural Products:(UNPD4848 UNPD122320);PubChem:(615378 92466171 92466173 97045421 97045420);SuperNatural:(SN00248782);additional;Training Set	3719170	291.15986	630.9497949218751	7072_sirius_7482	7482
-2142	1	1	1	1	0.4176890887529041	-142.49547438305459	0.9999999999999999	37.63376476550647	C17H31NO2	[M + H]+	NWDLYWNGKGFCQE	InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3	null	COC(=O)CCCCCCCCCCCCCCC#N	5.9000001	85756565	COCONUT:(CNP0003170);HMDB:(32791);PubChem:(85756565);PubChem class - bio and metabolites	18874378	282.24346	648.6630709838868	7493_sirius_7946	7946
-2143	1	1	2	2	0.4175513033393264	-231.9539399113938	0.9999999999999999	107.67508152808746	C18H25NO5	[M + H]+	BAZBPLVEWJXYSU	InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-2-ethylmorpholine	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	2.29999995	91174;21116693;40572037;40572455	PubChem:(91174 21116693 40572037 40572455);PubChem class - safety and toxic	67108866	336.18116	451.88187500000004	3893_sirius_4021	4021
-2144	1	1	1	1	0.4174502623496374	-53.082725788587624	0.9999999999999999	92.57375564502635	C23H30O8	[M - H2O + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	417.19166	511.20124999999996	4677_sirius_4868	4868
-2145	1	1	1	1	0.4173784602284965	-141.36125906640723	0.9999999999999999	14.410198732205135	C17H30O4	[M + Na]+	UZRAFOVPRMUAFS	InChI=1S/C17H30O4/c18-13-16(19)14-21-17(20)12-6-4-2-1-3-5-9-15-10-7-8-11-15/h7,10,15-16,18-19H,1-6,8-9,11-14H2	Anthelminthicins B	C1CC(C=C1)CCCCCCCCC(=O)OCC(CO)O	3.79999995	46214744	COCONUT:(CNP0291043);Natural Products:(UNPD200419);PubChem:(46214744);PubMed	2129986	321.2043	704.8125	8581_sirius_9153	9153
-2146	1	1	1	1	0.4170480885541274	-351.00923963836465	0.9999999999999999	81.17734112861945	C28H35NO3	[M + H]+	FPVFEIBTNZKHAV	InChI=1S/C28H35NO3/c1-20(2)22-14-11-21(12-15-22)13-16-26(30)29-19-18-28(31)17-7-6-9-24(28)27(29)23-8-4-5-10-25(23)32-3/h4-5,8,10-16,20,24,27,31H,6-7,9,17-19H2,1-3H3	1-(2-methoxyphenyl)-2-{3-[4-(1-methylethyl)phenyl]acryloyl}octahydroisoquinolin-4a(2H)-ol	CC(C)C1=CC=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O	5.4000001	1758934;3842679;5937747;6569631;11862532;16399776;28873259;28873263;28873270;71964094;124832950;124832951;127254202	COCONUT:(CNP0185423);PubChem:(1758934 3842679 5937747 6569631 11862532 16399776 28873259 28873263 28873270 71964094 124832950 124832951 127254202);SuperNatural:(SN00087508);ZINC bio:(ZINC12860703)	3153922	434.26969	863.7025000000001	10756_sirius_11525	11525
-2147	1	1	1	1	0.41704042097907473	-171.20619975160395	0.9999999999999999	125.07032406066021	C22H36O13	[M + H3N + H]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	526.25002	315.765625	2289_sirius_2355	2355
-2148	1	1	1	1	0.4170118912849431	-134.0801471187057	0.9999999999999999	93.86048550370316	C11H14N2O4	[M - H2O + H]+	BHPWCYYINLFUDE	InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)	null	CC1=C(C(=C(C=C1)C(=O)CC(C(=O)O)N)N)O	-2.20000005	53682541;102515514;102515515;122706051	PubChem:(53682541 102515514 102515515 122706051);YMDB Mine;CHEBI:(141611 141609);PubChem class - bio and metabolites;PubMed;Biocyc:(CPD-18438 CPD-18908);KEGG Mine	42966452322	221.09237	74.77875	424_sirius_434	434
-2149	1	1	1	1	0.41698910861959076	-91.29595138107526	0.9999999999999999	48.00342113178975	C20H17NO5	[M + H]+	ZHYQCBCBTQWPLC	InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3	Berlambine	COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC	2.9000001	11066	COCONUT:(CNP0284218);KNApSAcK:(25997);Natural Products:(UNPD145884);PubChem:(11066);SuperNatural:(SN00156301);ZINC bio:(ZINC01604019);MeSH:(11066);PubChem class - safety and toxic;PubMed	70295638	352.11802	574.19	5888_sirius_6187	6187
-2150	1	6	1	1	0.41695034049890867	-317.1683957919488	0.9989949748743718	107.78287436261009	C20H29NO5	[M + K]+	QOTCLHZBDMFRSJ	InChI=1S/C20H29NO5/c1-23-17-10-9-15(18(24-2)19(17)25-3)20(22)26-13-14-7-6-12-21-11-5-4-8-16(14)21/h9-10,14,16H,4-8,11-13H2,1-3H3	2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,3,4-trimethoxybenzoate	COC1=C(C(=C(C=C1)C(=O)OCC2CCCN3C2CCCC3)OC)OC	3.4000001	3509271;11874155;11874156	COCONUT:(CNP0039292 CNP0369752);PubChem:(3509271 11874155 11874156);SuperNatural:(SN00069174);ZINC bio:(ZINC04029493)	3153922	402.16807	602.887421875	6441_sirius_6794	6794
-2151	1	1	1	1	0.41687339176214927	-325.7345285081658	0.9999999999999999	70.94974306453919	C38H46N2O6	[M + H3N + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	644.37012	755.41125	9442_sirius_10097	10097
-2152	1	1	1	1	0.41686626363293616	-72.6257992692123	0.9999999999999999	72.68293151337927	C18H31NO	[M + H]+	RVYUTDKHUFWTFC	InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)	null	CCCCCC=CCCC=CC=CC(=O)NCC(C)C	5.5999999	73355665;86017492;87126446	COCONUT:(CNP0382644);Natural Products:(UNPD101034);PubChem:(73355665 86017492 87126446);SuperNatural:(SN00397618);PubMed	3178562	278.24844	861.5475	10719_sirius_11485	11485
-2153	1	1	1	1	0.4167268454025539	-30.96498201206495	0.9999999999999999	106.77171304954994	C23H39NO	[M + H]+	OJUNWNTXRINVLQ	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h4-5,14-15,17,20H,2-3,6-13,16,18-19,21-22H2,1H3	Piperidine, 1-[(2E,4E,14Z)-1-oxo-2,4,14-octadecatrienyl]-	CCCC=CCCCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	71345783;101630180	COCONUT:(CNP0214940);Natural Products:(UNPD127876);PubChem:(71345783 101630180);SuperNatural:(SN00354743)	3178498	346.31056	988.4969122695272	12607_sirius_13584	13584
-2154	1	1	1	1	0.41664006372110396	-199.15965036363264	0.9999999999999999	76.2944928478672	C17H21NO4	[M + H]+	APIXMWJMJACVBU	InChI=1S/C17H21NO4/c1-7-17(2,3)18-15(19)9-8-12-10-13(20-4)16(22-6)14(11-12)21-5/h1,8-11H,2-6H3,(H,18,19)	Abbott-25794	CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	2.20000005	6433800	MeSH:(6433800);PubChem class - safety and toxic;PubChem:(6433800)	67108870	304.15499	574.0058021764772	5865_sirius_6162	6162
-2155	1	2	1	1	0.4165605116052082	-262.8138378005408	0.9989949748743718	203.2250478845949	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.42166	890.22	11115_sirius_11901	11901
-2156	1	1	1	1	0.4164274300351951	-59.500349111736654	0.9999999999999999	58.603931875300844	C17H24O11	[M + H3N + H]+	MJAVHXIMPOPFJG	InChI=1S/C17H24O11/c18-6-17(24)7-26-16(14(17)23)25-5-10-11(20)12(21)13(22)15(28-10)27-9-3-1-8(19)2-4-9/h1-4,10-16,18-24H,5-7H2	null	C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O)(CO)O	-2.4000001	100953218	COCONUT:(CNP0324933);KNApSAcK:(31363);Natural Products:(UNPD87436);PubChem:(100953218);SuperNatural:(SN00306666)	3178514	422.16679	94.65480834960937	551_sirius_562	562
-2157	1	1	1	1	0.41635026330880726	-108.74777003026618	0.9999999999999999	154.61094528712852	C21H22O4	[M + H]+	TVNNKYFSPAYFHJ	InChI=1S/C21H22O4/c1-12-13(2)17(15-4-6-19-21(8-15)25-11-23-19)9-16(12)14-3-5-18-20(7-14)24-10-22-18/h3-8,12-13,16-17H,9-11H2,1-2H3	null	CC1C(C(CC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	5.30000019	73774559	COCONUT:(CNP0239490);Natural Products:(UNPD219426);PubChem:(73774559)	2129922	339.15964	714.5555859375	8807_sirius_9397	9397
-2158	1	1	1	1	0.4163169583707413	-225.25113415962477	0.9999999999999999	20.150246746493487	C16H23NO5	[M + H]+	CNGLSKCHWYABAT	InChI=1S/C16H23NO5/c1-19-12-10-14(20-2)16(15(11-12)21-3)13(18)4-5-17-6-8-22-9-7-17/h10-11H,4-9H2,1-3H3	Trimethoxy-2'',4'',6''-morpholino-1-propiophenone	COC1=CC(=C(C(=C1)OC)C(=O)CCN2CCOCC2)OC	1.10000002	205819	PubChem:(205819);PubChem class - safety and toxic	67108866	310.16558	599.5572375488282	6376_sirius_6721	6721
-2159	1	1	1	1	0.41631181882971985	-314.95841073345474	0.9874371859296484	47.22721978185821	C26H27NO9	[M + H]+	YDIDEFKKRKJYEO	InChI=1S/C26H27NO9/c1-9(28)11-6-13-19(16(7-11)36-17-8-14(27)22(30)10(2)35-17)26(34)21-20(24(13)32)23(31)12-4-3-5-15(29)18(12)25(21)33/h3-6,9-10,14,16-17,22,28-30,32,34H,7-8,27H2,1-2H3	null	CC1C(C(CC(O1)OC2CC(=CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)C(C)O)N)O	1.20046031	10028821	PubChem:(10028821);COCONUT:(CNP0339769)	2097154	498.17637	600.0065625	6387_sirius_6734	6734
-2160	1	1	1	1	0.41625424025214447	-74.14373533336904	0.9999999999999999	44.113487275945914	C16H15NO3	[M + H]+	JNLQFMNPXWPCBR	InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)	Benzamide, N-[2-(4-methoxyphenyl)-2-oxoethyl]-	COC1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=CC=C2	2.53019595	12584427	COCONUT:(CNP0107503);KNApSAcK:(34332);Natural Products:(UNPD4025);PubChem:(12584427)	2129938	270.11269	383.45938230960223	3132_sirius_3224	3224
-2161	1	1	2	3	0.41621516974759026	-59.06634479373873	0.9999999999999999	86.00370252959344	C9H14O9	[M - H4O2 + H]+	OHOQATLPDOXOOC	InChI=1S/C9H14O9/c10-4(11)1-5(12)17-2-3-6(13)7(14)8(15)9(16)18-3/h3,6-9,13-16H,1-2H2,(H,10,11)	null	C(C1C(C(C(C(O1)O)O)O)O)OC(=O)CC(=O)O	-2.9000001	14539316;14539317;122210997	HMDB:(125085);PubChem:(14539316 14539317 122210997);KEGG Mine;PubChem class - bio and metabolites	8606711818	231.05026	332.326220703125	2513_sirius_2587	2587
-2162	1	1	1	1	0.4161346630754201	-147.09279853928226	0.9999999999999999	32.62796825738307	C21H30O10	[M + Na]+	NDFUYJPVVCJYNZ	InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25)	null	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)COC2C(C(C(C(O2)CO)O)O)O	-1.20000005	45783222;51694551;51694553;51694555;51694557	COCONUT:(CNP0061159 CNP0188099);Natural Products:(UNPD214681 UNPD11716 UNPD142903);PubChem:(45783222 51694551 51694553 51694555 51694557);SuperNatural:(SN00034465 SN00034466 SN00034464 SN00034463 SN00284835 SN00330814);ZINC bio:(ZINC35465974 ZINC35465976 ZINC35465978 ZINC35465980);additional;Training Set	3727362	465.17353	260.15568359375	1442_sirius_1480	1480
-2163	1	1	1	1	0.41610437050468235	-156.7494160063632	0.9999999999999999	97.90751026781268	C20H32N2O2	[M + H]+	NNGQKAZLMMHZDR	InChI=1S/C20H32N2O2/c1-3-5-7-9-15-21-19(23)17-11-13-18(14-12-17)20(24)22-16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H,21,23)(H,22,24)	N,N''-dihexylbenzene-1,4-dicarboxamide	CCCCCCNC(=O)C1=CC=C(C=C1)C(=O)NCCCCCC	4.99090004	307287	PubChem:(307287);PubChem class - safety and toxic	67108866	333.25441	658.05953125	7579_sirius_8033	8033
-2164	1	1	1	1	0.41599464997620433	-253.29114006867425	0.9999999999999999	83.2043890258388	C24H32O9	[M + H3N + H]+	UDNVBKBWANAIGZ	InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3	2-[4-[(2R,3S)-3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)CO)OC)CCCO	1.10000002	11081087;14524442;71591634	COCONUT:(CNP0219216);Natural Products:(UNPD80360 UNPD131223);PubChem:(11081087 14524442 71591634);SuperNatural:(SN00285382 SN00362295)	3178498	482.23903	415.158125	3488_sirius_3603	3603
-2165	1	1	3	3	0.41569616036184837	-60.34126400001308	0.9999999999999999	64.42572926219373	C16H18O7	[M - H4O2 + H]+	ADEXVVHMWRYPCI	InChI=1S/C16H18O7/c1-10(17)23-12-7-8-13(18)16(21,14(12)19)9-22-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3	Ellipeiopsol A	CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)O	-0.100000001	636536;22297212;56958775	COCONUT:(CNP0242783);Natural Products:(UNPD205998);PubChem:(636536 22297212 56958775)	2129922	287.09199	610.39087890625	6626_sirius_6994	6994
-2166	1	1	1	1	0.4155413525730147	-74.21223242016646	0.9999999999999999	61.12477137630421	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18898	579.67130859375	6011_sirius_6330	6330
-2167	1	1	1	1	0.41546185923842827	-73.24087987503403	0.9999999999999999	163.56336428221258	C20H37NO3	[M - H4O2 + H]+	BBTWPENPOIZEIL	InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(23)24/h16-17H,2-15,18H2,1H3,(H,21,22)(H,23,24)	4-(Hexadecylamino)-4-oxoisocrotonic acid	CCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O	7.0999999	85909;5988067;21116159	PubChem:(85909 5988067 21116159);NORMAN:(NS00053990)	262146	304.26414	874.2236526489257	10877_sirius_11649	11649
-2168	1	1	1	1	0.41544841817154987	-72.71626593241137	0.9999999999999999	203.95055881172493	C22H36O12	[M - H2O + H]+	QZPVSTDMMLQZNZ	InChI=1S/C22H36O12/c1-9-4-10(24)5-22(2,3)11(9)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h4,11-21,23,25-30H,5-8H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C	-3.0	101395127;102596096	COCONUT:(CNP0155503);Natural Products:(UNPD176513);PubChem:(101395127 102596096);SuperNatural:(SN00398975);MeSH:(102596096);PubMed	3178566	475.21795	323.0003125	2383_sirius_2453	2453
-2169	1	1	1	1	0.4154445425552929	-168.61597074922662	0.9999999999999999	11.36699353009768	C17H23NO6	[M + Na]+	VEPJDXJBPAPOJL	InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	ethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate	CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1	2.0999999	54758795	PubChem:(54758795);PubChem class - safety and toxic	67108866	360.14224	371.38875	3021_sirius_3109	3109
-2170	1	1	1	1	0.4154400795393308	-18.578592395376486	0.9999999999999999	142.04142142489684	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.18566	567.642421875	5758_sirius_6043	6043
-2171	1	1	1	1	0.4154389462799576	-234.6353736299574	0.9999999999999999	87.86049484075288	C26H37NO7	[M + H]+	IKRHUEZVUOIRSJ	InChI=1S/C26H37NO7/c1-6-13-27(14-7-8-15-28)18(2)24(19-9-11-21(29)12-10-19)34-26(30)20-16-22(31-3)25(33-5)23(17-20)32-4/h9-12,16-18,24,28-29H,6-8,13-15H2,1-5H3	[2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CCCN(CCCCO)C(C)C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.30000019	51541	PubChem:(51541);PubChem class - safety and toxic	67108866	476.26489	632.986535430653	7096_sirius_7508	7508
-2172	1	1	1	1	0.41529782016798944	-91.11470463639844	0.9999999999999999	135.58026183239005	C20H31NO	[M + H]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	302.24839	834.1571093750001	10345_sirius_11083	11083
-2173	1	1	1	1	0.4152823472217348	-82.41952200609212	0.9999999999999999	28.624809080446415	C24H50N2O2	[M + H]+	MMDGHDVJSIHPEQ	InChI=1S/C24H50N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)25-20-21-26(4-2)22-23-27/h27H,3-23H2,1-2H3,(H,25,28)	N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadecanamide	CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CCO	7.69999981	111903	PubChem:(111903);NORMAN:(NS00062054)	262146	399.39558	800.7112500000001	9954_sirius_10661	10661
-2174	1	1	3	3	0.41526502589994185	-103.67892840305745	0.9999999999999999	55.28022195493671	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11795	406.88874999999996	3400_sirius_3513	3513
-2175	1	1	1	1	0.41504970495256044	-122.94526960967885	0.9999999999999999	122.46971230009781	C14H25NO2	[M + H]+	FQISRHWNQFKXMA	InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17)	null	CCCCC(C=CC=CC(=O)NCC(C)C)O	2.9899354	""	COCONUT:(CNP0191380);Natural Products:(UNPD53866);SuperNatural:(SN00347745)	3178496	240.1961	552.9083593749999	5543_sirius_5810	5810
-2176	1	1	1	1	0.4150300896012557	-27.357457347477823	0.9999999999999999	140.8282225795624	C22H28O6	[M + H3N + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	406.22304	547.895	5419_sirius_5668	5668
-2177	1	1	1	1	0.4149818007896912	-233.43310380954637	0.9979899497487437	55.92657172250995	C25H31NO10	[M + H]+	UYSRWDYTMGBBHP	InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29)	(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide	COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O	1.07703078	5318530;22524299;70475905;90748655;132943082;135563788	COCONUT:(CNP0219972);Natural Products:(UNPD141872 UNPD66764 UNPD214346);PubChem:(5318530 22524299 70475905 90748655 132943082 135563788);SuperNatural:(SN00364286 SN00238661 SN00166818);CHEBI:(142436);MeSH:(5318530);PubMed	3178598	506.20263	318.24	2314_sirius_2381	2381
-2178	1	1	1	1	0.41482777588568553	-192.2901408742156	0.9999999999999999	85.71000896559933	C18H25NO2	[M + H]+	LNWXDGQUTGHICD	InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h6-13,20H,2-5,14-15H2,1H3,(H,19,21)	(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dienamide	CCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	4.69999981	14427415	COCONUT:(CNP0231279);Natural Products:(UNPD95311);PubChem:(14427415);SuperNatural:(SN00028372);ZINC bio:(ZINC31154946)	3186690	288.19643	775.2225	9682_sirius_10355	10355
-2179	1	1	1	1	0.4145546010191152	-128.57064775114844	0.9999999999999999	104.8923804637589	C13H21NO	[M + H]+	HKEBZICUKLQKGY	InChI=1S/C13H21NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h3-4,11-12H,2,5-10H2,1H3	1-((6-Methyl-3-cyclohexen-1-yl)carbonyl)piperidine	CC1CC=CCC1C(=O)N2CCCCC2	2.5	3055356;128317292	PubChem:(3055356 128317292);PubChem class - safety and toxic	67108866	208.17008	634.3619921874999	7139_sirius_7559	7559
-2180	1	1	1	1	0.4144908837297315	-154.61583957376374	0.9999999999999999	162.0938221456213	C22H24O7	[M + H]+	OAOGZAWORNOYEF	InChI=1S/C22H24O7/c1-6-7-22-10-16(25-4)18(23)20(26-5)21(22)29-12(2)17(22)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-10,12,17H,1,7,11H2,2-5H3	null	CC1C(C2(C=C(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC4=C(C(=C3)OC)OCO4	3.57908916	""	COCONUT:(CNP0159409);KNApSAcK:(593);Natural Products:(UNPD3237 UNPD68010);SuperNatural:(SN00324570 SN00277116)	3178512	401.16017	701.6064453125	8478_sirius_9038	9038
-2181	1	1	1	1	0.41441246932468384	-174.80039110968326	0.9999999999999999	174.73648316458767	C18H20O7	[M + H]+	VEMLLYURLWGAJH	InChI=1S/C18H20O7/c1-6(19)12-18-8(4-9(20)23-12)16(2)5-7-13(22-7)17(3)11(16)10(14(18)25-18)24-15(17)21/h4,6-7,10-14,19H,5H2,1-3H3	null	CC(C1C23C(O2)C4C5C(C3=CC(=O)O1)(CC6C(C5(C(=O)O4)C)O6)C)O	-0.300000012	10066317;101244023	COCONUT:(CNP0254276);Natural Products:(UNPD40111);PubChem:(10066317 101244023);SuperNatural:(SN00254695)	3178498	349.12844	366.804609375	2965_sirius_3053	3053
-2182	1	2	1	1	0.4141687049345867	-69.1935816448564	0.9999999999999999	34.613147393521366	C22H46O6	[M + H3N + H]+	LAPRIVJANDLWOK	InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3	Laureth-5	CCCCCCCCCCCCOCCOCCOCCOCCOCCO	4.21102762	18281;132583015	NORMAN:(NS00013818);COCONUT:(CNP0082144);PubChem:(18281 132583015);CHEBI:(91323);MeSH:(18281);PubChem class - safety and toxic;PubMed;KEGG Mine	8659402854	424.36357	858.1895556640625	10673_sirius_11435	11435
-2183	1	10	1	8	0.4141434490580364	-354.78313552215053	0.010552763819095479	16.45708161161363	C26H44N5O8P	[M + Na]+	CMRDSXPYXCUXMI	InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hexadecanoate	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O	4.24892998	11135653;11801483;86290189	PubChem:(11135653 11801483 86290189);CHEBI:(83627 84414);Biocyc:(CPD-18709 SMA-0000230)	2082	608.28163	612.62	6686_sirius_7061	7061
-2184	1	1	1	1	0.4139301396726859	-24.571908167504084	0.9999999999999999	92.05958878220008	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.27947	890.63	11108_sirius_11894	11894
-2185	1	1	1	1	0.41381527162369464	-220.9222304398536	0.9999999999999999	62.9427311253984	C25H39NO3	[M + H]+	OIDVFUQQVKYQTG	InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h7-8,14-16,18-19,23H,2-6,9-13,17,20-21H2,1H3,(H,26,27)(H,28,29)	null	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5	89825075;137955116	COCONUT:(CNP0168970);Training Set;PubChem:(89825075 137955116);additional	2637826	402.30077	804.978046875	10009_sirius_10719	10719
-2186	1	1	1	1	0.413795709473923	-12.072984987230305	0.9999999999999999	101.24632939595779	C23H28O8	[M - H2O + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	415.1758	525.2235009765625	4953_sirius_5162	5162
-2187	1	1	1	1	0.41368495894029966	-212.64610529855352	0.9999999999999999	93.11106751858493	C34H40O11	[M + H]+	BGKPGHYVPGLSQO	InChI=1S/C34H40O11/c1-8-17(2)28(39)45-33-16-31(5)22(14-23(36)41-7)32(33,6)20-9-11-30(4)21(13-24(37)44-27(30)19-10-12-42-15-19)25(20)26(38)34(33,40)29(31)43-18(3)35/h8,10,12,15,20,22,27,29,40H,9,11,13-14,16H2,1-7H3	null	CC=C(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C)O)C6=COC=C6)C)C)CC(=O)OC)C	3.10831451	""	COCONUT:(CNP0356449);Natural Products:(UNPD213259)	2129920	625.26638	924.0785254810041	11612_sirius_12460	12460
-2188	1	1	1	1	0.4134788586253228	-277.5706391934902	0.9999999999999999	69.51938901798475	C26H35NO5	[M + H]+	AEGPEEMAIWHGII	InChI=1S/C26H35NO5/c1-3-4-5-8-19-15-24(29)32-22-14-18(2)13-21(25(19)22)31-17-23(28)27-12-11-26(30)10-7-6-9-20(26)16-27/h13-15,20,30H,3-12,16-17H2,1-2H3	5-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-7-methyl-4-pentylchromen-2-one	CCCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N3CCC4(CCCCC4C3)O	4.69999981	1763733;3704616;6570441;16400089;124357357	COCONUT:(CNP0276593);PubChem:(1763733 3704616 6570441 16400089 124357357);SuperNatural:(SN00082527);ZINC bio:(ZINC08918051)	3153922	442.25954	796.7727996659279	9922_sirius_10625	10625
-2189	1	1	1	1	0.41344232309423723	-45.35053138091766	0.9999999999999999	168.94943290456325	C40H56O5	[M - H2O + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	599.41016	900.7	11246_sirius_12049	12049
-2190	1	2	1	1	0.41326476235171733	-202.97581861462044	0.9758793969849249	44.230691024950225	C34H38O9	[M + H]+	UMZBFWHMYGDVSO	InChI=1S/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3	null	CC1(C(C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)OC(=O)C6=CC=CC=C6)C	4.19999981	14587325;23259004	COCONUT:(CNP0218224);KNApSAcK:(24108);Natural Products:(UNPD17999);PubChem:(14587325 23259004);SuperNatural:(SN00331249)	3178514	591.26077	951.7671376402117	12048_sirius_12940	12940
-2191	1	1	1	1	0.4129490958656434	-331.6595517860206	0.9999999999999999	149.87635701938552	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.22272	673.05125	7942_sirius_8442	8442
-2192	1	1	3	3	0.41288608095970286	-196.69901417174572	0.9999999999999999	47.59452817857239	C21H23NO10	[M + H]+	JWHNJSJMGCHZAZ	InChI=1S/C21H23NO10/c1-30-20(29)12-8-10(24)6-7-13(12)22-19(28)11-4-2-3-5-14(11)31-21-18(27)17(26)16(25)15(9-23)32-21/h2-8,15-18,21,23-27H,9H2,1H3,(H,22,28)	methyl 5-hydroxy-2-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate	COC(=O)C1=C(C=CC(=C1)O)NC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O	0.600000024	21580548	COCONUT:(CNP0030258);Natural Products:(UNPD35933);PubChem:(21580548);SuperNatural:(SN00369630)	3178498	450.14057	170.71091853260992	665_sirius_682	682
-2193	1	1	1	1	0.4128610987500974	-148.95920353820838	0.9999999999999999	84.94707097432449	C21H27NO3	[M + H]+	AAYRVMMRAOCUQU	InChI=1S/C21H27NO3/c1-15(2)20(16-5-9-18(24-3)10-6-16)13-14-22-21(23)17-7-11-19(25-4)12-8-17/h5-12,15,20H,13-14H2,1-4H3,(H,22,23)	4-methoxy-N-[3-(4-methoxyphenyl)-4-methylpentyl]benzamide	CC(C)C(CCNC(=O)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC	4.5999999	1802181;1802182;3721028	COCONUT:(CNP0377056);PubChem:(1802181 1802182 3721028);SuperNatural:(SN00062691 SN00062692);ZINC bio:(ZINC02152146 ZINC02152148)	3153922	342.2068	691.6949999999999	8311_sirius_8858	8858
-2194	1	1	1	1	0.41264866516561083	-145.09814607388833	0.9999999999999999	105.57711912210229	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29006	831.90625	10320_sirius_11056	11056
-2195	1	1	1	1	0.4124184662970346	-217.7000242761294	0.9999999999999999	74.511186047764	C19H19NO3	[M + H]+	OPOVUMHLMNPXPL	InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2	1-((9,10-Dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)piperidine	C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3	3.0999999	3068507	PubChem:(3068507);PubChem class - safety and toxic	67108866	310.14403	880.6875	10979_sirius_11758	11758
-2196	1	1	1	1	0.4121530187584809	-59.49136538370589	0.9999999999999999	143.68115742182732	C21H32O9	[M + H]+	HYMAKZYMIDUXML	InChI=1S/C21H32O9/c1-9(14-10(2)7-12-15(17(14)24)11(3)20(27)29-12)5-4-6-28-21-19(26)18(25)16(23)13(8-22)30-21/h9,12-13,15-19,21-26H,3-8H2,1-2H3	null	CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC3C(C(C(C(O3)CO)O)O)O	-0.899999976	75528900;100638711;124868405;124868406;124868407	COCONUT:(CNP0087014);Training Set;PubChem:(75528900 100638711 124868405 124868406 124868407);additional	2637826	429.21303	234.81	1167_sirius_1198	1198
-2197	1	1	1	1	0.4120037680711953	-232.9851703988178	0.9999999999999999	44.45754299863598	C34H46O7	[M + Na]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	589.31435	933.5262499999999	11763_sirius_12622	12622
-2198	1	1	1	1	0.4119288977019528	-172.79379068632045	0.9999999999999999	64.12474789272224	C17H21NO4	[M + H]+	HDYDVFOKRUEKRB	InChI=1S/C17H21NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3	Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate	CCOC(=O)C=C1CCN(CC1)C(=O)OCC2=CC=CC=C2	2.29999995	12954053	PubChem:(12954053);PubChem class - safety and toxic	67108866	304.15492	527.1580254763365	4990_sirius_5200	5200
-2199	1	1	1	1	0.4118932379135469	-87.56044870308412	0.9999999999999999	158.95469570306958	C19H30O9	[M + H3N + H]+	HFYDDOQMBZTGBR	InChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26)	null	CC(CCC1C(=CC(=O)CC1(C)C)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.400000006	57509445;95790226;95790227;98051803;98051804;102383043	COCONUT:(CNP0027347 CNP0328146);Natural Products:(UNPD132784 UNPD12218);PubChem:(57509445 95790226 95790227 98051803 98051804 102383043);SuperNatural:(SN00041884 SN00041883 SN00365605 SN00338110);ZINC bio:(ZINC72320326 ZINC72320327);additional;Training Set	3727362	420.22347	313.8721875	2266_sirius_2325	2325
-2200	1	1	1	1	0.4118705271861125	-295.30715081337104	0.9999999999999999	70.0291066458835	C25H35NO7	[M + H]+	FTURYSMWOFDXKT	InChI=1S/C25H35NO7/c1-4-26-9-10-32-24-13-17(12-23(31-3)25(24)29)21-15-18(27)14-19(33-21)7-5-16-6-8-20(28)22(11-16)30-2/h6,8,11-13,18-19,21,26-29H,4-5,7,9-10,14-15H2,1-3H3/p+1	null	CC[NH2+]CCOC1=CC(=CC(=C1O)OC)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OC)O	0.0	""	COCONUT:(CNP0337209 CNP0417233);SuperNatural:(SN00175146)	3145728	462.24935	610.20703125	6618_sirius_6986	6986
-2201	1	1	1	1	0.4117378836926764	-140.80401348738445	0.9999999999999999	60.13768475391195	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12366	475.39934692382815	4214_sirius_4363	4363
-2202	1	1	1	1	0.4117275329011883	-172.69802199091762	0.9999999999999999	69.38774994011705	C13H15NO4	[M - H2O + H]+	JXGVXCZADZNAMJ	InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)	Z-L-Proline	C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)O	1.82352769	101987;111208;232388;3625762;6925689;6927927;57286284;134855414	NORMAN:(NS00035622);COCONUT:(CNP0008965);PubChem:(101987 111208 232388 3625762 6925689 6927927 57286284 134855414);ZINC bio:(ZINC00105333 ZINC00130672);MeSH:(101987);PubChem class - safety and toxic;PubMed	69476422	232.09725	249.0423046875	1308_sirius_1342	1342
-2203	1	1	1	1	0.41172058534655825	-41.53100543937872	0.992964824120603	53.11635794033613	C36H36O17	[M + H]+	KAJMZANRKFVVKV	InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3	Kaempferol 3- [ 6''''''-p-coumarylglucosyl- (1->2) -rhamnoside ]	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O)O	1.39999998	6442954;14100221;11664897;44258967;49783778;73047045;101695456;102181749;102584712	COCONUT:(CNP0332967);HMDB:(40538 40975);KNApSAcK:(5884);Natural Products:(UNPD34645 UNPD130346 UNPD136412);PubChem:(6442954 14100221 11664897 44258967 49783778 73047045 101695456 102181749 102584712);SuperNatural:(SN00283907 SN00226569 SN00255019);CHEBI:(66131);additional;PubChem class - bio and metabolites;Training Set	20496442	741.20345	353.02	2777_sirius_2858	2858
-2204	1	1	2	2	0.41169275013893536	-168.5847614483883	0.9999999999999999	62.691708421532425	C18H25NO5	[M - H2O + H]+	YWDCGKQJXZBZGP	InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)	Oprea1_161142	COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC	2.5	724030;724031;724032;724033;2788076;5184973;6927824;6927825;6927826;6927827	COCONUT:(CNP0009814);Training Set;PubChem:(724030 724031 724032 724033 2788076 5184973 6927824 6927825 6927826 6927827);PubMed	2113602	318.17075	595.751025390625	6322_sirius_6666	6666
-2205	1	1	1	1	0.4115432379923565	-220.12793001106846	0.9974874371859296	34.45124829168129	C23H28N2O5	[M + H]+	PWRCUHCOVBDREG	InChI=1S/C23H28N2O5/c1-27-19-8-6-5-7-18(19)24-11-13-25(14-12-24)22(26)10-9-17-15-20(28-2)23(30-4)21(16-17)29-3/h5-10,15-16H,11-14H2,1-4H3	1-(o-Methoxyphenyl)-4-(3,4,5-trimethoxycinnamoyl)-piperazine	COC1=CC=CC=C1N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	3.29999995	1164543;211967	PubChem:(1164543 211967);PubChem class - safety and toxic	67108866	413.20814	276.935	1686_sirius_1728	1728
-2206	1	1	3	3	0.4115162733748929	-33.85164849625699	0.9999999999999999	146.42102584860658	C21H20O7	[M - H2O + H]+	FHVJDYZMZCJFRZ	InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3	(+)-5''-Demethoxyepiexcelsin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6	2.5999999	179572;489947;22209681;102239702	COCONUT:(CNP0123759);Natural Products:(UNPD77696 UNPD17428 UNPD173893);PubChem:(179572 489947 22209681 102239702);SuperNatural:(SN00376954 SN00270804 SN00310186);PubMed	3178562	367.11788	645.6018090820312	7390_sirius_7836	7836
-2207	1	1	1	1	0.41125212609710293	-104.18626186222235	0.9999999999999999	63.78731715183739	C17H19NO5	[M + H]+	VJSVGMPTFKDYOC	InChI=1S/C17H19NO5/c1-20-13-8-6-5-7-12(13)18-17(19)11-9-14(21-2)16(23-4)15(10-11)22-3/h5-10H,1-4H3,(H,18,19)	Oprea1_138290	COC1=CC=CC=C1NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.5999999	199280	PubChem class - safety and toxic;PubChem:(199280);PubMed	67108930	318.13405	300.78916015625	2065_sirius_2121	2121
-2208	1	1	3	3	0.41107139611574506	-6.150440456700978	0.9999999999999999	103.10362501664373	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06572	332.6573850488663	2508_sirius_2582	2582
-2209	1	1	1	1	0.41106472198843713	-67.81714418799768	0.9999999999999999	164.2604843059109	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.42082	637.5992114257812	7226_sirius_7657	7657
-2210	1	1	1	1	0.4108620042919401	-103.25957311314502	0.9999999999999999	74.18050536721645	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11548	529.6631072884798	5057_sirius_5273	5273
-2211	1	1	1	1	0.4107611219516023	-82.24188017210157	0.9999999999999999	40.04462464747112	C18H17NO5	[M + H]+	NZHGWWWHIYHZNX	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)	Tranpro	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC	3.20000005	5527;5282230;6604021;25271739	SuperNatural:(SN00000055);ZINC bio:(ZINC00000797);additional;MeSH:(5282230);PubMed;COCONUT:(CNP0292126 CNP0328511);PubChem:(5527 5282230 6604021 25271739);CHEBI:(92320 77572);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	121135206	328.11886	360.837232131958	2891_sirius_2976	2976
-2212	1	1	2	2	0.4107081417420238	-8.394174584669887	0.9999999999999999	114.76180242342062	C21H24O6	[M + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	373.16458	289.95875	1880_sirius_1929	1929
-2213	1	1	1	1	0.41066008286045075	-64.87156763690363	0.9999999999999999	89.26777475626051	C20H27NO3	[M + H]+	KXYVTCVLCVPQKR	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)	Pipercallpsine	CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.0999999	5372201	COCONUT:(CNP0283579);KNApSAcK:(40022);Natural Products:(UNPD119170);PubChem:(5372201);SuperNatural:(SN00241192);CHEBI:(69685);PubMed	3178610	330.20692	707.8307695860788	8588_sirius_9160	9160
-2214	1	1	1	1	0.4105726640149588	-4.7362614533255725	0.9999999999999999	90.50401273296418	C27H30O15	[M + H]+	FIAAVMJLAGNUKW	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2	Vicenin-2	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	-2.29999995	133809;442664;3084407;5315476;13338921;13338922;13338924;22524632;24721277;44184146;44184308;44257674;44257678;44257679;69542256;89598106;95223013;95223015;95223017;95223018;124871068;124871069;124871070;129320472;134729580	HMDB:(30708);SuperNatural:(SN00177436 SN00039570 SN00350493 SN00177768 SN00293140 SN00301116 SN00302191 SN00385265 SN00157193 SN00356320 SN00039571 SN00369335 SN00039569 SN00039568 SN00327563 SN00394637 SN00177900 SN00366191);ZINC bio:(ZINC67902469 ZINC67902471 ZINC67902474 ZINC67902477);additional;MeSH:(133809 442664 3084407);Plantcyc:(CPD-20014);PubMed;COCONUT:(CNP0106966 CNP0295193);KNApSAcK:(6229);Natural Products:(UNPD37831 UNPD176044 UNPD111322 UNPD156892 UNPD106094 UNPD109131 UNPD22574 UNPD145211 UNPD136465 UNPD141474 UNPD51438 UNPD81796);PubChem:(133809 442664 3084407 5315476 13338921 13338922 13338924 22524632 24721277 44184146 44184308 44257674 44257678 44257679 69542256 89598106 95223013 95223015 95223017 95223018 124871068 124871069 124871070 129320472 134729580);CHEBI:(69814);PubChem class - bio and metabolites;KEGG:(C10195);Biocyc:(CPD-20014)	20621694	595.16675	237.74898437500002	1216_sirius_1247	1247
-2215	1	1	1	1	0.4105648332312054	-99.1091039383064	0.9999999999999999	54.15116793363867	C14H15NO	[M + H]+	HLJGMKMZIKDPPT	InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-5,7-11H,2,6,12H2	null	C1CC=CN(C1)C(=O)C=CC2=CC=CC=C2	3.01239133	""	COCONUT:(CNP0360145)	2097152	214.123	549.15875	5455_sirius_5710	5710
-2216	1	1	1	1	0.4105202428766703	-236.03500913632155	0.12010050251256281	37.00546130981461	C16H21NO6	[M + H]+	HKOKZLSLRGZVPG	InChI=1S/C16H21NO6/c1-20-13-8-11(9-14(21-2)16(13)22-3)12(18)10-15(19)17-4-6-23-7-5-17/h8-9H,4-7,10H2,1-3H3	2-(Morpholinocarbonyl)-3'',4'',5''-trimethoxy-acetophenone	COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCOCC2	0.800000012	32085	PubChem:(32085);PubChem class - safety and toxic	67108866	324.14482	372.65125	3028_sirius_3116	3116
-2217	1	1	1	1	0.4104468027888928	-135.89688578558693	0.9999999999999999	87.26501569391993	C16H16O9	[M + H3N + H]+	LVLQJEYJJFETTI	InChI=1S/C16H16O9/c1-6-4-7-2-3-10(17)23-9(7)5-8(6)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)	null	CC1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC(=O)C=C2	0.400000006	131839106	HMDB:(135534);PubChem:(131839106);PubChem class - bio and metabolites	16777226	370.11367	251.4875	1338_sirius_1372	1372
-2218	1	1	1	1	0.4103012094873506	-446.7729348734604	0.9924623115577891	32.9458064398587	C33H40N2O10	[M + H]+	VRKGMHQUKPFVFT	InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	null	COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.5	12442717;12442718;101277313	COCONUT:(CNP0324523);Natural Products:(UNPD121467 UNPD27929);PubChem:(12442717 12442718 101277313)	2129922	625.27664	658.0406469726562	7578_sirius_8032	8032
-2219	1	1	1	1	0.4100740135860705	-88.61529416718601	0.9999999999999999	133.99285360947016	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27933	956.0535327148438	12125_sirius_13026	13026
-2220	1	1	3	3	0.4097594011313483	-10.913582280813038	0.9999999999999999	101.55701812397578	C16H28O2	[M - H2O + H]+	PUZGUNYANHPRKM	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1H,3-15H2,(H,17,18)	15-Hexadecynoic acid	C#CCCCCCCCCCCCCCC(=O)O	5.660429	127256	COCONUT:(CNP0346646);PubChem:(127256);additional;MeSH:(127256);Training Set;PubMed;KEGG Mine	8592572486	235.20598	709.7913964843749	8676_sirius_9252	9252
-2221	1	1	1	1	0.4096999407233184	-95.3152393700558	0.9999999999999999	59.56942710215349	C26H37NO3	[M + Na]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	434.2671	919.1615451812743	11524_sirius_12361	12361
-2222	1	1	1	1	0.40964049151878795	-244.32732210524932	0.9999999999999999	109.55473991314246	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.2897	829.582986907959	10309_sirius_11045	11045
-2223	1	1	1	1	0.4095541483838997	-271.13429493188164	0.9969849246231155	49.18367158367038	C24H31NO9	[M + H]+	WBVBRJPPWYRNPU	InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)	null	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OC6C(C(C(C(O6)C(=O)O)O)O)O	-1.5	10457734;54422547;76140811;101625339;131707248	NORMAN:(NS00002319);PubChem class - safety and toxic;PubChem:(10457734 54422547 76140811 101625339 131707248);PubMed	67371074	478.20768	194.48367950439456	786_sirius_806	806
-2224	1	1	1	1	0.4095123876256412	-154.45474039181437	0.9999999999999999	131.95938295924657	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29532	977.7538654515874	12443_sirius_13383	13383
-2225	1	1	1	1	0.40943347559194765	-182.6512737487259	0.9999999999999999	131.56610612256588	C14H17NO6	[M + H]+	UNTWIFHZHXQSFE	InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)	2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)propanoic acid	CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O	0.800000012	2754377;7056889;7056890;7056891;7056892;118605970;129223626	COCONUT:(CNP0058290);PubChem:(2754377 7056889 7056890 7056891 7056892 118605970 129223626);SuperNatural:(SN00127190 SN00127189);ZINC bio:(ZINC03850375 ZINC03850376)	3153922	296.1136	257.35830917358396	1407_sirius_1443	1443
-2226	1	1	1	1	0.4093917748510634	-100.12734867623321	0.9999999999999999	18.95690397872647	C17H21NO3	[M + Na]+	IJVCSMSMFSCRME	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3	Paramorfan	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	1.79999995	168572;273032;5359421;5490038;9814448;21779239;25126776;44721143;44366511;53316370;57324554;59046501;59046504;59253449;59270395;71749198;70883778;73951800;76974355;76974356;85472323;89951016;118701622;118324254;130211034;131769954;131769955;132170376	HMDB:(60548 60796 60798 60854 60929);SuperNatural:(SN00213948);ZINC bio:(ZINC04102205);additional;MeSH:(273032 5359421 76974355 118701622);PubMed;NORMAN:(NS00001103);COCONUT:(CNP0348443);PubChem:(168572 273032 5359421 5490038 9814448 21779239 25126776 44721143 44366511 53316370 57324554 59046501 59046504 59253449 59270395 71749198 70883778 73951800 76974355 76974356 85472323 89951016 118701622 118324254 130211034 131769954 131769955 132170376);CHEBI:(4575);PubChem class - bio and metabolites;KEGG:(C11782);PubChem class - safety and toxic;Training Set;PubChem class - drug	121397614	310.14178	604.1202327400738	6473_sirius_6829	6829
-2227	1	1	1	1	0.4093342455525271	-224.8018530294747	0.9999999999999999	26.29701238473634	C23H29NO2	[M + H]+	DTUPYPVUSZZFPO	InChI=1S/C23H29NO2/c25-23(26)17-7-5-3-1-2-4-6-12-18-24-21-15-10-8-13-19(21)20-14-9-11-16-22(20)24/h8-11,13-16H,1-7,12,17-18H2,(H,25,26)	9H-Carbazole-9-undecanoicacid	C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCCCCCCCCC(=O)O	6.5	3080930	MeSH:(3080930);PubChem:(3080930);PubMed	70	352.22735	527.86609375	4998_sirius_5208	5208
-2228	1	1	1	1	0.4090219001886486	-37.524020248625845	0.9999999999999999	72.97632060913176	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31075	1034.11	13059_sirius_14088	14088
-2229	1	1	1	1	0.4089866189740957	-290.6953182769441	0.9999999999999999	76.9036695359899	C20H31NO5	[M + K]+	PFTCUSBZESAGRS	InChI=1S/C20H31NO5/c1-4-9-24-17-14-16(20(22)21-7-12-23-13-8-21)15-18(25-10-5-2)19(17)26-11-6-3/h14-15H,4-13H2,1-3H3	4-(3,4,5-Tripropoxybenzoyl)morpholine	CCCOC1=CC(=CC(=C1OCCC)OCCC)C(=O)N2CCOCC2	3.5999999	116303	PubChem:(116303);PubChem class - safety and toxic	67108866	404.18393	511.095	4676_sirius_4865	4865
-2230	1	1	1	1	0.40898374889912736	-264.5752310916177	0.9999999999999999	176.16683433283143	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.42088	916.12	11416_sirius_12236	12236
-2231	1	1	1	1	0.4084749649524741	-206.4612611916133	0.9949748743718594	42.595772985572175	C25H26O13	[M + H]+	ZLKIEENUICCSFD	InChI=1S/C25H26O13/c26-11-3-1-10(2-4-11)23-17(7-13-14(28)5-12(27)6-16(13)36-23)37-25-22(33)20(31)18(9-35-25)38-24-21(32)19(30)15(29)8-34-24/h1-7,15,18-22,24-25,29-33H,8-9H2,(H2-,26,27,28)/p+1	null	C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC=C(C=C5)O)O)O)O	0.517883062	""	SuperNatural:(SN00331313);Natural Products:(UNPD186457)	1081344	535.14509	353.78923828125	2785_sirius_2867	2867
-2232	1	1	1	1	0.40846071676969675	-103.20922884992149	0.9999999999999999	110.00738680141282	C18H27NO	[M + H]+	JMJYEEGIQCTDMB	InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h3-4,6-7,10-12,15H,2,5,8-9,13-14,16-17H2,1H3	null	CCC=CCC=CCCC=CC=CC(=O)N1CCCC1	4.68723631	""	COCONUT:(CNP0273292);Natural Products:(UNPD145237);SuperNatural:(SN00253405)	3178496	274.21688	791.8523058987712	9873_sirius_10569	10569
-2233	1	1	1	1	0.4082493019970003	-267.72868299460475	0.9999999999999999	171.98609604382463	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.42182	900.73	11250_sirius_12053	12053
-2234	1	1	3	3	0.40799542441933895	-183.14073482271152	0.9944723618090452	71.91809623695298	C36H46O11	[M - H2O + H]+	JNBSJMPPKYBATA	InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C	3.4000001	10556255;101938464;102402603	COCONUT:(CNP0308273);Natural Products:(UNPD65804);PubChem:(10556255 101938464 102402603);SuperNatural:(SN00352039)	3178498	637.30295	861.45828125	10718_sirius_11484	11484
-2235	1	1	1	1	0.40783370062594637	-73.3686749086257	0.9999999999999999	42.08396085257489	C22H27NO3	[M + Na]+	NYSPLUVUHIKYHV	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2	null	C1CCN(C1)C(=O)C=CC=CCCCCC=CC2=CC3=C(C=C2)OCO3	5.0999999	50994145	COCONUT:(CNP0085239);PubChem:(50994145);PubMed;CHEBI:(70089)	2097250	376.18878	756.2336312214554	9447_sirius_10102	10102
-2236	1	1	1	1	0.40782232802047724	-76.5653922830938	0.9999999999999999	74.08907255467925	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.20158	675.7511328124999	8027_sirius_8535	8535
-2237	1	1	1	1	0.4077688142580493	-26.123771357605946	0.9999999999999999	38.979648575794556	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37936	996.2449999999999	12695_sirius_13691	13691
-2238	1	1	1	1	0.4076798479867769	-6.864382853891829	0.9999999999999999	48.13031905170243	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05083	288.4978125	1858_sirius_1907	1907
-2239	1	1	1	1	0.4075536079869704	-4.365082969389746	0.9999999999999999	58.26625547336512	C21H20O12	[M + H]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	465.1037	288.61625	1859_sirius_1908	1908
-2240	1	1	1	1	0.40738634955802505	-136.02722205885405	0.9999999999999999	64.00542236922513	C17H21NO5	[M + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	320.15006	442.1753335571289	3802_sirius_3927	3927
-2241	1	1	2	2	0.4072900520544635	-125.63736527854137	0.9999999999999999	136.7254581398834	C27H36O3	[M - H2O + H]+	FLGJKPPXEKYCBY	InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3	Quingestanol acetate (USAN)	CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)C#C	5.30000019	18142;133157;22246747;50986309;56843034	NORMAN:(NS00047430);COCONUT:(CNP0170168);PubChem:(18142 133157 22246747 50986309 56843034);CHEBI:(135661);MeSH:(18142);PubMed	2359398	391.26399	708.6520020555846	8627_sirius_9199	9199
-2242	1	1	1	1	0.40721313236441614	-326.93173575844037	0.9999999999999999	47.22960515648898	C19H25NO7	[M + H]+	DOLJWTINUGDGHB	InChI=1S/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22)	Ambcb7128909	CC(=O)C1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)(C)C)O)NC(=O)C	0.5	1076090;1330161;1426477;2927801;7082760;7276489;7276490;7276491;7276492;124718738;124718739;124718740;124718741	COCONUT:(CNP0207653);PubChem:(1076090 1330161 1426477 2927801 7082760 7276489 7276490 7276491 7276492 124718738 124718739 124718740 124718741);SuperNatural:(SN00070069);ZINC bio:(ZINC04043221)	3153922	380.1709	326.18150278907694	2441_sirius_2513	2513
-2243	1	1	1	1	0.40711000111751705	-150.33677628971256	0.9939698492462312	44.486417144026255	C32H32O15	[M + H]+	XHCIZLWHEPIQDR	InChI=1S/C32H32O15/c1-15(33)40-14-26-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-26)46-22-11-24-27(25(12-22)42-16(2)34)28(38)23(13-41-24)20-7-9-21(39-6)10-8-20/h7-13,26,29-32H,14H2,1-6H3	3-(4-methoxyphenyl)-4-oxo-7-[(2,3,4,6-tetra-O-acetylhexopyranosyl)oxy]-4H-chromen-5-yl acetate	CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C	2.5	3589671;16397034;99649204;99649206;99649207;99649210;124938938;124938939	COCONUT:(CNP0367681);PubChem:(3589671 16397034 99649204 99649206 99649207 99649210 124938938 124938939);SuperNatural:(SN00114417);ZINC bio:(ZINC79204450)	3153922	657.18251	366.845	2966_sirius_3054	3054
-2244	1	1	2	2	0.4070173115355611	-54.66607101601955	0.9999999999999999	64.64042394026323	C14H17NO7	[M + H]+	NVLTYOJHPBMILU	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2	Dhurrin	C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O	-0.899999976	107721;161355;4475719;5318256;12312945;22524280;133612500	HMDB:(30704 60471);ZINC bio:(ZINC04095731 ZINC04096638);MeSH:(107721 161355);Plantcyc:(CPD-1042 CPD-1103);PubMed;NORMAN:(NS00031982);COCONUT:(CNP0276082);KNApSAcK:(1442);Natural Products:(UNPD83035 UNPD110857 UNPD160563);PubChem:(107721 161355 4475719 5318256 12312945 22524280 133612500);CHEBI:(16267 27826);PubChem class - bio and metabolites;KEGG:(C01855 C05143);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1042 CPD-1103)	86436222	312.10848	105.13759675979614	582_sirius_595	595
-2245	1	1	1	1	0.4069121118762148	-109.87510453239416	0.9999999999999999	20.11771109221961	C18H25NO5	[M + Na]+	DJIVYOZJUUNZBB	InChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3	Oprea1_408571	CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	2.9000001	667778;2836879;3301107;7438129;7438132;11904355	COCONUT:(CNP0295370);Natural Products:(UNPD165379);PubChem:(667778 2836879 3301107 7438129 7438132 11904355);SuperNatural:(SN00321366);ZINC bio:(ZINC12416699);additional;Training Set;PubMed	3727426	358.1629	466.88546875	4107_sirius_4249	4249
-2246	1	1	1	1	0.4068238649592733	-7.439143591378207	0.9999999999999999	69.6501121347921	C21H20O11	[M + H]+	JPUKWEQWGBDDQB	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2	Trifolin	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	0.699999988	5742687;5282102;5282149;5318755;5462193;5488283;12011805;12358425;12358426;12358429;12358430;9911508;25201364;25203515;24211971;44155246;44258736;44258737;44258797;44258798;51521834;51521835;51402811;56961352;59557452;72551446;89719004;122537602;133564575;132211485;138107328	HMDB:(30864 37429);SuperNatural:(SN00011104 SN00351841 SN00160833 SN00311313 SN00161121 SN00395967 SN00011103 SN00011316 SN00020215 SN00381933 SN00007030 SN00354684 SN00020216 SN00143469 SN00143426);ZINC bio:(ZINC03869764 ZINC03869766 ZINC04102435 ZINC04349434 ZINC04349442 ZINC04654800 ZINC13424730 ZINC13424731);additional;MeSH:(5282102 5282149 5462193 5488283 12011805);Plantcyc:(CPD1F-453 CPD-7260);PubMed;COCONUT:(CNP0100377 CNP0187953 CNP0318474);KNApSAcK:(5135);Natural Products:(UNPD3825 UNPD167487 UNPD74738 UNPD117238 UNPD130282 UNPD7393 UNPD47810 UNPD69841 UNPD86169 UNPD13879 UNPD54049 UNPD148092);PubChem:(5742687 5282102 5282149 5318755 5462193 5488283 12011805 12358425 12358426 12358429 12358430 9911508 25201364 25203515 24211971 44155246 44258736 44258737 44258797 44258798 51521834 51521835 51402811 56961352 59557452 72551446 89719004 122537602 133564575 132211485 138107328);YMDB Mine;CHEBI:(75797 30200 76104 31742 75796 75791);PubChem class - bio and metabolites;KEGG:(C12249 C12626);Training Set;Biocyc:(CPD1F-453 CPD-7260)	34380376446	449.10839	329.4053466796875	2479_sirius_2552	2552
-2247	1	1	1	1	0.40677279507260256	-69.9090607867442	0.9999999999999999	118.00988071528732	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.15999	614.6392871791845	6687_sirius_7062	7062
-2248	1	1	1	1	0.40672568145146754	-205.9225384112441	0.9999999999999999	33.86692918232048	C22H36O13	[M + Na]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	531.20542	254.63	1388_sirius_1422	1422
-2249	1	1	1	1	0.40671584966862045	-154.69548366291713	0.9999999999999999	134.18304660282675	C13H12N2O2	[M + H]+	ZYSKQOWZMQEBBD	InChI=1S/C13H12N2O2/c1-3-15-10-7-5-4-6-9(10)12-11(13(15)16)8(2)14-17-12/h4-7H,3H2,1-2H3	Oprea1_492021	CCN1C2=CC=CC=C2C3=C(C1=O)C(=NO3)C	1.89999998	2752500	COCONUT:(CNP0029571);PubChem:(2752500);SuperNatural:(SN00125641);ZINC bio:(ZINC03847576)	3153922	229.0978	560.8028125000001	5670_sirius_5947	5947
-2250	1	1	1	1	0.40671036627747437	-80.22930644019998	0.9999999999999999	72.55140629554583	C10H11NO4	[M + H]+	XHBLRJRZRFZSGW	InChI=1S/C10H11NO4/c11-7(10(12)13)3-6-1-2-8-9(4-6)15-5-14-8/h1-2,4,7H,3,5,11H2,(H,12,13)	3-(1,3-Benzodioxol-5-yl)alanine	C1OC2=C(O1)C=C(C=C2)CC(C(=O)O)N	0.514906228	584658;11009162;12918717;22091662	COCONUT:(CNP0242743);Natural Products:(UNPD132063);PubChem:(584658 11009162 12918717 22091662);SuperNatural:(SN00375682)	3178498	210.07657	69.32266174316408	353_sirius_361	361
-2251	1	1	1	1	0.4066329145504158	-109.65268987605742	0.9999999999999999	104.39700802995857	C23H32O7	[M + H]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	421.2227	519.9762499999999	4866_sirius_5070	5070
-2252	1	1	1	1	0.4065173469517215	-257.94972239873545	0.9999999999999999	62.756610204342	C27H46N2O2	[M + H]+	FWPHMCBZOHPJSY	InChI=1S/C27H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-27(30)29-24-25-20-19-21-26(23-25)31-2/h10-11,19-21,23H,3-9,12-18,22,24H2,1-2H3,(H2,28,29,30)	null	CCCCCCCCC=CCCCCCCCCNC(=O)NCC1=CC(=CC=C1)OC	8.69999981	71770431	COCONUT:(CNP0079245);PubChem:(71770431);PubMed	2097218	431.36365	851.065	10572_sirius_11324	11324
-2253	1	1	1	1	0.4064962176849552	-173.1657899543303	0.9999999999999999	41.87412516340022	C22H18N2O3	[M + H]+	BNVMMAAJZWZLHS	InChI=1S/C22H18N2O3/c1-15-11-12-16(22-24-18-9-5-6-10-20(18)27-22)13-19(15)23-21(25)14-26-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,23,25)	Oprea1_627070	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=O)COC4=CC=CC=C4	4.69999981	1366986	PubChem:(1366986);CHEBI:(94027)	34	359.13939	531.6604687500001	5114_sirius_5334	5334
-2254	1	1	1	1	0.4063890671358803	-194.45785010187973	0.9999999999999999	168.13400471294673	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.35898	914.8075	11433_sirius_12257	12257
-2255	1	1	1	1	0.4063288323395542	-14.757347511272572	0.9999999999999999	80.84992641052354	C26H32O11	[M - H2O + H]+	SPWHQAUMLDQOFU	InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO	0.100000001	5316442;23786437;38352377;38352382;51693289;51693290;66552022;72375547;100914516;101453988;124900032;131752879;133556332	COCONUT:(CNP0256627);HMDB:(40636);KNApSAcK:(33622);Natural Products:(UNPD224406 UNPD88078 UNPD218069 UNPD40606 UNPD109793 UNPD102372 UNPD178871 UNPD180354 UNPD18008);PubChem:(5316442 23786437 38352377 38352382 51693289 51693290 66552022 72375547 100914516 101453988 124900032 131752879 133556332);SuperNatural:(SN00337487 SN00029014 SN00316843 SN00033053 SN00251800 SN00037677 SN00029015 SN00397893 SN00244339 SN00033052 SN00249995 SN00289263 SN00037678);ZINC bio:(ZINC31159879 ZINC31159883 ZINC31159887 ZINC31159891 ZINC35456714 ZINC35456718);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	503.19199	306.0515625	2162_sirius_2219	2219
-2256	1	1	3	3	0.4060778238172835	-136.15297221834496	0.9999999999999999	64.91680660536525	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13956	468.1711328125	4116_sirius_4258	4258
-2257	1	1	1	1	0.40606637208796303	-32.75670999946222	0.9999999999999999	96.77659264935016	C22H29NO3	[M + H]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	356.2226	794.5943033218384	9896_sirius_10594	10594
-2258	1	1	3	3	0.4060316511104154	-106.11610410190072	0.9999999999999999	56.82607926043583	C12H21N3O6	[M - H2O + H]+	JAAJGIIASALJIT	InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)	null	CC(=O)NCCCC(C(=O)O)NC(=O)CCC(C(=O)O)N	-4.0999999	131752643	COCONUT:(CNP0319610);HMDB:(39423);Natural Products:(UNPD80205);PubChem:(131752643);SuperNatural:(SN00266372);PubChem class - bio and metabolites	19955722	286.14004	59.1	119_sirius_124	124
-2259	1	1	1	1	0.40602546965733477	-314.48224673927706	0.9999999999999999	57.56979456163231	C30H34N2O6	[M + H]+	INAINLMJFHZGIO	InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33)	null	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC	6.80000019	45055303;75088220;92217373	PubChem:(45055303 75088220 92217373);PubChem class - safety and toxic	67108866	519.24969	592.834248046875	6293_sirius_6636	6636
-2260	1	1	1	1	0.4059768957201117	-68.70034771075666	0.9999999999999999	95.81082626724927	C21H24O6	[M - H2O + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	355.15439	553.4408294677735	5517_sirius_5782	5782
-2261	1	2	1	1	0.40597074897782764	-218.36557785949938	0.9999999999999999	31.303019723787976	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26282	545.2650000000001	5389_sirius_5631	5631
-2262	1	1	1	1	0.40581365216096243	-69.93934696328324	0.9999999999999999	136.85945433494427	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.2641	913.1619682715248	11424_sirius_12245	12245
-2263	1	1	2	2	0.4055814561149652	-99.80044575926068	0.9999999999999999	131.53731876469516	C14H18O4	[M + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	251.12795	553.4125	5547_sirius_5815	5815
-2264	1	1	1	1	0.4055253890913187	-109.89739917522415	0.9999999999999999	215.853446618145	C27H34O3	[M + H]+	ZHKFZFYUBBVZGB	InChI=1S/C27H34O3/c1-20(11-7-8-12-21(2)15-10-18-28)13-9-14-22(3)16-17-24-23(4)26(30)25(29)19-27(24,5)6/h7-18,25,29H,19H2,1-6H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C	6.80000019	101873878;102387790	COCONUT:(CNP0132487);PubChem:(101873878 102387790);KEGG Mine	8592031746	407.25853	549.769410964953	5459_sirius_5714	5714
-2265	1	1	1	1	0.4055136073716072	-644.4977547652159	0.9999999999999999	48.67197206156953	C26H35NO12	[M + H]+	CGXWHRBULBGYJY	InChI=1S/C26H35NO12/c1-3-36-19(31)5-4-13-8-15-16(14-9-18(30)27-10-14)12-37-22(15)23(35-2)21(13)39-25-26(34,6-7-28)24(33)20(32)17(11-29)38-25/h8,12,14,17,20,24-25,28-29,32-34H,3-7,9-11H2,1-2H3,(H,27,30)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)(CCO)O)OC)OC=C2C4CC(=O)NC4	-0.0422368236	""	COCONUT:(CNP0334909);SuperNatural:(SN00171253)	3145728	554.22388	346.5748046875	2701_sirius_2781	2781
-2266	1	1	3	3	0.4054933184220055	-85.27785023197139	0.9999999999999999	71.19685180512201	C25H32O8	[M + H3N + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	478.24388	711.845	8726_sirius_9308	9308
-2267	1	1	1	1	0.40543489854207077	-362.1988658792506	0.9999999999999999	75.94675294537562	C31H34N2O7	[M + H]+	VKVVSXODIFMGGD	InChI=1S/C31H34N2O7/c1-19-14-24(34)23(18-32-10-12-33(13-11-32)21-6-8-22(36-2)9-7-21)30-28(19)29(35)25(40-30)15-20-16-26(37-3)31(39-5)27(17-20)38-4/h6-9,14-17,34H,10-13,18H2,1-5H3	null	CC1=CC(=C(C2=C1C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)O2)CN4CCN(CC4)C5=CC=C(C=C5)OC)O	4.9000001	56730359;76397710;95399459	COCONUT:(CNP0060225);PubChem:(56730359 76397710 95399459);SuperNatural:(SN00155175);ZINC bio:(ZINC71389186)	3153922	547.24454	597.0041204833983	6332_sirius_6676	6676
-2268	1	1	1	1	0.4054196624226616	-268.8716992301615	0.9999999999999999	177.0092746860116	C34H44O7	[M + H]+	CQRFHOWCNZAKAM	InChI=1S/C34H44O7/c1-20-27(39-22(3)35)18-25-19-34(8)21(2)26(41-28(37)15-14-24-12-10-9-11-13-24)16-17-33(34,7)31(38)30(40-23(4)36)29(20)32(25,5)6/h9-15,25-27,30-31,38H,2,16-19H2,1,3-8H3	null	CC1=C2C(C(C3(CCC(C(=C)C3(CC(C2(C)C)CC1OC(=O)C)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C	5.9085288	""	COCONUT:(CNP0097711)	2097152	565.31668	928.09	11691_sirius_12544	12544
-2269	1	1	1	1	0.4053867792967806	-4.671436359782442	0.9999999999999999	70.93781055280255	C16H18O9	[M + Na]+	CWVRJTMFETXNAD	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)	Heriguard	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	-0.400000006	9476;73081;91492;1794424;1794425;1794426;1794427;348159;7003561;7067332;7067333;7067334;7067335;5280633;5282098;5315832;5318529;6353336;6436237;6537496;6574999;6575000;6604240;6604619;6875767;12310829;12310830;12310831;9998242;11870307;11870308;11870309;11870310;16757870;26297970;25210304;24207715;25244622;25789091;44135450;44426057;51136363;53744398;57476659;60074140;58545420;59400402;58877657;68047465;68056103;70639896;71314735;71314736;75360770;76319361;89007322;90714044;89043351;89049934;90057486;90835443;90933851;92448125;89360385;91150816;94854309;89953037;102053183;123134024;123773323;123426002;123802666;129010242;131707983;134694233;134725522;134298658;139557019	HMDB:(3164 29278 32849 40690);SuperNatural:(SN00282142 SN00177844 SN00134926 SN00272998 SN00387708 SN00156132 SN00156298 SN00383487 SN00354548 SN00243784 SN00286759 SN00161467 SN00133578 SN00287762 SN00358540 SN00002781 SN00158572 SN00379641 SN00344288 SN00285739 SN00158497 SN00348645 SN00380369 SN00256471 SN00050532 SN00307664 SN00006879 SN00037353);ZINC bio:(ZINC01532490 ZINC01532763 ZINC01599733 ZINC02138728 ZINC03947475 ZINC03947476 ZINC04096248 ZINC04102407 ZINC05567588 ZINC12153524 ZINC13508092 ZINC17263588 ZINC27644079);additional;MeSH:(73081 348159 1794427 5280633 5315832 6436237 12310829);Plantcyc:(CAFFEOYLQUINATE);PubMed;NORMAN:(NS00015066);COCONUT:(CNP0148557 CNP0182857);KNApSAcK:(49091);Natural Products:(UNPD19126 UNPD135177 UNPD226240 UNPD33682 UNPD182361 UNPD224133 UNPD224611 UNPD127950 UNPD209950 UNPD85158 UNPD230482 UNPD129293 UNPD222004 UNPD209933 UNPD163715 UNPD207559 UNPD207630 UNPD109307 UNPD187115 UNPD207560 UNPD98798 UNPD211502 UNPD211484 UNPD35448 UNPD118510 UNPD107088 UNPD11387 UNPD105351 UNPD106185 UNPD76313 UNPD24385);PubChem:(9476 73081 91492 1794424 1794425 1794426 1794427 348159 7003561 7067332 7067333 7067334 7067335 5280633 5282098 5315832 5318529 6353336 6436237 6537496 6574999 6575000 6604240 6604619 6875767 12310829 12310830 12310831 9998242 11870307 11870308 11870309 11870310 16757870 26297970 25210304 24207715 25244622 25789091 44135450 44426057 51136363 53744398 57476659 60074140 58545420 59400402 58877657 68047465 68056103 70639896 71314735 71314736 75360770 76319361 89007322 90714044 89043351 89049934 90057486 90835443 90933851 92448125 89360385 91150816 94854309 89953037 102053183 123134024 123773323 123426002 123802666 129010242 131707983 134694233 134725522 134298658 139557019);CHEBI:(16384 16112 143036 139434 57644 57754 143538 75489 95271);PubChem class - bio and metabolites;KEGG:(C00852 C17147);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CAFFEOYLQUINATE)	121563518	377.08475	218.764765625	1001_sirius_1029	1029
-2270	1	1	1	1	0.4048756569652808	-129.77907359112453	0.9974874371859297	32.56743715636642	C16H23NO3	[M + H]+	BZWGQWPNQWNJMA	InChI=1S/C16H23NO3/c1-20-15-10-13(6-8-14(15)18)11-17-16(19)9-7-12-4-2-3-5-12/h6,8,10,12,18H,2-5,7,9,11H2,1H3,(H,17,19)	N-Vanillylcyclopentanepropionamide	COC1=C(C=CC(=C1)CNC(=O)CCC2CCCC2)O	3.0999999	3064434	PubChem:(3064434);PubChem class - safety and toxic	67108866	278.17547	498.9005322265625	4540_sirius_4718	4718
-2271	1	1	1	1	0.40474815486372584	-251.40007123239002	0.9999999999999999	83.78256057137007	C21H31NO	[M + H]+	ZLIHBZFNMQLPOT	InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3	1-methyl-2-undecylquinolin-4-one	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	7.19999981	5319811	COCONUT:(CNP0280521);Natural Products:(UNPD165624);PubChem:(5319811);SuperNatural:(SN00036108);ZINC bio:(ZINC01554395);additional;MeSH:(5319811);Training Set;PubMed	3727430	314.24851	825.73375	10251_sirius_10984	10984
-2272	1	1	1	1	0.4046364942770915	-239.88430201856698	0.9999999999999999	48.990910382958894	C17H23NO6	[M + H]+	VEPJDXJBPAPOJL	InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	ethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate	CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1	2.0999999	54758795	PubChem:(54758795);PubChem class - safety and toxic	67108866	338.16022	259.89250000000004	1436_sirius_1474	1474
-2273	1	1	1	1	0.4045082117131829	-339.2292512650518	0.9999999999999999	85.08082017303074	C26H33NO3	[M + H]+	MZNYKIXDEPFZJF	InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)	Rel-Endiandramide B	CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6	5.5999999	54669854;56658431	COCONUT:(CNP0099466);PubChem:(54669854 56658431);PubMed;CHEBI:(69318)	2097250	408.25391	831.2181250000001	10319_sirius_11055	11055
-2274	1	1	1	1	0.4044456755869625	-254.57276659277665	0.9999999999999999	61.106328728659534	C23H27N3O6	[M + H]+	KYQSHYMQDINVPO	InChI=1S/C23H27N3O6/c1-13(2)20-23(29)26(16-9-7-6-8-15(16)22(28)25-20)12-19(27)24-14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,13,20H,12H2,1-5H3,(H,24,27)(H,25,28)	null	CC(C)C1C(=O)N(C2=CC=CC=C2C(=O)N1)CC(=O)NC3=CC(=C(C(=C3)OC)OC)OC	2.5	71754443;71831265;98207383	COCONUT:(CNP0400590);PubChem:(71754443 71831265 98207383);SuperNatural:(SN00114324);ZINC bio:(ZINC79194252)	3153922	442.19806	250.25625000000002	1327_sirius_1361	1361
-2275	1	1	1	1	0.4041612583346339	-82.66395300649982	0.9999999999999999	87.06718483544039	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.12842	383.1663519287109	3122_sirius_3213	3213
-2276	1	1	1	1	0.4041118825871339	-14.620101184692276	0.9999999999999999	58.83276252919008	C15H18O8	[M + H3N + H]+	GVRIYIMNJGULCZ	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)	Melilotoside	C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.391159326	101800;5117619;5280759;5316113;6275271;15560466;22524167;25202776;25796113;40473153;56612793;59950525;90790769;91501158	HMDB:(33581 60077);SuperNatural:(SN00006891 SN00389835 SN00321026 SN00020472);ZINC bio:(ZINC04096644 ZINC13540313);additional;Plantcyc:(CPD-459 CPD-7417);PubMed;COCONUT:(CNP0042952 CNP0356741);Natural Products:(UNPD147115 UNPD230548 UNPD139208);PubChem:(101800 5117619 5280759 5316113 6275271 15560466 22524167 25202776 25796113 40473153 56612793 59950525 90790769 91501158);CHEBI:(62251 62223 58181 17531);PubChem class - bio and metabolites;KEGG:(C05839 C05158);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7417 CPD-459)	87746922	344.13447	229.59560873031614	1116_sirius_1146	1146
-2277	1	1	2	2	0.4040223808318859	-65.49287133688796	0.9999999999999999	145.85052991408784	C13H12O4	[M + H]+	VOZJBFJHMHRLDN	InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3	ACMC-20lqqg	COC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.55134201	9921021;10014150;71326308	COCONUT:(CNP0217968);KNApSAcK:(37498);Natural Products:(UNPD115688 UNPD224380);PubChem:(9921021 10014150 71326308);SuperNatural:(SN00020727 SN00159811);ZINC bio:(ZINC14591330);PubMed	3186770	233.08111	629.9223214721679	7065_sirius_7474	7474
-2278	1	1	1	2	0.40389200523893254	-85.88591666628872	0.6979899497487438	74.37549085808843	C8H14N3O6P	[M + K]+	VWFCHDSQECPREK	InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)	Cidofovir	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	-3.5999999	513605;60613;466146;29922751;44450793;72199818;74600675;101246335	HMDB:(14513);ZINC bio:(ZINC21986258 ZINC28762983);additional;HSDB:(113852-37-2);MeSH:(60613);PubMed;NORMAN:(NS00009485);COCONUT:(CNP0074920);PubChem:(513605 60613 466146 29922751 44450793 72199818 74600675 101246335);CHEBI:(530615 134514 3696);PubChem class - bio and metabolites;KEGG:(C06909);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	318.02641	59.253125	121_sirius_126	126
-2279	1	1	1	1	0.4038856034553207	-131.74265677807685	0.9999999999999999	221.52271141542852	C8H13NO5	[M + H]+	VTIRMWCDXGHHAD	InChI=1S/C8H13NO5/c10-3-1-2-9-4(3)6(11)7(12)5(9)8(13)14/h3-7,10-12H,1-2H2,(H,13,14)	1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid	C1CN2C(C1O)C(C(C2C(=O)O)O)O	-3.70000005	14863932;14863933;44193560;121370796	COCONUT:(CNP0252064);KNApSAcK:(36643);Natural Products:(UNPD139555);PubChem:(14863932 14863933 44193560 121370796)	2129938	204.08702	62.688438162855874	185_sirius_193	193
-2280	1	3	1	8	0.40387197288907606	-293.00960938612445	0.032160804020100506	15.829770360576322	C33H38N2O9	[M + H]+	PDIBFIAKLCTGGD	InChI=1S/C33H38N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-14,22,24,27-28,31,34H,9-10,15-16H2,1-6H3	null	COC1C(C=C2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.9689939	""	COCONUT:(CNP0277769);Natural Products:(UNPD6910)	2129920	607.26588	366.2425	2954_sirius_3039	3039
-2281	1	1	1	1	0.40373095373955914	-111.78961869752762	0.9959798994974874	65.72310459736292	C40H56O5	[M + Na]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	639.40266	913.2231175669667	11423_sirius_12244	12244
-2282	1	1	1	1	0.40370005401974174	-139.5814828664226	0.9999999999999999	109.12944456527481	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15478	462.4679060666822	4063_sirius_4204	4204
-2283	1	1	1	1	0.4034111768544422	-169.54666603195344	0.9999999999999999	198.7857381951887	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.3597	979.825	12461_sirius_13406	13406
-2284	1	1	2	2	0.4032617228428256	-73.27450340737087	0.9999999999999999	66.69589088331928	C11H20O5	[M + H]+	MFSMRLNNRGLWQD	InChI=1S/C11H20O5/c1-2-3-4-5-6-8(11(15)16)9(12)7-10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)	null	CCCCCCC(C(CC(=O)O)O)C(=O)O	1.70000005	57509503	COCONUT:(CNP0221610);PubChem:(57509503);SuperNatural:(SN00042092 SN00042091 SN00042090 SN00042093);ZINC bio:(ZINC72320535 ZINC72320536 ZINC72320537 ZINC72320538);additional;Training Set	3694594	233.13864	286.7475	1839_sirius_1888	1888
-2285	1	1	1	1	0.4030809527647373	-32.53887304294717	0.9999999999999999	39.67338133412625	C19H21NO2	[M + H]+	ORJVQPIHKOARKV	InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3	Nuciferin	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC	3.4000001	10146;22156;3108374;11860168	COCONUT:(CNP0245929 CNP0314435);KNApSAcK:(25976);Natural Products:(UNPD35205 UNPD182207);PubChem:(10146 22156 3108374 11860168);SuperNatural:(SN00155779 SN00246457);ZINC bio:(ZINC00320695);additional;MeSH:(10146);PubChem class - safety and toxic;Training Set;PubMed	70836310	296.16525	343.7375278049285	2671_sirius_2750	2750
-2286	1	1	1	1	0.4029784728989183	-49.58273183126453	0.9999999999999999	114.24290901265782	C18H26O10	[M + H3N + H]+	NJMQSVWMCODQIP	InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol	C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O	-2.29999995	14079044;14079045	SuperNatural:(SN00029891 SN00392768);ZINC bio:(ZINC31166343);additional;Plantcyc:(CPD-14739);PubMed;COCONUT:(CNP0163804);KNApSAcK:(31877);Natural Products:(UNPD100773 UNPD44842 UNPD128037);PubChem:(14079044 14079045);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14739)	20637778	420.18738	252.35015971134692	1341_sirius_1375	1375
-2287	1	1	1	1	0.4029305295786307	-188.21357397633392	0.9999999999999999	101.29589959216146	C16H10N2O5	[M + H]+	PWZWHCDOYSVJMU	InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21)	null	C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	2.5999999	46846127	COCONUT:(CNP0351827);MeSH:(46846127);Natural Products:(UNPD204462);PubChem:(46846127);PubMed	2129990	311.06707	203.756708984375	884_sirius_909	909
-2288	1	1	1	1	0.4028537491292717	-150.75659931849796	0.9999999999999999	49.130300854057595	C19H19NO2	[M + H]+	FXTBDJZGDJJCQU	InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3	Oprea1_105893	CN(C)CCC1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2	4.5	161379;4058512	COCONUT:(CNP0046040 CNP0254785);KNApSAcK:(26050);Natural Products:(UNPD112357);PubChem:(161379 4058512);SuperNatural:(SN00001274 SN00381173);CHEBI:(132896);ZINC bio:(ZINC00187287);additional;MeSH:(161379);Training Set;PubMed	3727478	294.14933	392.65360810195926	3248_sirius_3346	3346
-2289	1	1	1	1	0.40276064161480923	-74.44962115971464	0.9999999999999999	188.52428264915176	C20H20O5	[M + H]+	QFUXQRHAJWXPGP	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3	(+)-zuonin A	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	4.0999999	234441;338287;442873;12310040;12310041;11175182;51381166;51406927;51406928;102004863;101415308	COCONUT:(CNP0253717);KNApSAcK:(2605);Natural Products:(UNPD165210 UNPD120881 UNPD9422 UNPD47588 UNPD112369 UNPD153642 UNPD60334);PubChem:(234441 338287 442873 12310040 12310041 11175182 51381166 51406927 51406928 102004863 101415308);SuperNatural:(SN00156197 SN00011389 SN00237407 SN00002443 SN00011388 SN00270651 SN00157228 SN00011387);CHEBI:(24);ZINC bio:(ZINC01666393 ZINC04777667 ZINC04777668 ZINC04777669);MeSH:(338287);KEGG:(C10616);PubMed	3187062	341.13901	603.14	6404_sirius_6752	6752
-2290	1	1	1	1	0.4027555613109864	-110.1502359277682	0.9999999999999999	213.47581461154178	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.41975	893.742734375	11145_sirius_11934	11934
-2291	1	1	1	1	0.40233332156913215	-307.00584184447905	0.9874371859296482	36.798565949534165	C22H33NO10	[M + H]+	TVUFOKXECAEVJJ	InChI=1S/C22H34NO10/c1-23(2,3)8-9-31-17(25)7-6-13-10-14(29-4)21(15(11-13)30-5)33-22-20(28)19(27)18(26)16(12-24)32-22/h6-7,10-11,16,18-20,22,24,26-28H,8-9,12H2,1-5H3/q+1	null	C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC	-0.476721346	""	COCONUT:(CNP0233613);Natural Products:(UNPD19539 UNPD184842);SuperNatural:(SN00392640 SN00269109)	3178496	472.2189	392.6675	3247_sirius_3345	3345
-2292	1	2	1	2	0.4021997192542261	-236.11010266692668	0.18090452261306533	41.832154668211246	C16H28N2O3	[M + Na]+	RIAPBRKKAYFGGL	InChI=1S/C16H28N2O3/c1-13(19)18-10-6-14(11-16(20)21)15(12-18)5-9-17-7-3-2-4-8-17/h14-15H,2-12H2,1H3,(H,20,21)	null	CC(=O)N1CCC(C(C1)CCN2CCCCC2)CC(=O)O	-1.20000005	28959691;28959692	COCONUT:(CNP0059164);PubChem:(28959691 28959692);SuperNatural:(SN00024656);ZINC bio:(ZINC20463041)	3153922	319.19969	690.37578125	8291_sirius_8836	8836
-2293	1	1	1	1	0.40219447794202107	-98.0140954089925	0.9999999999999999	66.06048843136816	C36H40N2O6	[M + H]+	ZWDCRRZEPLDPMM	InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.5999999	10461146;131752844	COCONUT:(CNP0222065);HMDB:(40521);Natural Products:(UNPD101978);PubChem:(10461146 131752844);SuperNatural:(SN00225970);PubChem class - bio and metabolites;MeSH:(10461146 131752844);PubMed	19955790	597.29711	803.935546875	9977_sirius_10684	10684
-2294	1	1	1	1	0.40211970236658795	-129.45473526726846	0.9999999999999999	27.91304918494609	C27H32O17	[M - H2O + H]+	BNVMRJRCAPIWKU	InChI=1S/C27H32O17/c1-38-10-4-3-8(30)14-17(33)15-11(5-9(31)22(39-2)25(15)43-23(10)14)40-26-21(37)19(35)24(13(7-29)42-26)44-27-20(36)18(34)16(32)12(6-28)41-27/h3-5,12-13,16,18-21,24,26-32,34-37H,6-7H2,1-2H3	null	COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC	-1.8264823	""	COCONUT:(CNP0409985);Natural Products:(UNPD219855)	2129920	611.16112	199.45907333042237	848_sirius_873	873
-2295	1	1	2	2	0.4019503024284192	-215.67533212044626	0.9999999999999999	86.8883805821645	C17H21NO4	[M + H]+	SXMGPVCNUOXFBE	InChI=1S/C17H21NO4/c1-20-14-11-16-15(21-12-22-16)10-13(14)6-2-3-7-17(19)18-8-4-5-9-18/h3,7,10-11H,2,4-6,8-9,12H2,1H3	(E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCC3)OCO2	2.70000005	21635767	COCONUT:(CNP0214236);Natural Products:(UNPD222629 UNPD62437);PubChem:(21635767);SuperNatural:(SN00338584)	3178498	304.15503	603.955	6477_sirius_6833	6833
-2296	1	1	1	1	0.4017231119254998	-245.7115369996355	0.9999999999999999	52.444000828485706	C28H30N2O4	[M + H]+	AKRAYSGCOJUJFQ	InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3	N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC	5.0	38371	PubChem:(38371);PubChem class - safety and toxic	67108866	459.22859	618.2199999999999	6791_sirius_7180	7180
-2297	1	1	1	1	0.40165644494782476	-72.20165503965258	0.9999999999999999	50.55451814637186	C21H34O11	[M + H3N + H]+	AOMOJMFQSLZWRN	InChI=1S/C21H34O11/c1-10-4-11(23)5-20(2,3)12(10)6-29-18-16(26)15(25)14(24)13(32-18)7-30-19-17(27)21(28,8-22)9-31-19/h4,12-19,22,24-28H,5-9H2,1-3H3	jasminoside T	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C	-2.5999999	71552548	COCONUT:(CNP0387297);Natural Products:(UNPD212727);PubChem:(71552548);PubMed	2129986	480.24453	310.83	2221_sirius_2279	2279
-2298	1	1	1	1	0.4014221609149504	-42.900947970719905	0.9999999999999999	34.47702180645082	C14H31NO	[M + H]+	HCYSJBICYOIBLS	InChI=1S/C14H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16/h15-16H,2-14H2,1H3	2-Dodecylamino-ethanol	CCCCCCCCCCCCNCCO	4.69999981	85512;101936510	NORMAN:(NS00052555);PubChem:(85512 101936510);PubMed	262210	230.24793	623.5069337191087	6881_sirius_7275	7275
-2299	1	1	1	2	0.40131432052502236	-309.16111769359856	0.9422110552763819	44.894593474713744	C32H36O7	[M + H]+	JCOLZZJGWFJBHK	InChI=1S/C32H36O7/c1-16(2)7-9-21-27-20(10-8-18(4)37-27)25(34)24-26(35)22-13-19-14-23-30(5,6)39-31(29(19)36,12-11-17(3)15-33)32(22,23)38-28(21)24/h7-8,10-11,13,18-19,23,33-34H,9,12,14-15H2,1-6H3	null	CC1C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)CO)CC=C(C)C	4.52833652	""	COCONUT:(CNP0161810);Natural Products:(UNPD170486);SuperNatural:(SN00330668)	3178496	533.25484	962.4024999999999	12229_sirius_13144	13144
-2300	1	1	1	1	0.4011743544368058	-139.84852920301998	0.9999999999999999	111.62223452053824	C17H25NO	[M + H]+	DLRWKNLMJAIFQB	InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3	null	CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	4.5	69245534;121596424;121596425	NORMAN:(NS00017944);Training Set;PubChem:(69245534 121596424 121596425);additional	802818	260.20111	767.518310546875	9595_sirius_10264	10264
-2301	1	1	1	1	0.4009364348212347	-135.11521206588554	0.9999999999999999	79.59391180337761	C12H10O3	[M + H]+	YZBILXXOZFORFE	InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)	zlchem 1096	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)O	2.34148526	349181;3331103	NORMAN:(NS00027724);PubChem class - safety and toxic;PubChem:(349181 3331103);PubMed;ZINC bio:(ZINC00128920)	67379266	203.07055	614.2887499999999	6698_sirius_7073	7073
-2302	1	1	1	1	0.400843049728193	-227.9306437103984	0.9999999999999999	153.80714279654455	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.359	933.638125	11764_sirius_12623	12623
-2303	1	1	1	1	0.4008186650538087	-101.42903399678106	0.9999999999999999	64.48707556676638	C18H18O7	[M + Na]+	WJYFLYDUGXWVMP	InChI=1S/C18H18O7/c1-11(19)23-14-8-9-15-18(25-15,16(14)24-12(2)20)10-22-17(21)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3	d,l-Senepoxyde	CC(=O)OC1C=CC2C(C1OC(=O)C)(O2)COC(=O)C3=CC=CC=C3	1.39999998	329239;10871693;11198784;10427700	COCONUT:(CNP0177651);Natural Products:(UNPD42114 UNPD104041);PubChem:(329239 10871693 11198784 10427700);SuperNatural:(SN00268136 SN00276100)	3178498	369.09491	573.897685546875	5879_sirius_6178	6178
-2304	1	2	1	4	0.4007308322369581	-744.1244528250318	0.3673366834170854	25.10128603069206	C42H47NO10	[M + H]+	HPWOCVSXSRYEIG	InChI=1S/C42H47NO10/c1-3-50-41(48)40-30(19-45)35-25-10-11-33(47)28(15-25)27-14-24-12-13-43-32(24)16-23(27)9-8-22(18-44)21-51-38-29-17-34(42(2,49)26-6-4-5-7-26)52-37(29)31(20-46)39(53-40)36(35)38/h12-14,16,19,22,26,28,34,43-44,46,49H,3-11,15,17-18,20-21H2,1-2H3	null	CCOC(=O)C1=C(C2=C3CCC(=O)C(C3)C4=C(CCC(COC5=C2C(=C(C6=C5CC(O6)C(C)(C7CCCC7)O)CO)O1)CO)C=C8C(=C4)C=CN8)C=O	6.21268797	""	COCONUT:(CNP0416665)	2097152	726.32706	550.755625	5463_sirius_5718	5718
-2305	1	4	1	6	0.40060741968996116	-451.487438294872	0.04472361809045227	61.79746389427825	C34H53N7O6	[M + H]+	MJZKGHCEKPFZFW	InChI=1S/C34H53N7O6/c1-21(2)13-25(19-42)38-31(44)17-30(43)27(14-22(3)4)39-34(47)29(16-24-18-35-20-37-24)41-33(46)28(15-23-9-6-5-7-10-23)40-32(45)26-11-8-12-36-26/h5-7,9-10,18,20-22,25-30,36,42-43H,8,11-17,19H2,1-4H3,(H,35,37)(H,38,44)(H,39,47)(H,40,45)(H,41,46)	(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide	CC(C)CC(CO)NC(=O)CC(C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3)O	2.0	449502	PubChem:(449502);PubChem class - bio and metabolites	16777218	656.4157	709.0471875000001	8635_sirius_9207	9207
-2306	1	1	1	1	0.40046050703821456	-281.92154511112335	0.9999999999999999	33.35917750418241	C19H26N2O5	[M + H]+	HSKXWFTZDRCVHZ	InChI=1S/C19H26N2O5/c1-4-5-6-7-8-9-20-18(23)16-17(22)12-10-14(25-2)15(26-3)11-13(12)21-19(16)24/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,21,22,24)	3-[(heptylamino)-hydroxymethylidene]-6,7-dimethoxy-1H-quinoline-2,4-dione	CCCCCCCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O	4.0999999	54678153	COCONUT:(CNP0373000);PubChem:(54678153);ZINC bio:(ZINC02145500)	2105346	363.1919	559.4075	5634_sirius_5910	5910
-2307	1	1	1	1	0.4003130907755797	-103.81318769293196	0.9999999999999999	9.814946566949683	C10H9NO2S	[M + H]+	DOEWDSDBFRHVAP	InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3	ACMC-20aplw	CC1=CC=C(C=C1)S(=O)(=O)C=CC#N	1.39999998	2301;5353431;6604905	PubChem:(2301 5353431 6604905);CHEBI:(85928 92270);additional;PubChem class - bio and metabolites;MeSH:(5353431);PubChem class - safety and toxic;Training Set;PubMed	84426854	208.04384	481.3025	4281_sirius_4437	4437
-2308	1	1	1	1	0.4002398058312589	-287.2903575096232	0.9999999999999999	89.42643202416309	C27H26O6	[M + H]+	DTISUKQMWIIHPG	InChI=1S/C27H26O6/c1-31-24-13-23-20(17-6-4-14-11-15(28)5-7-16(14)25(17)24)12-22(30)27(33-23)19-8-9-21(29)26-18(19)3-2-10-32-26/h5,7-9,11,13,22,27-30H,2-4,6,10,12H2,1H3	null	COC1=C2C(=C3CC(C(OC3=C1)C4=C5CCCOC5=C(C=C4)O)O)CCC6=C2C=CC(=C6)O	5.29222965	""	COCONUT:(CNP0096410);SuperNatural:(SN00171696)	3145728	447.18047	536.73875	5211_sirius_5439	5439
-2309	1	1	1	1	0.4000231499862509	-208.6788723283176	0.9999999999999999	42.08356672817753	C22H22N2O4	[M + Na]+	MJZVUVXZHDEHEH	InChI=1S/C22H22N2O4/c1-23-18-7-5-4-6-16(18)17(12-21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)13-24/h4-7,10-12H,8-9,13H2,1-3H3	null	CN1C2=CC=CC=C2C(=CC1=O)C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	2.20000005	71692149	COCONUT:(CNP0361274);PubChem:(71692149);SuperNatural:(SN00112480);ZINC bio:(ZINC72325778)	3153922	401.14781	625.9634375	6970_sirius_7374	7374
-2310	1	1	1	1	0.4000199990890398	-173.42174504873498	0.9999999999999999	143.87811861421034	C21H35NO	[M + H]+	HGYPPGZPVQBDIS	InChI=1S/C21H35NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(3)5-2/h7-8,10-11,15-18,20H,4-6,9,12-14,19H2,1-3H3,(H,22,23)	null	CCCC=CCC=CCCCC=CC=CC(=O)NCC(C)CC	6.4000001	118707907;129834554	COCONUT:(CNP0079035);PubChem:(118707907 129834554);PubMed	2097218	318.27966	949.3307637840926	11994_sirius_12883	12883
-2311	1	1	1	1	0.4000127479377988	-16.47945641386779	0.9999999999999999	33.303103358759884	C21H44O5	[M + H3N + H]+	XGJLRCKXPUPYKH	InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3	3,6,9,12-Tetraoxapentacosan-1-ol	CCCCCCCCCCCCCOCCOCCOCCOCCO	4.76090431	70251	PubChem:(70251);NORMAN:(NS00039514)	262146	394.35306	924.8202913284301	11628_sirius_12477	12477
-2312	1	1	1	1	0.3998902476033166	-7.257104825041682	0.9999999999999999	63.91968252975259	C21H20O12	[M + H]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	465.10338	293.43375	1929_sirius_1979	1979
-2313	1	1	1	1	0.399886440431996	-73.57727163017923	0.9999999999999999	158.66236954713904	C14H18O	[M + H]+	ZZSXZEFWZXSQPX	InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3	p-tert-Butyl-2-methylcinnamaldehyde	CC(=CC1=CC=C(C=C1)C(C)(C)C)C=O	3.9000001	114659;5834225;22791862	NORMAN:(NS00024402);PubChem class - safety and toxic;PubChem:(114659 5834225 22791862)	67371010	203.14324	820.70375	10200_sirius_10928	10928
-2314	1	1	1	1	0.39976953463865145	-331.8462385731226	0.9999999999999999	26.98243157530608	C30H34N2O6	[M + Na]+	INAINLMJFHZGIO	InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33)	null	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC	6.80000019	45055303;75088220;92217373	PubChem:(45055303 75088220 92217373);PubChem class - safety and toxic	67108866	541.23176	588.6384375	6223_sirius_6561	6561
-2315	1	1	1	1	0.39972120950990664	-149.26985599054504	0.9999999999999999	65.15641623443359	C13H15NO3	[M - H2O + H]+	VYNNRGPBBRKNNQ	InChI=1S/C13H15NO3/c15-12-7-6-11(14-12)13(16)17-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)	Phenethyl 5-oxoprolinate	C1CC(=O)NC1C(=O)OCCC2=CC=CC=C2	1.5	108475;57351421	NORMAN:(NS00055034);COCONUT:(CNP0125808);PubChem:(108475 57351421)	2359298	216.10234	357.9286700755358	2850_sirius_2934	2934
-2316	1	1	1	1	0.39960455528983213	-174.07991260827072	0.9999999999999999	48.63347559850752	C14H17NO4	[M + Na]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	286.10556	494.213125	4476_sirius_4645	4645
-2317	1	1	1	1	0.39951026681248514	-107.7621340031208	0.9999999999999999	98.64965899395767	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23816	821.14818359375	10220_sirius_10952	10952
-2318	1	2	1	2	0.39947993526422654	-147.55075629249626	0.022110552763819097	15.917878466542092	C20H16N6O2	[M + H]+	JCHUBYMCQWSHHT	InChI=1S/C20H16N6O2/c1-27-15-8-5-9-16(10-15)28-12-18-23-20-17-11-22-26(14-6-3-2-4-7-14)19(17)21-13-25(20)24-18/h2-11,13H,12H2,1H3	2-[(3-methoxyphenoxy)methyl]-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine	COC1=CC(=CC=C1)OCC2=NN3C=NC4=C(C3=N2)C=NN4C5=CC=CC=C5	3.20000005	663418	PubChem:(663418);PubMed;CHEBI:(106063)	98	373.14028	195.04250000000002	792_sirius_812	812
-2319	1	1	1	1	0.39900515573063966	-101.17141095925773	0.9999999999999999	30.77204981974942	C15H16O10	[M - H2O + H]+	LWEUFDJHDOPWFE	InChI=1S/C15H16O10/c16-8-4-1-7(2-5-8)3-6-9(17)25-13(15(23)24)11(19)10(18)12(20)14(21)22/h1-6,10-13,16,18-20H,(H,21,22)(H,23,24)	null	C1=CC(=CC=C1C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O)O	-0.800000012	14104337	COCONUT:(CNP0262936);Natural Products:(UNPD95162 UNPD154742);PubChem:(14104337);SuperNatural:(SN00227191 SN00381038)	3178498	339.07134	213.8096875	957_sirius_984	984
-2320	1	1	1	1	0.3989666736424823	-123.73032555416442	0.9999999999999999	165.35249030533174	C21H24O5	[M + H]+	VDYACOATPFOZIO	InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3	Denudatin B	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC	3.20000005	122159;442834;4485135;5316541;10915273;13521042;26317230;40617444;51423205;137706493	COCONUT:(CNP0317291);KNApSAcK:(671);Natural Products:(UNPD104110 UNPD163083 UNPD47724 UNPD75962);PubChem:(122159 442834 4485135 5316541 10915273 13521042 26317230 40617444 51423205 137706493);SuperNatural:(SN00037206 SN00156007 SN00001859 SN00014117 SN00036256 SN00014110 SN00006996);CHEBI:(4401 6097);ZINC bio:(ZINC00899936 ZINC04098757 ZINC04098814 ZINC06468453 ZINC06469313 ZINC14952524);MeSH:(122159 442834 4485135 137706493);KEGG:(C10638 C10554);PubMed	3187062	357.17	647.93095703125	7438_sirius_7887	7887
-2321	1	1	3	3	0.39895367467737164	-29.594482429164753	0.9999999999999999	107.45937290291037	C20H22O6	[M - H4O2 + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	323.12861	623.5753124999999	6886_sirius_7280	7280
-2322	1	1	1	1	0.3988776494153608	-232.60454246065274	0.9944723618090451	24.10047538978216	C24H35NO3	[M + Na]+	BEYWKSIFICEQGH	InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3,(H,25,26)(H,27,28)	null	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)O	5.5	9908158;53393963;87721180	COCONUT;Training Set;PubChem:(9908158 53393963 87721180);additional	2637826	408.25172	899.3668749999999	11213_sirius_12006	12006
-2323	1	1	1	1	0.3987168823181881	-105.2601880987746	0.9999999999999999	153.4321252401695	C20H27NO3	[M + H]+	LRMUTOXAYRWMLW	InChI=1S/C20H27NO3/c1-21(2)12-11-17-14-20(24-4)19(23-3)13-16(17)8-5-15-6-9-18(22)10-7-15/h6-7,9-10,13-14,22H,5,8,11-12H2,1-4H3	null	CN(C)CCC1=CC(=C(C=C1CCC2=CC=C(C=C2)O)OC)OC	4.35322189	""	COCONUT:(CNP0208425);Natural Products:(UNPD110671)	2129920	330.20677	361.43140625	2902_sirius_2987	2987
-2324	1	1	1	1	0.3986923218501741	-62.79074902715957	0.9999999999999999	44.36569556279627	C24H30O7	[M + K]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	469.16291	579.674375	6004_sirius_6322	6322
-2325	1	1	3	3	0.39833369683521075	-30.639312477391343	0.9999999999999999	68.33557614957256	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.1918	301.65453125	2075_sirius_2132	2132
-2326	1	1	1	1	0.39795354664567967	-106.85011838266539	0.9999999999999999	132.1747075104328	C21H32O10	[M + H]+	UHHVHDDICOEBTQ	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)	dihydrophaseic acid-4-O-beta-glucoside	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O	-0.699999988	11988281;57338217;56940674;95223199;100966496;110281976;125040300;125040301;125040302;125040303;129008896;135271372;135274852	COCONUT:(CNP0068064 CNP0210117);KNApSAcK:(40947);Natural Products:(UNPD23276 UNPD171554 UNPD81152 UNPD118599 UNPD136694 UNPD220474);PubChem:(11988281 57338217 56940674 95223199 100966496 110281976 125040300 125040301 125040302 125040303 129008896 135271372 135274852);SuperNatural:(SN00039896 SN00271981 SN00398934 SN00247337 SN00039895 SN00279161 SN00386095);CHEBI:(23758);ZINC bio:(ZINC67903394 ZINC67903395);additional;Training Set	3727410	445.20729	196.89249999999998	836_sirius_861	861
-2327	1	1	1	1	0.3977673378656176	-43.36826782812349	0.9999999999999999	28.00652828125987	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40561	983.739375	12540_sirius_13505	13505
-2328	1	1	3	3	0.39753527289147395	-26.385272329442216	0.9999999999999999	164.03215661633618	C15H20O4	[M - H4O2 + H]+	JLIDBLDQVAYHNE	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)	Abscisate	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	1.60000002	30583;636693;643732;287291;443061;5702609;5771635;7251167;7251168;5280896;5375199;5375200;6604618;10588337;6925664;6951345;12305886;10890808;10107033;11054574;10264972;11973402;11973680;21639410;24798705;46779839;57370118;72210850;87059898;92354783;92441095;102303458;100970106;100970107;100970108;100970109;100999014;100999015;123695291;123740528;134688352;131954763;135905253;139031572;139031571	HMDB:(35140 36093);SuperNatural:(SN00294588 SN00157309 SN00001027 SN00276097 SN00378846 SN00001497);ZINC bio:(ZINC00105181 ZINC00404472 ZINC04492869 ZINC04492870 ZINC09214233 ZINC13703988);additional;MeSH:(287291 643732 5280896 5375199 5375200 5702609 131954763);Plantcyc:(CPD-693 CPD-7731);PubMed;NORMAN:(NS00014679);COCONUT:(CNP0077001 CNP0348313);KNApSAcK:(134);Natural Products:(UNPD53445 UNPD103709 UNPD98606);PubChem:(30583 636693 643732 287291 443061 5702609 5771635 7251167 7251168 5280896 5375199 5375200 6604618 10588337 6925664 6951345 12305886 10890808 10107033 11054574 10264972 11973402 11973680 21639410 24798705 46779839 57370118 72210850 87059898 92354783 92441095 102303458 100970106 100970107 100970108 100970109 100999014 100999015 123695291 123740528 134688352 131954763 135905253 139031572 139031571);CHEBI:(62432 2365 37569 93815 62429 28937 62433 22152 62426 62421 62071 18657 62431 18743);PubChem class - bio and metabolites;KEGG:(C11060 C06082);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7731 CPD-693)	121563518	229.12277	414.30432781219486	3479_sirius_3594	3594
-2329	1	1	1	1	0.3974936747134765	-46.92956266244686	0.9999999999999999	98.12620391902139	C22H30O3	[M + H]+	QUYGEGSOVYMIEU	InChI=1S/C22H30O3/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22(24)25)13-14-21(19)23/h7,9,11,13-15,23H,5-6,8,10,12H2,1-4H3,(H,24,25)	null	CC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C	6.69999981	10914851;44559229;54248366	COCONUT:(CNP0328970);KNApSAcK:(43189);Natural Products:(UNPD92900);PubChem:(10914851 44559229 54248366);SuperNatural:(SN00257561);PubMed	3178578	343.22698	816.1422607421875	10132_sirius_10852	10852
-2330	1	1	1	1	0.39748645053366605	-51.43457955139395	0.9999999999999999	49.876272556778396	C32H38O19	[M + H]+	XGYOBHDFARGUCG	InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)13(37)9-46-31)29(48-17)20-16(49-32-28(45)25(42)22(39)18(8-34)50-32)6-15-19(24(20)41)12(36)5-14(47-15)10-1-3-11(35)4-2-10/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2	Isovitexin 7-O-glucoside 2''''-O-arabinoside	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O	-3.0999999	44257774;101390441	COCONUT:(CNP0111794);KNApSAcK:(14033);Natural Products:(UNPD81898);PubChem:(44257774 101390441);SuperNatural:(SN00324642)	3178514	727.20932	237.6823876953125	1217_sirius_1248	1248
-2331	1	9	1	4	0.3974837010253711	-227.1129639910039	0.05226130653266333	4.233298576128649	C25H28N2O4	[M + Na]+	NQOTXYNZSMFULC	InChI=1S/C25H28N2O4/c1-3-5-7-15-29-20-11-9-19(10-12-20)25(28)31-24-14-13-23(30-16-8-6-4-2)21(17-26)22(24)18-27/h9-14H,3-8,15-16H2,1-2H3	(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate	CCCCCOC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OCCCCC)C#N)C#N	6.30000019	3381345	PubChem:(3381345);PubChem class - safety and toxic	67108866	443.19515	537.6	5218_sirius_5446	5446
-2332	1	2	1	1	0.39747176448242283	-286.9916952471707	0.9979899497487436	28.654343259220227	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.28137	574.35125	5893_sirius_6192	6192
-2333	1	1	1	1	0.3974390539497456	-107.27796037186948	0.9999999999999999	93.90556091851418	C14H18O4	[M + H]+	OZQYZUMHJKYJEK	InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3	6,7,8-trimethoxy-2,2-dimethylchromene	CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C	2.79999995	441969	COCONUT:(CNP0192084);KNApSAcK:(2437);Natural Products:(UNPD10527);PubChem:(441969);SuperNatural:(SN00322537);CHEBI:(6891)	3178546	251.12805	511.025	4675_sirius_4864	4864
-2334	1	1	1	1	0.39740476307611267	-150.71501615379157	0.9999999999999999	77.27054782087635	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12358	348.24	2730_sirius_2810	2810
-2335	1	1	1	1	0.3973541178389758	-33.96049361626339	0.9999999999999999	61.195793577486214	C24H45NO	[M + H]+	LMZPUHBJSQVRHE	InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)	N-Isobutyl-2,4-icosadienamide	CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	9.80000019	162757;6441067	COCONUT:(CNP0143591);Natural Products:(UNPD110062 UNPD230676 UNPD59669);PubChem:(162757 6441067);SuperNatural:(SN00379404 SN00288854);MeSH:(162757 6441067);PubMed	3178566	364.35741	887.7342773806124	11032_sirius_11814	11814
-2336	1	1	1	1	0.3969702863060323	-55.5688618868268	0.9999999999999999	49.328510745230666	C22H41NO2	[M + H]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	352.32142	993.1632031249999	12659_sirius_13651	13651
-2337	1	1	1	1	0.39695888785255057	-343.9614900601139	0.9999999999999999	41.72281103155173	C22H22N2O5	[M + H]+	KQEADXFHFJZFID	InChI=1S/C22H22N2O5/c1-24-18-11-6-4-9-16(18)19(14-21(24)26)29-13-7-12-20(25)23-17-10-5-3-8-15(17)22(27)28-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,23,25)	methyl 2-[4-(1-methyl-2-oxoquinolin-4-yl)oxybutanoylamino]benzoate	CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC=CC=C3C(=O)OC	2.79999995	20862034	PubChem:(20862034);PubMed;CHEBI:(92231)	98	395.16103	533.1661909103393	5121_sirius_5341	5341
-2338	1	2	1	2	0.3968574651946449	-414.0937617160984	0.907537688442211	45.7216006149615	C30H34N2O10	[M + H]+	QIBWZVCDTBAFLI	InChI=1S/C30H34N2O10/c1-14-7-16-8-17(40-3)9-21(41-30-28(38)27(37)25(35)22(13-33)42-30)24(16)26(36)23(14)20(34)12-32-11-19-15(10-31-2)5-4-6-18(19)29(32)39/h4-9,22,25,27-28,30-31,33,35-38H,10-13H2,1-3H3/p+1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)CN3CC4=C(C=CC=C4C3=O)C[NH2+]C)O)OC5C(C(C(C(O5)CO)O)O)O)OC	0.0	""	COCONUT:(CNP0046629 CNP0098009);SuperNatural:(SN00173183)	3145728	583.2292	576.455625	5945_sirius_6249	6249
-2339	1	1	1	1	0.39680174709388405	-142.53476133800183	0.9954773869346734	12.825780285700297	C17H13NO4	[M + Na]+	UVIDYPCYACCLOZ	InChI=1S/C17H13NO4/c1-21-13-8-6-12(7-9-13)18-16(19)14-10-11-4-2-3-5-15(11)22-17(14)20/h2-10H,1H3,(H,18,19)	Oprea1_464000	COC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3OC2=O	2.9000001	745287	PubChem class - safety and toxic;PubChem:(745287);PubMed	67108930	318.07414	541.6936328125	5315_sirius_5554	5554
-2340	1	1	1	1	0.3967301621664934	-101.93959542369203	0.9999999999999999	97.04812272086964	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.3213	846.4890282171964	10516_sirius_11260	11260
-2341	1	1	1	1	0.39665385075990134	-48.89710319277562	0.9999999999999999	53.72474405619461	C21H28O12	[M + H3N + H]+	VFNCMPJNJCOCMS	InChI=1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2	null	C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.0999999	101999893;131750996	COCONUT:(CNP0102612);HMDB:(30295);Natural Products:(UNPD51489);PubChem:(101999893 131750996);SuperNatural:(SN00277042);PubChem class - bio and metabolites	19955722	490.19284	308.0825	2190_sirius_2247	2247
-2342	1	1	1	1	0.396585134208834	-185.99559779726414	0.8316582914572864	54.97351528994217	C19H28N2O5	[M + H]+	YOPJWEHYUXRVBZ	InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)	4-[3-[(4-pentoxybenzoyl)amino]propanoylamino]butanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	2.0999999	3769733;3769734	COCONUT:(CNP0070711 CNP0361006);PubChem:(3769733 3769734);SuperNatural:(SN00066393);ZINC bio:(ZINC04023582)	3153922	365.20771	528.08875	5004_sirius_5214	5214
-2343	1	1	1	1	0.3965306518037294	-82.7334896984944	0.9999999999999999	63.20319982028191	C9H15NO3	[M + H3N + H]+	DUHWGLQNCKHNBY	InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)	N-isovaleryl-L-homoserine lactone	CC(C)CC(=O)NC1CCOC1=O	0.899999976	23020664;71627311	KEGG:(C20673);PubChem:(23020664 71627311);PubMed;CHEBI:(74958);Biocyc:(CPD-15570)	2402	203.13959	165.95325744628906	623_sirius_637	637
-2344	1	1	1	1	0.39647107736962695	-79.59018951598522	0.9999999999999999	139.92798413433522	C18H27NO	[M + H]+	RCGHPLZKUHDGCC	InChI=1S/C18H27NO/c1-2-3-4-8-13-17(19-14-9-10-15-19)18(20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3	null	CCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	5.0999999	102144506;124519296;124519297	NORMAN:(NS00017363);Training Set;PubChem:(102144506 124519296 124519297);additional	802818	274.217	821.1325745687914	10203_sirius_10931	10931
-2345	1	1	1	1	0.39639930364461345	-100.32424948434141	0.9999999999999999	122.55870818847059	C20H28O12	[M + H3N + H]+	STSLPRRNSYCFTQ	InChI=1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2	null	C1=CC=C(C=C1)CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.5999999	75368748;133562288	COCONUT:(CNP0102467);Training Set;PubChem:(75368748 133562288);additional	2637826	478.19263	241.8	1236_sirius_1268	1268
-2346	1	1	3	3	0.3963015105864212	-247.35319813725576	0.9999999999999999	131.0821611468475	C23H27NO3	[M + H]+	ORZSZSIBAZFLLT	InChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3	null	CC=CC1C2CCCC(C2C3=C(O1)C(=CN(C3=O)OC)C4=CC=CC=C4)C	4.30000019	11024923;101697821;101336536	COCONUT:(CNP0277438);Natural Products:(UNPD45796);PubChem:(11024923 101697821 101336536);SuperNatural:(SN00318949)	3178498	366.20697	677.4975	8074_sirius_8591	8591
-2347	1	1	1	1	0.3961644104389211	-253.45809376206805	0.9999999999999999	52.74617393748474	C19H25NO6	[M + H]+	CXRVPWLVIASLKP	InChI=1S/C19H25NO6/c1-21-14-7-12(8-15(22-2)18(14)25-5)11-20-13-9-16(23-3)19(26-6)17(10-13)24-4/h7-10,20H,11H2,1-6H3	3,4,5-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]aniline	COC1=CC(=CC(=C1OC)OC)CNC2=CC(=C(C(=C2)OC)OC)OC	3.20000005	4049030	PubChem class - safety and toxic;PubChem:(4049030);PubMed	67108930	364.17596	504.985	4603_sirius_4785	4785
-2348	1	1	1	2	0.396128518572966	-90.06389627458982	0.920603015075377	32.43034003966502	C26H32O13	[M + H3N + H]+	IBQVOWQTGYYRJP	InChI=1S/C26H32O13/c1-34-16-7-12(3-5-14(16)28)22-25(32)10-37-23(26(25,33)11-36-22)13-4-6-15(17(8-13)35-2)38-24-21(31)20(30)19(29)18(9-27)39-24/h3-8,18-24,27-33H,9-11H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3a,6a-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)C2C3(COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O	-1.60000002	11376300;45359821	COCONUT:(CNP0151016);KNApSAcK:(43848);Natural Products:(UNPD180654);PubChem:(11376300 45359821);SuperNatural:(SN00040323 SN00040325 SN00040326 SN00040324 SN00268038);ZINC bio:(ZINC67911096 ZINC67911099 ZINC67911102 ZINC67911103);additional;Training Set;PubMed	3727442	570.21921	318.34187499999996	2323_sirius_2390	2390
-2349	1	1	1	1	0.3959693221626517	-179.23869469860145	0.9999999999999999	136.7667602899164	C22H37NO	[M + H]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	332.29527	777.8840209960938	9719_sirius_10401	10401
-2350	1	1	2	2	0.3959216990059751	-39.594618413864545	0.9999999999999999	68.18532817130048	C24H32O7	[M + H]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	433.22247	639.515	7261_sirius_7696	7696
-2351	1	1	1	1	0.39589069274269933	-52.78648042177579	0.9999999999999999	154.50488934743717	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08136	458.9395669555664	4013_sirius_4150	4150
-2352	1	2	1	2	0.39586791274164296	-216.4470469719456	0.9648241206030151	22.350263925171834	C28H31NO6	[M + Na]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	500.20484	785.6483593749999	9816_sirius_10508	10508
-2353	1	1	1	1	0.39578564234169805	-70.4729082646909	0.9999999999999999	131.53203609637094	C14H16O2	[M + H]+	WFRVPOFDQITXAT	InChI=1S/C14H16O2/c1-9-5-11-6-10(2)14(16-4)8-12(11)7-13(9)15-3/h5-8H,1-4H3	null	CC1=CC2=C(C=C1OC)C=C(C(=C2)C)OC	3.79999995	10680242	Natural Products:(UNPD116334);PubChem:(10680242);PubMed	32834	217.12267	759.31125	9490_sirius_10151	10151
-2354	1	1	1	1	0.3956605217866726	-110.90612139723144	0.9999999999999999	141.02633121860956	C18H25NO	[M + H]+	JWHBEVMAHPNUBJ	InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h4-5,10-12,15H,2-3,8-9,13-14,16-17H2,1H3	(2E,4E,10Z)-1-pyrrolidin-1-yltetradeca-2,4,10-trien-8-yn-1-one	CCCC=CC#CCCC=CC=CC(=O)N1CCCC1	4.30000019	21681004;101663265	COCONUT:(CNP0304757);Natural Products:(UNPD61528);PubChem:(21681004 101663265)	2129922	272.20139	771.233125	9624_sirius_10293	10293
-2355	1	1	1	1	0.39561087202641515	-119.33622520606413	0.9999999999999999	56.91570533279016	C16H19NO3	[M + Na]+	XZTCTKKANUDQCW	InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2	null	C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	2.70000005	12073743	COCONUT:(CNP0366352);HMDB:(38834);Natural Products:(UNPD112282);PubChem:(12073743);SuperNatural:(SN00143373);PubChem class - bio and metabolites	19955722	296.12631	451.27750000000003	3896_sirius_4024	4024
-2356	1	1	1	1	0.39556386142703437	-92.44450174216101	0.9999999999999999	137.41255238839415	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27961	914.544599609375	11432_sirius_12256	12256
-2357	1	1	3	3	0.39551572171360194	-32.59719791725082	0.9999999999999999	82.30136520316829	C12H16O8	[M + H]+	YGSIRXHFAUFUEJ	InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3	maltol beta-D-glucopyranoside	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O	-1.39999998	5316639;14774603;14774602;22841409;101676883	COCONUT:(CNP0253817 CNP0359991);KNApSAcK:(30712);Natural Products:(UNPD184318);PubChem:(5316639 14774603 14774602 22841409 101676883);SuperNatural:(SN00163400 SN00038321);ZINC bio:(ZINC33830670);additional;Training Set;PubMed	3727442	289.09245	413.355	3459_sirius_3573	3573
-2358	1	1	1	1	0.3952970638261239	-273.1573125612787	0.9115577889447236	38.31116397776022	C26H31NO5	[M + H]+	RCWPSTBWUZGDRM	InChI=1S/C26H31NO5/c1-5-31-15-7-14-27-23(19-10-8-17(3)9-11-19)22(25(29)26(27)30)24(28)20-12-13-21(32-6-2)18(4)16-20/h8-13,16,23,28H,5-7,14-15H2,1-4H3	4-(4-ethoxy-3-methylbenzoyl)-1-(3-ethoxypropyl)-3-hydroxy-5-(4-methylphenyl)-1,5-dihydro-2H-pyrrol-2-one	CCOCCCN1C(C(=C(C2=CC(=C(C=C2)OCC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C	4.5999999	3437618;5826043;7829949;7829950	PubChem:(3437618 5826043 7829949 7829950);PubChem class - safety and toxic	67108866	438.22819	693.30953125	8337_sirius_8889	8889
-2359	1	2	1	1	0.39520247965890115	-216.67831954885287	0.9999999999999999	28.77176747425971	C18H30N4O3	[M + Na]+	PYIOGCRGJMEFMB	InChI=1S/C18H30N4O3/c1-14(23)19-5-3-16(4-6-19)21-12-18(13-21)11-20(15(2)24)9-17-10-25-8-7-22(17)18/h16-17H,3-13H2,1-2H3	null	CC(=O)N1CCC(CC1)N2CC3(C2)CN(CC4N3CCOC4)C(=O)C	-1.0	129602363	PubChem:(129602363);COCONUT:(CNP0227812)	2097154	373.22098	702.86875	8503_sirius_9064	9064
-2360	1	1	2	2	0.39519221603253213	-159.5337909890415	0.9999999999999999	90.91532956364213	C17H31NO2	[M - H2O + H]+	NWDLYWNGKGFCQE	InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3	null	COC(=O)CCCCCCCCCCCCCCC#N	5.9000001	85756565	COCONUT:(CNP0003170);HMDB:(32791);PubChem:(85756565);PubChem class - bio and metabolites	18874378	264.23246	797.6485752478243	9928_sirius_10633	10633
-2361	1	1	1	1	0.39500211640925487	-33.47960993914877	0.9999999999999999	54.67996206231293	C15H26O10	[M + Na]+	WAZVVEWWTPKVME	InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)	null	CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.20000005	51136583;125416223;125416228;129008852	COCONUT:(CNP0087348 CNP0339300);Training Set;PubChem:(51136583 125416223 125416228 129008852);SuperNatural:(SN00039434 SN00039435 SN00039432 SN00039433);ZINC bio:(ZINC49601686 ZINC49601688 ZINC49601690 ZINC49601692)	3170306	389.14229	232.3053125	1135_sirius_1166	1166
-2362	1	4	1	4	0.39492136369344133	-115.50617591347849	0.06331658291457287	121.92945108420167	C11H13NO4S	[M + K]+	SJXNZIGVAWVGSA	InChI=1S/C11H13NO4S/c1-8(13)7-17(15,16)11-5-3-10(4-6-11)12-9(2)14/h3-6H,7H2,1-2H3,(H,12,14)	N-[4-(2-oxopropylsulfonyl)phenyl]acetamide	CC(=O)CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C	0.500413656	326892	PubChem:(326892);PubChem class - safety and toxic	67108866	294.01917	520.233125	4867_sirius_5071	5071
-2363	1	1	1	1	0.39490444405593994	-84.84620458223439	0.9999999999999999	114.6905262459858	C20H31NO	[M + H]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	302.24852	893.59046875	11142_sirius_11931	11931
-2364	1	1	1	1	0.394531857169759	-184.8311097461626	0.9999999999999999	59.5037441706822	C15H20N2O5	[M + H]+	QRCMZLMNVCQNMO	InChI=1S/C15H20N2O5/c1-10(2)9-22-12-5-3-11(4-6-12)15(21)17-7-13(18)16-8-14(19)20/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)	2-[[2-[[4-(2-methylpropoxy)benzoyl]amino]acetyl]amino]acetate	CC(C)COC1=CC=C(C=C1)C(=O)NCC(=O)NCC(=O)O	0.977037668	1753883;1753884	COCONUT:(CNP0068137 CNP0362168);PubChem:(1753883 1753884);SuperNatural:(SN00054006);ZINC bio:(ZINC02097749)	3153922	309.14523	216.28185871124268	974_sirius_1001	1001
-2365	1	2	1	2	0.39441432770916046	-196.23300372321359	0.9467336683417087	31.744815257434457	C18H28N2O4	[M + H]+	PZOZAMFUSVHWHZ	InChI=1S/C18H28N2O4/c1-3-4-10-23-16-5-6-17(15(2)14-16)19-18(21)24-13-9-20-7-11-22-12-8-20/h5-6,14H,3-4,7-13H2,1-2H3,(H,19,21)	2-(4-Morpholinyl)ethyl (4-butoxy-2-methylphenyl)carbamate	CCCCOC1=CC(=C(C=C1)NC(=O)OCCN2CCOCC2)C	2.79999995	3048786	PubChem:(3048786);PubChem class - safety and toxic	67108866	337.21276	529.72703125	5058_sirius_5274	5274
-2366	1	1	3	3	0.3944011655074586	-24.08662987492666	0.9999999999999999	111.75055324636217	C20H22O6	[M - H4O2 + H]+	JKCVMTYNARDGET	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2	Dihydrocubebin	C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	193042;4485343;11428305;11428306	HMDB:(30709);SuperNatural:(SN00156002 SN00329932);MeSH:(193042);PubMed;COCONUT:(CNP0282608);KNApSAcK:(2599);Natural Products:(UNPD9635 UNPD208613 UNPD113744);PubChem:(193042 4485343 11428305 11428306);CHEBI:(70490 543841);PubChem class - bio and metabolites;KEGG:(C10558);Training Set	19972478	323.1283	1018.9512500000001	12921_sirius_13937	13937
-2367	1	1	1	1	0.3943288835037008	-189.94791510924898	0.9999999999999999	40.307188488792846	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12354	392.016953125	3239_sirius_3337	3337
-2368	1	1	1	1	0.39422273776952454	-273.1426109459983	0.9999999999999999	45.09992616149828	C23H23NO3	[M + H]+	QXVWXZGTMHKLSF	InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3	2-(dibenzylamino)-1-(4-hydroxy-3-methoxyphenyl)ethanone	COC1=C(C=CC(=C1)C(=O)CN(CC2=CC=CC=C2)CC3=CC=CC=C3)O	4.30000019	1097424	COCONUT:(CNP0066591);Training Set;PubChem:(1097424)	2113538	362.17546	688.31322265625	8265_sirius_8808	8808
-2369	1	1	2	2	0.394139873247824	-56.91751497632121	0.9999999999999999	56.28722098309454	C18H18O3	[M - H2O + H]+	CVKZUSHLSUSKTM	InChI=1S/C18H18O3/c1-13-4-8-15(9-5-13)16(19)10-6-14-7-11-17(20-2)18(12-14)21-3/h4-12H,1-3H3	3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one	CC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC	4.0	2794849;5712096;51404445	PubChem class - safety and toxic;PubChem:(2794849 5712096 51404445);PubMed	67108930	265.12277	320.1775	2340_sirius_2408	2408
-2370	1	1	1	1	0.3939951657966734	-304.659186786224	0.9919597989949749	48.693143250721185	C26H31NO7	[M + H]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	470.21776	465.2175	4079_sirius_4221	4221
-2371	1	1	1	1	0.3939889140616551	-175.4861184192177	0.08241206030150754	29.725040512020268	C22H24N2O5	[M + H]+	MADRIHWFJGRSBP	InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)	Benazeprilat	C1CC2=CC=CC=C2N(C(=O)C1NC(CCC3=CC=CC=C3)C(=O)O)CC(=O)O	0.600000024	63001;5463984;6916259;10475845;37888343;46780634;71313625;92403417;101223542;133687595	HMDB:(60582);ZINC bio:(ZINC03814184 ZINC05851742);additional;MeSH:(5463984);PubMed;NORMAN:(NS00004373);COCONUT:(CNP0018927);PubChem:(63001 5463984 6916259 10475845 37888343 46780634 71313625 92403417 101223542 133687595);CHEBI:(88200);PubChem class - bio and metabolites;KEGG:(C21541);PubChem class - drug	53223790	397.1765	314.96125	2277_sirius_2343	2343
-2372	1	1	1	4	0.3935721023450772	-824.4790620860972	0.4231155778894472	60.00188987987428	C42H47NO10	[M + H]+	HPWOCVSXSRYEIG	InChI=1S/C42H47NO10/c1-3-50-41(48)40-30(19-45)35-25-10-11-33(47)28(15-25)27-14-24-12-13-43-32(24)16-23(27)9-8-22(18-44)21-51-38-29-17-34(42(2,49)26-6-4-5-7-26)52-37(29)31(20-46)39(53-40)36(35)38/h12-14,16,19,22,26,28,34,43-44,46,49H,3-11,15,17-18,20-21H2,1-2H3	null	CCOC(=O)C1=C(C2=C3CCC(=O)C(C3)C4=C(CCC(COC5=C2C(=C(C6=C5CC(O6)C(C)(C7CCCC7)O)CO)O1)CO)C=C8C(=C4)C=CN8)C=O	6.21268797	""	COCONUT:(CNP0416665)	2097152	726.32751	587.5437499999999	6171_sirius_6505	6505
-2373	1	1	2	2	0.3934940157125114	-188.84409782068275	0.9999999999999999	48.80158476853947	C15H19NO5	[M + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	294.13414	301.53	2071_sirius_2128	2128
-2374	1	1	2	2	0.3932907052474258	-65.60367040803234	0.9999999999999999	142.46665323368558	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.16996	742.0893234157563	9248_sirius_9884	9884
-2375	1	1	1	1	0.39324112356235597	-136.15533227199558	0.9999999999999999	47.82072305429982	C17H25NO	[M + Na]+	SXITXMRODXGDBI	InChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2,(H,18,19)	Undecylenanilide	C=CCCCCCCCCC(=O)NC1=CC=CC=C1	5.19350243	207164	PubChem:(207164);PubChem class - safety and toxic	67108866	282.18338	777.9770654296874	9721_sirius_10403	10403
-2376	1	2	1	1	0.3931355239200887	-69.92295008388984	0.9999999999999999	124.3436870259207	C20H28O14	[M + H]+	QDGMMZZRMFRYGL	InChI=1S/C20H28O14/c1-5(23)10-7(33-20-18(31)16(29)13(26)9(4-22)34-20)2-6(24)11(14(10)27)19-17(30)15(28)12(25)8(3-21)32-19/h2,8-9,12-13,15-22,24-31H,3-4H2,1H3	null	CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-3.67095375	""	COCONUT:(CNP0061503);SuperNatural:(SN00034428 SN00034429 SN00034431 SN00034430)	3145728	493.15602	205.710625	890_sirius_915	915
-2377	1	2	1	4	0.39312600155330685	-216.47856604883253	0.14472361809045226	44.298017781757636	C14H14N2O4S	[M + K]+	ROVWYOFNUFLLNL	InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)	Tioxamast	CCOC(=O)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)OC	2.70000005	68927	MeSH:(68927);PubChem class - safety and toxic;PubChem:(68927);PubMed	67108934	345.02998	477.45124999999996	4233_sirius_4385	4385
-2378	1	1	1	1	0.39309597867232837	-159.17803036717868	0.9999999999999999	21.324204987973598	C24H34O8	[M + Na]+	WMXGWZMIXCNJLL	InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3	2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO	3.0999999	5319376;9981189;13916745;13916746	COCONUT:(CNP0303337);Natural Products:(UNPD5978);PubChem:(5319376 9981189 13916745 13916746);SuperNatural:(SN00282226)	3178498	473.21526	472.72425476074216	4180_sirius_4329	4329
-2379	1	1	1	1	0.39299700610852545	-104.6568569811794	0.9999999999999999	85.82987980554529	C18H29NO	[M + H]+	WNSKMJPVTNVRSD	InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)	ACMC-20mkiq	CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	5.19999981	71338426	COCONUT:(CNP0108086);Natural Products:(UNPD38883);PubChem:(71338426)	2129922	276.23264	844.2780448250264	10445_sirius_11188	11188
-2380	1	1	1	1	0.3928735535284939	-137.8170502766063	0.9999999999999999	94.11267737293598	C18H29NO2	[M + H]+	NAWJHHYDDZFUPG	InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)	null	CCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	5.19999981	10891630	COCONUT:(CNP0336629);PubChem:(10891630);PubMed	2097218	292.22778	708.1528125	8618_sirius_9190	9190
-2381	1	1	3	3	0.39280737098832497	-16.180219297481568	0.9999999999999999	82.01880382697438	C22H26O8	[M - H2O + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	401.16024	347.47843750000004	2715_sirius_2795	2795
-2382	1	1	3	3	0.39269788609575407	-41.31789459641136	0.9999999999999999	82.78859729674193	C14H24O12	[M - H4O2 + H]+	GYATTZBAFLRLML	InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3	[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	-4.19999981	59514403;117783831;117792587;121422592;134335143	PubChem:(59514403 117783831 117792587 121422592 134335143);PubChem class - bio and metabolites	16777218	349.11338	69.112734375	334_sirius_342	342
-2383	1	1	1	1	0.3925539968377361	-145.04811403419927	0.993467336683417	51.46696658906667	C18H27NO10	[M + H]+	OBCAMZYNEBOEPP	InChI=1S/C18H27NO10/c20-6-9-11(22)12(23)15(26)18(28-9)29-16-10(7-21)27-17(14(25)13(16)24)19-8-4-2-1-3-5-8/h1-5,9-26H,6-7H2	2-[6-anilino-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	C1=CC=C(C=C1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	-2.4000001	3100922;16395800;40806612;40806739;102074866	COCONUT:(CNP0315877);PubChem:(3100922 16395800 40806612 40806739 102074866);SuperNatural:(SN00077661 SN00077807);ZINC bio:(ZINC08740123 ZINC08740345)	3153922	418.17152	158.27363849639892	617_sirius_631	631
-2384	1	1	1	1	0.3924349885065129	-134.72377386329862	0.9999999999999999	40.619168322860205	C22H20N2O4	[M + H]+	BTEAFZRBSOWUOB	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)	Ambcb5181399	COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC	3.5	248372	PubChem class - safety and toxic;PubChem:(248372);PubMed	67108930	377.15028	540.1328125	5288_sirius_5524	5524
-2385	1	1	1	1	0.39228530459011934	-208.31112017262592	0.9999999999999999	61.04520357650787	C24H37NO4	[M - H2O + H]+	XUZVCGMBHIPIFK	InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h7-8,15-18,22,26H,2-6,9-14,19H2,1H3,(H,25,27)(H,28,29)	null	CCCCCCC=CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.5999999	10739937	COCONUT:(CNP0333437);Natural Products:(UNPD119049);PubChem:(10739937);SuperNatural:(SN00251334)	3178498	386.26931	817.475	10154_sirius_10877	10877
-2386	1	3	1	1	0.39223646841286164	-185.79064061995268	0.9999999999999999	109.89419110724621	C19H24O12	[M + H3N + H]+	OXRPUBQOXZHCQX	InChI=1S/C19H24O12/c1-28-12-6-9(2-4-11(12)21)3-5-13(22)29-7-10(20)8-30-19-16(25)14(23)15(24)17(31-19)18(26)27/h2-6,10,14-17,19-21,23-25H,7-8H2,1H3,(H,26,27)	null	COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.800000012	101615126	COCONUT:(CNP0410968);Natural Products:(UNPD73148);PubChem:(101615126);SuperNatural:(SN00297999)	3178498	462.16116	316.2053125	2285_sirius_2351	2351
-2387	1	1	2	2	0.3918254356765753	-48.1251616698043	0.9999999999999999	178.95519344412756	C7H12N2O5S	[M - H2O + H]+	FKBFDTRILNZGAI	InChI=1S/C7H12N2O5S/c8-3(1-5(10)11)6(12)9-4(2-15)7(13)14/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)	3-amino-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid	C(C(C(=O)NC(CS)C(=O)O)N)C(=O)O	-4.19999981	18218191;53250267;117913328	HMDB:(28750);PubChem:(18218191 53250267 117913328);additional	524298	219.04383	68.036875	310_sirius_318	318
-2388	1	1	1	1	0.39181751085520267	-188.39257955200426	0.9999999999999999	48.967007851685075	C15H15NO4	[M + H]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	274.10785	461.77750000000003	4028_sirius_4167	4167
-2389	1	1	1	1	0.3915202203607141	-127.05526325309046	0.9999999999999999	59.1947526023623	C17H19NO5	[M + H]+	WMBYQQOXZMDQKB	InChI=1S/C17H19NO5/c1-22-12-4-6-14(19)13(10-12)17(21)18-8-7-11-3-5-15(20)16(9-11)23-2/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,18,21)	2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methoxybenzamide	COC1=CC(=C(C=C1)O)C(=O)NCCC2=CC(=C(C=C2)O)OC	2.36575842	11573272	PubChem:(11573272);COCONUT:(CNP0001230)	2097154	318.13452	324.169375	2399_sirius_2469	2469
-2390	1	1	1	1	0.3915198442304518	-49.20339031661109	0.9999999999999999	5998.066073777525	C26H50NO7P	[M + Na]+	LSUXCWJOIAWGOU	InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1	2-18:2(9Z,12Z)-lysoPC	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	5.0999999	11005822;11005823;24039329;24871190;54050940;71768169;71768170;87523354;87523355;131770476;131770477	COCONUT:(CNP0419968);HMDB:(62711);PubChem:(11005822 11005823 24039329 24871190 54050940 71768169 71768170 87523354 87523355 131770476 131770477);YMDB Mine;CHEBI:(76084);Training Set;PubMed	34361852010	542.32176	723.5168359375	8971_sirius_9582	9582
-2391	1	1	1	1	0.3914249276742102	-17.79041570855456	0.9999999999999999	184.5544274603119	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11733	629.1333908081054	7025_sirius_7430	7430
-2392	1	2	1	1	0.39135371431695554	-334.89234336302195	0.0020100502512562816	55.30181424323534	C33H39N3O6	[M + H]+	BNEIMUDYTCTHFN	InChI=1S/C33H39N3O6/c1-19(2)16-27(33(39)35-22-10-8-7-9-11-22)36-26-15-13-23-24(18-28(26)38)25(34-20(3)37)14-12-21-17-29(40-4)31(41-5)32(42-6)30(21)23/h7-11,13,15,17-19,25,27H,12,14,16H2,1-6H3,(H,34,37)(H,35,39)(H,36,38)	null	CC(C)CC(C(=O)NC1=CC=CC=C1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	4.89817762	75491430	PubChem:(75491430);COCONUT:(CNP0319755)	2097154	574.29063	624.195	6917_sirius_7313	7313
-2393	1	1	1	1	0.3912861823097328	-55.58791996685642	0.9999999999999999	105.98618553846715	C20H35NO2	[M + H]+	HBJXRRXWHSHZPU	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)	Alpha-LEA	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	5.0	5283449;13912689;44373565;53394360;137699648	NORMAN:(NS00016761);COCONUT:(CNP0324768);HMDB:(13624);PubChem:(5283449 13912689 44373565 53394360 137699648);CHEBI:(89605);additional;PubChem class - bio and metabolites;MeSH:(5283449);Training Set;PubMed	19677294	322.27459	819.1109375000001	10178_sirius_10906	10906
-2394	1	1	1	1	0.39123703614720773	-116.26140844984684	0.9999999999999999	58.74216832984519	C14H17NO3	[M + H]+	WKWYNAMJWDRHBP	InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)	Fagaramide	CC(C)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	2.62062526	96931;5281772;6436772	COCONUT:(CNP0404565);KNApSAcK:(2742);Natural Products:(UNPD120412 UNPD217994 UNPD47504);PubChem:(96931 5281772 6436772);SuperNatural:(SN00254458 SN00143257);CHEBI:(4966);ZINC bio:(ZINC00174016);MeSH:(5281772);KEGG:(C10455);PubMed	3187062	248.12838	418.43624896849633	3511_sirius_3626	3626
-2395	1	1	1	1	0.39115003942259396	-265.64453410669284	0.9999999999999999	86.16565976567551	C18H25NO5	[M + H]+	YWDCGKQJXZBZGP	InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)	Oprea1_161142	COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC	2.5	724030;724031;724032;724033;2788076;5184973;6927824;6927825;6927826;6927827	COCONUT:(CNP0009814);Training Set;PubChem:(724030 724031 724032 724033 2788076 5184973 6927824 6927825 6927826 6927827);PubMed	2113602	336.18105	413.58625	3470_sirius_3585	3585
-2396	1	1	1	1	0.3911134141593466	-180.9063065271149	0.9999999999999999	121.5588916830246	C20H30O10	[M + H3N + H]+	YQQWGOKLKTVFPO	InChI=1S/C20H30O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-26H,4,7-10H2	null	C1=CC=C(C=C1)CCCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O	-0.792346656	""	COCONUT:(CNP0347924);Natural Products:(UNPD120060);SuperNatural:(SN00302891)	3178496	448.21834	269.8775	1590_sirius_1631	1631
-2397	1	1	1	1	0.3909699727809514	-170.34756135536915	0.9999999999999999	120.63076708147274	C15H26N2O2	[M + H]+	LLWDZKXTXQFQKQ	InChI=1S/C15H26N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h12-13H,1-11H2,(H,16,18)(H,17,19)	Oprea1_710383	C1CCC(CC1)NC(=O)CC(=O)NC2CCCCC2	3.70000005	202372	PubChem class - safety and toxic;PubChem:(202372);PubMed	67108930	267.20686	623.819375	6901_sirius_7296	7296
-2398	1	1	1	1	0.3907727478902894	-262.82937913127984	0.9999999999999999	94.8262832505179	C25H31NO3	[M + Na]+	JNKGACXEIDEDAG	InChI=1S/C25H31NO3/c1-29-22-13-6-5-11-20(22)24-21-12-7-8-16-25(21,28)17-18-26(24)23(27)15-14-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,28H,7-8,12,14-18H2,1H3	1-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylpropan-1-one	COC1=CC=CC=C1C2C3CCCCC3(CCN2C(=O)CCC4=CC=CC=C4)O	4.0999999	1758584;3831341;7087844;6569591;124317179;124361487;127254187	COCONUT:(CNP0379154);PubChem:(1758584 3831341 7087844 6569591 124317179 124361487 127254187);SuperNatural:(SN00071146);ZINC bio:(ZINC04063573)	3153922	416.22081	894.05375	11153_sirius_11944	11944
-2399	1	1	1	1	0.3905812651316515	-59.525501281319144	0.9999999999999999	148.47335122142084	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08123	684.086513671875	8184_sirius_8719	8719
-2400	1	1	1	1	0.3905673659182385	-338.8515477215154	0.9999999999999999	51.72366205186401	C18H23NO7	[M + Na]+	FJEJQSQCOOUCJJ	InChI=1S/C18H23NO7/c1-10(20)19-14-15-13(25-18(22-3)16(14)24-11(2)21)9-23-17(26-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)	methyl 2-o-acetyl-3-(acetylamino)-4,6-o-benzylidene-3-deoxyhexopyranoside	CC(=O)NC1C2C(COC(O2)C3=CC=CC=C3)OC(C1OC(=O)C)OC	0.400000006	291600;21672461;21672462;92254197;92254198;92254199;92254200;102104756;135020760	COCONUT:(CNP0335139);PubChem:(291600 21672461 21672462 92254197 92254198 92254199 92254200 102104756 135020760);PubMed	2097218	388.13739	403.435625	3369_sirius_3480	3480
-2401	1	1	1	1	0.39038318836379887	-137.41296942261368	0.9999999999999999	147.8413607816233	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13911	403.4704051208496	3380_sirius_3491	3491
-2402	1	1	2	2	0.3903430213217727	-109.76061682271798	0.9999999999999999	81.14824549738056	C27H32O16	[M + H]+	LNMNCAAOLZJCPN	InChI=1S/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2	null	C1=CC(=CC=C1C(=O)CC(=O)C2=C(C(=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-2.70000005	129320407;129320408	Plantcyc:(CPD-20023);PubChem:(129320407 129320408);PubMed;Biocyc:(CPD-20023);PubChem class - bio and metabolites	16910402	613.17762	218.31378743573478	992_sirius_1019	1019
-2403	1	1	1	1	0.3903009477327437	-142.79806063425443	0.9999999999999999	52.25370468303945	C27H32O17	[M + Na]+	BNVMRJRCAPIWKU	InChI=1S/C27H32O17/c1-38-10-4-3-8(30)14-17(33)15-11(5-9(31)22(39-2)25(15)43-23(10)14)40-26-21(37)19(35)24(13(7-29)42-26)44-27-20(36)18(34)16(32)12(6-28)41-27/h3-5,12-13,16,18-21,24,26-32,34-37H,6-7H2,1-2H3	null	COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC	-1.8264823	""	COCONUT:(CNP0409985);Natural Products:(UNPD219855)	2129920	651.15465	219.5575	1016_sirius_1045	1045
-2404	1	1	1	1	0.3902165012402866	-259.3383344617244	0.9999999999999999	57.55128118363203	C24H33NO6	[M + H]+	AWLUIRILKQIGOQ	InChI=1S/C24H33NO6/c1-5-7-8-9-10-19-16(4)18-12-11-17(13-20(18)31-24(19)29)30-14-21(26)25-22(23(27)28)15(3)6-2/h11-13,15,22H,5-10,14H2,1-4H3,(H,25,26)(H,27,28)	2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)NC(C(C)CC)C(=O)O)OC1=O)C	5.4000001	3773509;16399901;24279873	COCONUT:(CNP0030973 CNP0224817);PubChem:(3773509 16399901 24279873);SuperNatural:(SN00087563);ZINC bio:(ZINC12862034)	3153922	432.23875	596.95015625	6327_sirius_6671	6671
-2405	1	1	2	2	0.3900811358218547	-6.56507272610098	0.9999999999999999	142.3096118951564	C21H24O6	[M - H2O + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	355.15417	523.4736462402344	4923_sirius_5129	5129
-2406	1	1	1	1	0.3899399739646778	-37.30483507446874	0.9999999999999999	153.6491230340145	C22H26O7	[M + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	403.17589	663.4229687500001	7660_sirius_8120	8120
-2407	1	1	1	1	0.38982480972852107	-212.11506455186336	0.9999999999999999	18.304683545584197	C21H29NO4	[M + Na]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	382.19928	670.6865734863281	7858_sirius_8343	8343
-2408	1	1	1	1	0.3898190024555191	-99.6192753901742	0.9999999999999999	41.16473271385594	C15H19NO3	[M + H]+	DJXZMJWCDITTEO	InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2	Safrole II	C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3	2.20000005	147354;7367494	COCONUT:(CNP0079560);PubChem:(147354 7367494);PubMed;CHEBI:(123280)	2097250	262.14398	585.8099145507813	6131_sirius_6463	6463
-2409	1	1	1	1	0.38976655215472233	-211.25945823527456	0.9969849246231155	26.729125352580695	C21H31NO10	[M + H]+	VDRQKNRHLMGFAK	InChI=1S/C21H31NO10/c1-10-15(25)17(27)18(28)21(30-10)32-19-14(22-11(2)24)20(31-13(8-23)16(19)26)29-9-12-6-4-3-5-7-12/h3-7,10,13-21,23,25-28H,8-9H2,1-2H3,(H,22,24)	Benzyl 2-acetamido-2-deoxy-3-O-beta fucopyranosyl-alpha-galactopyranoside	CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OCC3=CC=CC=C3)NC(=O)C)O)O)O	-1.43627524	196584	MeSH:(196584);PubChem:(196584);PubMed	70	458.20298	390.01	3216_sirius_3312	3312
-2410	1	1	1	1	0.38973903193050924	-282.86335233192705	0.9999999999999999	77.39151524831811	C40H46N2O6	[M + H]+	XNVDLXRKRUVZQX	InChI=1S/C40H46N2O6/c1-3-41-35(43)17-29-27(13-21-5-11-31-33(15-21)47-19-45-31)25-8-7-23-24-9-10-26(37(23)39(25)29)40-30(18-36(44)42-4-2)28(38(24)40)14-22-6-12-32-34(16-22)48-20-46-32/h5-12,15-16,23-30,37-40H,3-4,13-14,17-20H2,1-2H3,(H,41,43)(H,42,44)	null	CCNC(=O)CC1C(C2C1C3C(C=C2)C4C=CC3C5C4C(C5CC(=O)NCC)CC6=CC7=C(C=C6)OCO7)CC8=CC9=C(C=C8)OCO9	5.9000001	53387182;53387344;53389071	MeSH:(53387182);PubChem:(53387182 53387344 53389071);PubMed	70	651.34388	700.2049999999999	8455_sirius_9014	9014
-2411	1	1	1	1	0.38941776410855306	-130.19960017450535	0.5170854271356784	88.95618369318517	C23H27N3O3	[M + H]+	NZIJRCURXAGCBM	InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)	N-(4-methylphenyl)-Nalpha-[(2-methylpropoxy)carbonyl]tryptophanamide	CC1=CC=C(C=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC(C)C	4.62678814	3130728;7250471;7250473	COCONUT:(CNP0010099);Training Set;PubChem:(3130728 7250471 7250473);PubMed	2113602	394.21316	350.29741577148434	2760_sirius_2840	2840
-2412	1	5	3	12	0.3893419231938938	-166.41380907716166	0.8075376884422111	26.886900187936426	C34H42O12	[M - H4O2 + H]+	DKCVSLKDJKIYEB	InChI=1S/C34H42O12/c1-9-16(2)27(38)46-30-31(4,5)20(14-21(36)42-8)33(7)19-10-12-32(6)23(22(19)26(44-17(3)35)34(30,41)29(33)40)24(37)28(39)45-25(32)18-11-13-43-15-18/h9,11,13,15,19-20,24-26,30,37,41H,10,12,14H2,1-8H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)O)C5=COC=C5)C)C)CC(=O)OC)(C)C	2.20000005	72700786	COCONUT:(CNP0247624);Natural Products:(UNPD213222);PubChem:(72700786)	2129922	607.25602	925.9125	11645_sirius_12496	12496
-2413	1	1	1	3	0.3890899499349806	-356.57311596348893	0.8577889447236182	44.6850743101071	C32H34N2O8	[M + H]+	XLBWPRYBCXIRIT	InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3	null	COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C=C4)OC)OC)C(=O)N5CCC=CC5=O)OC	3.0	101725586	COCONUT:(CNP0199212);Natural Products:(UNPD82040);PubChem:(101725586);SuperNatural:(SN00324586)	3178498	575.23972	570.21875	5806_sirius_6099	6099
-2414	1	1	1	1	0.38904311496428867	-125.95616341693945	0.9999999999999999	106.08407225939625	C32H36N2O6	[M + H]+	GKWVCZGKAZBFGX	InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)24-10-9-23(21-7-11-25-27(17-21)39-19-37-25)30(32(36)34-15-5-2-6-16-34)29(24)22-8-12-26-28(18-22)40-20-38-26/h7-12,17-18,23-24,29-30H,1-6,13-16,19-20H2	[(1R,4S,5R,6R)-4,6-bis(1,3-benzodioxol-5-yl)-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.5	11489641	COCONUT:(CNP0401954);Natural Products:(UNPD79926);PubChem:(11489641);SuperNatural:(SN00374130)	3178498	545.26547	696.9820703125	8385_sirius_8940	8940
-2415	1	1	1	1	0.3889903095609307	-116.20447302369219	0.9999999999999999	121.09179991488868	C18H20O6	[M + H]+	YUSYSJSHVJULID	InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3	ACMC-20mcqt	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O)O	3.4000001	122777;6078282;5458993;101466997	COCONUT:(CNP0119783);KNApSAcK:(15204);Natural Products:(UNPD179843);PubChem:(122777 6078282 5458993 101466997);SuperNatural:(SN00287409);ZINC bio:(ZINC00024632);MeSH:(5458993);PubMed;KEGG Mine	8593121366	333.13368	634.99125	7179_sirius_7602	7602
-2416	1	1	1	1	0.3889755794811212	-21.66294979745504	0.9999999999999999	165.75025033788506	C22H28O6	[M + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	389.19657	642.1900975036622	7318_sirius_7763	7763
-2417	1	1	2	2	0.38892334235825443	-137.43940142271617	0.9999999999999999	110.14975727056226	C18H11NO5	[M + H3N + H]+	COUOXHXNZGNBKD	InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,20H,7H2,1H3	null	COC1=CC2=C(C(=C1)O)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O	3.0	135540944	COCONUT:(CNP0076756 CNP0165373);Natural Products:(UNPD76816);PubChem:(135540944);SuperNatural:(SN00347776);PubMed	3178562	339.09816	371.0245839764923	3015_sirius_3103	3103
-2418	1	1	1	1	0.38891561400702274	-173.39559390738867	0.9999999999999999	41.7106114438058	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11784	384.0321688842773	3135_sirius_3227	3227
-2419	1	1	1	1	0.38882508566910845	-48.45374848500638	0.9999999999999999	187.55127082966126	C40H56O5	[M - H2O + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	599.41067	907.65875	11336_sirius_12147	12147
-2420	1	1	1	1	0.3887267486281113	-18.88955049411751	0.9999999999999999	93.1270578075929	C29H48O	[M + H]+	RUVUHIUYGJBLGI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3	Sitostenone	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C	9.30000019	579897;92860;241573;5484202;10047335;15596633;60123241;59297122;59809276;73946791;86308800;86580216;99572255;99572256;125031816;125031817;125031818;124518240;137500531;137795118	HMDB:(33934);SuperNatural:(SN00325652 SN00071917 SN00071919 SN00270581 SN00323552);ZINC bio:(ZINC05247724 ZINC05247726 ZINC05247776 ZINC05247778);MeSH:(5484202 15596633);PubMed;COCONUT:(CNP0192047);KNApSAcK:(29821);Natural Products:(UNPD16751 UNPD92418 UNPD115500 UNPD165366);PubChem:(579897 92860 241573 5484202 10047335 15596633 60123241 59297122 59809276 73946791 86308800 86580216 99572255 99572256 125031816 125031817 125031818 124518240 137500531 137795118);CHEBI:(68105);PubChem class - bio and metabolites;Biocyc:(CPD-13794)	19966078	413.37868	934.5976449584962	11742_sirius_12601	12601
-2421	1	1	1	1	0.38869992836581996	-59.028269461219054	0.9999999999999999	108.22340669874231	C22H30O7	[M + H]+	SYAQUKRBBRLVBT	InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O	3.79999995	101845617	COCONUT:(CNP0106835);Natural Products:(UNPD130534);PubChem:(101845617);SuperNatural:(SN00287071)	3178498	407.20724	420.95447265625	3528_sirius_3643	3643
-2422	1	1	3	3	0.3886995540571125	-35.839210334486744	0.9999999999999999	154.58581408562657	C21H24O5	[M - H2O + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	339.15985	626.6610473632813	6985_sirius_7390	7390
-2423	1	1	1	2	0.38863239567995433	-249.96286176384962	0.9648241206030153	42.376487946673834	C13H17ClN2O	[M + H]+	KNBRFZWWCBSGDU	InChI=1S/C13H17ClN2O/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h2-5H,6-10H2,1H3	4-(4-Methylpiperazin-1-ylmethyl)benzoylchloride	CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)Cl	2.0999999	13748962	PubChem:(13748962);NORMAN:(NS00040873)	262146	253.1107	619.31625	6804_sirius_7193	7193
-2424	1	2	1	1	0.38852593435701566	-341.1667784717364	0.9999999999999999	77.62714264497185	C18H29NO12	[M + H]+	UVJJPEOVVIRPDY	InChI=1S/C18H29NO12/c1-6-9(21)11(23)13(25)15(28-6)29-7-2-3-18(4-7,17(19)27)31-16-14(26)12(24)10(22)8(5-20)30-16/h2-3,6-16,20-26H,4-5H2,1H3,(H2,19,27)	null	CC1C(C(C(C(O1)OC2CC(C=C2)(C(=O)N)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	-3.90128183	""	COCONUT:(CNP0152539);Natural Products:(UNPD77277);SuperNatural:(SN00356868)	3178496	452.17703	144.2049609375	594_sirius_608	608
-2425	1	1	1	1	0.388387857872209	-55.278572006129465	0.9999999999999999	187.2789828815047	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08114	544.008337674145	5353_sirius_5594	5594
-2426	1	1	1	1	0.3883727032730028	-158.97531749537634	0.9999999999999999	54.61806878576088	C19H38N2O3	[M + H]+	MRUAUOIMASANKQ	InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1	Empigen BR	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O	4.69999981	20280;20281;71749757;71749758	NORMAN:(NS00010635);COCONUT:(CNP0346634);PubChem:(20280 20281 71749757 71749758);additional;PubChem class - bio and metabolites;MeSH:(20280);PubChem class - safety and toxic;Training Set;PubMed	86786118	343.29593	576.25271484375	5941_sirius_6245	6245
-2427	1	1	1	1	0.38834240939405323	-281.5513790206701	0.9999999999999999	71.85420455656875	C16H19NO6	[M - H2O + H]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	304.11865	442.12530822313505	3812_sirius_3937	3937
-2428	1	1	1	1	0.3883226447603205	-222.4335146621173	0.9999999999999999	47.93945155474587	C33H36N2O6	[M + H]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	557.26536	710.90705368042	8707_sirius_9287	9287
-2429	1	1	1	1	0.388143352324789	-50.55831487214217	0.9999999999999999	158.7658991674808	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.08129	560.6575	5663_sirius_5940	5940
-2430	1	1	1	1	0.3881203258178234	-289.2418864476475	5.025125628140704E-4	27.66050785170993	C30H27N3O6	[M + H]+	ULVHOWQAUKJEGP	InChI=1S/C30H27N3O6/c1-3-17-38-23-14-12-22(13-15-23)30(36)39-26-16-11-20(18-27(26)37-2)19-31-33-29(35)28(34)32-25-10-6-8-21-7-4-5-9-24(21)25/h4-16,18-19H,3,17H2,1-2H3,(H,32,34)(H,33,35)	[2-methoxy-4-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate	CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C=NNC(=O)C(=O)NC3=CC=CC4=CC=CC=C43)OC	5.9000001	4636982;6171910;9680421	PubChem:(4636982 6171910 9680421);PubChem class - safety and toxic	67108866	526.19795	551.8225	5515_sirius_5780	5780
-2431	1	1	1	1	0.3877710007444604	-12.382128436052593	0.9999999999999999	45.28259183519914	C28H32O15	[M + Na]+	VGGSULWDCMWZPO	InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3	Spinosin	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.10000002	155692;14730433;23451489;117933643;122173263;137705339	COCONUT:(CNP0094729 CNP0178975);KNApSAcK:(6268);Natural Products:(UNPD193246 UNPD100916);PubChem:(155692 14730433 23451489 117933643 122173263 137705339);SuperNatural:(SN00168586 SN00245413);CHEBI:(81360);additional;MeSH:(155692);KEGG:(C17834);Training Set;PubMed	3719542	631.16353	345.5375	2689_sirius_2768	2768
-2432	1	1	1	1	0.3876897454709556	-241.79500380784154	0.9999999999999999	44.89921939659541	C11H15NO5	[M + H]+	IYDJZTKGMOPTES	InChI=1S/C11H15NO5/c1-14-8-4-7(6-17-11(12)13)5-9(15-2)10(8)16-3/h4-5H,6H2,1-3H3,(H2,12,13)	3,4,5-Trimethoxybenzyl carbamate	COC1=CC(=CC(=C1OC)OC)COC(=O)N	1.0	49508	PubChem:(49508);PubChem class - safety and toxic	67108866	242.10264	59.608605957031244	129_sirius_135	135
-2433	1	1	1	1	0.38766662777641153	-43.90781751197544	0.9999999999999999	115.94525102853976	C19H25NO3	[M + H]+	MIWPBXQTBYPJEF	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2	piperettine	C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3	3.79999995	11141599;85413392;89728367	COCONUT:(CNP0196041);HMDB:(30185);Natural Products:(UNPD69894);PubChem:(11141599 85413392 89728367);SuperNatural:(SN00036762);ZINC bio:(ZINC13838497);PubChem class - bio and metabolites;Training Set;PubMed	19980362	316.19128	680.3903168576984	8143_sirius_8666	8666
-2434	1	1	1	1	0.38758892063396605	-69.9185769912195	0.9999999999999999	110.1299882742882	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26382	890.4847642575019	11066_sirius_11851	11851
-2435	1	1	1	1	0.387583180777219	-79.18766432506526	0.9999999999999999	80.97953473898463	C12H10O5	[M + H]+	CWTIPLWFXBVCSU	InChI=1S/C12H10O5/c1-15-7-3-4-8-9(13)6-11(12(14)16-2)17-10(8)5-7/h3-6H,1-2H3	Ambcb5348539	COC1=CC2=C(C=C1)C(=O)C=C(O2)C(=O)OC	1.72399461	739444	COCONUT:(CNP0203045);PubChem:(739444);SuperNatural:(SN00043721);PubMed;ZINC bio:(ZINC00175203)	3153986	235.06028	551.483671875	5500_sirius_5762	5762
-2436	1	1	3	3	0.38757845298628685	-8.20696113444039	0.9999999999999999	48.37378693856492	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19659	642.284375	7317_sirius_7762	7762
-2437	1	1	1	1	0.3875634897695172	-80.08134742752699	0.9999999999999999	41.097020375205716	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19993	654.461015625	7540_sirius_7994	7994
-2438	1	2	1	2	0.3872237744345491	-31.08582816289376	0.9793969849246232	49.49860577429865	C19H28O11	[M + H3N + H]+	IVRQZYXJBVMHCW	InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2	Osmanthuside H	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O	-2.20000005	192437;101845626	COCONUT:(CNP0108087);KNApSAcK:(30899);Natural Products:(UNPD16385 UNPD101570);PubChem:(192437 101845626);SuperNatural:(SN00028371 SN00288503);ZINC bio:(ZINC31154941);additional;MeSH:(192437);PubChem class - safety and toxic;Training Set;PubMed	70836310	450.19753	263.995	1494_sirius_1532	1532
-2439	1	1	1	1	0.3871855118075976	-152.62783418532976	0.9999999999999999	59.781389430742905	C16H16O5	[M - H4O2 + H]+	CWAZIFFOONOPTR	InChI=1S/C16H16O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,13,17-19H,1,5,9H2	null	C1OC2=C(O1)C=C(C=C2)CCC(C3=C(C=C(C=C3)O)O)O	3.0	57403255	COCONUT:(CNP0131493);Natural Products:(UNPD204480);PubChem:(57403255);PubMed	2129986	253.08615	708.9075	8632_sirius_9204	9204
-2440	1	1	1	1	0.3867538875020668	-91.28768065106482	0.9999999999999999	129.2180729429486	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30566	841.895	10438_sirius_11181	11181
-2441	1	1	1	1	0.38675199468874555	-24.135265060198634	0.9999999999999999	49.95384281269381	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37964	970.71	12353_sirius_13280	13280
-2442	1	1	1	1	0.3866920346862263	-112.50265552470496	0.9999999999999999	162.60716105042582	C24H30O7	[M + H3N + H]+	MXMZPEXVCSNTFK	InChI=1S/C24H30O7/c1-12-9-14-10-16(26-3)21(28-5)23(30-7)18(14)19-15(20(25)13(12)2)11-17(27-4)22(29-6)24(19)31-8/h10-13H,9H2,1-8H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)C1C)OC)OC)OC)OC)OC)OC	4.5	14827753;14827754	COCONUT:(CNP0213212);Natural Products:(UNPD127921);PubChem:(14827753 14827754);SuperNatural:(SN00159046)	3178498	448.23347	632.382265625	7103_sirius_7516	7516
-2443	1	1	1	1	0.3865661455057475	-251.8842358634365	0.9999999999999999	90.35733361292296	C17H21NO4	[M + H]+	APIXMWJMJACVBU	InChI=1S/C17H21NO4/c1-7-17(2,3)18-15(19)9-8-12-10-13(20-4)16(22-6)14(11-12)21-5/h1,8-11H,2-6H3,(H,18,19)	Abbott-25794	CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	2.20000005	6433800	MeSH:(6433800);PubChem class - safety and toxic;PubChem:(6433800)	67108870	304.15503	534.9660911929608	5169_sirius_5394	5394
-2444	1	1	1	1	0.38652347393005027	-10.238657460124923	0.9999999999999999	53.75000689216599	C26H28O15	[M + H]+	RQLWDYSEFWBFBP	InChI=1S/C26H28O15/c27-6-16-20(35)21(36)25(41-26-22(37)19(34)14(33)7-38-26)24(40-16)18-12(31)4-11(30)17-13(32)5-15(39-23(17)18)8-1-2-9(28)10(29)3-8/h1-5,14,16,19-22,24-31,33-37H,6-7H2	Adonivernith	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O	-1.70000005	15596598;44257919;44257929;101670403;102146326;101423628;133562182	COCONUT:(CNP0246289);KNApSAcK:(6194);Natural Products:(UNPD108178 UNPD108756);PubChem:(15596598 44257919 44257929 101670403 102146326 101423628 133562182);SuperNatural:(SN00390300 SN00347158);additional;Training Set;PubMed	3719250	581.15094	272.88479804992676	1651_sirius_1693	1693
-2445	1	1	1	1	0.38630307036916517	-402.08636816100284	0.9999999999999999	33.5124297862307	C30H34N2O7	[M + H]+	UDDLQPQKIJUXHP	InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36)	2-[[1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CCC(=O)N3CCC(CC3)C(=O)NC(CC4=CC=CC=C4)C(=O)O	3.20000005	4966251;16404763;24280544	COCONUT:(CNP0153492 CNP0331854);PubChem:(4966251 16404763 24280544);SuperNatural:(SN00109996);ZINC bio:(ZINC70700957)	3153922	535.2448	629.9196875	7040_sirius_7447	7447
-2446	1	1	1	1	0.3858242075822535	-69.29842042603529	0.9999999999999999	86.26996211642054	C21H24O6	[M + H3N + H]+	RRMZKOOCNBRGQT	InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3	null	CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	10785507;10067873;44566602;44566603;102586102	COCONUT:(CNP0003557);HMDB:(30826);PubChem:(10785507 10067873 44566602 44566603 102586102);PubMed;PubChem class - bio and metabolites	18874442	390.19182	611.3457080078126	6643_sirius_7014	7014
-2447	1	1	1	1	0.3857003376709029	-283.4567019536855	0.9999999999999999	38.18729090279817	C28H28N2O4	[M + H]+	UOQLRECAWDQRGF	InChI=1S/C28H28N2O4/c1-6-33-26-16-21(20-7-13-24(32-5)14-8-20)15-25(27-17(2)34-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)	Oprea1_215646	CCOC1=CC(=CC(=NC2=CC=C(C=C2)NC(=O)C)C3=C(OC(=C13)C)C)C4=CC=C(C=C4)OC	4.80000019	1797749	COCONUT:(CNP0365073);PubChem:(1797749);SuperNatural:(SN00086237);ZINC bio:(ZINC12658096)	3153922	457.21282	657.20091796875	7568_sirius_8022	8022
-2448	1	1	1	1	0.38566611986299754	-7.228983264246456	0.9999999999999999	54.089854993566405	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05037	304.69099090576174	2138_sirius_2195	2195
-2449	1	1	1	1	0.38560656309106545	-90.23446764489243	0.9999999999999999	117.30843168384095	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32124	941.2457196044923	11879_sirius_12753	12753
-2450	1	1	1	1	0.3855101122735201	-257.8200309963109	0.9999999999999999	62.777121017027994	C24H32O9	[M + H3N + H]+	UDNVBKBWANAIGZ	InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3	2-[4-[(2R,3S)-3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)CO)OC)CCCO	1.10000002	11081087;14524442;71591634	COCONUT:(CNP0219216);Natural Products:(UNPD80360 UNPD131223);PubChem:(11081087 14524442 71591634);SuperNatural:(SN00285382 SN00362295)	3178498	482.23903	454.8846875	3961_sirius_4095	4095
-2451	1	1	1	1	0.385482266731431	-85.14182381741364	0.9999999999999999	139.74155375846078	C22H26O7	[M + H]+	HUPGTAGQEXENPN	InChI=1S/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3	null	CC1C(OC2=C(C(=O)C(CC12CC=C)OC)OC)C3=CC4=C(C(=C3)OC)OCO4	3.5	23786308;57411140;133556445	COCONUT:(CNP0140178);Natural Products:(UNPD39679 UNPD140459);PubChem:(23786308 57411140 133556445);SuperNatural:(SN00029748 SN00361283);ZINC bio:(ZINC13372791 ZINC31165553);additional;Training Set	3727362	403.17592	494.6825	4481_sirius_4650	4650
-2452	1	1	1	1	0.3854061319472107	-168.6037406161861	0.9999999999999999	40.75883918727721	C15H20N2O5	[M + H]+	WQGAAAXDBHLCJF	InChI=1S/C15H20N2O5/c18-11-16-9-5-4-8-13(14(19)20)17-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,18)(H,17,21)(H,19,20)	2-{[(benzyloxy)carbonyl]amino}-6-formamidohexanoic acid	C1=CC=C(C=C1)COC(=O)NC(CCCCNC=O)C(=O)O	1.5	4145003;92232748;92232749	PubChem:(4145003 92232748 92232749);PubChem class - safety and toxic	67108866	309.14509	202.4215625	876_sirius_901	901
-2453	1	1	1	1	0.3853850869431898	-191.26952977891366	0.9999999999999999	55.91099990011938	C16H15NO3	[M + H]+	KBJGLIJMWJNSKP	InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18)	Oprea1_171857	C1OC2=C(O1)C=C(C=C2)C(=O)NCCC3=CC=CC=C3	3.0	669595	COCONUT:(CNP0257812);KNApSAcK:(32054);Natural Products:(UNPD96552);PubChem:(669595);SuperNatural:(SN00341864);ZINC bio:(ZINC00030210);MeSH:(669595);Training Set;PubMed	3203158	270.11289	563.8495262432098	5718_sirius_5999	5999
-2454	1	1	1	1	0.38525752522753587	-160.42819040732437	0.9999999999999999	106.30749685104358	C14H17NO6	[M + H]+	UNTWIFHZHXQSFE	InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)	2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)propanoic acid	CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O	0.800000012	2754377;7056889;7056890;7056891;7056892;118605970;129223626	COCONUT:(CNP0058290);PubChem:(2754377 7056889 7056890 7056891 7056892 118605970 129223626);SuperNatural:(SN00127190 SN00127189);ZINC bio:(ZINC03850375 ZINC03850376)	3153922	296.11348	287.0959375	1845_sirius_1894	1894
-2455	1	1	1	1	0.3852507747129167	-135.77070017064736	0.9999999999999999	127.86854252230015	C36H40N2O6	[M + H]+	ZWDCRRZEPLDPMM	InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.5999999	10461146;131752844	COCONUT:(CNP0222065);HMDB:(40521);Natural Products:(UNPD101978);PubChem:(10461146 131752844);SuperNatural:(SN00225970);PubChem class - bio and metabolites;MeSH:(10461146 131752844);PubMed	19955790	597.29671	760.8433604879865	9499_sirius_10160	10160
-2456	1	1	1	5	0.38524770736508324	-333.1682081714584	0.45025125628140705	37.85645550487102	C22H27N3O3S	[M + K]+	KIKYCLDSJSLJCT	InChI=1S/C22H27N3O3S/c1-5-25(6-2)29(27,28)20-10-8-18(9-11-20)22(26)23-15-17-7-12-21-19(14-17)13-16(3)24(21)4/h7-14H,5-6,15H2,1-4H3,(H,23,26)	4-(diethylsulfamoyl)-N-[(1,2-dimethyl-5-indolyl)methyl]benzamide	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)N(C(=C3)C)C	3.0999999	5228448	NORMAN:(NS00035085);PubChem:(5228448);PubMed	262210	452.14	739.6028857421875	9225_sirius_9860	9860
-2457	1	1	1	1	0.38522808312157497	-305.46932415852865	0.9939698492462312	45.08101085219718	C24H31NO8	[M + H]+	LDKVUIURMJHFPP	InChI=1S/C24H31NO8/c1-30-15-4-3-14-6-8-25-7-5-13-9-18(17(31-2)10-16(13)24(14,25)11-15)32-23-22(29)21(28)20(27)19(12-26)33-23/h3-4,6,9-10,15,19-23,26-29H,5,7-8,11-12H2,1-2H3	Oprea1_037222	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C1	0.0	2802238;3792560;6976898;6976899;23822288;44570487;102162598	COCONUT:(CNP0268166);KNApSAcK:(28308);Natural Products:(UNPD186833 UNPD14167);PubChem:(2802238 3792560 6976898 6976899 23822288 44570487 102162598);SuperNatural:(SN00249808 SN00243605);PubMed	3178578	462.21286	100.27	559_sirius_571	571
-2458	1	1	1	1	0.38512972613238594	-74.3059470539001	0.9999999999999999	64.98798479894339	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22805	664.94	7694_sirius_8159	8159
-2459	1	8	1	10	0.3850288991226304	-372.4478605517719	0.05628140703517588	68.25160628837628	C39H46N6O11	[M + H3N + H]+	BTOAVFVQMFWGNI	InChI=1S/C39H46N6O11/c1-19-34(50)41-20(2)37(53)43(4)26(15-22-7-13-28(46)30(48)17-22)36(52)42-21(3)38(54)45(6)32-33(49)24-9-11-25(12-10-24)56-31-18-23(8-14-29(31)47)16-27(35(51)40-19)44(5)39(32)55/h7-14,17-21,26-27,32-33,46-49H,15-16H2,1-6H3,(H,40,51)(H,41,50)(H,42,52)	Bouvardin catechol	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC(=C(C=C5)O)O)C)C	1.20000005	160301;474309;5458718;86572689	MeSH:(160301);PubChem:(160301 474309 5458718 86572689);PubMed	70	792.35953	573.3409375	5856_sirius_6151	6151
-2460	1	1	3	3	0.38499453012733204	-20.271760117329883	0.9999999999999999	95.7875450270949	C20H22O6	[M - H4O2 + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	323.12842	391.21734375	3229_sirius_3326	3326
-2461	1	1	1	1	0.38474869869073897	-309.1593653464408	0.9989949748743718	41.40883656311166	C27H26N2O7	[M + H]+	ZXZPFGGUUZDXND	InChI=1S/C27H26N2O7/c1-34-21-15-17(16-22(35-2)24(21)36-3)14-20(28-25(30)19-12-8-5-9-13-19)26(31)29-23(27(32)33)18-10-6-4-7-11-18/h4-16,23H,1-3H3,(H,28,30)(H,29,31)(H,32,33)	2-[[2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-2-phenylacetic acid	COC1=CC(=CC(=C1OC)OC)C=C(C(=O)NC(C2=CC=CC=C2)C(=O)O)NC(=O)C3=CC=CC=C3	3.9000001	1764461;1764462;1764466;1764467;3555351;5859583	COCONUT:(CNP0151528 CNP0351363);PubChem:(1764461 1764462 1764466 1764467 3555351 5859583);SuperNatural:(SN00056219 SN00056220);ZINC bio:(ZINC02109321 ZINC02109325);additional;Training Set;PubMed	3694658	491.18227	422.630625	3555_sirius_3670	3670
-2462	1	1	1	1	0.3847168622692929	-166.40589186720683	0.9999999999999999	175.43036680340418	C23H30O4	[M + H]+	UYLFTJMQPWWDCW	InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)	Daurichromenic acid	CC1=CC2=C(C=CC(O2)(C)CCC=C(C)CCC=C(C)C)C(=C1C(=O)O)O	6.69999981	483511;6475854;11696381;11291664;70540940;101759852;101760986;101760987	COCONUT:(CNP0165270);Natural Products:(UNPD222520 UNPD167933);PubChem:(483511 6475854 11696381 11291664 70540940 101759852 101760986 101760987);SuperNatural:(SN00233735);MeSH:(6475854);PubMed	3178566	371.22204	769.34625	9597_sirius_10266	10266
-2463	1	1	1	1	0.3843291554231498	-179.891967216464	0.9999999999999999	89.81597269286982	C14H17NO6	[M + H]+	UNTWIFHZHXQSFE	InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)	2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)propanoic acid	CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O	0.800000012	2754377;7056889;7056890;7056891;7056892;118605970;129223626	COCONUT:(CNP0058290);PubChem:(2754377 7056889 7056890 7056891 7056892 118605970 129223626);SuperNatural:(SN00127190 SN00127189);ZINC bio:(ZINC03850375 ZINC03850376)	3153922	296.1134	307.75374999999997	2184_sirius_2241	2241
-2464	1	1	1	1	0.3842681474314214	-37.9738272727834	0.9999999999999999	110.7051259230366	C22H28O6	[M + H3N + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	406.22317	611.6104687499999	6650_sirius_7021	7021
-2465	1	1	1	1	0.38424324347363203	-204.80913373582246	0.9999999999999999	39.383387367704074	C17H21NO5	[M + H]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	320.14989	576.3907614204287	5961_sirius_6271	6271
-2466	1	1	1	1	0.38410751051565056	-92.49472109503822	0.9999999999999999	142.77700493341013	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27955	939.1077187759772	11871_sirius_12745	12745
-2467	1	1	1	1	0.3835243135618386	-51.15529738047626	0.9999999999999999	66.41964787896246	C34H40O20	[M + H]+	YYHLAMZVDLNYIY	InChI=1S/C34H40O20/c1-34(47,9-20(37)38)10-21(39)49-12-19-24(41)27(44)29(46)33(53-19)54-31-25(42)22-16(36)7-15(48-2)8-17(22)51-30(31)13-3-5-14(6-4-13)50-32-28(45)26(43)23(40)18(11-35)52-32/h3-8,18-19,23-24,26-29,32-33,35-36,40-41,43-47H,9-12H2,1-2H3,(H,37,38)	Oxytroflavoside E	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-1.70000005	60200222	COCONUT:(CNP0145421);Natural Products:(UNPD218681);PubChem:(60200222);PubMed	2129986	769.21897	315.1970422363281	2282_sirius_2348	2348
-2468	1	1	2	2	0.3834434466348324	-106.21259359099291	0.9999999999999999	138.48521473852523	C15H20O4	[M + H]+	YSXMEQLBMFBNHF	InChI=1S/C15H20O4/c1-10(2)12(16)7-6-11-8-13(17-3)15(19-5)14(9-11)18-4/h6-10H,1-5H3	4-Methyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one	CC(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	3.0	6446790	PubChem:(6446790);PubChem class - safety and toxic	67108866	265.14322	703.7785119628905	8551_sirius_9121	9121
-2469	1	1	1	1	0.38325576192960753	-145.6457821848773	0.9999999999999999	152.04622428273285	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29563	989.0581002807617	12627_sirius_13605	13605
-2470	1	1	1	1	0.3830978633438004	-138.38367789949984	0.0	70.83278940963089	C9H10ClN5O3	[M + H]+	MATMQDMQFSFQHB	InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)	N-[1-[(6-chloropyridin-3-yl)methyl]-5-hydroxy-4,5-dihydroimidazol-2-yl]nitramide	C1C(N(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl)O	0.300000012	19417551;135556635;136241533;137177224	NORMAN:(NS00014288);PubChem:(19417551 135556635 136241533 137177224);KEGG Mine	8590196738	272.05503	299.0525	2033_sirius_2088	2088
-2471	1	1	1	1	0.3830660115907861	-189.02560540780033	0.9999999999999999	50.81813808063183	C22H25NO4	[M + Na]+	NFABMCCMPXXBFY	InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3	Dimoxyline	CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC	4.69999981	21878	NORMAN:(NS00047316);MeSH:(21878);PubChem:(21878);PubMed;CHEBI:(135548)	262246	390.16813	748.15	9343_sirius_9986	9986
-2472	1	1	1	1	0.38297026619131547	-25.050438772589377	0.9999999999999999	75.34981501594103	C22H24O7	[M + H]+	UTPBMRNHPNUBLT	InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC	2.79999995	26193979;26193981;26193983;26193984;24150657;51694258;51694259;100854209;124870925;124870926;124870927;137705832	COCONUT:(CNP0349065);PubChem:(26193979 26193981 26193983 26193984 24150657 51694258 51694259 100854209 124870925 124870926 124870927 137705832);SuperNatural:(SN00036993 SN00020799 SN00034117 SN00020800 SN00036992 SN00034116);ZINC bio:(ZINC14641300 ZINC14641306 ZINC14641309 ZINC14641311 ZINC35465076 ZINC35465079);additional;Training Set	3694594	401.15985	601.251875	6437_sirius_6788	6788
-2473	1	1	1	1	0.3825848316461661	-156.0713788178355	0.9999999999999999	45.749108239855346	C20H23NO3	[M + Na]+	XWQSYLYFCJTIEL	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	4.0	11964516;50994144;129858538;131752410	COCONUT:(CNP0177296);HMDB:(38644);Natural Products:(UNPD94375 UNPD132307);PubChem:(11964516 50994144 129858538 131752410);SuperNatural:(SN00371726 SN00403019);CHEBI:(70098 70088);PubChem class - bio and metabolites;PubMed	19955818	348.1574	675.2067924794317	8034_sirius_8544	8544
-2474	1	1	1	1	0.38256047726326997	-230.42013065982025	0.9999999999999999	105.44711840540991	C25H39NO4	[M + K]+	SKQHGVYVWIKEKJ	InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h7-8,16-19,23,27H,2-6,9-15,20H2,1H3,(H,26,28)(H,29,30)	(2R)-2-(hexadec-9-enoylamino)-3-(4-hydroxyphenyl)propanoic acid	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.19999981	6709932;6710147;10740698	COCONUT:(CNP0129916);Natural Products:(UNPD20765);PubChem:(6709932 6710147 10740698);SuperNatural:(SN00389939)	3178498	456.25165	864.87	10771_sirius_11541	11541
-2475	1	1	1	1	0.38245297255785377	-217.293851203859	0.9999999999999999	79.3197792305656	C18H25NO3	[M + H]+	RXHZLYKOFROSQK	InChI=1S/C18H25NO3/c1-3-12(11-20)13-4-6-19-7-5-14-9-18(22-2)17(21)10-15(14)16(19)8-13/h3,9-10,12-13,16,20-21H,1,4-8,11H2,2H3	null	COC1=C(C=C2C3CC(CCN3CCC2=C1)C(CO)C=C)O	2.4000001	10851977;101188026	COCONUT:(CNP0138178);KNApSAcK:(27270);Natural Products:(UNPD193968);PubChem:(10851977 101188026);SuperNatural:(SN00352060);MeSH:(10851977);PubMed	3178582	304.19143	536.4124999999999	5207_sirius_5435	5435
-2476	1	1	1	1	0.38241883321101344	-50.3558007199551	0.9999999999999999	65.16100376091211	C20H37NO	[M + H]+	XCLBZPCBKFADQY	InChI=1S/C20H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3,(H,21,22)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCC	6.69999981	87971137;91184763	PubChem:(87971137 91184763);COCONUT:(CNP0137959)	2097154	308.29542	638.309375	7246_sirius_7680	7680
-2477	1	1	1	1	0.38231388572750286	-56.3724416118447	0.9999999999999999	105.21689769520319	C23H30O8	[M + H3N + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	452.22856	608.1022265624999	6578_sirius_6946	6946
-2478	1	1	1	1	0.3821867780078028	-309.24645901253405	0.9999999999999999	33.485916555723534	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.23086	821.0350000000001	10190_sirius_10918	10918
-2479	1	1	1	1	0.3820977774066215	-118.26040109013279	0.9999999999999999	16.050856065087753	C11H12N2O2	[M + Na]+	QMERMWACWLHWSF	InChI=1S/C11H12N2O2/c1-3-9-7(2)12-11-5-4-8(13(14)15)6-10(9)11/h4-6,12H,3H2,1-2H3	Oprea1_247831	CCC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C	3.0999999	231964	PubChem:(231964);PubChem class - safety and toxic	67108866	227.07965	200.03828125	862_sirius_887	887
-2480	1	1	1	1	0.3820271713353856	-223.7604332889638	0.9959798994974873	52.36626188354129	C16H19NO8	[M + H]+	RRHZPKXXNWGXQL	InChI=1S/C16H19NO8/c1-23-15(22)9-5-17-10-4-7(2-3-8(9)10)24-16-14(21)13(20)12(19)11(6-18)25-16/h2-5,11-14,16-21H,6H2,1H3	null	COC(=O)C1=CNC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	-0.447611958	""	COCONUT:(CNP0116287);Natural Products:(UNPD230378)	2129920	354.11857	301.8125	2077_sirius_2134	2134
-2481	1	1	1	1	0.3819550863466846	-353.58374101123235	0.9999999999999999	147.95026151208117	C26H31NO7	[M + H]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	470.21811	623.83	6896_sirius_7291	7291
-2482	1	1	1	1	0.38174183265389083	-30.431322265318943	0.9999999999999999	110.61669061813531	C22H29NO3	[M + H]+	ITXVWRWWWSDXOY	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8,10,12-15,18H,5,7,9,11,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)C=CC=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.69999981	124875718	COCONUT:(CNP0210769);Training Set;PubChem:(124875718)	2113538	356.22232	758.7335729023853	9483_sirius_10144	10144
-2483	1	1	1	1	0.3815768957940592	-26.969841199987616	0.9994974874371858	50.37307468778832	C19H20O10	[M + H]+	CAXCBJUGJMJBQI	InChI=1S/C19H20O10/c20-7-13-16(25)17(26)18(27)19(29-13)28-12-6-10(22)5-11(23)14(12)15(24)8-1-3-9(21)4-2-8/h1-6,13,16-23,25-27H,7H2	null	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O	-0.211971238	46209581	COCONUT:(CNP0236875);Natural Products:(UNPD109481);PubChem:(46209581);SuperNatural:(SN00362609)	3178498	409.11355	212.81	946_sirius_972	972
-2484	1	1	3	3	0.3815283021382373	-31.081151897979503	0.9999999999999999	75.21093238140287	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19174	286.82000000000005	1843_sirius_1892	1892
-2485	1	1	1	1	0.38145085732028833	-74.35239695060812	0.9994974874371858	25.01890351093401	C18H19NO3	[M + H]+	IWRZCJCFXSVREX	InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3	6H-dibenzo[a,g]quinolizine-2,11-diol, 5,8,13,13a-tetrahydro-3-methoxy-	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C=CC(=C4)O)O	2.5999999	639020;11779379	COCONUT:(CNP0147241);KNApSAcK:(28863);Natural Products:(UNPD30859);PubChem:(639020 11779379)	2129938	298.14433	210.58283203125	932_sirius_958	958
-2486	1	1	1	1	0.3813987167731144	-141.95280132458453	0.9999999999999999	56.75619807318088	C18H17NO5	[M + H]+	LEEDEKWKJVUWGA	InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)	L-Tyrosine, N-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O)O	2.32417893	15825666;24891365;51136557;54028893;133556556;132497942	COCONUT:(CNP0037355 CNP0181780);HMDB:(39502);Natural Products:(UNPD12020 UNPD211812);PubChem:(15825666 24891365 51136557 54028893 133556556 132497942);SuperNatural:(SN00039352 SN00225423 SN00037150);ZINC bio:(ZINC14824976 ZINC49601481);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	328.11884	353.9980543518066	2793_sirius_2875	2875
-2487	1	1	1	1	0.3813931797062626	-114.05475576462558	0.9999999999999999	165.3247472020405	C21H26O4	[M + H]+	AMZQGUSARZCJPO	InChI=1S/C21H26O4/c1-6-7-16-12-17(20(24-4)13-18(16)22)14(2)10-15-8-9-19(23-3)21(11-15)25-5/h6,8-9,11-14,22H,1,7,10H2,2-5H3	null	CC(CC1=CC(=C(C=C1)OC)OC)C2=C(C=C(C(=C2)CC=C)O)OC	5.23054886	""	COCONUT:(CNP0301860)	2097152	343.19061	632.9775	7105_sirius_7518	7518
-2488	1	1	1	2	0.38138070567353505	-189.71322231832744	0.9748743718592966	20.787961837255445	C22H22N2O4	[M + Na]+	MJZVUVXZHDEHEH	InChI=1S/C22H22N2O4/c1-23-18-7-5-4-6-16(18)17(12-21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)13-24/h4-7,10-12H,8-9,13H2,1-3H3	null	CN1C2=CC=CC=C2C(=CC1=O)C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	2.20000005	71692149	COCONUT:(CNP0361274);PubChem:(71692149);SuperNatural:(SN00112480);ZINC bio:(ZINC72325778)	3153922	401.14809	560.80375	5671_sirius_5948	5948
-2489	1	1	1	1	0.38120642488615947	-344.7597506352347	0.9999999999999999	94.74976941143082	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24968	738.3955694580078	9196_sirius_9825	9825
-2490	1	1	1	2	0.38118849233613655	-261.8231042169856	0.749246231155779	65.76922861196398	C31H22O12	[M + H]+	FMLWAFGFUUOCMY	InChI=1S/C31H22O12/c1-8-4-13-18(9(2)41-8)28(38)22-20(27(13)37)14(32)5-11(25(22)35)12-6-15(33)21-23(26(12)36)29(39)19-10(3)42-16-7-17(34)43-31(16)24(19)30(21)40/h4-6,9-10,16,31-32,35,37-38H,7H2,1-3H3	null	CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=O)C(=CC4=O)C5=CC(=C6C(=C5O)C(=C7C(OC(=CC7=C6O)C)C)O)O	1.7224884	""	COCONUT:(CNP0342207)	2097152	587.12033	228.55451508970435	1104_sirius_1134	1134
-2491	1	1	1	1	0.3809875356360011	-110.0368193319196	0.9999999999999999	58.796267715593466	C15H19NO3	[M + H]+	BRRDATYVUWMJSQ	InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3	null	COC1=CC(=CC(=C1)C=CC(=O)N2CCCC2)OC	2.20000005	86014183;124519056	COCONUT:(CNP0135898);Natural Products:(UNPD224412 UNPD126432);PubChem:(86014183 124519056);SuperNatural:(SN00285506)	3178498	262.14403	523.0277410821773	4919_sirius_5125	5125
-2492	1	1	3	3	0.38095761932523287	-23.68503231773063	0.9999999999999999	225.87325485041688	C15H20O4	[M - H2O + H]+	JLIDBLDQVAYHNE	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)	Abscisate	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	1.60000002	30583;636693;643732;287291;443061;5702609;5771635;7251167;7251168;5280896;5375199;5375200;6604618;10588337;6925664;6951345;12305886;10890808;10107033;11054574;10264972;11973402;11973680;21639410;24798705;46779839;57370118;72210850;87059898;92354783;92441095;102303458;100970106;100970107;100970108;100970109;100999014;100999015;123695291;123740528;134688352;131954763;135905253;139031572;139031571	HMDB:(35140 36093);SuperNatural:(SN00294588 SN00157309 SN00001027 SN00276097 SN00378846 SN00001497);ZINC bio:(ZINC00105181 ZINC00404472 ZINC04492869 ZINC04492870 ZINC09214233 ZINC13703988);additional;MeSH:(287291 643732 5280896 5375199 5375200 5702609 131954763);Plantcyc:(CPD-693 CPD-7731);PubMed;NORMAN:(NS00014679);COCONUT:(CNP0077001 CNP0348313);KNApSAcK:(134);Natural Products:(UNPD53445 UNPD103709 UNPD98606);PubChem:(30583 636693 643732 287291 443061 5702609 5771635 7251167 7251168 5280896 5375199 5375200 6604618 10588337 6925664 6951345 12305886 10890808 10107033 11054574 10264972 11973402 11973680 21639410 24798705 46779839 57370118 72210850 87059898 92354783 92441095 102303458 100970106 100970107 100970108 100970109 100999014 100999015 123695291 123740528 134688352 131954763 135905253 139031572 139031571);CHEBI:(62432 2365 37569 93815 62429 28937 62433 22152 62426 62421 62071 18657 62431 18743);PubChem class - bio and metabolites;KEGG:(C11060 C06082);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7731 CPD-693)	121563518	247.13316	326.0845629882812	2436_sirius_2508	2508
-2493	1	1	1	1	0.38093874024492896	-220.31738144467388	0.9974874371859296	65.54837343284998	C25H22N4O2	[M + H]+	XJUNZAIMQIPYHL	InChI=1S/C25H22N4O2/c30-25(27-19-5-7-20(8-6-19)29-13-15-31-16-14-29)22-17-24(18-9-11-26-12-10-18)28-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2,(H,27,30)	N-(4-morpholin-4-ylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide	C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5	3.4000001	2321599	PubChem:(2321599);PubMed;CHEBI:(112666)	98	411.18344	868.9203124999999	10819_sirius_11590	11590
-2494	1	1	1	1	0.3808902764965447	-101.7847830171719	0.9999999999999999	65.85772358284909	C15H17NO3	[M + H]+	BLPUOQGPBJPXRL	InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2	antiepilepserine	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	2.82623005	54930;641115;21580212	COCONUT:(CNP0127219);Natural Products:(UNPD156915 UNPD114189 UNPD215717);PubChem:(54930 641115 21580212);SuperNatural:(SN00386322 SN00238650);ZINC bio:(ZINC00001551);MeSH:(54930 641115);PubChem class - safety and toxic;PubMed	70295622	260.12819	536.7925	5213_sirius_5441	5441
-2495	1	1	1	1	0.3808858207435662	-15.36840481052584	0.9999999999999999	69.47871888586226	C16H14O6	[M + H]+	CKDYDMSDCNQHEB	InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3	Dihydrokaempferide	COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O	2.20000005	586387;21721857;122196229	COCONUT:(CNP0185077);HMDB:(127498);KNApSAcK:(8557);Natural Products:(UNPD62823);PubChem:(586387 21721857 122196229);SuperNatural:(SN00291608);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890394	303.08712	367.42125	2984_sirius_3072	3072
-2496	1	1	1	1	0.3807625559447919	-321.22418954050937	0.9999999999999999	23.275152680456	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.2812	550.2725	5460_sirius_5715	5715
-2497	1	1	1	1	0.38069897405134695	-241.37707460550902	0.9989949748743717	42.820489643311	C28H33NO7	[M + H]+	HZJPGCCXJYVYOP	InChI=1S/C28H33NO7/c1-16-17(2)27(31)35-26-19-9-11-28(3,4)36-21(19)14-23(25(16)26)34-15-24(30)29-12-10-18-7-8-20(32-5)22(13-18)33-6/h7-8,13-14H,9-12,15H2,1-6H3,(H,29,30)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCC4=CC(=C(C=C4)OC)OC)(C)C)C	4.4000001	4869146	COCONUT:(CNP0389787);PubChem:(4869146);SuperNatural:(SN00080536);ZINC bio:(ZINC08791438)	3153922	496.2335	648.5612805175781	7457_sirius_7907	7907
-2498	1	1	3	3	0.3806643688914556	-25.56694810180621	0.9999999999999999	90.67671713268808	C22H26O6	[M - H2O + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	369.17012	738.9875	9209_sirius_9840	9840
-2499	1	1	1	1	0.38060094933550054	-141.60290768823907	0.9999999999999999	40.47391773555204	C15H16N2O3	[M - H2O + H]+	DDRCIGNRLHTTIW	InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18)	Oprea1_095782	COC1=CC(=C(C=C1N)OC)NC(=O)C2=CC=CC=C2	2.0	80442	NORMAN:(NS00043993);PubChem class - safety and toxic;PubChem:(80442)	67371010	255.1132	284.04984863281254	1793_sirius_1840	1840
-2500	1	1	1	1	0.3803650037897656	-52.65960046922152	0.9999999999999999	36.32939236793052	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40565	998.0146093750001	12710_sirius_13706	13706
-2501	1	1	1	1	0.3803619116019158	-203.70810375782767	0.9999999999999999	76.20647720527464	C22H36O13	[M + H3N + H]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	526.24984	294.37875	1940_sirius_1992	1992
-2502	1	1	1	1	0.38033557617021496	-153.08400932425812	0.9994974874371859	31.619429057184448	C17H20O11	[M + H3N + H]+	KDWWYRPEBULRGU	InChI=1S/C17H20O11/c1-24-14-9(20)6-3-4-8(19)27-13(6)15(25-2)16(14)28-17-12(23)11(22)10(21)7(5-18)26-17/h3-4,7,10-12,17-18,20-23H,5H2,1-2H3	null	COC1=C(C(=C2C(=C1O)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O	-0.699999988	51136464	COCONUT:(CNP0170379);PubChem:(51136464);SuperNatural:(SN00039051);ZINC bio:(ZINC49180912);additional;Training Set	3694594	418.13526	310.13007812499995	2207_sirius_2265	2265
-2503	1	1	1	1	0.3802915332442838	-310.877804365017	0.9999999999999999	71.36503361476633	C26H38N2O3	[M + H]+	RFRFUCJJSRXPEE	InChI=1S/C26H38N2O3/c1-3-5-7-9-11-21-30-25-17-13-23(14-18-25)27-28(29)24-15-19-26(20-16-24)31-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3	p-Diheptyloxyazoxybenzene	CCCCCCCOC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OCCCCCCC)[O-]	8.80000019	75832	PubChem:(75832);NORMAN:(NS00028092 NS00048057)	262146	427.29577	850.5370410156249	10553_sirius_11302	11302
-2504	1	1	1	1	0.3799125916700728	-247.64831346319485	0.9999999999999999	63.361673258866766	C22H28N2O5	[M + H]+	CSUCQQNIZXGLJK	InChI=1S/C22H28N2O5/c1-25-19-7-5-17(21(26-2)22(19)27-3)14-24-10-8-23(9-11-24)13-16-4-6-18-20(12-16)29-15-28-18/h4-7,12H,8-11,13-15H2,1-3H3	null	COC1=C(C(=C(C=C1)CN2CCN(CC2)CC3=CC4=C(C=C3)OCO4)OC)OC	2.79999995	1744953;1744954	COCONUT:(CNP0023517);PubChem:(1744953 1744954);PubMed	2097218	401.20809	481.71875	4297_sirius_4453	4453
-2505	1	1	1	1	0.37975556358127827	-85.95196750555962	0.9999999999999999	166.1254832360546	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26398	933.1684101867676	11783_sirius_12643	12643
-2506	1	1	1	1	0.3797374498135663	-184.20472279368767	0.9999999999999999	88.64258141874235	C18H18O8	[M + H]+	WSTILCLQPLCYEH	InChI=1S/C18H18O8/c1-7-6-11(25-4)13(17(22)23)15(21)12(7)18(24)26-16-8(2)5-10(19)9(3)14(16)20/h5-6,19-21H,1-4H3,(H,22,23)	null	CC1=CC(=C(C(=C1OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O)O)C)O	3.4000001	11046656	COCONUT:(CNP0119182);Natural Products:(UNPD22540);PubChem:(11046656);SuperNatural:(SN00352501)	3178498	363.10786	558.8203955078125	5627_sirius_5903	5903
-2507	1	1	1	1	0.3797200074835988	-156.65094650292878	0.9999999999999999	222.5851315244327	C14H17NO6	[M + H]+	WFTHOCDLKYPFJX	InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)	null	CC1=C(C(=CC=C1)C(=O)O)N(C(C)C(=O)O)C(=O)COC	1.10000002	99937666;99937667;117065479	NORMAN:(NS00008405);Training Set;PubChem:(99937666 99937667 117065479)	278530	296.11358	75.321875	427_sirius_437	437
-2508	1	1	1	1	0.3792682639913439	-126.67434144908235	0.9999999999999999	13.18088837692672	C22H35NO	[M + Na]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	352.26135	921.6080685424804	11559_sirius_12399	12399
-2509	1	1	1	1	0.3791727852180195	-398.16033856746475	0.9989949748743717	54.61247640977426	C29H32N2O5	[M + H]+	HOWCVMDZVBGALS	InChI=1S/C29H32N2O5/c1-34-23-9-7-21(8-10-23)24(25-15-27-28(17-26(25)32)36-19-35-27)16-29(33)30-22-11-13-31(14-12-22)18-20-5-3-2-4-6-20/h2-10,15,17,22,24,32H,11-14,16,18-19H2,1H3,(H,30,33)	null	COC1=CC=C(C=C1)C(CC(=O)NC2CCN(CC2)CC3=CC=CC=C3)C4=CC5=C(C=C4O)OCO5	4.4000001	132351997	PubChem:(132351997);COCONUT:(CNP0283378)	2097154	489.23874	485.16499999999996	4340_sirius_4500	4500
-2510	1	1	2	2	0.3791484224194566	-104.91638327871071	0.9999999999999999	187.6462827683737	C27H36O2	[M + H]+	VIAXZJZCXWZOOV	InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC(=O)O)C)C	7.05723143	87442809	COCONUT:(CNP0282473);Natural Products:(UNPD164844);PubChem:(87442809);SuperNatural:(SN00387263)	3178498	393.27951	882.2392515289783	10989_sirius_11768	11768
-2511	1	1	1	1	0.37900061193952184	-348.9587911286556	0.9964824120603015	50.58715356096091	C19H26N2O8S	[M + H]+	GPHRGVHMPPBSFE	InChI=1S/C19H26N2O8S/c1-28-14-8-11(9-15(29-2)17(14)23)4-3-7-30-10-13(19(26)27)21-16(22)6-5-12(20)18(24)25/h3-4,8-9,12-13,23H,5-7,10,20H2,1-2H3,(H,21,22)(H,24,25)(H,26,27)	null	COC1=CC(=CC(=C1O)OC)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N	-1.79999995	15553259	COCONUT:(CNP0198914);Natural Products:(UNPD102431);PubChem:(15553259);SuperNatural:(SN00246313)	3178498	443.14915	218.150625	989_sirius_1016	1016
-2512	1	1	1	1	0.37897346405632926	-85.77489712398227	0.9999999999999999	136.28416017563544	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09669	518.432077635495	4844_sirius_5047	5047
-2513	1	1	1	1	0.37888966407810587	-92.17010194456964	0.9999999999999999	9.508651638319046	C22H37NO	[M + Na]+	DCUXLBLUWUQKFU	InChI=1S/C22H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3,(H,23,24)	N-ethyl arachidonoylamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC	6.4000001	5283391;49823676	PubChem:(5283391 49823676);PubMed;CHEBI:(137715)	98	354.27696	967.6330386352539	12304_sirius_13226	13226
-2514	1	1	1	1	0.37885063651630685	-156.73446089959262	0.9999999999999999	71.55480112670479	C11H17NO3	[M + H3N + H]+	AHIJETIIUZMHHT	InChI=1S/C11H17NO3/c1-11(4-5-11)10(15)12-6-2-8(3-7-12)9(13)14/h8H,2-7H2,1H3,(H,13,14)	1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxylic acid	CC1(CC1)C(=O)N2CCC(CC2)C(=O)O	0.600000024	59438168	PubChem:(59438168);PubChem class - safety and toxic	67108866	229.15516	95.06115445506789	552_sirius_563	563
-2515	1	1	1	1	0.3788168386375645	-134.96830203540995	0.9999999999999999	29.79645392534207	C11H14N2O3	[M + H]+	TZANYFSKGHCQMQ	InChI=1S/C11H14N2O3/c1-7(14)13-6-5-9(15)8-3-2-4-10(16)11(8)12/h2-4,16H,5-6,12H2,1H3,(H,13,14)	N-[3-(2-amino-3-hydroxyphenyl)-3-oxopropyl]acetamide	CC(=O)NCCC(=O)C1=C(C(=CC=C1)O)N	0.400000006	21597363	COCONUT:(CNP0271488);Natural Products:(UNPD8025);PubChem:(21597363);SuperNatural:(SN00294246)	3178498	223.1083	69.14636657714843	350_sirius_358	358
-2516	1	1	2	2	0.378794466609211	-11.726653620412838	0.9999999999999999	70.66740782118376	C22H24O7	[M + H]+	UTPBMRNHPNUBLT	InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC	2.79999995	26193979;26193981;26193983;26193984;24150657;51694258;51694259;100854209;124870925;124870926;124870927;137705832	COCONUT:(CNP0349065);PubChem:(26193979 26193981 26193983 26193984 24150657 51694258 51694259 100854209 124870925 124870926 124870927 137705832);SuperNatural:(SN00036993 SN00020799 SN00034117 SN00020800 SN00036992 SN00034116);ZINC bio:(ZINC14641300 ZINC14641306 ZINC14641309 ZINC14641311 ZINC35465076 ZINC35465079);additional;Training Set	3694594	401.16021	623.7275	6895_sirius_7290	7290
-2517	1	1	1	1	0.3786891550080438	-139.73222506084895	0.9999999999999999	31.595440791606478	C19H15NO6	[M + Na]+	QGCCHABPDOLBLO	InChI=1S/C19H15NO6/c1-22-12-5-8-9(16(23-2)18(12)24-3)4-11-14-10(19(21)20-11)6-13-17(15(8)14)26-7-25-13/h4-6H,7H2,1-3H3,(H,20,21)	null	COC1=CC2=C3C4=C(C=C2C(=C1OC)OC)NC(=O)C4=CC5=C3OCO5	2.92520785	""	COCONUT:(CNP0203808);Natural Products:(UNPD28178)	2129920	376.07986	592.5629203033448	6288_sirius_6631	6631
-2518	1	1	1	1	0.3786227365032497	-53.363748720670344	0.9999999999999999	118.54695037773764	C13H16O3	[M + H]+	VTTIBUAIXVAPKR	InChI=1S/C13H16O3/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14/h4,6-8,14H,5H2,1-3H3	Methyl 4-hydroxy-3-(3-methyl-2-butenyl)benzoate	CC(=CCC1=C(C=CC(=C1)C(=O)OC)O)C	3.29999995	127925	COCONUT:(CNP0310558);Natural Products:(UNPD68476);PubChem:(127925);SuperNatural:(SN00143299);MeSH:(127925);PubMed;KEGG Mine	8593113158	221.11766	625.0049609374998	6934_sirius_7333	7333
-2519	1	1	1	1	0.37853383825758863	-167.15160153140448	0.9999999999999999	61.85012534107102	C17H24N2O4	[M + H]+	AIQRBHXRSUJZNW	InChI=1S/C17H24N2O4/c1-18-7-9-19(10-8-18)16(20)6-5-13-11-14(21-2)17(23-4)15(12-13)22-3/h5-6,11-12H,7-10H2,1-4H3	1-Metil-4-(3,4,5-trimetossicinnamoil)piperazina	CN1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	1.5	121170;6438258	PubChem:(121170 6438258);PubChem class - safety and toxic	67108866	321.1815	455.28720703125	3972_sirius_4106	4106
-2520	1	1	1	1	0.3784914756479818	-68.37308883071294	0.9994974874371858	79.9321336808273	C25H32O11	[M + H3N + H]+	WGTYXIDAEFJHPD	InChI=1S/C25H32O11/c1-33-17-9-13(4-5-16(17)29)23-15(10-27)14-7-12(3-2-6-26)8-18(24(14)36-23)34-25-22(32)21(31)20(30)19(11-28)35-25/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3	(2S,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)OC4C(C(C(C(O4)CO)O)O)O)CO)O	0.0	10649308;11972294;56957819;73157708;124708067;124915512;124915513;124915514;131849666	COCONUT:(CNP0271878);KNApSAcK:(29992);Natural Products:(UNPD6044 UNPD222673 UNPD113149);PubChem:(10649308 11972294 56957819 73157708 124708067 124915512 124915513 124915514 131849666);SuperNatural:(SN00279384 SN00169031 SN00261732)	3178514	526.22916	375.65666625976564	3053_sirius_3141	3141
-2521	1	1	1	1	0.3782973376365959	-160.23585961140634	0.9999999999999999	75.06958053683375	C16H21NO2	[M + H]+	GQCPXSPJJBYXGG	InChI=1S/C16H21NO2/c1-13(2)12-17-16(19)7-5-3-4-6-14-8-10-15(18)11-9-14/h3-5,7-11,13,18H,6,12H2,1-2H3,(H,17,19)	(E,E)-6-(4-Hydroxyphenyl)-N-(2-methylpropyl)-2,4-hexadienamide	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)O	3.5	6449390	PubChem class - safety and toxic;PubChem:(6449390);KEGG Mine	8657043458	260.16473	494.94392220258715	4488_sirius_4657	4657
-2522	1	1	1	1	0.378163648737394	-146.65742077397815	0.9999999999999999	69.80013438183066	C20H19NO5	[M + H]+	COXRPBBNPBCNDM	InChI=1S/C20H19NO5/c1-21(9-8-15-3-6-17-19(11-15)26-13-24-17)20(22)7-4-14-2-5-16-18(10-14)25-12-23-16/h2-7,10-11H,8-9,12-13H2,1H3	(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylprop-2-enamide	CN(CCC1=CC2=C(C=C1)OCO2)C(=O)C=CC3=CC4=C(C=C3)OCO4	3.4000001	14237549;69228841	COCONUT:(CNP0225798);KNApSAcK:(28199);Natural Products:(UNPD101840);PubChem:(14237549 69228841);SuperNatural:(SN00224615)	3178514	354.13425	497.03	4518_sirius_4692	4692
-2523	1	1	1	1	0.37813772973700555	-26.35326607988089	0.9999999999999999	25.30183458747856	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40517	972.3971990203858	12346_sirius_13270	13270
-2524	1	1	2	2	0.3780279605431233	-58.08780598187786	0.9999999999999999	149.0350413846267	C13H14O4	[M - H2O + H]+	JRKSVIUQRJEQDF	InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)	5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid	COC1=C(C=C(C=C1)C=CC=CC(=O)O)OC	2.29102468	344509;5385200;6992944;92529813;92529814;92529815	COCONUT:(CNP0300966);Training Set;PubChem:(344509 5385200 6992944 92529813 92529814 92529815)	2113538	217.08614	574.0117962646484	5913_sirius_6217	6217
-2525	1	2	3	3	0.3779428439932838	-275.76528932629384	0.9999999999999999	51.67312428571801	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26069	600.03375	6394_sirius_6741	6741
-2526	1	1	2	2	0.37789772789952253	-189.54953541625667	0.9999999999999999	82.07004019450882	C16H14N2O6	[M - H2O + H]+	CYNAPIVXKRLDER	InChI=1S/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22)	N-Benzoyl-3-nitro-L-tyrosine	C1=CC=C(C=C1)C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)O	2.79999995	173707	MeSH:(173707);PubChem:(173707);PubMed	70	313.08224	324.8646875	2406_sirius_2476	2476
-2527	1	1	1	1	0.3778929790381816	-214.88419404889655	0.9999999999999999	70.46429686938163	C16H19NO4	[M - H2O + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	272.1284	513.5344140625	4759_sirius_4954	4954
-2528	1	2	1	1	0.37789127925570637	-212.4136655935237	0.9999999999999999	117.62159610235986	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.35909	956.6225	12144_sirius_13046	13046
-2529	1	1	1	1	0.3778828848206714	-276.08009358638907	0.9999999999999999	36.67423712804852	C22H30N4O4	[M + H]+	NWFUOMFAODURJA	InChI=1S/C22H30N4O4/c1-13(2)19(23)21(28)26-9-7-14(8-10-26)20(27)25-18(22(29)30)11-15-12-24-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30)	2-[[1-(2-amino-3-methylbutanoyl)piperidine-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid	CC(C)C(C(=O)N1CCC(CC1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)N	1.39918017	4834586;7093291;7093292	COCONUT:(CNP0163082);PubChem:(4834586 7093291 7093292);ZINC bio:(ZINC04082731)	2105346	415.23448	337.73	2584_sirius_2662	2662
-2530	1	1	2	2	0.37783155161463255	-154.97768524428648	0.9999999999999999	60.99212580634495	C16H16N2O4	[M + H]+	AGCXEVKTJDFEIW	InChI=1S/C16H16N2O4/c1-21-11-5-4-6-12(9-11)22-10-15(19)18-14-8-3-2-7-13(14)16(17)20/h2-9H,10H2,1H3,(H2,17,20)(H,18,19)	2-{[(3-methoxyphenoxy)acetyl]amino}benzamide	COC1=CC(=CC=C1)OCC(=O)NC2=CC=CC=C2C(=O)N	1.82302439	659792	PubChem:(659792);PubMed;CHEBI:(109790)	98	301.11885	263.9695103712007	1509_sirius_1547	1547
-2531	1	1	3	3	0.37770046014936165	-233.60122366759566	0.9989949748743717	51.509387523116416	C24H33NO7	[M + H]+	DPOMXCLYYYPVPV	InChI=1S/C24H33NO7/c1-13(2)11-18(23(28)31-6)25-19(26)10-8-14(3)7-9-16-21(27)20-17(12-32-24(20)29)15(4)22(16)30-5/h7,13,18,27H,8-12H2,1-6H3,(H,25,26)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC(CC(C)C)C(=O)OC)O	4.5999999	73346516;73351105	COCONUT:(CNP0405804);PubChem:(73346516 73351105);PubMed	2097218	448.23375	565.2918750000001	5734_sirius_6018	6018
-2532	1	1	1	1	0.3775644978632744	-53.013394909004845	0.9999999999999999	99.49991668018227	C20H35NO	[M + H]+	QJFBVQUFPMOHQK	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)	null	CCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	6.69999981	71665601;91697623	COCONUT:(CNP0203398);Natural Products:(UNPD221246);Training Set;PubChem:(71665601 91697623);PubMed	2146370	306.27966	953.1538729476929	12032_sirius_12924	12924
-2533	1	2	1	3	0.37754207309576376	-103.35326200050442	0.24874371859296485	5.649783095217485	C21H36O6	[M + Na]+	BFPPCOBUKUWWOH	InChI=1S/C21H36O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,19-20,24-25H,8-9H2,1-7H3	null	CCC1C(C(C(C(=O)C(CC(C(=O)C(C(C(C(=O)O1)C)O)C)C)C)C)O)C	2.9000001	9908091	COCONUT:(CNP0305835);Natural Products:(UNPD146239 UNPD98993);PubChem:(9908091);SuperNatural:(SN00243712 SN00341401);KEGG Mine	8593113090	407.2391	855.565	10663_sirius_11423	11423
-2534	1	1	1	1	0.3775283704830434	-170.68516298909697	0.9999999999999999	33.60953641694461	C18H17NO3	[M + H]+	VZRQWUCOQKDDBC	InChI=1S/C18H17NO3/c20-18(19-11-10-14-4-2-1-3-5-14)9-7-15-6-8-16-17(12-15)22-13-21-16/h1-9,12H,10-11,13H2,(H,19,20)	3-Benzo[1,3]dioxol-5-yl-N-phenethyl-acrylamide	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCC3=CC=CC=C3	3.55733919	692640;692642	COCONUT:(CNP0294987);Natural Products:(UNPD135386);PubChem:(692640 692642);SuperNatural:(SN00225274)	3178498	296.12879	640.5940625000001	7298_sirius_7738	7738
-2535	1	2	1	1	0.3774590534444152	-316.31422617897783	0.9999999999999999	39.37579180270614	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.28152	696.8880517578125	8391_sirius_8946	8946
-2536	1	1	1	1	0.37743213570288775	-255.98268701314518	0.9999999999999999	37.259622607193904	C20H26N2O5	[M + H]+	JPZXSFCEPFJDPT	InChI=1S/C20H26N2O5/c1-25-11-8-21-16-4-2-3-5-18(16)27-15-12-17(20(21)24)22(13-15)19(23)14-6-9-26-10-7-14/h2-5,14-15,17H,6-13H2,1H3	null	COCCN1C2=CC=CC=C2OC3CC(C1=O)N(C3)C(=O)C4CCOCC4	0.899999976	75410389	PubChem:(75410389);COCONUT:(CNP0290761)	2097154	375.19233	448.846328125	3879_sirius_4005	4005
-2537	1	2	1	2	0.3774248966798957	-314.0567699334107	0.49849246231155786	29.60761273717449	C27H33NO6	[M + Na]+	LNEQEKZYORILSI	InChI=1S/C27H33NO6/c1-5-12-27(23-7-6-8-24(17-23)32-19(2)29)13-15-28(18-27)14-11-22-9-10-25(33-20(3)30)26(16-22)34-21(4)31/h6-10,16-17H,5,11-15,18H2,1-4H3	4-(2-(3-(m-Hydroxyphenyl)-3-propyl-1-pyrrolidinyl)ethyl)pyrocatechol triacetate	CCCC1(CCN(C1)CCC2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C3=CC(=CC=C3)OC(=O)C	4.80000019	206552	PubChem:(206552);PubChem class - safety and toxic	67108866	490.22043	729.81	9075_sirius_9695	9695
-2538	1	1	2	6	0.37723767421033416	-166.5811354784075	0.9814070351758796	60.7783219478083	C24H34O9	[M + H3N + H]+	QYTKAFJQFSCQPU	InChI=1S/C24H34O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,16-20,27,29-30H,7-8H2,1-6H3	null	CC1C(=O)OC2C1(C(C3C(C=CC(C3(C)O)O)(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)O	0.699999988	21775102	COCONUT:(CNP0146024);Natural Products:(UNPD185582);PubChem:(21775102);SuperNatural:(SN00277893);KEGG Mine	8593113090	484.25495	495.8225	4499_sirius_4669	4669
-2539	1	1	1	1	0.3771030623903938	-119.4572717992587	0.9999999999999999	127.32944589325076	C22H35NO	[M + H]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	330.27984	921.616524833433	11548_sirius_12387	12387
-2540	1	1	1	1	0.3770994510611417	-215.8258236021924	0.6407035175879396	36.05016726255393	C28H30N2O2	[M + H]+	HXGBXQDTNZMWGS	InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)	Emselex	C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5	4.5999999	72054;444031;22842821;25150919;25150921;25150922;25150923;25151118;25151120;25151121;25151123;25151310;25151311;25151312;25151313;25151503;25151505;25151506;25151686;25151683;25151684;25151685;25151871;25151872;25151873;25151874;25152070;25152071;25152072;25152073;25152279;25152277;25152278;25152280;25152475;25152476;25152478;25152479;25152676;25152677;25152678;25152679;25152887;25152888;25152889;25152890;25153102;25153103;25153104;25153105;25153305;25153306;25153307;25153308;25153513;25153514;25153515;25153516;25153722;25153723;25153724;25153725;25153928;25153929;25153930;25153932;38988098;46780562;49849643;57539204;68734414	HMDB:(14639);SuperNatural:(SN00001643 SN00002646);ZINC bio:(ZINC00597532 ZINC01996117);additional;MeSH:(444031);PubMed;NORMAN:(NS00007299);COCONUT:(CNP0064014 CNP0070292);PubChem:(72054 444031 22842821 25150919 25150921 25150922 25150923 25151118 25151120 25151121 25151123 25151310 25151311 25151312 25151313 25151503 25151505 25151506 25151686 25151683 25151684 25151685 25151871 25151872 25151873 25151874 25152070 25152071 25152072 25152073 25152279 25152277 25152278 25152280 25152475 25152476 25152478 25152479 25152676 25152677 25152678 25152679 25152887 25152888 25152889 25152890 25153102 25153103 25153104 25153105 25153305 25153306 25153307 25153308 25153513 25153514 25153515 25153516 25153722 25153723 25153724 25153725 25153928 25153929 25153930 25153932 38988098 46780562 49849643 57539204 68734414);CHEBI:(391960);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	121397358	427.23892	799.7125000000001	9948_sirius_10655	10655
-2541	1	2	1	9	0.3770939809147564	-474.016319871828	0.31055276381909547	71.81468673317046	C29H37NO14	[M + H]+	BSTDRJRJBYFKIU	InChI=1S/C29H37NO14/c31-10-20(35)25(40)27(22(37)12-33)43-14-19(15-44-28(23(38)13-34)26(41)21(36)11-32)30-29(42)18-8-6-17(7-9-18)24(39)16-4-2-1-3-5-16/h1-11,19-23,25-28,33-38,40-41H,12-15H2,(H,30,42)	2-N-(4-Benzoyl)benzoyl-1,3-bis(mannos-4-yloxy)-2-propylamine	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)NC(COC(C(CO)O)C(C(C=O)O)O)COC(C(CO)O)C(C(C=O)O)O	-3.5999999	196747	MeSH:(196747);PubChem:(196747);PubMed	70	624.23024	361.4475	2904_sirius_2989	2989
-2542	1	1	1	1	0.37701929619789487	-223.7216130379174	0.9999999999999999	97.85082572465063	C17H29NO2	[M + H]+	MSUGIXBDDWIMPG	InChI=1S/C17H29NO2/c1-6-18-16(19)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3,(H,18,19)	Juvenile hormone analog fmc 23509	CCNC(=O)C=C(C)CCC=C(C)CCC1C(O1)(C)C	3.79999995	6440903	MeSH:(6440903);PubChem:(6440903);PubMed	70	280.22763	344.58500000000004	2675_sirius_2754	2754
-2543	1	1	1	1	0.37697125720713925	-24.383067655847597	0.9999999999999999	50.264067248867676	C23H30O7	[M + Na]+	KKEKLEUWEJUCRA	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3	(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	10669698;14018327;10477119;25751148;25751149	COCONUT:(CNP0320712);HMDB:(30828);KNApSAcK:(46357);Natural Products:(UNPD114124 UNPD52715);PubChem:(10669698 14018327 10477119 25751148 25751149);SuperNatural:(SN00019870 SN00019869 SN00019871 SN00019872);ZINC bio:(ZINC13311420 ZINC13311422 ZINC13311424 ZINC13311426);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	441.18905	653.473125	7529_sirius_7983	7983
-2544	1	1	3	3	0.3768029600568188	-10.875539913759244	0.9999999999999999	119.86254730081612	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06556	258.4547865384817	1403_sirius_1438	1438
-2545	1	1	2	2	0.37671875726948445	-114.86298455103284	0.9999999999999999	101.3010736289546	C15H20O4	[M + H]+	YSXMEQLBMFBNHF	InChI=1S/C15H20O4/c1-10(2)12(16)7-6-11-8-13(17-3)15(19-5)14(9-11)18-4/h6-10H,1-5H3	4-Methyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one	CC(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	3.0	6446790	PubChem:(6446790);PubChem class - safety and toxic	67108866	265.14366	630.70125	7062_sirius_7471	7471
-2546	1	1	1	1	0.3763911520359715	-139.78435054493582	0.9999999999999999	204.54535526530836	C27H36O3	[M + H]+	VJDIRPCMDCBBTO	InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3	null	CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C	6.5999999	87443545	PubChem:(87443545);COCONUT:(CNP0344117)	2097154	409.27447	835.8893091932018	10362_sirius_11101	11101
-2547	1	1	1	1	0.3763492117482668	-57.68130692534919	0.9999999999999999	55.55524071747293	C20H25NO3	[M + H]+	LZJWNVLTWYMMDJ	InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3	Oprea1_382771	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC	3.70000005	259676;821338;11067397	COCONUT:(CNP0161961);HMDB:(30355);KNApSAcK:(34987);Natural Products:(UNPD170729 UNPD80739);PubChem:(259676 821338 11067397);SuperNatural:(SN00272914 SN00292023);ZINC bio:(ZINC01575653 ZINC04915722);PubChem class - bio and metabolites;MeSH:(259676 821338);PubMed;KEGG Mine	8609898590	328.19134	267.4895256318367	1559_sirius_1599	1599
-2548	1	1	1	1	0.37633772361891277	-52.80490310230051	0.9999999999999999	203.24411977416898	C23H30O8	[M - H2O + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	417.19162	584.0798982095719	6092_sirius_6421	6421
-2549	1	1	1	1	0.37619085521846324	-303.0019307516074	0.9999999999999999	94.48119681707819	C28H29NO7	[M + H]+	NMSWRVWDNXRBCV	InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32)	4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic Acid	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C=C4)OC)OC)OCC	4.30000019	1292902;1292905;2948248	COCONUT:(CNP0107448 CNP0377490);PubChem:(1292902 1292905 2948248);SuperNatural:(SN00084351 SN00084352);PubMed;ZINC bio:(ZINC09849442 ZINC09849444)	3153986	492.20237	617.8480468750001	6777_sirius_7165	7165
-2550	1	1	2	2	0.3761823076350624	-99.96128196339005	0.9999999999999999	71.45861419651098	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13344	532.9979644775391	5131_sirius_5354	5354
-2551	1	1	1	1	0.3760851521693614	-94.4121072789272	0.9999999999999999	142.53544778853143	C21H24O5	[M + H]+	SMOHLDSEWHACKE	InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3	4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC	3.70000005	25774967;25774968;25774969;25774970;44715837;129317309;137705534	COCONUT:(CNP0268822);KNApSAcK:(33059);Natural Products:(UNPD188744 UNPD142137);PubChem:(25774967 25774968 25774969 25774970 44715837 129317309 137705534);SuperNatural:(SN00020359 SN00020357 SN00020358 SN00020360);ZINC bio:(ZINC13480169 ZINC13480170 ZINC13480171 ZINC13480172);additional;Training Set;KEGG Mine	8593661970	357.17013	511.26798509415534	4691_sirius_4882	4882
-2552	1	1	1	1	0.3760039288715583	-229.10082731802748	0.9999999999999999	83.48709886490545	C19H19NO3	[M + H]+	CKWMAIZEPIAPQY	InChI=1S/C19H19NO3/c1-20(12-11-15-5-3-2-4-6-15)19(21)10-8-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3	null	CN(CCC1=CC=CC=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.82677293	""	COCONUT:(CNP0159474);Natural Products:(UNPD50002);SuperNatural:(SN00278248)	3178496	310.1442	697.788115234375	8419_sirius_8977	8977
-2553	1	1	1	4	0.3759789772912229	-200.37604057133768	0.7673366834170854	53.80055219389191	C25H33N7O5	[M + H]+	VAULXLZSEJSXJR	InChI=1S/C25H33N7O5/c1-15(22(26)34)29-24(36)21-9-6-10-32(21)25(37)20(12-18-13-27-14-28-18)31-23(35)19(30-16(2)33)11-17-7-4-3-5-8-17/h3-5,7-8,13-15,19-21H,6,9-12H2,1-2H3,(H2,26,34)(H,27,28)(H,29,36)(H,30,33)(H,31,35)	null	CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C	0.138289213	118797889	PubChem:(118797889);PubChem class - bio and metabolites	16777218	512.26331	529.829453125	5056_sirius_5272	5272
-2554	1	1	1	1	0.3757736254069438	-328.7458237481265	0.9999999999999999	122.539132022327	C19H21NO7	[M + H]+	XHBYVDBBIGEMMR	InChI=1S/C19H21NO7/c1-10-12-3-4-14(21)16(23)17(12)27-19(25)13(10)9-15(22)20-7-5-11(6-8-20)18(24)26-2/h3-4,11,21,23H,5-9H2,1-2H3	methyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylate	CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)N3CCC(CC3)C(=O)OC	0.899999976	16408814	COCONUT:(CNP0335346);PubChem:(16408814);SuperNatural:(SN00078551);ZINC bio:(ZINC08764674)	3153922	376.13941	680.2990896892547	8119_sirius_8637	8637
-2555	1	1	1	1	0.3756862782131984	-153.31447396145242	0.9999999999999999	43.486049336234565	C15H17NO2	[M + H]+	BLQPPHRONOIFIJ	InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3	Oprea1_290118	COC1=CC=C(C=C1)CNC2=CC=C(C=C2)OC	3.29999995	4131497;101373997	PubChem:(4131497 101373997);PubChem class - safety and toxic	67108866	244.1333	602.8283706771397	6439_sirius_6792	6792
-2556	1	1	1	1	0.3756613646008182	-336.28548074864034	0.9999999999999999	29.666977597797146	C29H32N2O5	[M + H]+	HOWCVMDZVBGALS	InChI=1S/C29H32N2O5/c1-34-23-9-7-21(8-10-23)24(25-15-27-28(17-26(25)32)36-19-35-27)16-29(33)30-22-11-13-31(14-12-22)18-20-5-3-2-4-6-20/h2-10,15,17,22,24,32H,11-14,16,18-19H2,1H3,(H,30,33)	null	COC1=CC=C(C=C1)C(CC(=O)NC2CCN(CC2)CC3=CC=CC=C3)C4=CC5=C(C=C4O)OCO5	4.4000001	132351997	PubChem:(132351997);COCONUT:(CNP0283378)	2097154	489.23886	602.04875	6418_sirius_6767	6767
-2557	1	2	1	1	0.3756394070754362	-116.72875133491219	0.9999999999999999	105.80424336561254	C24H40O11	[M + H3N + H]+	NQBMFFMRSAECDY	InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13-22,25-31H,8-11H2,1-4H3	null	CC1=CC(CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)O	-1.70000005	10767844;101993684;131750894	COCONUT:(CNP0130470);HMDB:(29766);Natural Products:(UNPD80008);PubChem:(10767844 101993684 131750894);SuperNatural:(SN00316027);PubChem class - bio and metabolites	19955722	522.29164	389.34562500000004	3211_sirius_3307	3307
-2558	1	1	1	1	0.37559376460125493	-355.5025860664117	0.9999999999999999	44.36086303060787	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23178	580.3781640625	6041_sirius_6366	6366
-2559	1	1	1	1	0.3755292032971398	-58.08104604251762	0.9999999999999999	117.48164456317124	C23H30O8	[M + H]+	ITSQKXXMLOEVGE	InChI=1S/C23H30O8/c1-7-8-14-9-17(26-2)23(18(10-14)27-3)31-21(16(25)13-24)15-11-19(28-4)22(30-6)20(12-15)29-5/h7,9-12,16,21,24-25H,1,8,13H2,2-6H3	3-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol	COC1=CC(=CC(=C1OC(C2=CC(=C(C(=C2)OC)OC)OC)C(CO)O)OC)CC=C	3.0	60208842;96355364;96355365;96355366;96355367	COCONUT:(CNP0087039);Training Set;PubChem:(60208842 96355364 96355365 96355366 96355367);SuperNatural:(SN00042310 SN00042311 SN00042309 SN00042308);ZINC bio:(ZINC77257273 ZINC77257275 ZINC77257278 ZINC77257279)	3170306	435.20205	608.1331250000001	6579_sirius_6947	6947
-2560	1	1	2	2	0.3754144539621595	-207.69828136410538	0.97035175879397	35.555541875513555	C16H21NO6	[M + H]+	HKOKZLSLRGZVPG	InChI=1S/C16H21NO6/c1-20-13-8-11(9-14(21-2)16(13)22-3)12(18)10-15(19)17-4-6-23-7-5-17/h8-9H,4-7,10H2,1-3H3	2-(Morpholinocarbonyl)-3'',4'',5''-trimethoxy-acetophenone	COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCOCC2	0.800000012	32085	PubChem:(32085);PubChem class - safety and toxic	67108866	324.14503	309.983125	2205_sirius_2263	2263
-2561	1	1	1	1	0.37528642967943104	-202.85291872358724	0.9999999999999999	58.45755723268651	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12359	792.809375	9885_sirius_10581	10581
-2562	1	1	1	1	0.37528576617580073	-232.51615881954385	0.9999999999999999	52.61590710603866	C17H24N2O5	[M + H]+	UCFPQVRNAZMYMC	InChI=1S/C17H24N2O5/c1-17(2,3)24-15(21)13(9-10-14(18)20)19-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,20)(H,19,22)	tert-butyl n2-[(benzyloxy)carbonyl]glutaminate	CC(C)(C)OC(=O)C(CCC(=O)N)NC(=O)OCC1=CC=CC=C1	1.60000002	86086;10568866;13469038	PubChem:(86086 10568866 13469038);NORMAN:(NS00051509)	262146	337.17647	359.235986328125	2867_sirius_2952	2952
-2563	1	1	1	1	0.3751839470261977	-108.99206526347095	0.9999999999999999	116.62457905248948	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18583	579.3924275994301	5994_sirius_6310	6310
-2564	1	1	1	1	0.3750358504682693	-267.1109367493944	0.9984924623115577	15.460503886564133	C25H39NO4	[M + Na]+	SKQHGVYVWIKEKJ	InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h7-8,16-19,23,27H,2-6,9-15,20H2,1H3,(H,26,28)(H,29,30)	(2R)-2-(hexadec-9-enoylamino)-3-(4-hydroxyphenyl)propanoic acid	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.19999981	6709932;6710147;10740698	COCONUT:(CNP0129916);Natural Products:(UNPD20765);PubChem:(6709932 6710147 10740698);SuperNatural:(SN00389939)	3178498	440.2775	864.9359765625	10770_sirius_11540	11540
-2565	1	1	1	1	0.37481253852387736	-298.5355686841638	0.9999999999999999	63.55152570187715	C29H30N2O5	[M + H]+	XMNDUVZDZIQHTG	InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3	1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O	4.5	3266496;4679937;5777356;6184079;40909703;40909705;98324479;98324481	PubChem:(3266496 4679937 5777356 6184079 40909703 40909705 98324479 98324481);PubChem class - safety and toxic	67108866	487.2234	655.43173828125	7556_sirius_8010	8010
-2566	1	1	3	3	0.3747490804556169	-11.043873867942747	0.9999999999999999	125.3244124867566	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06572	321.60609375	2356_sirius_2425	2425
-2567	1	1	1	1	0.374725180757128	-217.73927508668837	0.9999999999999999	40.56281157571463	C16H19NO5	[M + Na]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	328.11611	494.2099462890625	4468_sirius_4637	4637
-2568	1	1	1	1	0.3746063291521626	-183.571644648561	0.9999999999999999	64.21096052861846	C15H15NO5	[M + H]+	QCNWIFBNCYKWCQ	InChI=1S/C15H15NO5/c1-19-12-6-4-3-5-10(12)8-16-15(18)13-7-11(17)14(20-2)9-21-13/h3-7,9H,8H2,1-2H3,(H,16,18)	null	COC1=CC=CC=C1CNC(=O)C2=CC(=O)C(=CO2)OC	1.29999995	45537845	COCONUT:(CNP0305542);PubChem:(45537845);SuperNatural:(SN00101452);ZINC bio:(ZINC38516597)	3153922	290.10291	452.32500000000005	3923_sirius_4056	4056
-2569	1	1	1	1	0.37436667227727016	-77.8260893143729	0.9999999999999999	135.19955903425824	C15H20	[M + H]+	DUHPRWZONNFGFL	InChI=1S/C15H20/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,7,12,14H,6,8H2,1-4H3	null	CC1=C2C=CC(=C2C3C(C3(C)C)CC1)C	3.0999999	23427333	COCONUT:(CNP0160709);Natural Products:(UNPD153992 UNPD116051);PubChem:(23427333);SuperNatural:(SN00268784 SN00299702)	3178498	201.16419	698.2848846435547	8422_sirius_8980	8980
-2570	1	1	1	1	0.3743353478598435	-37.81587916865589	0.9999999999999999	68.49380298192364	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21805	686.8324316406249	8247_sirius_8788	8788
-2571	1	1	1	1	0.3743006071655496	-78.48676601633015	0.9999999999999999	117.38804614892967	C20H37NO2	[M + H]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	324.29007	724.7922729492187	9000_sirius_9612	9612
-2572	1	1	1	1	0.3742716650879954	-95.0687339825621	0.9999999999999999	47.159008404962	C16H21NO3	[M + H]+	RDNRIBOBEOTFJG	InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3	(2E)-3-(3,4-dimethoxyphenyl)-1-piperidylprop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC	2.5999999	2327270;5172570	COCONUT:(CNP0189501);PubChem:(2327270 5172570);PubMed	2097218	276.15983	524.481171875	4942_sirius_5151	5151
-2573	1	1	1	1	0.3742689059172296	-12.39244895950302	0.9999999999999999	71.92672250900218	C27H30O17	[M + H]+	RPVIQWDFJPYNJM	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2	Quercetin-3,4''-diglucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.39999998	5320835;11215769;22630387;44259154;90949008	HMDB:(37363);SuperNatural:(SN00245584 SN00039489 SN00262848 SN00168183);ZINC bio:(ZINC49781425);additional;MeSH:(5320835);Plantcyc:(CPD-14753);PubMed;COCONUT:(CNP0301186);KNApSAcK:(5436);Natural Products:(UNPD97074 UNPD197040 UNPD19748);PubChem:(5320835 11215769 22630387 44259154 90949008);CHEBI:(131498);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14753)	20637822	627.15622	277.68921875	1693_sirius_1735	1735
-2574	1	1	1	2	0.37415282186673793	-432.0926013710712	0.7341708542713569	33.72676922018072	C16H20N2O5S	[M + H]+	JJDNATVGNBDGNF	InChI=1S/C16H20N2O5S/c1-2-9-18-24(20,21)15-7-5-13(6-8-15)23-12-16(19)17-11-14-4-3-10-22-14/h3-8,10,18H,2,9,11-12H2,1H3,(H,17,19)	N-Furan-2-ylmethyl-2-(4-propylsulfamoyl-phenoxy)-acetamide	CCCNS(=O)(=O)C1=CC=C(C=C1)OCC(=O)NCC2=CC=CO2	1.70000005	2209393	PubChem:(2209393);PubMed;CHEBI:(108014)	98	353.11562	529.5701367187501	5048_sirius_5264	5264
-2575	1	1	1	1	0.3738407899522979	-190.7370847943057	0.9999999999999999	55.205197069496606	C16H18N2O4	[M + H]+	IKGVFEUACMPDJX	InChI=1S/C16H18N2O4/c1-20-13-8-12(16(19)18-17)9-14(15(13)21-2)22-10-11-6-4-3-5-7-11/h3-9H,10,17H2,1-2H3,(H,18,19)	3,4-dimethoxy-5-phenylmethoxybenzohydrazide	COC1=C(C(=CC(=C1)C(=O)NN)OCC2=CC=CC=C2)OC	1.89999998	4344528	PubChem:(4344528);PubChem class - safety and toxic	67108866	303.13469	212.830625	945_sirius_971	971
-2576	1	1	1	1	0.3737684210292073	-144.31244505939608	0.9999999999999999	10.624557797112997	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11604	540.5070925903319	5289_sirius_5525	5525
-2577	1	1	1	6	0.3737426451320755	-301.95865996362096	0.8381909547738694	53.206041015616975	C35H62N4O8	[M + H3N + H]+	FUGMHZCDRCPQDM	InChI=1S/C35H62N4O8/c1-14-23(12)28-31(41)36-24(15-18(2)3)34(44)46-26(17-20(6)7)30(40)37-27(21(8)9)33(43)39(13)25(16-19(4)5)35(45)47-29(22(10)11)32(42)38-28/h18-29H,14-17H2,1-13H3,(H,36,41)(H,37,40)(H,38,42)	null	CCC(C)C1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N1)C(C)C)CC(C)C)C)C(C)C)CC(C)C)CC(C)C	7.0	102273557;139583281	COCONUT:(CNP0146338);Natural Products:(UNPD185210);PubChem:(102273557 139583281);SuperNatural:(SN00231817);additional;Training Set	3719170	684.49009	678.4238525390624	8088_sirius_8605	8605
-2578	1	1	1	1	0.373678336654808	-62.3165420506941	0.9999999999999999	158.85223215586774	C19H20O5	[M + H]+	RNTAIKBFRNJDIV	InChI=1S/C19H20O5/c1-20-14-8-11-6-7-12-9-16(22-3)18(23-4)19(24-5)17(12)13(11)10-15(14)21-2/h6-10H,1-5H3	null	COC1=C(C=C2C(=C1)C=CC3=CC(=C(C(=C32)OC)OC)OC)OC	4.30000019	85789494	COCONUT:(CNP0336262);KNApSAcK:(15200);PubChem:(85789494);PubMed	2097234	329.13875	633.5625	7123_sirius_7537	7537
-2579	1	1	1	1	0.37345159104791065	-160.61202223929098	0.9999999999999999	49.61797935839015	C14H17NO5S	[M + H]+	GNJJGWWCQOQWCZ	InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3	methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate	COC1=C(C=C(C=C1)S(=O)(=O)NC2CC2)C=CC(=O)OC	1.70000005	24208319;71948410	COCONUT:(CNP0094255);Training Set;PubChem:(24208319 71948410)	2113538	312.09066	360.865	2897_sirius_2982	2982
-2580	1	1	1	1	0.3733828860970759	-105.19907833064721	0.9999999999999999	137.42515033930204	C21H24O6	[M + H]+	YVRYZXAHRGGELT	InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3	Kadsurin A	CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	2.5	442885;4485703;137705694	COCONUT:(CNP0244838);KNApSAcK:(2610);Natural Products:(UNPD39450 UNPD23279 UNPD160593 UNPD166432);PubChem:(442885 4485703 137705694);SuperNatural:(SN00301891 SN00388871 SN00006999 SN00232295);CHEBI:(6098);ZINC bio:(ZINC04098815);additional;KEGG:(C10640);Training Set	3727666	373.16496	701.604453125	8484_sirius_9045	9045
-2581	1	1	1	1	0.37337903089164304	-13.803748383190579	0.9999999999999999	66.38971478886312	C13H10O5	[M + H]+	AOJWDTJDEGSHOA	InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H	iriflophenone	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O	2.4000001	11311158	COCONUT:(CNP0372858);KNApSAcK:(42626);Natural Products:(UNPD177342);PubChem:(11311158);SuperNatural:(SN00301099);MeSH:(11311158);PubMed	3178582	247.06023	212.629453125	944_sirius_970	970
-2582	1	1	1	1	0.3732910860442976	-9.057645350107398	0.9999999999999999	66.61354740992385	C27H30O15	[M + Na]+	FIAAVMJLAGNUKW	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2	Vicenin-2	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	-2.29999995	133809;442664;3084407;5315476;13338921;13338922;13338924;22524632;24721277;44184146;44184308;44257674;44257678;44257679;69542256;89598106;95223013;95223015;95223017;95223018;124871068;124871069;124871070;129320472;134729580	HMDB:(30708);SuperNatural:(SN00177436 SN00039570 SN00350493 SN00177768 SN00293140 SN00301116 SN00302191 SN00385265 SN00157193 SN00356320 SN00039571 SN00369335 SN00039569 SN00039568 SN00327563 SN00394637 SN00177900 SN00366191);ZINC bio:(ZINC67902469 ZINC67902471 ZINC67902474 ZINC67902477);additional;MeSH:(133809 442664 3084407);Plantcyc:(CPD-20014);PubMed;COCONUT:(CNP0106966 CNP0295193);KNApSAcK:(6229);Natural Products:(UNPD37831 UNPD176044 UNPD111322 UNPD156892 UNPD106094 UNPD109131 UNPD22574 UNPD145211 UNPD136465 UNPD141474 UNPD51438 UNPD81796);PubChem:(133809 442664 3084407 5315476 13338921 13338922 13338924 22524632 24721277 44184146 44184308 44257674 44257678 44257679 69542256 89598106 95223013 95223015 95223017 95223018 124871068 124871069 124871070 129320472 134729580);CHEBI:(69814);PubChem class - bio and metabolites;KEGG:(C10195);Biocyc:(CPD-20014)	20621694	617.14847	245.1339627456665	1259_sirius_1293	1293
-2583	1	1	1	1	0.37329068940109245	-138.7391839083245	0.9999999999999999	51.452055565996844	C14H15NO2	[M + H]+	ZRSPPDNPJCRTRU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2	null	C1CCN(C(=O)C1)C(=O)C=CC2=CC=CC=C2	2.0	12158643;54562801	COCONUT:(CNP0145871);PubChem:(12158643 54562801);PubMed	2097218	230.11795	422.56640520095823	3554_sirius_3669	3669
-2584	1	1	1	1	0.3732754328211448	-256.11874693496526	0.9999999999999999	76.23053533331876	C22H36O13	[M + H3N + H]+	NRXDBALRMKOHET	InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3	null	CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	-2.17100215	101542609;131752310	COCONUT:(CNP0145882);HMDB:(38117);Natural Products:(UNPD185710);PubChem:(101542609 131752310);SuperNatural:(SN00234458);PubChem class - bio and metabolites	19955722	526.25028	471.88156250000003	4160_sirius_4307	4307
-2585	1	1	1	1	0.37319104401770936	-219.2465569921134	0.9999999999999999	97.29522461466308	C20H25NO4	[M + H]+	AQOHUVRYNRBZPV	InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3	4.19999981	10593482	COCONUT:(CNP0103389);Natural Products:(UNPD86650);PubChem:(10593482);SuperNatural:(SN00312256);PubMed	3178562	344.18606	500.90999999999997	4564_sirius_4744	4744
-2586	1	1	2	2	0.37318977721241003	-121.74201856636405	0.9999999999999999	197.09937114200187	C20H24O6	[M - H2O + H]+	QSUUUTFIHNUUQX	InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,18-23H,7,11H2,1-2H3	null	COC1C=C(C=C2C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO	1.28888929	""	COCONUT:(CNP0136284);Natural Products:(UNPD136879 UNPD214122);SuperNatural:(SN00347366)	3178496	343.15419	644.8909375	7388_sirius_7834	7834
-2587	1	1	1	1	0.37318343153383754	-173.88217597685497	0.9999999999999999	56.051330255625146	C16H21NO5	[M + H]+	SVXSECPPPMJGER	InChI=1S/C16H21NO5/c1-21-11-5-6-12(15(10-11)22-2)14(18)7-9-17-8-3-4-13(17)16(19)20/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,20)	null	COC1=CC(=C(C=C1)C(=O)CCN2CCCC2C(=O)O)OC	-0.600000024	71671726	COCONUT:(CNP0036764);PubChem:(71671726);SuperNatural:(SN00136070 SN00136071);ZINC bio:(ZINC58266581 ZINC58266582)	3153922	308.14969	410.0015871763229	3426_sirius_3539	3539
-2588	1	1	1	1	0.3731381679900408	-38.55218853755773	0.9999999999999999	163.0646455010184	C21H24O4	[M + H]+	ITFKWUHXYCXXFF	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3	(+)-Acuminatin	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC	4.69999981	5315037;6441048;6442251;53934174;71763018	COCONUT:(CNP0170051);KNApSAcK:(32698);Natural Products:(UNPD85789 UNPD88511 UNPD95808);PubChem:(5315037 6441048 6442251 53934174 71763018);SuperNatural:(SN00157387 SN00284800 SN00374355);CHEBI:(132649);MeSH:(6441048);PubMed;KEGG Mine	8593113206	341.17511	781.198544921875	9763_sirius_10449	10449
-2589	1	1	1	1	0.37278626321778974	-321.0183180689946	0.9999999999999999	94.02041103873968	C28H35NO3	[M + H]+	FAGHADWDEDDYSS	InChI=1S/C28H35NO3/c30-27(29-21-20-22-10-3-1-4-11-22)16-8-7-14-25-23(12-5-2-6-17-28(31)32)18-19-24-13-9-15-26(24)25/h1,3-5,7-8,10-12,14,16,18-19,23-26H,2,6,9,13,15,17,20-21H2,(H,29,30)(H,31,32)	Aplidic acid C	C1CC2C=CC(C(C2C1)C=CC=CC(=O)NCCC3=CC=CC=C3)C=CCCCC(=O)O	5.80000019	46882294	COCONUT:(CNP0265763);Natural Products:(UNPD189643 UNPD107626);PubChem:(46882294);SuperNatural:(SN00293261 SN00396238);PubMed	3178562	434.26946	904.05375	11292_sirius_12101	12101
-2590	1	1	1	1	0.37275793257246864	-187.08566554145187	0.9999999999999999	42.314097992054826	C17H21NO5	[M + Na]+	WAGZSQGCUXDBOA	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O	1.89999998	613753	COCONUT:(CNP0303709);Natural Products:(UNPD60203);PubChem:(613753);SuperNatural:(SN00143379);additional;MeSH:(613753);Training Set;PubMed;KEGG Mine	8593653830	342.13141	576.5873339843749	5956_sirius_6265	6265
-2591	1	1	2	2	0.3727542215508299	-406.0035254138643	0.9999999999999999	72.94019361120976	C40H46N2O8	[M + H]+	NUOHHDAPZZRIHO	InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3	9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline	CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC	6.80000019	5316527	COCONUT:(CNP0022379 CNP0285985);Natural Products:(UNPD187441);PubChem:(5316527);SuperNatural:(SN00232384 SN00165418)	3178498	683.3332	804.94	10008_sirius_10718	10718
-2592	1	1	1	1	0.37272016038167377	-92.28382074467348	0.9999999999999999	94.51531957756109	C23H41NO2	[M - H2O + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	346.31112	843.3107678222657	10450_sirius_11193	11193
-2593	1	1	2	2	0.37271183533163876	-130.08089152153994	0.9999999999999999	42.72800579148017	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13924	492.798505859375	4440_sirius_4605	4605
-2594	1	1	1	1	0.37266653560977714	-123.72718519364498	0.9999999999999999	161.3993677676403	C18H31NO2	[M + H]+	AMCKSJIHLFXIIZ	InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)	Lanyuamide I	CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C	4.30000019	5318939	COCONUT:(CNP0315181);Natural Products:(UNPD74329);PubChem:(5318939);SuperNatural:(SN00298922);PubMed	3178562	294.24346	689.0725	8273_sirius_8816	8816
-2595	1	1	1	2	0.37263657619848933	-267.1030210372542	0.6562814070351759	23.49276454553827	C37H55NO9	[M + Na]+	BUTYMPIHOBYBQW	InChI=1S/C37H55NO9/c1-8-10-31(42)47-33-30(20-43-22(4)40)46-35(32(38-21(3)39)34(33)44-23(5)41)45-26-15-17-37(7)25(19-26)11-13-27-28-14-12-24(9-2)36(28,6)18-16-29(27)37/h9,11,24,26-30,32-35H,2,8,10,12-20H2,1,3-7H3,(H,38,39)	[(2R,3R,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] butanoate	CCCC(=O)OC1C(OC(C(C1OC(=O)C)NC(=O)C)OC2CCC3(C4CCC5(C(CCC5C4CC=C3C2)C=C)C)C)COC(=O)C	5.80000019	21725068;22832251	COCONUT:(CNP0312984);Natural Products:(UNPD99731 UNPD71420);PubChem:(21725068 22832251);SuperNatural:(SN00263538 SN00383943)	3178498	680.37568	722.38875	8939_sirius_9544	9544
-2596	1	1	2	2	0.3726351908888641	-134.57018529027795	0.9999999999999999	46.34815318583586	C14H19NO3	[M - H2O + H]+	MARDRZQLSPCWMG	InChI=1S/C14H19NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-5H,6-11H2,1H3	Oprea1_553526	COC1=CC=C(C=C1)C(=O)CCN2CCOCC2	1.20000005	121160;6947220	COCONUT:(CNP0191840);PubChem:(121160 6947220);SuperNatural:(SN00134301);CHEBI:(79554);ZINC bio:(ZINC19313993);KEGG:(C15032);PubMed	3154274	232.13366	599.2172427368164	6364_sirius_6709	6709
-2597	1	1	1	1	0.3723880441904709	-219.54982318316883	0.9999999999999999	43.84032784025426	C34H38O9	[M + H]+	UMZBFWHMYGDVSO	InChI=1S/C34H38O9/c1-32(2)26(25(36)31(39)40-5)34(4)22-11-13-33(3)23(16-24(35)42-28(33)19-12-14-41-17-19)20(22)15-21(27(34)37)29(32)43-30(38)18-9-7-6-8-10-18/h6-10,12,14-15,17,21-23,25-26,28-29,36H,11,13,16H2,1-5H3	null	CC1(C(C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C1C(C(=O)OC)O)(C2=O)C)OC(=O)C6=CC=CC=C6)C	4.19999981	14587325;23259004	COCONUT:(CNP0218224);KNApSAcK:(24108);Natural Products:(UNPD17999);PubChem:(14587325 23259004);SuperNatural:(SN00331249)	3178514	591.26112	981.39	12492_sirius_13443	13443
-2598	1	1	1	1	0.37238378670235683	-52.74739592614367	0.9999999999999999	67.0635936072329	C22H32O13	[M + H3N + H]+	NUPDNAYTDRTFOD	InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3	null	COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.39999998	15714546;102416561	COCONUT:(CNP0183900);Natural Products:(UNPD119123);PubChem:(15714546 102416561);SuperNatural:(SN00287999)	3178498	522.21903	253.90749999999997	1381_sirius_1415	1415
-2599	1	1	1	1	0.37218208634399697	-110.69558776969701	0.9999999999999999	104.64483983693667	C17H23NO	[M + H]+	BILULZPLQWTTIT	InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	2,4-Dodecadiene-8,10-diynamide, N-(2-methylbutyl)-	CCC(C)CNC(=O)C=CC=CCCC#CC#CC	4.0999999	15609895;15609896;71339373	COCONUT:(CNP0166171);Natural Products:(UNPD51428);PubChem:(15609895 15609896 71339373);PubMed	2129986	258.18537	667.70875	7755_sirius_8227	8227
-2600	1	1	1	1	0.37212426276823596	-78.63670623705436	0.9999999999999999	34.76639066028981	C14H20O9	[M + Na]+	NOQYJICHFNSIFZ	InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3	leonuriside	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.809222281	14237625;14237626;14237627	COCONUT:(CNP0223910);HMDB:(31721);KNApSAcK:(36467);Natural Products:(UNPD56806 UNPD115634);PubChem:(14237625 14237626 14237627);SuperNatural:(SN00160763 SN00332919);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890394	355.1006	151.0026549911499	602_sirius_616	616
-2601	1	1	1	1	0.3720283788517187	-230.68883365003853	0.9999999999999999	67.8185387016153	C15H19NO6	[M + H]+	IKWCZVUSNAJTRC	InChI=1S/C15H19NO6/c1-2-22-15(21)13(16-11(17)8-9-12(18)19)14(20)10-6-4-3-5-7-10/h3-7,13-14,20H,2,8-9H2,1H3,(H,16,17)(H,18,19)	4-[(1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid	CCOC(=O)C(C(C1=CC=CC=C1)O)NC(=O)CCC(=O)O	0.100000001	1787807;1787808;3660109;6352905;6574058;124306288	COCONUT:(CNP0060744 CNP0348359);PubChem:(1787807 1787808 3660109 6352905 6574058 124306288);SuperNatural:(SN00060322);ZINC bio:(ZINC02132332)	3153922	310.12919	299.94632812500004	2048_sirius_2103	2103
-2602	1	1	1	1	0.371873263648788	-161.28564849079908	0.9999999999999999	117.7964677798774	C14H25NO2	[M + H]+	FQISRHWNQFKXMA	InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17)	null	CCCCC(C=CC=CC(=O)NCC(C)C)O	2.9899354	""	COCONUT:(CNP0191380);Natural Products:(UNPD53866);SuperNatural:(SN00347745)	3178496	240.19631	585.7950000000001	6129_sirius_6461	6461
-2603	1	1	1	1	0.3718487404895473	-185.98731812590694	0.9999999999999999	69.76655823445878	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31636	975.7275	12409_sirius_13342	13342
-2604	1	1	1	1	0.37173317159602737	-156.12506275992922	0.9999999999999999	59.056857559866444	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13921	541.9494763256598	5320_sirius_5559	5559
-2605	1	1	1	1	0.3715705080399544	-36.4778446631392	0.9999999999999999	88.95038825626601	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.31122	1017.582658443451	12917_sirius_13933	13933
-2606	1	1	1	2	0.3714572156406803	-182.6477757110582	0.03869346733668342	59.10819959703238	C31H32O4	[M + H]+	KYOZIVFRHLSSKN	InChI=1S/C31H32O4/c1-18-5-7-28(32)22(9-18)15-24-11-20(3)13-26(30(24)34)17-27-14-21(4)12-25(31(27)35)16-23-10-19(2)6-8-29(23)33/h5-14,32-35H,15-17H2,1-4H3	2,2''-Methylenebis[6-(2-hydroxy-5-methylbenzyl)-p-cresol]	CC1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C)CC3=CC(=CC(=C3O)CC4=C(C=CC(=C4)C)O)C)O	7.69999981	11037992;58220496	PubChem:(11037992 58220496);PubChem class - safety and toxic	67108866	469.23669	725.1753906250001	8989_sirius_9600	9600
-2607	1	1	1	1	0.37145244964185914	-136.76864231551284	0.9984924623115577	40.226910281067	C22H18N2O4	[M + Na]+	OBGIRQUECFHUEY	InChI=1S/C22H18N2O4/c25-20(13-15-7-2-1-3-8-15)23-17-10-6-9-16(14-17)21(26)24-19-12-5-4-11-18(19)22(27)28/h1-12,14H,13H2,(H,23,25)(H,24,26)(H,27,28)	Oprea1_808529	C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O	3.5999999	5221450	PubChem:(5221450);PubMed;CHEBI:(125519)	98	397.1166	531.648984375	5107_sirius_5327	5327
-2608	1	1	1	1	0.3714191614449668	-130.69017263013993	0.9999999999999999	72.22949368342663	C14H15NO3	[M + H]+	ZOZBLVYNAYBARF	InChI=1S/C14H15NO3/c1-18-12-7-4-11(5-8-12)6-9-14(17)15-10-2-3-13(15)16/h4-9H,2-3,10H2,1H3	null	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2=O	1.60000002	15165557	COCONUT:(CNP0267632);Natural Products:(UNPD47646 UNPD95348);PubChem:(15165557);SuperNatural:(SN00227698);PubMed	3178562	246.11276	477.54313554286955	4232_sirius_4384	4384
-2609	1	1	1	1	0.37130787042136243	-116.18299564586117	0.9999999999999999	72.26435352840541	C12H15NO4	[M + H]+	HRUASHPCEMXOMR	InChI=1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)	N-acetyl-O-methyltyrosine	CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)O	1.06358337	3394278;10966529;11264873;49804659	COCONUT:(CNP0266739 CNP0287660);PubChem:(3394278 10966529 11264873 49804659);SuperNatural:(SN00001444 SN00001445);YMDB Mine;ZINC bio:(ZINC00399350 ZINC00399351);additional;Training Set;KEGG Mine	42953367554	238.10778	349.254375	2747_sirius_2827	2827
-2610	1	1	3	3	0.37117470196775415	-384.0791736421508	0.9999999999999999	45.706676805873265	C30H41NO4	[M - H2O + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	462.30068	944.2850000000001	11914_sirius_12790	12790
-2611	1	1	1	1	0.3711561929258064	-147.98848588197978	0.9999999999999999	50.24153632335018	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12385	496.4388291931152	4509_sirius_4679	4679
-2612	1	11	1	11	0.37114565476750755	-271.6194696455564	0.020100502512562814	26.90665798813634	C35H49NO9	[M + Na]+	WTJDPCYGOROFTO	InChI=1S/C35H49NO9/c1-19-25(45-27(39)17-24(36(8)9)23-13-11-10-12-14-23)15-16-34(7)29(19)31(40)35(42)18-26(43-21(3)37)20(2)28(33(35,5)6)30(32(34)41)44-22(4)38/h10-14,24-26,29-32,40-42H,1,15-18H2,2-9H3	null	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C	1.89999998	5316546	PubChem:(5316546);COCONUT:(CNP0422502)	2097154	650.32849	689.905	8284_sirius_8829	8829
-2613	1	1	1	1	0.3708539806124477	-201.11257485237613	0.9999999999999999	59.86148784565147	C21H23NO6	[M + H]+	XQXIDQBQYDBSGI	InChI=1S/C21H23NO6/c1-13-15-8-9-17(25-2)20(26-3)19(15)28-21(24)16(13)12-18(23)22-10-4-6-14-7-5-11-27-14/h5,7-9,11H,4,6,10,12H2,1-3H3,(H,22,23)	2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide	CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)NCCCC3=CC=CO3	2.4000001	16408340	COCONUT:(CNP0392816);PubChem:(16408340);SuperNatural:(SN00090224);ZINC bio:(ZINC12895952)	3153922	386.16064	478.14373046875005	4241_sirius_4393	4393
-2614	1	2	2	3	0.37082457170336425	-397.2088446168681	0.9999999999999999	77.07473520576018	C33H47NO8	[M - H2O + H]+	FMMJXXGCEYKVKQ	InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3	null	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)COC	2.70000005	20055705;101425677	COCONUT:(CNP0391928);Natural Products:(UNPD185107);PubChem:(20055705 101425677);SuperNatural:(SN00333893)	3178498	568.32781	508.23359375000007	4644_sirius_4831	4831
-2615	1	1	1	1	0.3705726498380519	-68.92706170069351	0.9999999999999999	189.7835736055322	C20H26O2	[M + H]+	PLILDISEFZJECC	InChI=1S/C20H26O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14H,11,13H2,1-5H3	4-Oxoretinal	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=O)C)C	4.80000019	135007;6151363;6439706;11011973;23250034;138988021	COCONUT:(CNP0344141);PubChem:(135007 6151363 6439706 11011973 23250034 138988021);CHEBI:(139347);additional;MeSH:(135007 6151363 6439706);Training Set;PubMed;KEGG Mine	8592572518	299.20081	999.7071972656249	12757_sirius_13757	13757
-2616	1	1	1	1	0.37040938224650855	-147.3954452387026	0.9999999999999999	108.39367931549545	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12366	410.93059478759767	3436_sirius_3549	3549
-2617	1	1	1	1	0.3703833903822565	-43.17972162916141	0.9999999999999999	105.23286982226783	C20H20O4	[M + H]+	JETDBUNSPWMQCY	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3	null	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4	4.5999999	51136385;52316242;52316243;52316244;52316245	COCONUT:(CNP0188379);Natural Products:(UNPD119832);PubChem:(51136385 52316242 52316243 52316244 52316245);SuperNatural:(SN00039103 SN00039105 SN00039104 SN00039102);ZINC bio:(ZINC49181121 ZINC49181124 ZINC49181127 ZINC49181130);Training Set	3203074	325.14412	688.9733505702019	8263_sirius_8806	8806
-2618	1	1	1	1	0.370343106754304	-279.68367339979534	0.0	46.331062679916634	C31H35NO7	[M + H]+	ODIAIUWOWINAIG	InChI=1S/C31H35NO7/c1-4-6-7-17-39-25-15-12-22(19-26(25)36-3)28-27(29(33)21-10-13-23(14-11-21)37-16-5-2)30(34)31(35)32(28)20-24-9-8-18-38-24/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione	CCCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCC)O)C(=O)C(=O)N2CC4=CC=CO4)OC	6.0999999	3865496;5942332;16429091;27301275;27301277	PubChem:(3865496 5942332 16429091 27301275 27301277);PubChem class - safety and toxic	67108866	534.24866	661.835	7617_sirius_8072	8072
-2619	1	1	1	1	0.37033950573688695	-38.95519193879158	0.9999999999999999	84.12177695952366	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26022	314.7684301757813	2258_sirius_2317	2317
-2620	1	1	1	1	0.37033633788965625	-114.18121041958025	0.9999999999999999	188.1756980840934	C20H22O4	[M + H]+	KETPSFSOGFKJJY	InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	Bis-Eugenol	COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.9000001	165225	COCONUT:(CNP0172758);KNApSAcK:(2592);Natural Products:(UNPD123382);PubChem:(165225);SuperNatural:(SN00155775);CHEBI:(4361);ZINC bio:(ZINC00197799);MeSH:(165225);KEGG:(C10550);PubMed	3187062	327.15959	671.8443749999999	7913_sirius_8405	8405
-2621	1	1	1	1	0.3703243894817661	-217.03518800524438	0.9999999999999999	52.242789587554896	C16H21NO6	[M + H]+	HKOKZLSLRGZVPG	InChI=1S/C16H21NO6/c1-20-13-8-11(9-14(21-2)16(13)22-3)12(18)10-15(19)17-4-6-23-7-5-17/h8-9H,4-7,10H2,1-3H3	2-(Morpholinocarbonyl)-3'',4'',5''-trimethoxy-acetophenone	COC1=CC(=CC(=C1OC)OC)C(=O)CC(=O)N2CCOCC2	0.800000012	32085	PubChem:(32085);PubChem class - safety and toxic	67108866	324.14461	344.91963134765626	2677_sirius_2756	2756
-2622	1	1	1	1	0.37021104124342674	-134.46996439445593	0.9999999999999999	86.77288903037092	C12H10O3	[M + H]+	YZBILXXOZFORFE	InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)	zlchem 1096	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)O	2.34148526	349181;3331103	NORMAN:(NS00027724);PubChem class - safety and toxic;PubChem:(349181 3331103);PubMed;ZINC bio:(ZINC00128920)	67379266	203.0705	630.5307421875	7058_sirius_7467	7467
-2623	1	1	1	1	0.37019088938924116	-57.67073007180887	0.9999999999999999	132.34868274586603	C17H32O4	[M - H2O + H]+	ARCRKLOZHGPFFJ	InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h5-6,16,18-19H,2-4,7-15H2,1H3	Monomyristolein	CCCCC=CCCCCCCCC(=O)OCC(CO)O	4.27037907	6453334;22247466;53657850;53301866;53480975;121225597;121225599	COCONUT:(CNP0027233);HMDB:(11562);PubChem:(6453334 22247466 53657850 53301866 53480975 121225597 121225599);SuperNatural:(SN00030474 SN00030473);YMDB Mine;ZINC bio:(ZINC32840885 ZINC32840887);PubChem class - bio and metabolites;MeSH:(6453334);PubMed	34379669582	283.22746	626.4102529907227	6975_sirius_7379	7379
-2624	1	1	1	1	0.37014272902400924	-115.49901473725538	0.9999999999999999	65.46994163845953	C24H30O9	[M - H2O + H]+	OSSWRYDRMYTQHI	InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO	2.0999999	23649711;102083969	COCONUT:(CNP0148560);Natural Products:(UNPD111292);PubChem:(23649711 102083969);SuperNatural:(SN00333572)	3178498	445.18636	513.910751953125	4763_sirius_4959	4959
-2625	1	1	1	1	0.3700286347127516	-63.48395218653259	0.9999999999999999	199.93683593077898	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.17019	701.6708050251007	8508_sirius_9070	9070
-2626	1	2	1	4	0.36982220689309997	-378.1258335189734	0.6763819095477387	45.91962644718058	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.23395	514.055	4766_sirius_4962	4962
-2627	1	1	1	1	0.3696355333985847	-225.58051603728404	0.9999999999999999	58.97835658920852	C26H41NO3	[M + H]+	BBRZZCYVWKZJJY	InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-octadecynamide	CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.9000001	3024586	PubChem class - safety and toxic;PubChem:(3024586);PubMed	67108930	416.31655	1034.691875	13065_sirius_14097	14097
-2628	1	1	1	1	0.3690581283095228	-120.95022008425	0.9999999999999999	43.82690069212092	C16H17NO4	[M + H]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	288.12356	594.3257617187501	6309_sirius_6653	6653
-2629	1	1	1	2	0.3690006345293852	-316.45671743597643	0.915075376884422	39.83329860141812	C28H36N2O9	[M + H]+	SLMISZLSXLAAKK	InChI=1S/C28H36N2O9/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28/h4-8,13-14,17,20-21,23-25,27-29,31-34H,1,9-12H2,2-3H3	methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate	CN1CCC2=C(C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)NC5=CC=CC=C25	1.10000002	10437390;21579183	COCONUT:(CNP0207090);KNApSAcK:(28215);Natural Products:(UNPD169119 UNPD182189 UNPD195298 UNPD127610);PubChem:(10437390 21579183);additional;MeSH:(10437390);Training Set;PubMed;KEGG Mine	8592605270	545.25039	212.42624999999998	943_sirius_969	969
-2630	1	1	1	1	0.36892370806414	-168.93734267289767	0.9994974874371858	24.22855199555505	C17H23NO5	[M + Na]+	CFWSXPAGLLKPMX	InChI=1S/C17H23NO5/c1-21-14-5-4-12(10-15(14)22-2)11-16(19)18-8-6-13(7-9-18)17(20)23-3/h4-5,10,13H,6-9,11H2,1-3H3	Ambcb6594919	COC1=C(C=C(C=C1)CC(=O)N2CCC(CC2)C(=O)OC)OC	1.60000002	884355	PubChem:(884355);PubMed;CHEBI:(121036)	98	344.14739	479.0229296875	4248_sirius_4400	4400
-2631	1	1	1	1	0.3689023736812201	-127.51557404807087	0.9999999999999999	98.0949338073672	C23H26O7	[M + H]+	FGPFMACOBGPDPV	InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3	[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.70000005	21722916;21722944;102056189	PubChem:(21722916 21722944 102056189);COCONUT:(CNP0080476)	2097154	415.17614	477.93499999999995	4238_sirius_4390	4390
-2632	1	1	1	1	0.3688940599323115	-53.98146616867111	0.9999999999999999	102.72035540065616	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.16008	627.208564453125	6954_sirius_7353	7353
-2633	1	1	1	1	0.3688852856046751	-152.4186749414156	0.9999999999999999	42.50621845726239	C32H44N2O4	[M + H]+	VNOOPTBSKLNJEH	InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3	[(1R,4S,5R,6R)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-pentyl-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	CCCCCC1C=CC(C(C1C(=O)N2CCCCC2)C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5	6.4000001	11752742	COCONUT:(CNP0253442);Natural Products:(UNPD194051);PubChem:(11752742);SuperNatural:(SN00392348)	3178498	521.33828	834.415	10351_sirius_11089	11089
-2634	1	1	1	1	0.3687312312243532	-400.5556346584453	0.9999999999999999	161.9641711226225	C25H37NO7	[M + H]+	XDPZRTZZFOLITE	InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)	N-(4-heptyloxyphenyl)(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0 .0<2,6>]dodec-7-yl)carboxamide	CCCCCCCOC1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C	4.4000001	3775481;16397485;99846091;97354058;97354059;97354060;97354061;100857349;124528244;124302272	COCONUT:(CNP0337216);PubChem:(3775481 16397485 99846091 97354058 97354059 97354060 97354061 100857349 124528244 124302272);SuperNatural:(SN00063970);ZINC bio:(ZINC02674101)	3153922	464.26524	630.3953125	7048_sirius_7456	7456
-2635	1	1	1	1	0.3687123330513641	-4.3439533202271265	0.9979899497487437	40.450633825866	C27H30O16	[M + Na]+	LKZDFKLGDGSGEO	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2	Panasenoside	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-0.899999976	5282155;5488766;9986191;13647412;10371538;22524567;25245637;44258739;44258802;90658606;124899888;124899889;124899890;124899891;135398083	HMDB:(37534);SuperNatural:(SN00238447 SN00315649 SN00157346 SN00161294 SN00261685 SN00276451);additional;MeSH:(5282155 5488766 44258802);Plantcyc:(CPD-15105 CPD-8067);PubMed;COCONUT:(CNP0176860 CNP0246678 CNP0416756);KNApSAcK:(5157);Natural Products:(UNPD82861 UNPD115530 UNPD124552 UNPD156615 UNPD46517 UNPD118324);PubChem:(5282155 5488766 9986191 13647412 10371538 22524567 25245637 44258739 44258802 90658606 124899888 124899889 124899890 124899891 135398083);CHEBI:(80528 139414 31743);PubChem class - bio and metabolites;KEGG:(C16490 C12634);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-8067 CPD-15105)	87738750	633.14366	284.3175	1798_sirius_1845	1845
-2636	1	3	1	4	0.36866520481514176	-348.6046373839982	0.7221105527638191	36.11288784364775	C34H38N2O10	[M + Na]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	657.24225	574.849755859375	5906_sirius_6207	6207
-2637	1	1	1	1	0.36862849322311914	-103.59626874585894	0.9999999999999999	63.74046811192503	C14H15NO2	[M + H]+	ZRSPPDNPJCRTRU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2	null	C1CCN(C(=O)C1)C(=O)C=CC2=CC=CC=C2	2.0	12158643;54562801	COCONUT:(CNP0145871);PubChem:(12158643 54562801);PubMed	2097218	230.11783	485.3068324279785	4338_sirius_4498	4498
-2638	1	1	1	1	0.36846238241347223	-321.84757354060076	0.9999999999999999	53.7858881720337	C28H37NO5	[M + H]+	RCKPMDAOJSMYQM	InChI=1S/C28H37NO5/c1-17-8-7-11-21-25(32)20(16-30)18(2)24-22(14-19-9-5-4-6-10-19)29-26(33)28(21,24)23(31)12-13-27(3,34)15-17/h4-7,9-13,17,21-25,30-32,34H,8,14-16H2,1-3H3,(H,29,33)	null	CC1CC=CC2C(C(=C(C3C2(C(C=CC(C1)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)CO)O	1.5	139585966	COCONUT:(CNP0225508);Natural Products:(UNPD130080);PubChem:(139585966);SuperNatural:(SN00359367)	3178498	468.27511	862.3824999999999	10737_sirius_11504	11504
-2639	1	1	1	1	0.3684408438007487	-157.56739149133645	0.0	28.27806799584563	C18H19NO3	[M + H]+	VTOOEPLHEDZMBL	InChI=1S/C18H19NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h2-5,9-10,16,20H,6-8,11H2,1H3	Cinnamolaurine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)O)OCO3	3.20000005	605463;22294346	COCONUT:(CNP0329611);KNApSAcK:(27202);Natural Products:(UNPD93791 UNPD97875);PubChem:(605463 22294346);SuperNatural:(SN00250362 SN00393972)	3178514	298.14451	186.6016865539551	738_sirius_758	758
-2640	1	1	2	2	0.36838295691254924	-214.541470500975	0.9999999999999999	123.04980359402448	C14H19NO8	[M - H2O + H]+	WIIDBJNWXCWLKF	InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2	Griffonin	C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O	-3.29999995	431252;5458588;6436829;6440471;10065132;16043519;46940375;72735122;91884811;101613227;124932699;124932700;124932701;124932702;132587050;138107454	COCONUT:(CNP0244005);KNApSAcK:(30677);Natural Products:(UNPD202560 UNPD12869 UNPD179551);PubChem:(431252 5458588 6436829 6440471 10065132 16043519 46940375 72735122 91884811 101613227 124932699 124932700 124932701 124932702 132587050 138107454);CHEBI:(81324);MeSH:(431252 5458588 6436829 10065132 91884811 101613227 138107454);KEGG:(C17771);Training Set;PubMed	2146678	312.10864	292.76125	1926_sirius_1976	1976
-2641	1	1	1	1	0.36815448385646454	-368.14634213072225	0.9999999999999999	36.17276394951101	C29H32N2O5	[M + H]+	HOWCVMDZVBGALS	InChI=1S/C29H32N2O5/c1-34-23-9-7-21(8-10-23)24(25-15-27-28(17-26(25)32)36-19-35-27)16-29(33)30-22-11-13-31(14-12-22)18-20-5-3-2-4-6-20/h2-10,15,17,22,24,32H,11-14,16,18-19H2,1H3,(H,30,33)	null	COC1=CC=C(C=C1)C(CC(=O)NC2CCN(CC2)CC3=CC=CC=C3)C4=CC5=C(C=C4O)OCO5	4.4000001	132351997	PubChem:(132351997);COCONUT:(CNP0283378)	2097154	489.23845	647.69	7433_sirius_7882	7882
-2642	1	1	1	1	0.3681178256886822	-116.27397396262273	0.9999999999999999	134.85870021787684	C16H21NO	[M + H]+	APSXSFZATMGGAT	InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)	Isobutylphendienamide	CC(C)CNC(=O)C=CC=CCC1=CC=CC=C1	3.9000001	175814;5281870	COCONUT:(CNP0260748);Natural Products:(UNPD13715);PubChem:(175814 5281870);SuperNatural:(SN00354952);CHEBI:(5990);ZINC bio:(ZINC01532063);KEGG:(C10944);PubChem class - safety and toxic;PubMed	70295906	244.16977	683.1336718750001	8171_sirius_8703	8703
-2643	1	1	3	3	0.3679948978075945	-15.737745877380734	0.9999999999999999	85.59847252626781	C22H26O8	[M - H2O + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	401.16044	337.3683203125	2578_sirius_2655	2655
-2644	1	1	1	1	0.36794423784504465	-66.57909687810786	0.0010050251256281408	54.78957340313823	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19963	712.29357421875	8736_sirius_9318	9318
-2645	1	1	1	1	0.36791445092729463	-126.96075668469268	0.9999999999999999	96.41166759493211	C28H40O3	[M + H]+	UEDRNSGNDIOZJT	InChI=1S/C28H40O3/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-25-20-26(28(30)31-6)18-19-27(25)29/h10,12,14,16,18-20,29H,7-9,11,13,15,17H2,1-6H3	methyl 4-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzoate	CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)OC)O)C)C)C)C	8.89999962	14721000;72738103	COCONUT:(CNP0120275);Natural Products:(UNPD211901 UNPD28246);PubChem:(14721000 72738103);SuperNatural:(SN00335964)	3178498	425.30577	1018.69775390625	12922_sirius_13938	13938
-2646	1	1	1	1	0.3677373262168555	-106.45382720921798	0.9999999999999999	143.55567709808946	C16H19NO3	[M + H]+	XZTCTKKANUDQCW	InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2	null	C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	2.70000005	12073743	COCONUT:(CNP0366352);HMDB:(38834);Natural Products:(UNPD112282);PubChem:(12073743);SuperNatural:(SN00143373);PubChem class - bio and metabolites	19955722	274.14411	452.107519947785	3922_sirius_4055	4055
-2647	1	1	1	6	0.36736634181790073	-208.10872076442408	0.6497487437185929	40.46173231338301	C20H21N5O4	[M + Na]+	XAOBTEPRCSVBDV	InChI=1S/C20H21N5O4/c1-12(26)22-16-7-3-14(4-8-16)11-18(20(29)25-21)24-19(28)15-5-9-17(10-6-15)23-13(2)27/h3-11H,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,25,29)	p-Acetamido-alpha-(p-acetamidobenzamido)cinnamic acid hydrazide	CC(=O)NC1=CC=C(C=C1)C=C(C(=O)NN)NC(=O)C2=CC=C(C=C2)NC(=O)C	0.800000012	206625;6507235;6444899	PubChem:(206625 6507235 6444899);PubChem class - safety and toxic	67108866	418.14885	491.33375	4414_sirius_4579	4579
-2648	1	1	1	1	0.3672878379032415	-174.45387601548026	0.0	54.548893794295566	C35H44O11	[M + Na]+	GKASNVUKCXAYNO	InChI=1S/C35H44O11/c1-10-17(2)30(40)44-29-27(43-19(4)37)28-32(7)22(31(5,6)46-26(39)15-24(32)42-18(3)36)14-23(38)34(28,9)35-25(45-35)13-21(33(29,35)8)20-11-12-41-16-20/h10-12,16,21-22,24-25,27-29H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C2C3(C(CC(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)C(OC(=O)CC3OC(=O)C)(C)C)C)OC(=O)C	3.5	46910204;101525420	COCONUT:(CNP0226170);Natural Products:(UNPD107623);PubChem:(46910204 101525420);SuperNatural:(SN00275836)	3178498	663.27923	966.3596875	12289_sirius_13205	13205
-2649	1	1	1	1	0.3672600923976042	-115.03260722643624	0.9999999999999999	69.01201534669696	C13H14O2	[M + H]+	OUVJWFRUESFCCY	InChI=1S/C13H14O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-9,14H,1-2H3	Naproxen Impurity K	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)O	2.86221886	575523;7009435;7090870	PubChem class - safety and toxic;PubChem:(575523 7009435 7090870);PubMed	67108930	203.10699	609.175	6599_sirius_6967	6967
-2650	1	1	1	1	0.36723998047591194	-77.79036826634135	0.9999999999999999	50.62598182638238	C20H22O4	[M + H]+	KETPSFSOGFKJJY	InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	Bis-Eugenol	COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.9000001	165225	COCONUT:(CNP0172758);KNApSAcK:(2592);Natural Products:(UNPD123382);PubChem:(165225);SuperNatural:(SN00155775);CHEBI:(4361);ZINC bio:(ZINC00197799);MeSH:(165225);KEGG:(C10550);PubMed	3187062	327.15967	580.3362500000001	6040_sirius_6365	6365
-2651	1	1	1	4	0.3672395257959773	-50.13093371802466	0.8763819095477386	41.818082339927905	C38H40O18	[M + H]+	WZAXZHIVHPRTIU	InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3	6''''-Feruloylspinosin	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O	0.699999988	11972349;21550822;21597353;73157747;131752193;131859270;134692428;138107932	COCONUT:(CNP0091878 CNP0257222);HMDB:(37464);KNApSAcK:(6335);Natural Products:(UNPD124612 UNPD228740 UNPD111865);PubChem:(11972349 21550822 21597353 73157747 131752193 131859270 134692428 138107932);SuperNatural:(SN00267323 SN00177464 SN00254632);PubChem class - bio and metabolites;KEGG:(C17836)	19955994	785.22973	405.56138366699224	3390_sirius_3501	3501
-2652	1	1	1	1	0.3671971267153149	-314.6608563261877	0.9999999999999999	24.43741360598718	C33H40N2O9	[M + Na]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	631.26321	550.16359375	5458_sirius_5713	5713
-2653	1	1	1	1	0.36718899290647034	-53.853512281227836	0.9999999999999999	177.42542859469648	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.42038	912.9545210626226	11418_sirius_12238	12238
-2654	1	9	1	4	0.36713577872565495	-347.0658553376235	0.01105527638190955	38.56809608699027	C35H45NO9	[M + H]+	LPYOTLGAPDTHHE	InChI=1S/C35H45NO9/c1-33-15-13-23(37)18-22(33)9-10-24-25-14-16-35(43,34(25,2)19-27(38)31(24)33)28(39)20-45-30(41)12-11-29(40)36-26(32(42)44-3)17-21-7-5-4-6-8-21/h4-8,18,24-27,31,38,43H,9-17,19-20H2,1-3H3,(H,36,40)	[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)NC(CC5=CC=CC=C5)C(=O)OC)O)C)O	3.88451529	3753292;16402906;44663317;95372138;95372139;99570812;99570813;124901326;124901327;124901328;124901329	COCONUT:(CNP0118575);PubChem:(3753292 16402906 44663317 95372138 95372139 99570812 99570813 124901326 124901327 124901328 124901329);SuperNatural:(SN00108997 SN00108998);ZINC bio:(ZINC70697201 ZINC70697206)	3153922	624.31623	1022.2525	12955_sirius_13973	13973
-2655	1	1	1	1	0.36700553762933147	-143.94981275827533	0.9999999999999999	46.04898270940035	C13H13NO2	[M + H]+	NFZJMRAKWPGACP	InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2	AmbscPOD_75/0401	C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2	1.89954567	763253;763255	COCONUT:(CNP0277712);Natural Products:(UNPD16260);PubChem:(763253 763255);PubMed	2129986	216.10222	522.5975000000001	4913_sirius_5119	5119
-2656	1	1	1	1	0.3669490611786667	-248.22744125640355	0.0	26.503259755732646	C20H17N5O2	[M + H]+	MDPOIDZODHXWHQ	InChI=1S/C20H17N5O2/c1-13-10-18-19(11-17(13)22-20(26)14-4-3-9-21-12-14)24-25(23-18)15-5-7-16(27-2)8-6-15/h3-12H,1-2H3,(H,22,26)	Oprea1_167755	CC1=CC2=NN(N=C2C=C1NC(=O)C3=CN=CC=C3)C4=CC=C(C=C4)OC	3.4000001	648452	PubChem:(648452);PubMed;CHEBI:(120425)	98	360.14413	531.6925000000001	5110_sirius_5330	5330
-2657	1	1	1	1	0.3669128693629504	-294.8948671842591	0.004020100502512564	21.823575561978316	C28H28N2O4	[M + H]+	UOQLRECAWDQRGF	InChI=1S/C28H28N2O4/c1-6-33-26-16-21(20-7-13-24(32-5)14-8-20)15-25(27-17(2)34-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)	Oprea1_215646	CCOC1=CC(=CC(=NC2=CC=C(C=C2)NC(=O)C)C3=C(OC(=C13)C)C)C4=CC=C(C=C4)OC	4.80000019	1797749	COCONUT:(CNP0365073);PubChem:(1797749);SuperNatural:(SN00086237);ZINC bio:(ZINC12658096)	3153922	457.21306	631.444375	7082_sirius_7492	7492
-2658	1	1	1	1	0.3668677401554239	-48.323267766934556	0.9999999999999999	19.32852787380125	C16H30O8	[M + Na]+	WYKQKFALGCLZSL	InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3	null	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O	-1.0	101843664	COCONUT:(CNP0105636);KNApSAcK:(31265);Natural Products:(UNPD44203);PubChem:(101843664);SuperNatural:(SN00300983)	3178514	373.18384	178.88217543423173	701_sirius_721	721
-2659	1	1	1	1	0.3668081803067606	-60.581647477858965	0.9999999999999999	134.29519132023702	C20H20O4	[M + H]+	JETDBUNSPWMQCY	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3	null	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4	4.5999999	51136385;52316242;52316243;52316244;52316245	COCONUT:(CNP0188379);Natural Products:(UNPD119832);PubChem:(51136385 52316242 52316243 52316244 52316245);SuperNatural:(SN00039103 SN00039105 SN00039104 SN00039102);ZINC bio:(ZINC49181121 ZINC49181124 ZINC49181127 ZINC49181130);Training Set	3203074	325.14392	609.1412499999999	6595_sirius_6963	6963
-2660	1	1	1	1	0.366767069047649	-148.93781346980353	0.9999999999999999	26.17087950699191	C14H14N2O5	[M + K]+	OVEAWSPZRGBTSS	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)	N2-Malonyl-D-tryptophan	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O	0.689226747	440003;5199636;15160194;25201975	COCONUT:(CNP0292306);HMDB:(39500);KNApSAcK:(118);Natural Products:(UNPD85604);PubChem:(440003 5199636 15160194 25201975);CHEBI:(15874 142268 57549);ZINC bio:(ZINC14824069);PubChem class - bio and metabolites;KEGG:(C03414);Training Set;Biocyc:(HYDROXY-ETC-METHYLPYRIMIDINIUM CPD-19641 N2-MALONYL-D-TRYPTOPHAN)	18934074	329.05399	323.01374999999996	2377_sirius_2446	2446
-2661	1	1	1	1	0.3666186279068986	-181.97383769882455	0.9999999999999999	38.355070153933156	C17H21NO4	[M + Na]+	HDYDVFOKRUEKRB	InChI=1S/C17H21NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3	Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate	CCOC(=O)C=C1CCN(CC1)C(=O)OCC2=CC=CC=C2	2.29999995	12954053	PubChem:(12954053);PubChem class - safety and toxic	67108866	326.13673	526.8012719726562	4965_sirius_5175	5175
-2662	1	1	1	1	0.3665271680864674	-37.15516046349157	0.9979899497487438	26.414311751542837	C22H32O13	[M + Na]+	NUPDNAYTDRTFOD	InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3	null	COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.39999998	15714546;102416561	COCONUT:(CNP0183900);Natural Products:(UNPD119123);PubChem:(15714546 102416561);SuperNatural:(SN00287999)	3178498	527.17384	290.69124999999997	1895_sirius_1944	1944
-2663	1	1	1	1	0.36651674748797564	-92.14633933582387	0.9999999999999999	50.208950056899454	C18H22O3	[M + H]+	ABGPMGWGIYXPHN	InChI=1S/C18H22O3/c1-13-17(20-3)11-15(12-18(13)21-4)6-5-14-7-9-16(19-2)10-8-14/h7-12H,5-6H2,1-4H3	null	CC1=C(C=C(C=C1OC)CCC2=CC=C(C=C2)OC)OC	4.4000001	25112392	COCONUT:(CNP0157419);PubChem:(25112392);SuperNatural:(SN00163057)	3145730	287.16467	647.7765625	7435_sirius_7884	7884
-2664	1	1	1	1	0.366414354204131	-130.10890408190707	0.9999999999999999	77.29847436212931	C14H14O3	[M + H]+	XEAQIWGXBXCYFX	InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3	D-Kawain	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	2.5	10376;442527;5281565;5369129;6604256;16048558;45934481;91017227;92471992	HMDB:(34212);SuperNatural:(SN00002524 SN00000087 SN00021138 SN00020526);ZINC bio:(ZINC00001102 ZINC01703459 ZINC13704159 ZINC14953674);additional;MeSH:(10376 5281565 5369129 16048558 45934481);PubMed;NORMAN:(NS00006920);COCONUT:(CNP0235936);KNApSAcK:(3000);Natural Products:(UNPD1319 UNPD86173);PubChem:(10376 442527 5281565 5369129 6604256 16048558 45934481 91017227 92471992);CHEBI:(92164 6117 91863);PubChem class - bio and metabolites;KEGG:(C09947);PubChem class - safety and toxic;Training Set	87875966	231.10171	690.409609375	8289_sirius_8834	8834
-2665	1	1	1	1	0.36637705278214866	-156.8215911323612	0.9999999999999999	44.208741787561586	C20H23NO5	[M + Na]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	380.14745	589.395625	6249_sirius_6588	6588
-2666	1	1	1	1	0.36628596156678983	-207.1973705703731	0.9999999999999999	101.98080945531261	C13H19NO2	[M + H]+	DNSFMKGQWLZMOJ	InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)	ACMC-20lues	CC1=C(C(=CC=C1)C)OCC(C)NC(=O)C	2.54442215	567741;11229767;14928496	NORMAN:(NS00014445);Training Set;PubChem:(567741 11229767 14928496);additional	802818	222.14941	518.96875	4839_sirius_5042	5042
-2667	1	2	1	1	0.36621196352250424	-39.14146385520585	0.9999999999999999	76.22482618960402	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26033	329.71381591796876	2471_sirius_2544	2544
-2668	1	1	1	1	0.36621126910374924	-51.06392170634724	0.9999999999999999	154.83705420929215	C20H35NO2	[M + H]+	HBJXRRXWHSHZPU	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)	Alpha-LEA	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	5.0	5283449;13912689;44373565;53394360;137699648	NORMAN:(NS00016761);COCONUT:(CNP0324768);HMDB:(13624);PubChem:(5283449 13912689 44373565 53394360 137699648);CHEBI:(89605);additional;PubChem class - bio and metabolites;MeSH:(5283449);Training Set;PubMed	19677294	322.27442	758.1255078125	9465_sirius_10124	10124
-2669	1	1	1	1	0.3660162015652773	-44.60162156654297	0.9999999999999999	97.67800974812127	C19H32O8	[M - H2O + H]+	CZYPGTRKJFYXLT	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.800000012	14135399;44130401;100933902;118856009;133556364	COCONUT:(CNP0201386);KNApSAcK:(30507);Natural Products:(UNPD189624 UNPD26238 UNPD69579);PubChem:(14135399 44130401 100933902 118856009 133556364);SuperNatural:(SN00325027 SN00388957 SN00029269 SN00161129);ZINC bio:(ZINC31161972);additional;Training Set;PubMed	3727442	371.20687	265.64	1525_sirius_1564	1564
-2670	1	1	1	1	0.36596274612938506	-59.404131782661764	0.9999999999999999	59.82971599421607	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04995	541.6266015625	5306_sirius_5544	5544
-2671	1	1	2	2	0.36582328319457863	-125.28986366194563	0.9999999999999999	32.03365836896288	C15H19NO3	[M + H]+	DJXZMJWCDITTEO	InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2	Safrole II	C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3	2.20000005	147354;7367494	COCONUT:(CNP0079560);PubChem:(147354 7367494);PubMed;CHEBI:(123280)	2097250	262.1439	431.5915625	3620_sirius_3737	3737
-2672	1	1	1	1	0.36566886921493846	-144.25717207774682	0.9999999999999999	51.493549137547305	C17H25NO	[M + Na]+	SXITXMRODXGDBI	InChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2,(H,18,19)	Undecylenanilide	C=CCCCCCCCCC(=O)NC1=CC=CC=C1	5.19350243	207164	PubChem:(207164);PubChem class - safety and toxic	67108866	282.18346	772.7025000000001	9645_sirius_10314	10314
-2673	1	1	1	1	0.36565289166994497	-167.55712753750095	0.9999999999999999	54.3544210932063	C20H26N2O4	[M + H]+	AFOSAWIRQANDEO	InChI=1S/C20H26N2O4/c1-6-22(7-2)16-10-8-15(9-11-16)21-20(23)14-12-17(24-3)19(26-5)18(13-14)25-4/h8-13H,6-7H2,1-5H3,(H,21,23)	Oprea1_601682	CCN(CC)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	202416	PubChem:(202416);PubChem class - safety and toxic	67108866	359.19719	537.50875	5227_sirius_5455	5455
-2674	1	1	1	1	0.3655523634552722	-146.719778460765	0.9999999999999999	61.42493896852427	C15H19NO2	[M + H]+	ASYJSBPNAIDUHX	InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3	1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol	COC1=CC=C(C=C1)C(C#N)C2(CCCCC2)O	3.0999999	9899621;29921588;29921590;45038742;59838682	PubChem:(9899621 29921588 29921590 45038742 59838682);PubChem class - safety and toxic	67108866	246.14916	600.2178906250001	6393_sirius_6740	6740
-2675	1	3	1	1	0.3654750730072469	-198.28892184546882	0.009547738693467337	98.58927048822619	C37H46O16	[M + H3N + H]+	WMRGZRXKBZGTEN	InChI=1S/C37H46O16/c1-46-24-12-19(7-8-23(24)41)30(42)28(15-39)51-36-26(48-3)13-20(14-27(36)49-4)34-22(17-50-37-33(45)32(44)31(43)29(16-40)52-37)21-10-18(6-5-9-38)11-25(47-2)35(21)53-34/h5-8,10-14,22,28-34,37-45H,9,15-17H2,1-4H3	null	COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)C=CCO	0.5	102316554;102316555;102316557;102316558	COCONUT:(CNP0324472);KNApSAcK:(44071);Natural Products:(UNPD87261);PubChem:(102316554 102316555 102316557 102316558);SuperNatural:(SN00261637)	3178514	764.3128	356.105	2831_sirius_2915	2915
-2676	1	1	1	1	0.365448539277971	-108.76748364796126	0.9999999999999999	56.81071254331432	C24H22O12	[M + H]+	MTXMHWSVSZKYBT	InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)	Malonyldaidzin	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O	0.400000006	9913968;14500869;25244941;90657625;122662879;122663064	HMDB:(41263);SuperNatural:(SN00163794 SN00237716);ZINC bio:(ZINC15060719 ZINC65739583 ZINC65739588 ZINC65739590 ZINC65739591);additional;MeSH:(9913968);Plantcyc:(CPD-3425);PubMed;COCONUT:(CNP0070127 CNP0092181 CNP0199670);KNApSAcK:(19384);Natural Products:(UNPD127163);PubChem:(9913968 14500869 25244941 90657625 122662879 122663064);CHEBI:(80371);PubChem class - bio and metabolites;KEGG:(C16191);Training Set;Biocyc:(CPD-3425)	20638078	503.11897	365.05	2941_sirius_3026	3026
-2677	1	1	1	1	0.3653271149724901	-78.50255826090061	0.9869346733668344	81.30576071209985	C18H19NO3	[M + H]+	QZGHIQMJUDEEIB	InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3	(-)-Apoglaziovine	CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)O)OC	3.01728964	422679;442167;12306902	COCONUT:(CNP0281869);KNApSAcK:(1808);Natural Products:(UNPD148207 UNPD146479);PubChem:(422679 442167 12306902);SuperNatural:(SN00246470 SN00230232);CHEBI:(77);KEGG:(C09340)	3178802	298.14459	194.03625	779_sirius_799	799
-2678	1	1	3	3	0.36529610210615415	-116.67463766385633	0.9999999999999999	77.82561946938353	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13293	709.78630859375	8660_sirius_9236	9236
-2679	1	1	1	2	0.36517592419791567	-290.35059313204397	0.8909547738693468	41.477435278471035	C34H32N4O3	[M + H]+	LMJGMRBAYRQRCS	InChI=1S/C34H32N4O3/c39-32(35-20-19-22-11-3-1-4-12-22)25-16-8-10-18-28(25)38-33(40)29-21-26-24-15-7-9-17-27(24)36-30(26)31(37(29)34(38)41)23-13-5-2-6-14-23/h2,5-11,13-18,29,31,36H,1,3-4,12,19-21H2,(H,35,39)	null	C1CCC(=CC1)CCNC(=O)C2=CC=CC=C2N3C(=O)C4CC5=C(C(N4C3=O)C6=CC=CC=C6)NC7=CC=CC=C57	5.5999999	16405680;95373830;95373831	COCONUT:(CNP0405910);PubChem:(16405680 95373830 95373831);ZINC bio:(ZINC70705351 ZINC70705352)	2105346	545.25589	557.625	5598_sirius_5870	5870
-2680	1	1	3	3	0.36517117700111473	-81.58006488163264	0.9999999999999999	78.99944605537945	C13H10N2O2	[M + H]+	MFEZJNMQTQMDRQ	InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)	1-Mbcca	CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2	2.5999999	5406157;6943513	COCONUT:(CNP0393277);KNApSAcK:(43569);Natural Products:(UNPD177141);PubChem:(5406157 6943513);ZINC bio:(ZINC00281775 ZINC19204246);additional;MeSH:(5406157);Training Set;PubMed	2678870	227.08183	323.21000000000004	2381_sirius_2451	2451
-2681	1	1	1	1	0.365098426318723	-4.590193427979569	0.9999999999999999	149.400731942322	C24H43NO	[M + H]+	GQCWFFNZERNJJC	InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)	null	CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C	8.89999962	10338645;85114799;91697634	COCONUT:(CNP0186388);HMDB:(32032);Natural Products:(UNPD117895);PubChem:(10338645 85114799 91697634);SuperNatural:(SN00252562);PubChem class - bio and metabolites;Training Set;PubMed	19972170	362.3423	1024.2690489526826	12982_sirius_14003	14003
-2682	1	1	1	1	0.3650806438001529	-29.631117920027165	0.9994974874371859	50.88815413513696	C17H22O10	[M + H3N + H]+	KKLWTTVTWMTNBP	InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)	1-Sinapoyl-D-glucose	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC(=O)O	-0.417292595	439847;4477332;6121909;5280550;25102044;25244357;57002673;69969436;69969437;69970473;69278899;101354884;137918197	COCONUT:(CNP0137124);KNApSAcK:(11172);Natural Products:(UNPD211976 UNPD219265 UNPD5106 UNPD195131);PubChem:(439847 4477332 6121909 5280550 25102044 25244357 57002673 69969436 69969437 69970473 69278899 101354884 137918197);SuperNatural:(SN00269242 SN00272776);CHEBI:(141763);KEGG:(C02919);PubMed;Biocyc:(1-SINAPOYL-D-GLUCOSE)	3180914	404.15589	258.05125	1411_sirius_1448	1448
-2683	1	1	1	1	0.36506769679746054	-51.968364898044904	0.9999999999999999	80.8732951031791	C17H19NO3	[M + H]+	IIOUIJTYVIHHEI	InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3	(1S)-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)O	2.70000005	10589195;11426154;101918790	COCONUT:(CNP0292286);KNApSAcK:(49554);Natural Products:(UNPD66036);PubChem:(10589195 11426154 101918790);KEGG Mine	8592064530	286.14416	232.7153125	1142_sirius_1173	1173
-2684	1	1	1	1	0.3649924599268628	-25.977215551186998	0.9999999999999999	161.03528172014953	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20696	569.54802734375	5802_sirius_6095	6095
-2685	1	1	1	1	0.36495323262491913	-98.94223474515	0.9999999999999999	124.58236628707063	C14H17NO7	[M + H]+	NVLTYOJHPBMILU	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2	Dhurrin	C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O	-0.899999976	107721;161355;4475719;5318256;12312945;22524280;133612500	HMDB:(30704 60471);ZINC bio:(ZINC04095731 ZINC04096638);MeSH:(107721 161355);Plantcyc:(CPD-1042 CPD-1103);PubMed;NORMAN:(NS00031982);COCONUT:(CNP0276082);KNApSAcK:(1442);Natural Products:(UNPD83035 UNPD110857 UNPD160563);PubChem:(107721 161355 4475719 5318256 12312945 22524280 133612500);CHEBI:(16267 27826);PubChem class - bio and metabolites;KEGG:(C01855 C05143);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1042 CPD-1103)	86436222	312.10822	75.46074492629705	447_sirius_457	457
-2686	1	1	3	3	0.36482406373562665	-9.174969991600193	0.9999999999999999	80.12572176452214	C16H32O2	[M - H2O + H]+	IPCSVZSSVZVIGE	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Cetylate	CCCCCCCCCCCCCCCC(=O)O	6.15541124	985;504166;134554;164729;450627;450628;450634;450635;450636;450637;10778486;12049258;9838881;9881577;10858230;12358531;12358526;12358527;12358530;12358535;12358538;12358542;12358543;10967602;11065086;11288470;11379987;16105970;16105992;16212358;16213305;16213444;16213579;16217538;25240031;25240194;25240456;25240480;25240600;25241142;71308814;71308850;71309044;71309163;71309333;71309479;71309787;71479987;88243506;88461477;90779191;90472217;90475915;90475916;90476706;90477412;101029267;101029268;101029269;101927485;102601031;102602327;117064388;119080625;124202735;129633600;129775731;131701154;131869323;131869416;135369651	HMDB:(220);PubChem class - food;SuperNatural:(SN00013898 SN00357878);Maconda:(CON00055);ZINC bio:(ZINC06072466);additional;HSDB:(57-10-3);MeSH:(985);Plantcyc:(ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT PALMITATE);PubMed;NORMAN:(NS00008548);COCONUT:(CNP0086428 CNP0420987);KNApSAcK:(1233);Natural Products:(UNPD142046 UNPD159485);PubChem:(985 504166 134554 164729 450627 450628 450634 450635 450636 450637 10778486 12049258 9838881 9881577 10858230 12358531 12358526 12358527 12358530 12358535 12358538 12358542 12358543 10967602 11065086 11288470 11379987 16105970 16105992 16212358 16213305 16213444 16213579 16217538 25240031 25240194 25240456 25240480 25240600 25241142 71308814 71308850 71309044 71309163 71309333 71309479 71309787 71479987 88243506 88461477 90779191 90472217 90475915 90475916 90476706 90477412 101029267 101029268 101029269 101927485 102601031 102602327 117064388 119080625 124202735 129633600 129775731 131701154 131869323 131869416 135369651);CHEBI:(7896 15756);PubChem class - bio and metabolites;KEGG:(C00249);PubChem class - safety and toxic;YMDB:(69);PubChem class - drug;Biocyc:(PALMITATE SMA-0000611)	255831934	239.23727	663.0775	7645_sirius_8104	8104
-2687	1	1	1	1	0.3647058622826795	-57.806542636554646	0.9999999999999999	39.67033427423895	C19H23NO3	[M + H]+	ZBKFZIUKXTWQTP	InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3	Armepavine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC	3.4000001	98348;680292;442169;6920653;6920654	COCONUT:(CNP0171801 CNP0222030);KNApSAcK:(1810);Natural Products:(UNPD106458 UNPD75919);PubChem:(98348 680292 442169 6920653 6920654);SuperNatural:(SN00042753 SN00155730);CHEBI:(2826);ZINC bio:(ZINC00044851 ZINC00044853);MeSH:(442169);KEGG:(C09342);PubMed	3187062	314.17553	221.1082110309601	1034_sirius_1063	1063
-2688	1	1	1	1	0.36458181635319914	-388.94389622194853	0.8211055276381911	29.66283318754943	C36H34N2O8	[M + H]+	VNHMZLWCKKBUPX	InChI=1S/C36H34N2O8/c1-37-13-12-22-17-31(42-3)33-34(46-30-19-25-21(16-29(30)45-33)11-14-38(2)35(25)40)32(22)26(37)15-20-5-8-24(9-6-20)44-28-18-23(36(41)43-4)7-10-27(28)39/h5-10,16-19,26,39H,11-15H2,1-4H3	null	CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C(=O)OC)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC	6.34622908	""	COCONUT:(CNP0103512);Natural Products:(UNPD49180);SuperNatural:(SN00257477)	3178496	623.23967	527.4390625	4993_sirius_5203	5203
-2689	1	1	1	1	0.3644967014314858	-179.86264693611756	0.9999999999999999	79.11484659824411	C20H29NO11	[M + H]+	FFFJTYFSJLXDJC	InChI=1S/C20H29NO11/c1-8-13(24)18(32-19-16(27)15(26)14(25)11(7-22)31-19)17(28)20(29-8)30-10-4-2-9(3-5-10)6-12(21)23/h2-5,8,11,13-20,22,24-28H,6-7H2,1H3,(H2,21,23)	null	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC(=O)N)O)OC3C(C(C(C(O3)CO)O)O)O)O	-2.04608107	101794624	MeSH:(101794624);PubChem:(101794624);PubMed	70	460.18253	447.14250000000004	3861_sirius_3986	3986
-2690	1	1	1	1	0.3644728457031915	-349.74314800252034	0.9999999999999999	25.245166070858517	C30H34N2O8	[M + Na]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	573.22147	597.2354528808594	6341_sirius_6685	6685
-2691	1	1	3	3	0.364413994807745	-46.75977612901889	0.9999999999999999	193.8172801067848	C13H20O3	[M - H2O + H]+	KPQMCAKZRXOZLB	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3	Vomifoliol	CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C	0.5	439566;440244;5280462;5280654;5460369;10537120;12444927;11229837;11816951;71587541;71587542;76959092;101406421;101482402;101482403;131616066;137705650	PubChem class - food;SuperNatural:(SN00006884 SN00006885 SN00006886 SN00006863);ZINC bio:(ZINC04095719 ZINC04096338 ZINC04096339 ZINC04096340);MeSH:(440244 5280462 5280654 11816951 137705650);PubMed;COCONUT:(CNP0229898);KNApSAcK:(29834);Natural Products:(UNPD37747 UNPD222030 UNPD95592 UNPD128787 UNPD225670 UNPD212079);PubChem:(439566 440244 5280462 5280654 5460369 10537120 12444927 11229837 11816951 71587541 71587542 76959092 101406421 101482402 101482403 131616066 137705650);YMDB Mine;CHEBI:(49164 49162 49156 49160 49158 49161 28258);KEGG:(C04166 C01760);Training Set;Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONOL)	34497161590	207.13841	257.9820703125	1414_sirius_1451	1451
-2692	1	1	1	1	0.36437754573855935	-145.48806669712306	0.9999999999999999	48.338355786938166	C16H19NO5	[M + H]+	LIXMSOANBQIHKN	InChI=1S/C16H19NO5/c1-4-7-22-15-13(19-2)10-12(11-14(15)20-3)16(18)17-5-8-21-9-6-17/h1,10-11H,5-9H2,2-3H3	N-(4-Propynyloxy-3,5-dimethoxybenzoyl)morpholine	COC1=CC(=CC(=C1OCC#C)OC)C(=O)N2CCOCC2	1.0	116324	PubChem:(116324);PubChem class - safety and toxic	67108866	306.13417	494.15097908973695	4463_sirius_4632	4632
-2693	1	1	1	1	0.3643324751854972	-276.76333974595934	0.9909547738693469	46.726357924249555	C25H29NO6	[M + H]+	ZEDKADHDPNMBPM	InChI=1S/C25H29NO6/c1-15-17-12-16-7-10-25(8-3-2-4-9-25)32-20(16)14-21(17)31-24(30)18(15)13-22(27)26-11-5-6-19(26)23(28)29/h12,14,19H,2-11,13H2,1H3,(H,28,29)	(2S)-1-[2-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1''-cyclohexane]-7-yl)acetyl]pyrrolidine-2-carboxylic acid	CC1=C(C(=O)OC2=C1C=C3CCC4(CCCCC4)OC3=C2)CC(=O)N5CCCC5C(=O)O	3.29999995	16407548	COCONUT:(CNP0130018 CNP0338590);PubChem:(16407548);SuperNatural:(SN00081930);ZINC bio:(ZINC08879085)	3153922	440.20735	561.63375	5679_sirius_5956	5956
-2694	1	1	1	1	0.3643210926622835	-111.1881176218027	0.9999999999999999	63.95576637172354	C25H24O14	[M + H]+	PLQBKZOSLQNLOX	InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)	Luteolin 3''-methyl ether 7-malonylglucoside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O	0.600000024	44258201;74977711;131752190	COCONUT:(CNP0292649);HMDB:(37455);Natural Products:(UNPD77186);PubChem:(44258201 74977711 131752190);SuperNatural:(SN00230932);PubChem class - bio and metabolites;KEGG Mine	8609890314	549.12463	333.21500000000003	2528_sirius_2605	2605
-2695	1	1	1	1	0.3642778306236382	-126.92237232219621	0.9999999999999999	48.315236650964536	C13H14N2O6	[M + H]+	OGWNIHKOAPJTKW	InChI=1S/C13H14N2O6/c16-10(15-9(13(20)21)6-11(17)18)7-14-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)	null	C1=CC=C(C=C1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O	-0.300000012	14626421;14626423;45490425	COCONUT:(CNP0044172);PubChem:(14626421 14626423 45490425);SuperNatural:(SN00075132);ZINC bio:(ZINC05681347 ZINC13541485)	3153922	295.09322	281.105	1741_sirius_1786	1786
-2696	1	1	1	1	0.36420228542329175	-103.47791050765298	0.9999999999999999	95.16944848485224	C25H32O8	[M + H3N + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	478.24452	655.742470703125	7553_sirius_8007	8007
-2697	1	1	1	1	0.36403250791510405	-322.005086093836	0.9999999999999999	41.77217092278072	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28058	826.20875	10262_sirius_10995	10995
-2698	1	1	1	1	0.36387517560321936	-264.5741181205236	0.9999999999999999	112.52298926868879	C26H39NO	[M + H]+	BFMJDTYVYKLZHE	InChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h5,15,17,20-24,27H,6-14H2,1-4H3	null	CC1=CCC(N1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	6.11955214	""	COCONUT:(CNP0213329);Natural Products:(UNPD188281);SuperNatural:(SN00366714)	3178496	382.31121	973.51	12382_sirius_13312	13312
-2699	1	1	1	1	0.36377901663632106	-112.40262965880993	0.9999999999999999	116.33130883681115	C20H41NO5	[M + H]+	JIMOHLIIDCNPSU	InChI=1S/C20H41NO5/c1-16(21-17(2)23)20(26)15-19(25)13-9-6-8-12-18(24)11-7-4-3-5-10-14-22/h16,18-20,22,24-26H,3-15H2,1-2H3,(H,21,23)	null	CC(C(CC(CCCCCC(CCCCCCCO)O)O)O)NC(=O)C	2.29999995	122206412	PubChem:(122206412);COCONUT:(CNP0355855)	2097154	376.30598	283.41499999999996	1783_sirius_1829	1829
-2700	1	1	1	2	0.3634869114132305	-371.88708880366954	0.8939698492462311	24.764998885078416	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24417	556.7449999999999	5591_sirius_5863	5863
-2701	1	1	1	1	0.3633013855429123	-26.11361726309987	0.9999999999999999	15.860634154885176	C14H18O8	[M + Na]+	YHJWCNZGHBFVTB	InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)	null	C1=CC(=CC=C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.724923313	14352568;102048590;129848340;134833707;134834020	COCONUT:(CNP0326303);Natural Products:(UNPD89275);Training Set;PubChem:(14352568 102048590 129848340 134833707 134834020);SuperNatural:(SN00246273)	3194882	337.08999	282.7286328125	1773_sirius_1819	1819
-2702	1	1	1	3	0.36327796326410716	-480.3363515664687	0.9567839195979901	97.95832201920898	C43H54O13	[M + H]+	KHWHODOWEXOYIJ	InChI=1S/C43H54O13/c1-8-9-10-11-18-23-33(47)53-32-24-26(2)43-37(51-28(4)45)34(41(6,7)56-43)35(54-39(48)30-19-14-12-15-20-30)38(52-29(5)46)42(43,25-50-27(3)44)36(32)55-40(49)31-21-16-13-17-22-31/h12-17,19-22,26,32,34-38H,8-11,18,23-25H2,1-7H3	null	CCCCCCCC(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C4=CC=CC=C4)COC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)C	7.4000001	60208831;133562279	COCONUT:(CNP0105334);Natural Products:(UNPD147733);PubChem:(60208831 133562279);SuperNatural:(SN00394614);additional;Training Set	3719170	779.36438	511.82	4700_sirius_4891	4891
-2703	1	1	1	1	0.36323329995304243	-9.404301952984834	0.9999999999999999	135.47676487333607	C23H43O7P	[M + H]+	RRBISTZDGPMZFF	InChI=1S/C23H43O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-20-22(24)21-30-31(26,27)29-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3,(H,26,27)	null	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)O	5.4000001	129602183;129602184;132331235	COCONUT:(CNP0086876);Training Set;PubChem:(129602183 129602184 132331235)	2113538	463.2826	869.7105535888672	10822_sirius_11593	11593
-2704	1	1	3	3	0.363144143404209	-52.83003748530693	0.9999999999999999	182.51565847548267	C23H30O7	[M - H4O2 + H]+	BOOJOCPSPIGHAM	InChI=1S/C23H30O7/c1-25-18-7-6-14(9-19(18)26-2)8-16-13-30-22(17(16)12-24)15-10-20(27-3)23(29-5)21(11-15)28-4/h6-7,9-11,16-17,22,24H,8,12-13H2,1-5H3	null	COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)OC	3.0	14655032	COCONUT:(CNP0107562);Natural Products:(UNPD1155 UNPD161466);PubChem:(14655032);SuperNatural:(SN00389896 SN00236176)	3178498	383.18579	635.2241992187501	7177_sirius_7599	7599
-2705	1	1	1	1	0.36295182867299536	-64.52458838221155	0.9999999999999999	191.27800477819795	C20H26O2	[M + H]+	PLILDISEFZJECC	InChI=1S/C20H26O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14H,11,13H2,1-5H3	4-Oxoretinal	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=O)C)C	4.80000019	135007;6151363;6439706;11011973;23250034;138988021	COCONUT:(CNP0344141);PubChem:(135007 6151363 6439706 11011973 23250034 138988021);CHEBI:(139347);additional;MeSH:(135007 6151363 6439706);Training Set;PubMed;KEGG Mine	8592572518	299.20099	986.6863674075389	12576_sirius_13547	13547
-2706	1	1	1	1	0.3628674536964355	-106.00557284271156	0.9999999999999999	115.93826248656185	C22H26O5	[M + H]+	GPTWTKZDAAYJRN	InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3	7-Methoxy-3-methyl-5-[(1E)-1-propenyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC)OC	4.69999981	5379526;101288378;131751410	COCONUT:(CNP0219898);HMDB:(33319);Natural Products:(UNPD140265);PubChem:(5379526 101288378 131751410);SuperNatural:(SN00276247);PubChem class - bio and metabolites	19955722	371.18571	684.5904058837891	8188_sirius_8723	8723
-2707	1	1	1	1	0.362853103422988	-330.4227165491665	0.9994974874371858	61.00003452989608	C27H35NO13	[M + H]+	IZNGUQUMRJUVTA	InChI=1S/C27H35NO13/c1-4-12-13(5-17-14-6-18(31)19(32)7-15(14)20(33)8-28(17)11(2)30)16(25(37)38-3)10-39-26(12)41-27-24(36)23(35)22(34)21(9-29)40-27/h4,6-7,10,12-13,17,20-24,26-27,29,31-36H,1,5,8-9H2,2-3H3	(4R)-4-Hydroxyipecoside	CC(=O)N1CC(C2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O)O	-1.5	636581;20979871;22297240;22297241;101175459	COCONUT:(CNP0297263);KNApSAcK:(27242);Natural Products:(UNPD85819);PubChem:(636581 20979871 22297240 22297241 101175459);SuperNatural:(SN00331003);KEGG Mine	8593113106	582.21948	407.8803125	3410_sirius_3523	3523
-2708	1	1	1	1	0.3628370464671493	-62.730929005238806	0.9999999999999999	34.863686818477916	C34H68N2O2	[M + H]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	537.53596	863.7399787140666	10735_sirius_11502	11502
-2709	1	1	1	1	0.3628121469156777	-94.4133458743569	0.9999999999999999	47.940603932018064	C24H32O7	[M + Na]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	455.2045	639.6323925781251	7266_sirius_7701	7701
-2710	1	1	1	1	0.3627616068844981	-177.4826749989256	0.9999999999999999	157.98903346188587	C27H24O6	[M - H2O + H]+	PBXOTQWYLMQFLF	InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3	[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate	CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC	6.0999999	1754488;4366510	COCONUT:(CNP0377748);PubChem:(1754488 4366510);SuperNatural:(SN00054168);ZINC bio:(ZINC02098394)	3153922	427.15428	712.665	8764_sirius_9350	9350
-2711	1	1	1	1	0.362721383556643	-126.43124007621132	0.9999999999999999	191.4575218002784	C17H24O3	[M + H]+	LIEVLNKZUPQLPX	InChI=1S/C17H24O3/c1-5-19-17-9-13-8-6-7-11(2)16(13,4)10-14(17)12(3)15(18)20-17/h9,11H,5-8,10H2,1-4H3	null	CCOC12C=C3CCCC(C3(CC1=C(C(=O)O2)C)C)C	3.20000005	102222362	COCONUT:(CNP0161053);Natural Products:(UNPD225753);PubChem:(102222362)	2129922	277.18015	795.4782352016238	9908_sirius_10608	10608
-2712	1	1	1	1	0.36268910714961866	-77.99068828274176	0.9999999999999999	88.80443311886273	C21H24O5	[M + H3N + H]+	SMOHLDSEWHACKE	InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3	4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC	3.70000005	25774967;25774968;25774969;25774970;44715837;129317309;137705534	COCONUT:(CNP0268822);KNApSAcK:(33059);Natural Products:(UNPD188744 UNPD142137);PubChem:(25774967 25774968 25774969 25774970 44715837 129317309 137705534);SuperNatural:(SN00020359 SN00020357 SN00020358 SN00020360);ZINC bio:(ZINC13480169 ZINC13480170 ZINC13480171 ZINC13480172);additional;Training Set;KEGG Mine	8593661970	374.19683	742.2934375	9256_sirius_9894	9894
-2713	1	1	1	1	0.3626419608198228	-6.312731607215016	0.9999999999999999	60.27183924738771	C22H22O12	[M + H]+	CQLRUIIRRZYHHS	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3	Ambap5041-82-7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	0.699999988	5318644;5318645;13245586;13245587;13245588;13245589;10390317;42433475;42433476;42433477;44258009;45933930;51402808;51402809;70691525;72551443;71463991;86326451;86328677;94856579;91885208;122386690	HMDB:(126573);SuperNatural:(SN00017884 SN00328336 SN00346815 SN00017886 SN00017885 SN00036511 SN00028531 SN00011099 SN00017936 SN00011100 SN00161017 SN00161825 SN00157297);ZINC bio:(ZINC04349379 ZINC04349386 ZINC04349394 ZINC12153092 ZINC12153093 ZINC12153094 ZINC12153095 ZINC12419084 ZINC31156122);additional;MeSH:(5318645 86328677);Plantcyc:(CPD-14969);PubMed;COCONUT:(CNP0100490 CNP0230367);KNApSAcK:(5524);Natural Products:(UNPD182647 UNPD5699 UNPD178593 UNPD183025 UNPD39594 UNPD98058 UNPD165493);PubChem:(5318644 5318645 13245586 13245587 13245588 13245589 10390317 42433475 42433476 42433477 44258009 45933930 51402808 51402809 70691525 72551443 71463991 86326451 86328677 94856579 91885208 122386690);CHEBI:(75777 75751 139461 75758 75750);PubChem class - bio and metabolites;YMDB:(1721);Training Set;Biocyc:(CPD-13449 CPD-14969);KEGG Mine	8610637950	479.1189	335.18667358398443	2560_sirius_2637	2637
-2714	1	1	1	1	0.36263641648155476	-86.12480695801678	0.9999999999999999	118.10939181206723	C18H16O4	[M + H]+	WSRLDSWEFRGFGG	InChI=1S/C18H16O4/c1-21-17-9-12(6-7-15(17)19)13-5-3-4-11-8-16(20)18(22-2)10-14(11)13/h3-10,19-20H,1-2H3	null	COC1=C(C=CC(=C1)C2=CC=CC3=CC(=C(C=C32)OC)O)O	3.6588273	""	COCONUT:(CNP0324743);Natural Products:(UNPD87179);SuperNatural:(SN00241949)	3178496	297.1126	263.952734375	1510_sirius_1548	1548
-2715	1	1	1	3	0.3626261432932765	-295.4991080476787	0.9402010050251257	81.56381056792061	C40H44O12	[M + H]+	PPZXDJGRIUOJEB	InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3	null	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C	3.94586587	5321397;5321740;78385482;137795187	COCONUT:(CNP0101449);PubChem:(5321397 5321740 78385482 137795187);SuperNatural:(SN00168766);KEGG Mine	8593080322	717.29043	552.5274999999999	5534_sirius_5801	5801
-2716	1	1	1	8	0.3625901595909631	-197.75506272774086	0.8085427135678392	37.12323388080266	C18H25N3O5	[M + Na]+	XYTAECWKEOUFOT	InChI=1S/C18H25N3O5/c1-24-14-10-13(11-15(25-2)18(14)26-3)4-5-17(23)21-8-6-20(7-9-21)12-16(19)22/h4-5,10-11H,6-9,12H2,1-3H3,(H2,19,22)	trans-1-(3,4,5-Trimethoxy)cinnamoyl 4-aminocarbonylmethylpiperazine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N	0.5	6366128	COCONUT:(CNP0253226);Natural Products:(UNPD149777 UNPD220065);PubChem class - safety and toxic;PubChem:(6366128)	69238786	386.16885	557.073125	5608_sirius_5882	5882
-2717	1	1	1	2	0.36246463010524177	-214.86463121102403	0.9577889447236181	55.72291671348605	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.14966	502.6390234375	4577_sirius_4757	4757
-2718	1	1	1	1	0.36243028757263357	-7.685543557561148	0.9999999999999999	47.05448664305275	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05044	263.8187377929687	1482_sirius_1520	1520
-2719	1	1	1	1	0.36241752252993664	-124.77654516224044	0.9999999999999999	38.72216538834497	C14H13NO3	[M + H]+	SZEPRRFZUWYXNA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-14(17)12-4-2-3-5-13(12)16/h2-9,16H,1H3,(H,15,17)	p-Methoxysalicylanilide	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.48234391	478806	PubChem class - safety and toxic;PubChem:(478806);PubMed	67108930	244.09723	521.7168750000001	4908_sirius_5114	5114
-2720	1	1	1	1	0.36238027556684815	-126.2901168571062	0.9999999999999999	48.08849219914859	C19H24O10	[M + Na]+	KVHXUOROMTVOSX	InChI=1S/C19H24O10/c1-3-4-10-5-6-11(12(7-10)26-2)28-19-18(25)17(24)16(23)13(29-19)9-27-15(22)8-14(20)21/h3,5-7,13,16-19,23-25H,1,4,8-9H2,2H3,(H,20,21)	null	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	0.619302988	""	COCONUT:(CNP0239901);Natural Products:(UNPD206046)	2129920	435.12674	409.70765625	3435_sirius_3548	3548
-2721	1	1	1	1	0.3623563852854722	-9.034054852813783	0.9999999999999999	123.04110810212059	C23H43O7P	[M + H]+	RRBISTZDGPMZFF	InChI=1S/C23H43O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-20-22(24)21-30-31(26,27)29-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3,(H,26,27)	null	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)O	5.4000001	129602183;129602184;132331235	COCONUT:(CNP0086876);Training Set;PubChem:(129602183 129602184 132331235)	2113538	463.28255	874.9775	10886_sirius_11658	11658
-2722	1	1	2	9	0.36217956432052806	-134.69882577622582	0.9115577889447238	39.2182162932468	C21H30O10	[M + H3N + H]+	DAELTTGCCPRYTP	InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3	Lusitanicoside	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC=C)O)O)O)O)O)O	-0.800000012	442799;4484591;102523495	HMDB:(34120);SuperNatural:(SN00329691 SN00036253);ZINC bio:(ZINC04098736);additional;COCONUT:(CNP0151512);KNApSAcK:(2755);Natural Products:(UNPD3096 UNPD99187);PubChem:(442799 4484591 102523495);CHEBI:(6575);PubChem class - bio and metabolites;KEGG:(C10474);Training Set	20504890	460.21859	405.0475	3389_sirius_3500	3500
-2723	1	1	1	1	0.36214061239516376	-410.82205515678953	0.9999999999999999	46.17342221382829	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25031	495.87312499999996	4500_sirius_4670	4670
-2724	1	1	1	1	0.3621306477061146	-180.87405215084698	0.9999999999999999	81.19448310194709	C21H26N2O4	[M + H]+	ZJZGAMVKIGMKEE	InChI=1S/C21H26N2O4/c24-18-12-6-4-10-16(18)20(26)22-14-8-2-1-3-9-15-23-21(27)17-11-5-7-13-19(17)25/h4-7,10-13,24-25H,1-3,8-9,14-15H2,(H,22,26)(H,23,27)	N,N''-1,7-Heptanediylbis(2-hydroxybenzamide)	C1=CC=C(C(=C1)C(=O)NCCCCCCCNC(=O)C2=CC=CC=C2O)O	4.5	3076080	PubChem:(3076080);PubChem class - safety and toxic	67108866	371.19683	263.6027734375	1486_sirius_1524	1524
-2725	1	2	1	8	0.3621162797970631	-379.219747660115	0.3678391959798995	30.727060009027447	C40H51NO10	[M + H]+	ARIWUAYYZGKZQD	InChI=1S/C40H51NO10/c1-23-17-18-39(50-27(23)5)21-31-20-30(51-39)16-15-25(3)35(49-38(44)33(41-46-6)28-12-8-7-9-13-28)24(2)11-10-14-29-22-47-36-34(42)26(4)19-32(37(43)48-31)40(29,36)45/h7-15,19,23-24,27,30-32,34-36,42,45H,16-18,20-22H2,1-6H3	null	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC(=O)C(=NOC)C6=CC=CC=C6)C)OC1C	4.69999981	11614584;24788467;24888024;71463594;101521541;139032824	MeSH:(101521541);PubChem:(11614584 24788467 24888024 71463594 101521541 139032824);PubMed	70	706.35906	580.0775	6025_sirius_6347	6347
-2726	1	1	1	2	0.36210219292703955	-13.169568233749084	0.9206030150753768	54.958119977887705	C33H40O20	[M + H]+	MNIDWWPXTZZMMY	InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3	Quercetin 3-rhamninoside	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O	-2.4000001	23955872;44259106;101656152	COCONUT:(CNP0196376);KNApSAcK:(5440);Natural Products:(UNPD68479 UNPD121945 UNPD74517 UNPD178931);PubChem:(23955872 44259106 101656152);SuperNatural:(SN00291091 SN00264868 SN00402478);additional;Training Set	3719186	757.21929	264.58125	1520_sirius_1559	1559
-2727	1	1	1	1	0.36205218504976955	-16.793185046518097	0.9999999999999999	84.44863738599638	C26H32O11	[M - H2O + H]+	SPWHQAUMLDQOFU	InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO	0.100000001	5316442;23786437;38352377;38352382;51693289;51693290;66552022;72375547;100914516;101453988;124900032;131752879;133556332	COCONUT:(CNP0256627);HMDB:(40636);KNApSAcK:(33622);Natural Products:(UNPD224406 UNPD88078 UNPD218069 UNPD40606 UNPD109793 UNPD102372 UNPD178871 UNPD180354 UNPD18008);PubChem:(5316442 23786437 38352377 38352382 51693289 51693290 66552022 72375547 100914516 101453988 124900032 131752879 133556332);SuperNatural:(SN00337487 SN00029014 SN00316843 SN00033053 SN00251800 SN00037677 SN00029015 SN00397893 SN00244339 SN00033052 SN00249995 SN00289263 SN00037678);ZINC bio:(ZINC31159879 ZINC31159883 ZINC31159887 ZINC31159891 ZINC35456714 ZINC35456718);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	503.19216	342.484073009491	2641_sirius_2720	2720
-2728	1	1	1	1	0.36204312181827786	-152.4337258830556	0.9999999999999999	102.18795231224318	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.2967	691.2047094726563	8297_sirius_8843	8843
-2729	1	1	1	1	0.36195505099550546	-62.58123504744353	0.9999999999999999	36.28793285203638	C34H68N2O2	[M + H]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	537.53569	871.630003004251	10893_sirius_11665	11665
-2730	1	1	1	1	0.36194966851671345	-128.96215535312868	0.9999999999999999	20.599544101971322	C21H32O10	[M + Na]+	UHHVHDDICOEBTQ	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)	dihydrophaseic acid-4-O-beta-glucoside	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O	-0.699999988	11988281;57338217;56940674;95223199;100966496;110281976;125040300;125040301;125040302;125040303;129008896;135271372;135274852	COCONUT:(CNP0068064 CNP0210117);KNApSAcK:(40947);Natural Products:(UNPD23276 UNPD171554 UNPD81152 UNPD118599 UNPD136694 UNPD220474);PubChem:(11988281 57338217 56940674 95223199 100966496 110281976 125040300 125040301 125040302 125040303 129008896 135271372 135274852);SuperNatural:(SN00039896 SN00271981 SN00398934 SN00247337 SN00039895 SN00279161 SN00386095);CHEBI:(23758);ZINC bio:(ZINC67903394 ZINC67903395);additional;Training Set	3727410	467.18944	208.82375000000002	919_sirius_945	945
-2731	1	1	1	1	0.36194195557018277	-169.6113995479025	0.9999999999999999	68.40781567985424	C18H29NO2	[M + H]+	NAWJHHYDDZFUPG	InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)	null	CCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	5.19999981	10891630	COCONUT:(CNP0336629);PubChem:(10891630);PubMed	2097218	292.22784	499.98296875000005	4554_sirius_4734	4734
-2732	1	1	1	1	0.36189438689329034	-319.5581102179356	0.9999999999999999	143.55878918802625	C28H42O14	[M + H]+	PFSFXJSOGDCTSL	InChI=1S/C28H42O14/c1-11-5-6-13(19(11)26(36)38-4)15(8-29)25(35)40-17-7-14-16(24(34)37-3)10-39-27(20(14)12(17)2)42-28-23(33)22(32)21(31)18(9-30)41-28/h10-15,17-23,27-33H,5-9H2,1-4H3	methyl (1S,4aS,6S,7R,7aS)-6-[3-hydroxy-2-[(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclopentyl]propanoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	CC1CCC(C1C(=O)OC)C(CO)C(=O)OC2CC3C(C2C)C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O	0.200000003	11082572;21586561	COCONUT:(CNP0278018);KNApSAcK:(45672);Natural Products:(UNPD191335);PubChem:(11082572 21586561);SuperNatural:(SN00355690);MeSH:(21586561);PubMed	3178582	603.2653	425.51809987068174	3578_sirius_3693	3693
-2733	1	1	2	2	0.3618858031765953	-100.99651209688601	0.9999999999999999	94.70832679816799	C10H16N2O6	[M + H]+	CDQKTSONICCRIS	InChI=1S/C10H16N2O6/c1-5(9(15)16)11-7(13)3-4-8(14)12-6(2)10(17)18/h5-6H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)	N,N''-(1,4-Dioxo-1,4-butanediyl)bis-DL-alanine	CC(C(=O)O)NC(=O)CCC(=O)NC(C)C(=O)O	-1.29999995	5747901;15168780	PubChem:(5747901 15168780);PubChem class - safety and toxic	67108866	261.10858	69.0125	339_sirius_347	347
-2734	1	1	1	1	0.36183001453743235	-353.1713577072666	0.9999999999999999	36.799220874041296	C26H29NO4	[M + H]+	LPSVLNYJYKVSKK	InChI=1S/C26H29NO4/c1-28-24-13-20(9-10-23(24)31-18-19-7-5-4-6-8-19)16-27-12-11-21-14-25(29-2)26(30-3)15-22(21)17-27/h4-10,13-15H,11-12,16-18H2,1-3H3	Oprea1_596070	COC1=C(C=C2CN(CCC2=C1)CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)OC	4.69999981	1376207;4043778	COCONUT:(CNP0119118 CNP0151713);PubChem:(1376207 4043778);SuperNatural:(SN00049493);PubMed;ZINC bio:(ZINC01226101)	3153986	420.21786	857.15625	10652_sirius_11412	11412
-2735	1	1	3	3	0.36178288925950725	-19.689287859363066	0.9999999999999999	82.16495197208452	C22H26O8	[M - H2O + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	401.16038	365.93296875	2953_sirius_3038	3038
-2736	1	1	1	1	0.36153798966621975	-244.25830781364482	0.9999999999999999	91.88028371358776	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22321	678.71375	8093_sirius_8610	8610
-2737	1	1	1	1	0.3614578451895588	-175.67525544282432	0.9999999999999999	69.600763445359	C15H27NO2	[M + H]+	GRAWWLVGCBAMDC	InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-10-15(17)16-11-13-18-14-12-16/h2H,1,3-14H2	1-(10-Undecenoyl)morpholine	C=CCCCCCCCCC(=O)N1CCOCC1	3.5	96360	PubChem:(96360);PubChem class - safety and toxic	67108866	254.2117	620.158916015625	6821_sirius_7211	7211
-2738	1	1	1	1	0.3613751302028742	-343.0692132057784	0.9999999999999999	122.51125140463705	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.2228	818.3196875000001	10162_sirius_10886	10886
-2739	1	1	1	2	0.36136810125561447	-260.7944794482453	0.0884422110552764	32.21209250414544	C27H27N5O3	[M + Na]+	GKGFVZJAYZPDHL	InChI=1S/C27H27N5O3/c1-3-35-23-10-9-18(15-24(23)34-2)25-26-20(19-7-4-5-8-21(19)30-26)16-22(31-25)27(33)29-11-6-13-32-14-12-28-17-32/h4-5,7-10,12,14-17,30H,3,6,11,13H2,1-2H3,(H,29,33)	1-(4-ethoxy-3-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCCN4C=CN=C4)C5=CC=CC=C5N3)OC	4.0	5917566	COCONUT:(CNP0384949);PubChem:(5917566);ZINC bio:(ZINC08918545)	2105346	492.20002	681.465	8148_sirius_8671	8671
-2740	1	1	1	1	0.3613517114862034	-167.51592393360826	0.9999999999999999	59.436918145155815	C15H19NO5	[M + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	294.13424	358.96375	2861_sirius_2946	2946
-2741	1	1	1	1	0.3613228245478803	-191.2191820246259	0.9999999999999999	71.86674428201603	C19H27NO3	[M + H]+	KIFSWRNTGICWRI	InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-11-19(22)20-15-16-12-13-17(21)18(14-16)23-2/h1,12-14,21H,4-11,15H2,2H3,(H,20,22)	N-Vanillyl-10-undecynamide	COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCC#C)O	4.19999981	3032050	PubChem class - safety and toxic;PubChem:(3032050);PubMed	67108930	318.20667	686.459534664154	8236_sirius_8777	8777
-2742	1	1	1	1	0.36130991116239064	-61.99858559470228	0.9999999999999999	57.84291246270849	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04996	530.469921875	5090_sirius_5309	5309
-2743	1	1	1	1	0.36127630253848775	-97.33717064633845	0.9999999999999999	69.04049326675819	C26H47NO	[M + H]+	KDMZDJSBTQFEKT	InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25(2)3/h14-15,20-23,25H,4-13,16-19,24H2,1-3H3,(H,27,28)	(2E,4E,10Z)-N-(2-methylpropyl)docosa-2,4,10-trienamide	CCCCCCCCCCCC=CCCCCC=CC=CC(=O)NCC(C)C	10.0	188461;6443229;131751108	COCONUT:(CNP0230941);HMDB:(30953);KNApSAcK:(37153);Natural Products:(UNPD107046 UNPD99041);PubChem:(188461 6443229 131751108);SuperNatural:(SN00224068 SN00246007);PubChem class - bio and metabolites	19955738	390.37387	959.282734375	12170_sirius_13076	13076
-2744	1	1	1	1	0.3611198326082015	-210.83301427931764	0.9999999999999999	123.6312793599634	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26561	686.132578125	8207_sirius_8742	8742
-2745	1	1	1	8	0.3611159906904012	-311.32093257726984	0.5477386934673367	56.169292794172996	C27H47NO17	[M + H]+	CPMYFTJIJXKVBV	InChI=1S/C27H47NO17/c1-11-21(40-12(2)31)23(45-26-19(36)18(35)16(33)14(9-29)43-26)24(41-13(3)32)27(39-11)44-22-17(34)15(10-30)42-25(20(22)37)38-8-6-4-5-7-28/h11,14-27,29-30,33-37H,4-10,28H2,1-3H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C	-3.5	129626722	PubChem:(129626722);CHEBI:(138184)	34	658.29252	235.62	1187_sirius_1218	1218
-2746	1	1	1	1	0.36089027214488617	-131.59161456901373	0.9999999999999999	102.18856446017635	C14H25NO2	[M + H]+	FQISRHWNQFKXMA	InChI=1S/C14H25NO2/c1-4-5-8-13(16)9-6-7-10-14(17)15-11-12(2)3/h6-7,9-10,12-13,16H,4-5,8,11H2,1-3H3,(H,15,17)	null	CCCCC(C=CC=CC(=O)NCC(C)C)O	2.9899354	""	COCONUT:(CNP0191380);Natural Products:(UNPD53866);SuperNatural:(SN00347745)	3178496	240.19609	522.934375	4916_sirius_5122	5122
-2747	1	1	1	6	0.36083932601918706	-291.08921130451375	0.01658291457286432	63.25615204537123	C31H35NO7	[M + H]+	XAJNMHOSFYGLNU	InChI=1S/C31H35NO7/c1-4-6-16-37-23-13-10-21(11-14-23)29(33)27-28(32(31(35)30(27)34)20-24-9-8-18-38-24)22-12-15-25(26(19-22)36-3)39-17-7-5-2/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione	CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=C(C=C4)OCCCC)OC)O	6.0	3860380;5941482;16429120;27301361;27301363	PubChem:(3860380 5941482 16429120 27301361 27301363);PubChem class - safety and toxic	67108866	534.24908	586.05625	6140_sirius_6472	6472
-2748	1	1	3	3	0.36076863902214956	-109.0779116273096	0.9999999999999999	71.90107775869318	C22H36O11	[M - H4O2 + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	441.2124	346.385	2699_sirius_2779	2779
-2749	1	1	1	1	0.3606434522229129	-69.351109040249	0.9999999999999999	98.96689429246624	C19H28O10	[M + H3N + H]+	PGJYVMDPNVGNPV	InChI=1S/C19H28O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h2-5,7,12,15-25H,6,8-10H2,1H3	null	COC1=C(C=CC(=C1)C=CCO)OC(CO)COC2C(C(C(C(O2)CO)O)O)O	-1.29999995	101472567	COCONUT:(CNP0110397);Natural Products:(UNPD33991);PubChem:(101472567);SuperNatural:(SN00380457)	3178498	434.20299	225.0740234375	1057_sirius_1087	1087
-2750	1	2	1	2	0.3604882648068219	-286.1259227177663	0.07437185929648242	38.05371599645774	C27H27N5O3	[M + H]+	GKGFVZJAYZPDHL	InChI=1S/C27H27N5O3/c1-3-35-23-10-9-18(15-24(23)34-2)25-26-20(19-7-4-5-8-21(19)30-26)16-22(31-25)27(33)29-11-6-13-32-14-12-28-17-32/h4-5,7-10,12,14-17,30H,3,6,11,13H2,1-2H3,(H,29,33)	1-(4-ethoxy-3-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCCN4C=CN=C4)C5=CC=CC=C5N3)OC	4.0	5917566	COCONUT:(CNP0384949);PubChem:(5917566);ZINC bio:(ZINC08918545)	2105346	470.21807	681.6629309082032	8144_sirius_8667	8667
-2751	1	1	1	1	0.36041102247531004	-235.85879076375178	0.9974874371859297	12.389098249065103	C18H25NO4	[M + Na]+	SLWITFDUIZLEJL	InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)	1-Boc-3-benzylpiperidine-3-carboxylic acid	CC(C)(C)OC(=O)N1CCCC(C1)(CC2=CC=CC=C2)C(=O)O	2.9000001	3695464;11415922;25417438;40424116;40424117	PubChem:(3695464 11415922 25417438 40424116 40424117);PubChem class - safety and toxic	67108866	342.16827	621.5174999999999	6840_sirius_7231	7231
-2752	1	1	1	1	0.3603596787011047	-318.03939185936946	0.9999999999999999	107.00045953290481	C23H29NO3	[M + H]+	UFAOAHSTSYHPOW	InChI=1S/C23H29NO3/c1-23(2)16-18(13-14-27-23)21(17-7-5-4-6-8-17)15-22(25)24-19-9-11-20(26-3)12-10-19/h4-12,18,21H,13-16H2,1-3H3,(H,24,25)	3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide	CC1(CC(CCO1)C(CC(=O)NC2=CC=C(C=C2)OC)C3=CC=CC=C3)C	4.0	4362330;7082761;7082762;7082763;7082764	COCONUT:(CNP0342644);PubChem:(4362330 7082761 7082762 7082763 7082764);SuperNatural:(SN00070073 SN00070070 SN00070071 SN00070072);ZINC bio:(ZINC04043223 ZINC04043226 ZINC04043227 ZINC04043229)	3153922	368.22227	635.6	7203_sirius_7631	7631
-2753	1	1	2	2	0.3601145214815801	-169.83620105093544	0.9999999999999999	73.70670816164665	C34H42O12	[M - H2O + H]+	DKCVSLKDJKIYEB	InChI=1S/C34H42O12/c1-9-16(2)27(38)46-30-31(4,5)20(14-21(36)42-8)33(7)19-10-12-32(6)23(22(19)26(44-17(3)35)34(30,41)29(33)40)24(37)28(39)45-25(32)18-11-13-43-15-18/h9,11,13,15,19-20,24-26,30,37,41H,10,12,14H2,1-8H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)O)C5=COC=C5)C)C)CC(=O)OC)(C)C	2.20000005	72700786	COCONUT:(CNP0247624);Natural Products:(UNPD213222);PubChem:(72700786)	2129922	625.26626	879.51609375	10949_sirius_11724	11724
-2754	1	1	2	2	0.360113511103392	-154.59800177304427	0.9999999999999999	102.62430673703969	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23241	758.5667667882929	9476_sirius_10137	10137
-2755	1	1	1	1	0.360068121239486	-288.4681910600432	0.9999999999999999	47.19259752173075	C20H29NO8	[M + H]+	VNRFTNKWISCOMJ	InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)	rac N,N-Didesmethyl-O-desmethyl Venlafaxine Glucuronide	C1CCC(CC1)(C(CN)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O	-1.70000005	51035313;74603063;71316024;96360934;96360935	COCONUT:(CNP0347284);HMDB:(61172);PubChem:(51035313 74603063 71316024 96360934 96360935);additional;PubChem class - bio and metabolites;Training Set	19415050	412.19783	318.20929931640626	2318_sirius_2385	2385
-2756	1	1	1	1	0.3600671576126762	-255.3870950409711	0.9999999999999999	79.10523577724625	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22762	698.6287499999999	8425_sirius_8983	8983
-2757	1	1	2	2	0.36002857999000315	-188.41377270471082	0.9999999999999999	90.0516095092417	C27H26O7	[M - H2O + H]+	SFPDWGMACFHDCC	InChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3	null	CC(=O)OCC1C(OC2=C1C=CC3=C2CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC	4.76135302	""	COCONUT:(CNP0401200);SuperNatural:(SN00161504)	3145728	445.16491	538.85625	5272_sirius_5507	5507
-2758	1	1	1	1	0.3599856405537933	-74.79684617747378	0.9999999999999999	185.08753753903306	C15H20	[M + H]+	DUHPRWZONNFGFL	InChI=1S/C15H20/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,7,12,14H,6,8H2,1-4H3	null	CC1=C2C=CC(=C2C3C(C3(C)C)CC1)C	3.0999999	23427333	COCONUT:(CNP0160709);Natural Products:(UNPD153992 UNPD116051);PubChem:(23427333);SuperNatural:(SN00268784 SN00299702)	3178498	201.16424	473.30625	4191_sirius_4340	4340
-2759	1	1	1	1	0.35997562679190837	-46.33306661234965	0.9999999999999999	16.756700801445938	C20H30O12	[M + Na]+	QIMGUQIHCNDUKU	InChI=1S/C20H30O12/c1-8-13(23)15(25)17(27)20(31-8)30-7-12-14(24)16(26)18(28)19(32-12)29-5-4-9-2-3-10(21)11(22)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O	-2.5	53307072;69634125;69634126;76005395	COCONUT:(CNP0210930);KNApSAcK:(42516);Natural Products:(UNPD168844 UNPD180559);PubChem:(53307072 69634125 69634126 76005395);SuperNatural:(SN00225446 SN00260265)	3178514	485.16298	196.18921875	821_sirius_841	841
-2760	1	1	1	1	0.3598888815379706	-139.12497715424948	0.9999999999999999	43.39994854993658	C14H17NO3	[M + H]+	GGYYBRCVBOHZBD	InChI=1S/C14H17NO3/c1-11(16)12-4-6-13(7-5-12)18-10-14(17)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3	4''-Pyrrolidinylcarbonylmethoxyacetophenone	CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCC2	1.79876304	39088	PubChem:(39088);PubChem class - safety and toxic	67108866	248.12838	454.764453125	3957_sirius_4090	4090
-2761	1	1	1	1	0.35985255712456116	-40.676398196425936	0.9999999999999999	171.03566981583282	C12H12O4	[M + H]+	KVRKWGMQOATVAE	InChI=1S/C12H12O4/c1-7-6-10(13)16-11-8(7)4-5-9(14-2)12(11)15-3/h4-6H,1-3H3	7,8-dimethoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2OC)OC	1.79999995	390797	COCONUT:(CNP0345179);PubChem:(390797);SuperNatural:(SN00000667);ZINC bio:(ZINC00057813);additional;Training Set;PubMed	3694658	221.0813	368.7746875	2990_sirius_3078	3078
-2762	1	1	1	1	0.35985169279266455	-126.4086142153236	0.9999999999999999	86.02187620591799	C13H17NO3	[M + H]+	OZIRLMGKOFMCJS	InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3	Oprea1_751799	CC(=O)N1CCC2=CC(=C(C=C2C1)OC)OC	1.20000005	4839580	COCONUT:(CNP0388403);PubChem:(4839580);SuperNatural:(SN00073101);ZINC bio:(ZINC04085022);PubChem class - bio and metabolites	19931138	236.12858	236.715625	1196_sirius_1227	1227
-2763	1	1	3	3	0.35977959033530554	-134.17492654636723	0.9999999999999999	83.17543064508247	C22H32O10	[M - H2O + H]+	ZPCBYJQZZRLGIS	InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3	null	CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O	-1.20000005	46830375	COCONUT:(CNP0208593);Natural Products:(UNPD129819);PubChem:(46830375)	2129922	439.19707	385.318359375	3161_sirius_3253	3253
-2764	1	1	1	1	0.35976168516796836	-33.157382517238446	0.9999999999999999	82.9755920297709	C22H28O6	[M + H3N + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	406.22328	626.745	6993_sirius_7398	7398
-2765	1	1	1	1	0.3596197486534807	-384.54322617528493	0.9919597989949751	33.1984301929124	C24H31NO11	[M + H]+	MHNJTKNRPPKGFQ	InChI=1S/C24H31NO11/c1-3-33-17(28)5-4-11-6-13-14(12-7-16(27)25-8-12)10-34-22(13)23(32-2)21(11)36-24-20(31)19(30)18(29)15(9-26)35-24/h6,10,12,15,18-20,24,26,29-31H,3-5,7-9H2,1-2H3,(H,25,27)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)OC=C2C4CC(=O)NC4	0.2091178	""	COCONUT:(CNP0164265);SuperNatural:(SN00171262)	3145728	510.19759	325.1975	2414_sirius_2484	2484
-2766	1	1	3	3	0.3595898140292863	-33.13578572745758	0.9999999999999999	93.223829859642	C12H16O8	[M + H]+	YGSIRXHFAUFUEJ	InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3	maltol beta-D-glucopyranoside	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O	-1.39999998	5316639;14774603;14774602;22841409;101676883	COCONUT:(CNP0253817 CNP0359991);KNApSAcK:(30712);Natural Products:(UNPD184318);PubChem:(5316639 14774603 14774602 22841409 101676883);SuperNatural:(SN00163400 SN00038321);ZINC bio:(ZINC33830670);additional;Training Set;PubMed	3727442	289.09246	195.925	799_sirius_819	819
-2767	1	1	1	1	0.3595144282881948	-215.52351612695682	0.9999999999999999	89.86759759035874	C15H21NO7	[M + H]+	QBEQPOXXRDGNSS	InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-4-9(6-10)21-2/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)	3-methoxyphenyl 2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)CO)O)O	-0.571384788	906783;3457340;6545355;11088718;11874701;40630489;40630490;40630509;40630510;124771481;124771482;124771483	COCONUT:(CNP0373326);PubChem:(906783 3457340 6545355 11088718 11874701 40630489 40630490 40630509 40630510 124771481 124771482 124771483);SuperNatural:(SN00070131);ZINC bio:(ZINC04043576)	3153922	328.13985	74.49516273892652	420_sirius_429	429
-2768	1	1	1	1	0.3594293880615816	-87.38015681722538	0.9999999999999999	137.86120915585397	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21786	639.46048828125	7286_sirius_7724	7724
-2769	1	1	1	1	0.359351860080468	-48.83912327333579	0.9999999999999999	100.88813077412065	C45H78O10	[M + H3N + H]+	BROOMPUVDPTGEG	InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3	Monogalactosyldiacylglycerol(18:2(9Z,12Z)/18:2(9Z,12Z))	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	11.3999996	6535009;6535011;6479124;6479127;52922101;90657255;101682229;124511193;134722109;132350835;138129792	COCONUT:(CNP0214458);Natural Products:(UNPD102897);PubChem:(6535009 6535011 6479124 6479127 52922101 90657255 101682229 124511193 134722109 132350835 138129792);SuperNatural:(SN00177569);CHEBI:(90506);PubChem class - bio and metabolites;Plantcyc:(CPD0-1628 CPD-8165);PubMed;Biocyc:(CPD-8165)	20088930	796.59329	1033.8760301934012	13061_sirius_14093	14093
-2770	1	1	1	1	0.35931645067685747	-94.06832560322239	0.9999999999999999	55.1626100408497	C18H18O3	[M + H3N + H]+	SHMXXVPNYYAZSZ	InChI=1S/C18H18O3/c1-2-17(13-3-7-15(20)8-4-13)18(11-12-19)14-5-9-16(21)10-6-14/h2-11,19-21H,12H2,1H3	w-Hydroxydienestrol	CC=C(C1=CC=C(C=C1)O)C(=CCO)C2=CC=C(C=C2)O	4.0999999	153326;6440280;6441898	MeSH:(153326 6441898);PubChem:(153326 6440280 6441898);PubMed;KEGG Mine	8589934662	300.15998	294.49593749999997	1939_sirius_1991	1991
-2771	1	1	1	1	0.3592638512201357	-33.3898958333427	0.9999999999999999	29.1052061625574	C15H20O10	[M + Na]+	CIYLTHWUJCCASO	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.800000012	14132345;14132346	COCONUT:(CNP0133466);KNApSAcK:(37875);Natural Products:(UNPD2817);PubChem:(14132345 14132346);SuperNatural:(SN00020476);ZINC bio:(ZINC13540671);MeSH:(14132346);PubMed	3186774	383.09563	171.99998778608648	673_sirius_690	690
-2772	1	1	1	1	0.3591956566781242	-158.77806350316337	0.9999999999999999	38.23716200025107	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13426	561.91583984375	5681_sirius_5958	5958
-2773	1	1	1	1	0.35902166444217054	-64.14205383817738	0.9999999999999999	46.56787955531019	C20H28O12	[M + Na]+	IPEXIFXOBNTVCE	InChI=1S/C20H28O12/c1-8-12(22)14(24)16(26)19(29-8)32-17-15(25)13(23)11(7-21)31-20(17)30-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3	null	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC=C3C(=O)OC)CO)O)O)O)O)O	-1.5	45360083	COCONUT:(CNP0185630);Training Set;PubChem:(45360083);SuperNatural:(SN00040561);ZINC bio:(ZINC67911745)	3170306	483.14739	196.40671874999998	820_sirius_840	840
-2774	1	1	1	1	0.3590034425223908	-70.1498363050792	0.2864321608040201	104.41549690965898	C18H22O4	[M + H]+	BYUPFZBHZMJFLY	InChI=1S/C18H22O4/c1-11-7-15(19-3)17(21-5)9-13(11)14-10-18(22-6)16(20-4)8-12(14)2/h7-10H,1-6H3	4,4'',5,5''-Tetramethoxy-2,2''-dimethyl-1,1''-biphenyl	CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OC)OC)OC)OC	4.19999981	3017301	PubChem:(3017301);NORMAN:(NS00034884)	262146	303.15963	860.9649999999999	10701_sirius_11467	11467
-2775	1	1	1	1	0.3589412376051468	-136.4669647357489	5.025125628140704E-4	48.439243025171805	C36H46O11	[M + H]+	JNBSJMPPKYBATA	InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C	3.4000001	10556255;101938464;102402603	COCONUT:(CNP0308273);Natural Products:(UNPD65804);PubChem:(10556255 101938464 102402603);SuperNatural:(SN00352039)	3178498	655.31413	754.5153125	9425_sirius_10079	10079
-2776	1	1	1	1	0.3589163865396814	-15.95963613405434	0.9999999999999999	82.04675089026713	C26H32O11	[M + H3N + H]+	SPWHQAUMLDQOFU	InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO	0.100000001	5316442;23786437;38352377;38352382;51693289;51693290;66552022;72375547;100914516;101453988;124900032;131752879;133556332	COCONUT:(CNP0256627);HMDB:(40636);KNApSAcK:(33622);Natural Products:(UNPD224406 UNPD88078 UNPD218069 UNPD40606 UNPD109793 UNPD102372 UNPD178871 UNPD180354 UNPD18008);PubChem:(5316442 23786437 38352377 38352382 51693289 51693290 66552022 72375547 100914516 101453988 124900032 131752879 133556332);SuperNatural:(SN00337487 SN00029014 SN00316843 SN00033053 SN00251800 SN00037677 SN00029015 SN00397893 SN00244339 SN00033052 SN00249995 SN00289263 SN00037678);ZINC bio:(ZINC31159879 ZINC31159883 ZINC31159887 ZINC31159891 ZINC35456714 ZINC35456718);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	538.22924	306.16361328125004	2163_sirius_2220	2220
-2777	1	1	1	1	0.35881265435787213	-255.27384188194745	0.9999999999999999	39.58551376168933	C20H27NO4	[M + H]+	LFYOCZKXTODFDI	InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3	1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC	2.70000005	1764961;4366562;7001833;6081403;7965991;6570823;71964070	COCONUT:(CNP0208162);PubChem:(1764961 4366562 7001833 6081403 7965991 6570823 71964070);SuperNatural:(SN00071564);ZINC bio:(ZINC04073384)	3153922	346.20196	583.1660617065429	6081_sirius_6410	6410
-2778	1	1	1	1	0.35868478955931593	-111.1044826240079	0.9999999999999999	31.49813787784348	C16H11NO3	[M + H]+	KBGNBPGXVKPRQI	InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)	Piperolactam A	COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O	3.0	3081016	HMDB:(33060);SuperNatural:(SN00020383);ZINC bio:(ZINC13484719);additional;MeSH:(3081016);PubMed;COCONUT:(CNP0194478);KNApSAcK:(27470);Natural Products:(UNPD152870);PubChem:(3081016);PubChem class - bio and metabolites;Training Set	20504670	266.0814	319.19	2333_sirius_2401	2401
-2779	1	1	2	2	0.3586000825566525	-214.27702912784	0.9999999999999999	72.18151394432132	C18H23NO4	[M + H]+	LHTAJTFGGUDLRH	InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3	6alpha-Oxycodol	CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O)O	1.40680563	5360241;14368119;14368120;50924858;50938746;59105826;68626815;69087507;68336504;70809063;70425027;117617697;124604350;126552530;126713094;131770023;138690542	HMDB:(61077 61078);PubChem class - safety and toxic;PubChem:(5360241 14368119 14368120 50924858 50938746 59105826 68626815 69087507 68336504 70809063 70425027 117617697 124604350 126552530 126713094 131770023 138690542);KEGG Mine	8657043466	318.17055	550.5406250000001	5461_sirius_5716	5716
-2780	1	1	1	1	0.35838378558700296	-190.04020818104925	0.9999999999999999	75.44301313671316	C16H10N2O5	[M + H]+	PWZWHCDOYSVJMU	InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21)	null	C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	2.5999999	46846127	COCONUT:(CNP0351827);MeSH:(46846127);Natural Products:(UNPD204462);PubChem:(46846127);PubMed	2129990	311.0668	245.92625	1278_sirius_1312	1312
-2781	1	1	1	1	0.3583391424652315	-138.60720950370253	0.9999999999999999	190.62333616864456	C17H25NO	[M + H]+	DLRWKNLMJAIFQB	InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3	null	CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	4.5	69245534;121596424;121596425	NORMAN:(NS00017944);Training Set;PubChem:(69245534 121596424 121596425);additional	802818	260.20093	761.9043750000001	9520_sirius_10181	10181
-2782	1	1	1	1	0.35830103097784677	-165.70800209453714	0.9999999999999999	84.97937506948537	C18H31NO2	[M + H]+	AMCKSJIHLFXIIZ	InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)	Lanyuamide I	CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C	4.30000019	5318939	COCONUT:(CNP0315181);Natural Products:(UNPD74329);PubChem:(5318939);SuperNatural:(SN00298922);PubMed	3178562	294.2432	700.1925	8457_sirius_9016	9016
-2783	1	1	1	1	0.35824361567943125	-154.34680104294944	0.9999999999999999	71.56773015866223	C14H13NO3	[M + H]+	SZEPRRFZUWYXNA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-14(17)12-4-2-3-5-13(12)16/h2-9,16H,1H3,(H,15,17)	p-Methoxysalicylanilide	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.48234391	478806	PubChem class - safety and toxic;PubChem:(478806);PubMed	67108930	244.0972	454.3253125	3955_sirius_4088	4088
-2784	1	1	1	2	0.3581568235425241	-100.75565738995141	0.9879396984924624	68.7220928626437	C26H37NO3	[M + Na]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	434.26724	928.0367791794241	11686_sirius_12539	12539
-2785	1	1	1	1	0.35812173665623787	-9.666402419728351	0.9989949748743717	50.537323897487624	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05075	270.505	1591_sirius_1632	1632
-2786	1	1	1	1	0.3580482736175765	-299.44885523669876	0.9999999999999999	34.99474532661184	C23H23NO3	[M + H]+	QXVWXZGTMHKLSF	InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3	2-(dibenzylamino)-1-(4-hydroxy-3-methoxyphenyl)ethanone	COC1=C(C=CC(=C1)C(=O)CN(CC2=CC=CC=C2)CC3=CC=CC=C3)O	4.30000019	1097424	COCONUT:(CNP0066591);Training Set;PubChem:(1097424)	2113538	362.17546	707.190703125	8603_sirius_9175	9175
-2787	1	1	1	1	0.35804422855225354	-248.81466051086056	0.9999999999999999	63.49667969830473	C25H35NO3	[M + H]+	SIEIQEWGRMFIQO	InChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21-24(28)22(19-23(27)25(21)29)26-18-17-20-14-11-10-12-15-20/h10-12,14-15,19,26,28H,2-9,13,16-18H2,1H3	null	CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)NCCC2=CC=CC=C2)O	7.0999999	98105579	PubChem:(98105579);COCONUT:(CNP0346039)	2097154	398.26974	709.385	8646_sirius_9219	9219
-2788	1	1	1	1	0.3580392103996121	-181.01476628885143	0.9999999999999999	34.99152605596216	C23H27NO	[M + H]+	JSSIAXXILAGJKE	InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3	Mahanimbilol	CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=CC=CC=C32	7.19999981	4000;5353739;131753005	COCONUT:(CNP0294383);HMDB:(40992);Natural Products:(UNPD164249);PubChem:(4000 5353739 131753005);PubChem class - bio and metabolites;PubMed	18907210	334.21715	897.84375	11190_sirius_11983	11983
-2789	1	1	1	2	0.35802399946592295	-127.673855369426	0.3663316582914573	63.35551646708336	C19H23NO5	[M + K]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	384.12144	633.9975	7141_sirius_7561	7561
-2790	1	1	2	2	0.3580061565688384	-196.57859832258146	0.9999999999999999	41.17119240408713	C15H19NO6	[M + H]+	AQYVBRADYQRCEE	InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)	Sporovexin C	CC(CCOC1=CC=C(C=C1)C(=O)NCCC(=O)O)C(=O)O	1.10000002	475769	COCONUT:(CNP0228675);KNApSAcK:(49307);Natural Products:(UNPD12294);PubChem:(475769);SuperNatural:(SN00281694);PubMed	3178578	310.12913	248.926796875	1311_sirius_1345	1345
-2791	1	1	1	1	0.3579625736661854	-203.16951422781864	0.9984924623115576	34.650145146254566	C19H28N2O5	[M + H]+	YOPJWEHYUXRVBZ	InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)	4-[3-[(4-pentoxybenzoyl)amino]propanoylamino]butanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	2.0999999	3769733;3769734	COCONUT:(CNP0070711 CNP0361006);PubChem:(3769733 3769734);SuperNatural:(SN00066393);ZINC bio:(ZINC04023582)	3153922	365.20753	431.61859375	3626_sirius_3743	3743
-2792	1	2	1	1	0.3579524834990786	-29.67064456983616	0.9999999999999999	154.0332321901507	C16H26O8	[M - H2O + H]+	QZIOPOIUZGGXKI	InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate	CC(=CCO)CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	-0.200000003	14635445	COCONUT:(CNP0277214);Natural Products:(UNPD132224 UNPD165048);PubChem:(14635445);SuperNatural:(SN00029383 SN00234976);ZINC bio:(ZINC31162994);additional;Training Set	3727362	329.15986	294.60109375	1948_sirius_2000	2000
-2793	1	1	1	1	0.3578797037873988	-147.39498353450006	0.9984924623115579	8.140313328862417	C26H42O6	[M + Na]+	VOFPLVZYHRKIGR	InChI=1S/C26H42O6/c1-19-18-22(25(28)30-19)16-14-12-10-8-6-4-5-7-9-11-13-15-17-23-24(32-21(3)27)20(2)31-26(23)29/h18-20,23-24H,4-17H2,1-3H3	homoancepsenolide acetate	CC1C=C(C(=O)O1)CCCCCCCCCCCCCCC2C(C(OC2=O)C)OC(=O)C	7.80000019	10623452;11744499;10366521	COCONUT:(CNP0292368);Natural Products:(UNPD197116);PubChem:(10623452 11744499 10366521);SuperNatural:(SN00277709);PubMed	3178562	473.28815	671.9803125	7918_sirius_8411	8411
-2794	1	1	1	1	0.3578323312783619	-159.8321978594739	0.9999999999999999	118.70369299273057	C16H16O9	[M + H]+	NLCKRAQRRCQKMC	InChI=1S/C16H16O9/c1-22-15(21)14-12(19)11(18)13(20)16(25-14)23-8-4-2-7-3-5-10(17)24-9(7)6-8/h2-6,11-14,16,18-20H,1H3	Umbelliferyl |A-D-Glucuronide Methyl Ester	COC(=O)C1C(C(C(C(O1)OC2=CC3=C(C=C2)C=CC(=O)O3)O)O)O	0.300000012	23276618;38356851;71748956	COCONUT:(CNP0042570);PubChem:(23276618 38356851 71748956);SuperNatural:(SN00029452);ZINC bio:(ZINC31163589)	3153922	353.08711	218.717578125	1009_sirius_1038	1038
-2795	1	1	1	1	0.3577557503024217	-303.313144595646	0.9999999999999999	70.31561850822695	C26H35NO5	[M + H]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	442.25949	819.8625402832031	10186_sirius_10914	10914
-2796	1	1	1	1	0.35773141681871135	-99.45667493534684	0.9999999999999999	162.57744155055124	C22H26O4	[M + H]+	FPLKPCUDKVEJDK	InChI=1S/C22H26O4/c1-7-9-15-11-17(21(25-5)19(13-15)23-3)18-12-16(10-8-2)14-20(24-4)22(18)26-6/h7-8,11-14H,1-2,9-10H2,3-6H3	null	COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)CC=C)OC)OC)CC=C	5.5999999	11121778	COCONUT:(CNP0307715);Natural Products:(UNPD65197);PubChem:(11121778);SuperNatural:(SN00348468)	3178498	355.19071	639.515	7260_sirius_7695	7695
-2797	1	1	1	1	0.35767433484274264	-108.41164249193966	0.9999999999999999	116.7325728859341	C14H19NO	[M + H]+	GSESDIFGJCCBHN	InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3	Alpha-Pyrrolidinobutiophenone	CCC(C(=O)C1=CC=CC=C1)N2CCCC2	3.0999999	23199082;93295052;93295053	NORMAN:(NS00017906);PubChem class - safety and toxic;Training Set;PubChem:(23199082 93295052 93295053);additional	67911682	218.15414	614.4728853412921	6695_sirius_7070	7070
-2798	1	1	1	1	0.35766911181320804	-296.55852938961476	0.9999999999999999	7.820377517140685	C24H33NO7	[M + H]+	KOEZVGVALFAIMS	InChI=1S/C24H33NO7/c1-16(6-8-20(26)31-14-11-25-9-12-30-13-10-25)5-7-18-22(28-3)17(2)19-15-32-24(27)21(19)23(18)29-4/h5H,6-15H2,1-4H3	O-Methyl mycophenolate mofetil	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)OC	3.0	29983936;57369365;71750449	PubChem class - safety and toxic;PubChem:(29983936 57369365 71750449);KEGG Mine	8657043458	448.23363	523.6125	4922_sirius_5128	5128
-2799	1	1	1	2	0.35757024196988463	-611.3816755778583	0.041206030150753775	38.736292529494996	C34H41N3O10	[M + H]+	GWZZGHHMOLPYSZ	InChI=1S/C34H41N3O10/c1-22-26-7-6-24(35-34(40)37-11-15-45-16-12-37)19-28(26)47-33(39)27(22)20-25(21-36-9-13-44-14-10-36)46-31(38)8-5-23-17-29(41-2)32(43-4)30(18-23)42-3/h5-8,17-19,25H,9-16,20-21H2,1-4H3,(H,35,40)	Cinecromen	CC1=C(C(=O)OC2=C1C=CC(=C2)NC(=O)N3CCOCC3)CC(CN4CCOCC4)OC(=O)C=CC5=CC(=C(C(=C5)OC)OC)OC	2.5	193977;6443798;95757460;95757461;124629271;124629272	PubChem:(193977 6443798 95757460 95757461 124629271 124629272);MeSH:(6443798)	6	652.29012	1001.71625	12766_sirius_13766	13766
-2800	1	1	1	1	0.3574858478872971	-20.83752091386939	0.9999999999999999	234.78159241636655	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11753	688.0295094299316	8262_sirius_8805	8805
-2801	1	1	1	1	0.3571365131226927	-255.56051343647553	0.9994974874371858	19.292186709890697	C23H28N2O	[M + H]+	RQALFBAYWUEKQO	InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)	Oprea1_041519	CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCC2=CNC3=CC=CC=C32	5.41321182	698123;698125;3137652	COCONUT:(CNP0198031);Training Set;PubChem:(698123 698125 3137652);PubMed;ZINC bio:(ZINC00075110 ZINC00075114)	2121794	349.22766	749.6915624999999	9374_sirius_10024	10024
-2802	1	1	1	1	0.35710318001027413	-225.46325426479785	0.9999999999999999	35.11515282572465	C20H26N2O4	[M + H]+	QQQIECGTIMUVDS	InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)	Itopride	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC	2.654881	3792;25273209;71749646	ZINC bio:(ZINC00537874);additional;MeSH:(3792);PubMed;NORMAN:(NS00017269);COCONUT:(CNP0076686);PubChem:(3792 25273209 71749646);CHEBI:(94809);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	120348774	359.19695	530.5115258789062	5081_sirius_5300	5300
-2803	1	1	1	1	0.35706728717748565	-5.1032755065937065	0.9999999999999999	4108.673875730809	C23H42NO7P	[M + H]+	NTBBASCGALPTDC	InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)	1-18:3-lysoPE	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.10000002	25244635;25244636;52925148;90658600;134753565	COCONUT:(CNP0104981);HMDB:(11509);PubChem:(25244635 25244636 52925148 90658600 134753565);PubChem class - bio and metabolites;Biocyc:(CPD-8357);Lipid:(LPE(18:3))	4313843722	476.27792	671.7350362014771	7909_sirius_8401	8401
-2804	1	1	1	1	0.3569522465908424	-60.769997649218524	0.9999999999999999	24.806601507732886	C16H30O8	[M + Na]+	WYKQKFALGCLZSL	InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3	null	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O	-1.0	101843664	COCONUT:(CNP0105636);KNApSAcK:(31265);Natural Products:(UNPD44203);PubChem:(101843664);SuperNatural:(SN00300983)	3178514	373.18405	228.97669921874999	1105_sirius_1135	1135
-2805	1	1	1	2	0.35684288671045383	-399.26112727239087	0.9668341708542715	50.152985554501306	C26H33NO13	[M + H]+	KAGLYCBCVFCTRB	InChI=1S/C26H33NO13/c1-14(28)35-13-21-22(36-15(2)29)23(37-16(3)30)24(38-17(4)31)26(40-21)39-19-7-6-18(12-20(19)33-5)25(32)27-8-10-34-11-9-27/h6-7,12,21-24,26H,8-11,13H2,1-5H3	Oprea1_098846	CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC)OC(=O)C)OC(=O)C)OC(=O)C	0.600000024	3100794;7564359;7564363;7564364;7564368;16396513;16398281;95370469;95370470;98095396;98095397;124894428;124900197;124900198;137967159	COCONUT:(CNP0335076);PubChem:(3100794 7564359 7564363 7564364 7564368 16396513 16398281 95370469 95370470 98095396 98095397 124894428 124900197 124900198 137967159);SuperNatural:(SN00106862 SN00106863);ZINC bio:(ZINC70669921 ZINC70669922)	3153922	568.20332	342.0662890625	2652_sirius_2731	2731
-2806	1	1	1	1	0.35679442905465314	-52.34732716325909	0.9999999999999999	80.14115249693567	C19H26O12	[M + H3N + H]+	VHUNCYDAXJGCLO	InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3	methyl 2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-2.5	10278;5315244;11719269;21770576;102574407;124915617;124915618;124915619;124915620	SuperNatural:(SN00241508 SN00028444 SN00169074);ZINC bio:(ZINC31155511);additional;MeSH:(5315244);PubMed;COCONUT:(CNP0260073);KNApSAcK:(34096);Natural Products:(UNPD109352 UNPD201534 UNPD168200 UNPD27307);PubChem:(10278 5315244 11719269 21770576 102574407 124915617 124915618 124915619 124915620);CHEBI:(139449);Training Set;Biocyc:(CPD-19215)	3729526	464.17703	187.14161613464356	749_sirius_769	769
-2807	1	1	1	1	0.35664797829411965	-94.33124805627257	0.9999999999999999	59.135365817698634	C12H17NO2	[M + H]+	JEJGUIDNYBAPGN	InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3	Methylenedioxydimethylamphetamine	CC(CC1=CC2=C(C=C1)OCO2)N(C)C	2.53096962	551630;16219620;101643493	NORMAN:(NS00017411);COCONUT:(CNP0140450);PubChem:(551630 16219620 101643493);additional;PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8659943490	208.13374	85.71877446219325	532_sirius_543	543
-2808	1	1	1	1	0.3566305644912073	-62.803983259395295	0.9999999999999999	77.8150177543606	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.05	360.86625	2896_sirius_2981	2981
-2809	1	1	1	1	0.35660524280656397	-95.82317416735388	0.9999999999999999	203.00516295111413	C23H28O6	[M + H]+	RTZKSTLPRTWFEV	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3	gomisin N	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	5.0999999	108130;158103;174277;14515706;14515707	SuperNatural:(SN00002191 SN00007461 SN00002190 SN00003104);ZINC bio:(ZINC01531882 ZINC01531911 ZINC02558151 ZINC04214303);additional;MeSH:(108130 158103 174277 14515707);PubMed;COCONUT:(CNP0234923);KNApSAcK:(7216);Natural Products:(UNPD187480 UNPD174842 UNPD114572);PubChem:(108130 158103 174277 14515706 14515707);CHEBI:(5517 132471 4410);KEGG:(C10621 C10555);PubChem class - safety and toxic;Training Set	70836598	401.19633	942.835	11893_sirius_12769	12769
-2810	1	1	1	2	0.3566027578958462	-387.0012253740191	0.9884422110552764	42.64690475503648	C24H31NO12	[M + H]+	ANEVWWQQIQOGEM	InChI=1S/C24H31NO12/c1-3-34-15(27)5-4-10-6-12-13(11-7-14(26)25-8-11)9-35-20(12)22(33-2)19(10)36-24-18(30)16(28)17(29)21(37-24)23(31)32/h6,9,11,16-18,21,23-24,28-32H,3-5,7-8H2,1-2H3,(H,25,26)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)C(O)O)O)O)O)OC)OC=C2C4CC(=O)NC4	-0.137252063	""	COCONUT:(CNP0420612);SuperNatural:(SN00171252)	3145728	526.1919	305.816875	2158_sirius_2215	2215
-2811	1	1	1	1	0.3565938934581436	-341.3742489212763	5.025125628140704E-4	29.26940347216058	C38H40N2O10	[M + H]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	685.27643	384.7771875	3152_sirius_3244	3244
-2812	1	1	1	1	0.356572642383751	-210.96212607525314	0.9994974874371858	36.965338782736545	C31H40N2O7	[M + H]+	ZSLZIGNHUXZOOB	InChI=1S/C31H40N2O7/c1-6-39-25-11-8-22(19-26(25)37-5)28-27(29(34)23-9-10-24(21(4)18-23)40-20(2)3)30(35)31(36)33(28)13-7-12-32-14-16-38-17-15-32/h8-11,18-20,28,34H,6-7,12-17H2,1-5H3	5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione	CCOC1=C(C=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCCN4CCOCC4)OC	4.4000001	3479171;3479172;5838279;5838280;5900691;98321661;98321663;97956717;97956718	PubChem:(3479171 3479172 5838279 5838280 5900691 98321661 98321663 97956717 97956718);PubChem class - safety and toxic	67108866	553.29143	454.0775	3945_sirius_4078	4078
-2813	1	1	2	2	0.35653159045926136	-202.80266992911447	0.9999999999999999	55.46323755063821	C16H21NO5	[M + H]+	HBUAYNBDEBEVJW	InChI=1S/C16H21NO5/c1-10-12-9-14(22-3)13(21-2)8-11(12)6-7-17(10)15(18)4-5-16(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)	Oprea1_233956	CC1C2=CC(=C(C=C2CCN1C(=O)CCC(=O)O)OC)OC	1.0	2812742;6930593;6930594;6930595;6930596	COCONUT:(CNP0050452 CNP0275738);PubChem:(2812742 6930593 6930594 6930595 6930596);SuperNatural:(SN00043545 SN00043546);ZINC bio:(ZINC00152635 ZINC00152636)	3153922	308.14987	357.99625000000003	2849_sirius_2933	2933
-2814	1	1	1	1	0.35645552580956164	-251.78869557979198	0.0	23.20687993553188	C17H25NO6	[M + H]+	VXOBLNCPAAJICO	InChI=1S/C17H25NO6/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)24-8-4-5-18-6-9-23-10-7-18/h11-12H,4-10H2,1-3H3	3-Morpholinopropyl-3,4,5-trimethoxybenzoate	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCOCC2	1.70000005	43267	PubChem class - safety and toxic;PubChem:(43267);PubMed	67108930	340.17611	551.4575	5498_sirius_5760	5760
-2815	1	1	3	3	0.35633798799061656	-34.07355252151059	0.9999999999999999	97.08533936015189	C12H16O8	[M + H]+	YGSIRXHFAUFUEJ	InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3	maltol beta-D-glucopyranoside	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)CO)O)O)O	-1.39999998	5316639;14774603;14774602;22841409;101676883	COCONUT:(CNP0253817 CNP0359991);KNApSAcK:(30712);Natural Products:(UNPD184318);PubChem:(5316639 14774603 14774602 22841409 101676883);SuperNatural:(SN00163400 SN00038321);ZINC bio:(ZINC33830670);additional;Training Set;PubMed	3727442	289.09226	233.19125	1147_sirius_1178	1178
-2816	1	1	1	1	0.356295567647144	-273.77506039126484	0.0	74.14222678581245	C24H27NO6	[M + H]+	WYNCIRMCPKRBFJ	InChI=1S/C24H27NO6/c1-25-10-9-16-12-21-23(31-14-30-21)24(29-4)22(16)18(25)13-17(26)7-5-15-6-8-19(27-2)20(11-15)28-3/h5-8,11-12,18H,9-10,13-14H2,1-4H3	4-(3,4-dimethoxyphenyl)-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)but-3-en-2-one	CN1CCC2=CC3=C(C(=C2C1CC(=O)C=CC4=CC(=C(C=C4)OC)OC)OC)OCO3	3.29999995	1773829;1773830;3338599;5797345;7002337;7002338	COCONUT:(CNP0367314);PubChem:(1773829 1773830 3338599 5797345 7002337 7002338);SuperNatural:(SN00094776 SN00094777);ZINC bio:(ZINC20111947 ZINC20111949)	3153922	426.19226	450.21625	3886_sirius_4013	4013
-2817	1	1	1	1	0.3562485933148615	-216.71380171794047	0.9999999999999999	153.39396980507945	C21H35NO2	[M + H]+	QMMWRYRRTSIBHU	InChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,18,23H,3-10,15-17H2,1-2H3,(H,22,24)	N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodecanamide	CCCCCCCCCC(C)CC(=O)NCCC1=CC=C(C=C1)O	6.69999981	16091484	COCONUT:(CNP0298042);Natural Products:(UNPD82303);PubChem:(16091484);SuperNatural:(SN00366637);PubMed	3178562	334.27451	800.8275	9956_sirius_10663	10663
-2818	1	2	1	3	0.3559213550418446	-90.58194079450283	0.03266331658291457	52.55352277006473	C25H44NO7P	[M + H]+	JPNPIRVRGLGTRE	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h3-4,6-7,9-10,12-13,24,27H,2,5,8,11,14-23,26H2,1H3,(H,29,30)	Lysophosphatidylethanolamine(20:4n3/0:0)	CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.5	53480952;138187816	COCONUT:(CNP0001942);HMDB:(11518);PubChem:(53480952 138187816);CHEBI:(72742);PubChem class - bio and metabolites	18874410	502.29318	908.5078125	11346_sirius_12158	12158
-2819	1	1	1	1	0.35581336537920655	-175.58925398399396	0.9999999999999999	80.4224122389907	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15492	511.44390625	4689_sirius_4880	4880
-2820	1	1	1	1	0.35576315935508607	-419.16791440644135	0.9984924623115577	96.03552820304226	C26H43NO11	[M + H]+	FBGHXNNNCWRJJE	InChI=1S/C26H43NO11/c1-13-14(2)38-26(33-6,11-16(13)28)21(30)23(31)27-24-20-19(34-12-35-24)22(32-5)25(3,4)17(37-20)10-15-8-7-9-18(29)36-15/h13-15,17-22,24,29-30H,7-12H2,1-6H3,(H,27,31)	null	CC1C(OC(CC1=O)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(O4)O)(C)C)OC)OCO2)O)OC)C	0.914513946	""	COCONUT:(CNP0237762);Natural Products:(UNPD30033);SuperNatural:(SN00322558)	3178496	546.29267	388.2475	3191_sirius_3284	3284
-2821	1	1	1	1	0.3556547039367644	-151.08907997253007	0.9999999999999999	80.80690597400374	C20H28O13	[M + H3N + H]+	DZRVGBRAMLSZDQ	InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3	Primeverin	COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-2.5	3038513;12305731	COCONUT:(CNP0330619);Natural Products:(UNPD95197);PubChem:(3038513 12305731);SuperNatural:(SN00039596);ZINC bio:(ZINC67902547);additional;PubChem class - safety and toxic;Training Set	70836226	494.18785	216.8778125	976_sirius_1003	1003
-2822	1	1	1	1	0.35539181013975657	-82.69400468968956	0.9999999999999999	20.19781827808381	C17H27NO3	[M + H]+	RGOVYLWUIBMPGK	InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)	Nonivamida	CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	4.19999981	2998;69091229;138396019	HMDB:(29846);PubChem class - food;SuperNatural:(SN00156428);ZINC bio:(ZINC01697652);additional;MeSH:(2998);PubMed;NORMAN:(NS00002166);COCONUT:(CNP0188271);Natural Products:(UNPD101157);PubChem:(2998 69091229 138396019);CHEBI:(46936);PubChem class - bio and metabolites;PubChem class - safety and toxic;PubChem class - drug;Biocyc:(CPD-9183)	255633518	294.20709	492.97375	4435_sirius_4600	4600
-2823	1	1	1	1	0.35529226303913736	-38.312034627626026	0.9999999999999999	156.7036023056699	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18078	610.978984375	6636_sirius_7006	7006
-2824	1	1	1	1	0.3551481272197873	-289.53886033805566	0.9999999999999999	38.330077451803646	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.23103	794.2400982666015	9899_sirius_10598	10598
-2825	1	1	1	1	0.3550139441803047	-173.43691183844328	0.9999999999999999	71.30345381677924	C13H19NO4	[M + H]+	WONQRVASZHJNFS	InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)	4-(2-Hydroxy-3-isopropylaminopropoxy)benzoic Acid-d7	CC(C)NCC(COC1=CC=C(C=C1)C(=O)O)O	1.32684088	12540204;29981636;29981639;71749049	NORMAN:(NS00003532);PubChem:(12540204 29981636 29981639 71749049);PubMed	262210	254.13892	241.56046874999998	1233_sirius_1265	1265
-2826	1	1	1	2	0.35500848806812535	-347.25585034071486	0.9135678391959801	63.97998155446795	C26H37NO8	[M + H]+	OHCQINPQLKQWBV	InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3	null	CC(=CCC1=C(C=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)OC4C(C(C(C(O4)CO)O)O)O)C	2.46945167	""	COCONUT:(CNP0210959);Natural Products:(UNPD144638);SuperNatural:(SN00318241)	3178496	492.25955	296.345	1986_sirius_2038	2038
-2827	1	1	1	1	0.3549754818776825	-84.8643344610608	0.9999999999999999	40.458329056655366	C24H30O7	[M + K]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	469.163	712.61171875	8754_sirius_9337	9337
-2828	1	1	1	1	0.3548788329144805	-196.7574276306016	0.9999999999999999	45.72251182862896	C15H19NO4	[M + Na]+	TZXHQWBYPAYWEV	InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2	4-(3,4-Methylenedioxyphenyl)-1-morpholino-3-buten-2-ol	C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O	1.20000005	47971;6434909;24840261	PubChem:(47971 6434909 24840261);PubChem class - safety and toxic	67108866	300.1214	466.34625	4092_sirius_4234	4234
-2829	1	1	1	1	0.3548568243338135	-130.3438925179681	0.9999999999999999	61.21436699605378	C14H17NO2	[M + H]+	LAPTWLCIZWFMJK	InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3	1-(m-Methoxycinnamoyl)pyrrolidine	COC1=CC=CC(=C1)C=CC(=O)N2CCCC2	2.29999995	595057;5373710;97305726	COCONUT:(CNP0238504);HMDB:(38839);Natural Products:(UNPD158048 UNPD218033);PubChem:(595057 5373710 97305726);SuperNatural:(SN00226915);ZINC bio:(ZINC14504899);PubChem class - bio and metabolites	19963914	232.13338	438.35153409391637	3722_sirius_3842	3842
-2830	1	1	1	1	0.3547514906135536	-61.320237301265806	0.9999999999999999	108.09866266956375	C16H26O8	[M + H3N + H]+	QZIOPOIUZGGXKI	InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate	CC(=CCO)CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	-0.200000003	14635445	COCONUT:(CNP0277214);Natural Products:(UNPD132224 UNPD165048);PubChem:(14635445);SuperNatural:(SN00029383 SN00234976);ZINC bio:(ZINC31162994);additional;Training Set	3727362	364.19693	355.03140625000003	2809_sirius_2892	2892
-2831	1	1	1	3	0.3547490589900065	-17.03615639439097	0.9999999999999999	69.13581810107507	C12H23O14P	[M + H]+	LABSPYBHMPDTEL	InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)	trehalose phosphate	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O	-5.80000019	1144;122336;444691;11177667;17754190;25246105;46936379;57468091;57468092;68099456;68397077;70905911;90657831;90657832;90806488;132934362	HMDB:(1124);SuperNatural:(SN00334820);ZINC bio:(ZINC04228300 ZINC38664847 ZINC38664849 ZINC38664850 ZINC38664852);additional;MeSH:(122336 25246105);Plantcyc:(TREHALOSE-6P);PubMed;COCONUT:(CNP0083264 CNP0174607);KNApSAcK:(7451);Natural Products:(UNPD136581);PubChem:(1144 122336 444691 11177667 17754190 25246105 46936379 57468091 57468092 68099456 68397077 70905911 90657831 90657832 90806488 132934362);CHEBI:(58429 18283);PubChem class - bio and metabolites;KEGG:(C00689);YMDB:(137);Training Set;Biocyc:(CPD-16162 SMA-0000310 TREHALOSE-6P)	20703614	423.091	60.98625	164_sirius_172	172
-2832	1	1	1	1	0.35474890091309746	-153.18779064609583	0.9999999999999999	123.54280725113522	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29012	816.493808517456	10124_sirius_10844	10844
-2833	1	1	1	1	0.35459705497284916	-176.0014451486973	0.9999999999999999	77.60652917134726	C15H8O7	[M + H]+	ZJXVNNSMRGTDBI	InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	Emodic acid	C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O	1.89999998	361510	COCONUT:(CNP0138605 CNP0388349);Natural Products:(UNPD109351);PubChem:(361510);SuperNatural:(SN00006163 SN00354930);CHEBI:(93655);ZINC bio:(ZINC03977762);additional;Training Set;PubMed;KEGG Mine	8593662050	301.03488	305.5558984375	2152_sirius_2209	2209
-2834	1	2	1	1	0.3545159416574127	-377.24603018945936	0.9999999999999999	99.22304316295482	C18H29NO12	[M + H]+	UVJJPEOVVIRPDY	InChI=1S/C18H29NO12/c1-6-9(21)11(23)13(25)15(28-6)29-7-2-3-18(4-7,17(19)27)31-16-14(26)12(24)10(22)8(5-20)30-16/h2-3,6-16,20-26H,4-5H2,1H3,(H2,19,27)	null	CC1C(C(C(C(O1)OC2CC(C=C2)(C(=O)N)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	-3.90128183	""	COCONUT:(CNP0152539);Natural Products:(UNPD77277);SuperNatural:(SN00356868)	3178496	452.17706	124.35135418509455	591_sirius_605	605
-2835	1	1	2	2	0.35443980595226754	-36.235815541862024	0.9999999999999999	165.0126725965158	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.18555	632.8000024855137	7114_sirius_7527	7527
-2836	1	1	1	1	0.3544139591984401	-309.13924978123634	0.0010050251256281408	28.666823855158746	C24H30N2O6	[M + H]+	GLBWBVLCGWIKCB	InChI=1S/C24H30N2O6/c1-13-14(2)23(29)31-21-16-5-8-24(3,4)32-17(16)11-18(20(13)21)30-12-19(27)26-9-6-15(7-10-26)22(25)28/h11,15H,5-10,12H2,1-4H3,(H2,25,28)	1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-4-carboxamide	CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)N4CCC(CC4)C(=O)N)(C)C)C	2.0	16406654	COCONUT:(CNP0366720);PubChem:(16406654);SuperNatural:(SN00081546);ZINC bio:(ZINC08876971);additional;Training Set;PubMed	3694658	443.21831	345.97875	2693_sirius_2773	2773
-2837	1	1	1	1	0.3543913690071909	-6.512736382240809	0.9999999999999999	73.71828230357954	C18H36O	[M + H]+	ALSTYHKOOCGGFT	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3	Atalco O	CCCCCCCCC=CCCCCCCCCO	7.01259184	8927;5284499;5367665;10516563;16104442;16104444;21627505;57332500;89825553	HMDB:(29632);PubChem class - food;SuperNatural:(SN00285487 SN00132170);ZINC bio:(ZINC08214634);additional;HSDB:(143-28-2);MeSH:(5284499);PubMed;NORMAN:(NS00046842 NS00008625);COCONUT:(CNP0282006);Natural Products:(UNPD102736 UNPD65480);PubChem:(8927 5284499 5367665 10516563 16104442 16104444 21627505 57332500 89825553);YMDB Mine;CHEBI:(73504);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	43171766894	269.28414	1034.575	13063_sirius_14095	14095
-2838	1	7	1	1	0.3543178102691607	-160.7799892307488	0.9999999999999999	206.9661957973179	C25H39NO	[M + K]+	UJZGATBJRUSNIV	InChI=1S/C25H39NO/c1-6-26-20-10-12-24-15-25(24)14-13-22(4)19(17(3)27)9-11-23(22,5)21(25)8-7-18(24)16(20)2/h9,16,18,20-21,26H,6-8,10-15H2,1-5H3	null	CCNC1CCC23CC24CCC5(C(=CCC5(C4CCC3C1C)C)C(=O)C)C	5.12792587	""	COCONUT:(CNP0322598);Natural Products:(UNPD84279);SuperNatural:(SN00331271)	3178496	408.26674	708.8463333129883	8626_sirius_9198	9198
-2839	1	1	1	1	0.3542721569916237	-118.26143568554735	0.9984924623115577	32.569386533818495	C19H21NO4	[M - H2O + H]+	GMLREHXYJDLZOU	InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3	3-Acetylmorphine	CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1	1.86813688	526469;180473;5748236;5462504;10496588;21309495;58840858;90802370;118701638;118245125	SuperNatural:(SN00213944);ZINC bio:(ZINC04102201);additional;MeSH:(5462504);PubMed;NORMAN:(NS00018440);COCONUT:(CNP0034410);PubChem:(526469 180473 5748236 5462504 10496588 21309495 58840858 90802370 118701638 118245125);CHEBI:(1445);KEGG:(C11778);PubChem class - safety and toxic;Training Set	71065958	310.14439	312.9141737003648	2246_sirius_2305	2305
-2840	1	2	1	2	0.35413954978187134	-212.68918132671095	0.9793969849246232	50.55367037231146	C16H21NO5	[M + Na]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	330.13184	507.510625	4621_sirius_4808	4808
-2841	1	1	1	1	0.3540762350587235	-95.31538068194621	0.9999999999999999	43.6646583337155	C20H25NO3	[M + H]+	XQYXXQQJMLGSBS	InChI=1S/C20H25NO3/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1	Oprea1_296180	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC)C	3.4000001	821364;821365;2752261;3818636;16398328	COCONUT:(CNP0295113 CNP0345975);KNApSAcK:(27424);Natural Products:(UNPD184321);PubChem:(821364 821365 2752261 3818636 16398328);SuperNatural:(SN00044941 SN00044940);ZINC bio:(ZINC00338168 ZINC00338169);KEGG Mine	8593121298	328.19128	318.8874184373938	2330_sirius_2398	2398
-2842	1	1	1	1	0.35404477905452575	-183.24427481312406	0.9999999999999999	33.53639659519419	C16H21NO5	[M + Na]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	330.13177	456.40110778808594	3981_sirius_4116	4116
-2843	1	1	1	1	0.3537727953885501	-204.6504609554564	0.9999999999999999	196.68508176018784	C19H28O8	[M + H]+	DDMIPYQLIZVPJH	InChI=1S/C19H28O8/c1-10-4-5-19(27-10)11(6-12(21)7-18(19,2)3)9-25-17-16(24)15(23)14(22)13(8-20)26-17/h4-6,10,13-17,20,22-24H,7-9H2,1-3H3	(2S,5S)-2,6,6-trimethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1-oxaspiro[4.5]deca-3,9-dien-8-one	CC1C=CC2(O1)C(=CC(=O)CC2(C)C)COC3C(C(C(C(O3)CO)O)O)O	-1.20000005	11560039	COCONUT:(CNP0298638);Natural Products:(UNPD170889 UNPD103576);PubChem:(11560039);SuperNatural:(SN00233820 SN00289235);MeSH:(11560039);PubMed	3178566	385.18629	296.68779861450196	1989_sirius_2041	2041
-2844	1	1	1	1	0.35357677374429025	-77.43664879261529	0.9999999999999999	109.42220982259319	C20H20O5	[M + H]+	QFUXQRHAJWXPGP	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3	(+)-zuonin A	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	4.0999999	234441;338287;442873;12310040;12310041;11175182;51381166;51406927;51406928;102004863;101415308	COCONUT:(CNP0253717);KNApSAcK:(2605);Natural Products:(UNPD165210 UNPD120881 UNPD9422 UNPD47588 UNPD112369 UNPD153642 UNPD60334);PubChem:(234441 338287 442873 12310040 12310041 11175182 51381166 51406927 51406928 102004863 101415308);SuperNatural:(SN00156197 SN00011389 SN00237407 SN00002443 SN00011388 SN00270651 SN00157228 SN00011387);CHEBI:(24);ZINC bio:(ZINC01666393 ZINC04777667 ZINC04777668 ZINC04777669);MeSH:(338287);KEGG:(C10616);PubMed	3187062	341.13812	574.1637499999999	5925_sirius_6229	6229
-2845	1	1	1	1	0.35357342282684195	-329.8471839340591	0.9999999999999999	50.76012025271199	C27H29NO10	[M + H]+	STQGQHZAVUOBTE	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3	Cerubidin	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O	0.786144674	2958;30323;125250;667417;151335;151540;153301;153753;153754;450686;3085107;3927086;5748660;7067174;6604373;12110161;12309094;12309097;12309099;12309103;12309105;12309108;12309109;12309111;12309112;12309113;12309116;12309118;12309120;9893112;19765010;16211936;22832413;22832414;23422433;42052109;40467139;40467141;40467143;40467145;45038773;45489015;44784715;49771316;44358939;49827464;51536970;51398303;53298589;57676192;58789985;58831557;58831567;59867604;58076487;66604980;68028949;69775500;69775503;67939052;70556422;70791141;73759868;71315193;92029381;118246605;124542670;124770843;122387762;129010236;134555886;133611885;133687910;134694624	HMDB:(14832);SuperNatural:(SN00003582 SN00003581 SN00336491 SN00003583 SN00309203 SN00327916 SN00003580 SN00381815);ZINC bio:(ZINC03830631 ZINC03830632 ZINC03830633 ZINC03830634 ZINC03917708 ZINC03995931);additional;HSDB:(20830-81-3);MeSH:(2958 30323 125250 153753 12309097 12309113);PubMed;NORMAN:(NS00003308);COCONUT:(CNP0049090 CNP0221000);KNApSAcK:(43440);Natural Products:(UNPD47703 UNPD100193 UNPD105685 UNPD183774);PubChem:(2958 30323 125250 667417 151335 151540 153301 153753 153754 450686 3085107 3927086 5748660 7067174 6604373 12110161 12309094 12309097 12309099 12309103 12309105 12309108 12309109 12309111 12309112 12309113 12309116 12309118 12309120 9893112 19765010 16211936 22832413 22832414 23422433 42052109 40467139 40467141 40467143 40467145 45038773 45489015 44784715 49771316 44358939 49827464 51536970 51398303 53298589 57676192 58789985 58831557 58831567 59867604 58076487 66604980 68028949 69775500 69775503 67939052 70556422 70791141 73759868 71315193 92029381 118246605 124542670 124770843 122387762 129010236 134555886 133611885 133687910 134694624);CHEBI:(41977 94798 94265 64677 91818);PubChem class - bio and metabolites;KEGG:(C01907);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13962)	121432958	528.18685	606.9242187499999	6532_sirius_6892	6892
-2846	1	1	1	1	0.3535443006423758	-216.27651773097898	0.9999999999999999	124.97587275537312	C19H21NO6	[M + H]+	OWEDAMDWUSCDJX	InChI=1S/C19H21NO6/c1-11-12(2)19(24)26-16-9-14(3-4-15(11)16)25-10-17(21)20-7-5-13(6-8-20)18(22)23/h3-4,9,13H,5-8,10H2,1-2H3,(H,22,23)	1-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylate	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)C(=O)O)C	1.70000005	1771401;1771402	COCONUT:(CNP0126821 CNP0305546);PubChem:(1771401 1771402);SuperNatural:(SN00057617);ZINC bio:(ZINC02116764);additional;Training Set;PubMed	3694658	360.14449	680.310791015625	8116_sirius_8634	8634
-2847	1	1	1	1	0.353531563522459	-155.6316161650641	0.9999999999999999	166.78575145168114	C22H24O7	[M + H]+	OAOGZAWORNOYEF	InChI=1S/C22H24O7/c1-6-7-22-10-16(25-4)18(23)20(26-5)21(22)29-12(2)17(22)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-10,12,17H,1,7,11H2,2-5H3	null	CC1C(C2(C=C(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC4=C(C(=C3)OC)OCO4	3.57908916	""	COCONUT:(CNP0159409);KNApSAcK:(593);Natural Products:(UNPD3237 UNPD68010);SuperNatural:(SN00324570 SN00277116)	3178512	401.15977	578.3289892578125	5983_sirius_6297	6297
-2848	1	1	1	1	0.35350928726917213	-20.915193100432205	0.9999999999999999	32.65906298998896	C22H46O7	[M + H3N + H]+	GLGQRQQFWLTGES	InChI=1S/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3	Deceth-6	CCCCCCCCCCOCCOCCOCCOCCOCCOCCO	3.21193814	165293	PubChem class - safety and toxic;PubChem:(165293);PubChem class - bio and metabolites	83886082	440.35898	774.9934375	9673_sirius_10344	10344
-2849	1	1	1	1	0.35348590463784824	-122.68331481579372	0.9999999999999999	62.17085020267755	C13H13NO2	[M + H]+	NFZJMRAKWPGACP	InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2	AmbscPOD_75/0401	C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2	1.89954567	763253;763255	COCONUT:(CNP0277712);Natural Products:(UNPD16260);PubChem:(763253 763255);PubMed	2129986	216.10234	389.960625	3218_sirius_3314	3314
-2850	1	1	1	1	0.3534617748273694	-471.98645850578015	0.4723618090452262	18.86957875894253	C29H41NO9	[M + Na]+	ZRESJBQBTZQTHG	InChI=1S/C29H41NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-14,22,24-25,33-34H,5-12,15-17H2,1-4H3	(3beta)-O~3~-[(2r)-2,6-Dihydroxy-2-(2-Methoxy-2-Oxoethyl)-6-Methylheptanoyl]cephalotaxine	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C(CC23C1C4=CC5=C(C=C4CCN2CCC3)OCO5)OC)O)O	2.29999995	25229548	PubChem:(25229548);PubChem class - bio and metabolites	16777218	570.26612	580.24	6043_sirius_6368	6368
-2851	1	1	1	1	0.35343904696363565	-322.46209911537284	0.9999999999999999	60.6782748225236	C19H23NO4	[M + H]+	WAZAVKPTHRLEBU	InChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2	2-Piperonyliden-6-morpholinomethyl-cyclohexanon	C1CC(C(=O)C(=CC2=CC3=C(C=C2)OCO3)C1)CN4CCOCC4	2.5	3053410;6447001;20384259	PubChem:(3053410 6447001 20384259);PubChem class - safety and toxic	67108866	330.17087	521.04875	4900_sirius_5106	5106
-2852	1	1	1	1	0.3533770152285298	-142.80153684810548	0.9999999999999999	23.572283257840283	C16H17NO5	[M + Na]+	RZTXFCPQEOFMDN	InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC=CC2=O	1.60000002	53494929;76047319;101958491	COCONUT:(CNP0321368);MeSH:(101958491);Natural Products:(UNPD202741);PubChem:(53494929 76047319 101958491);PubMed	2129990	326.1007	442.84587799787516	3826_sirius_3951	3951
-2853	1	1	1	1	0.3531556617674327	-51.383213839534164	0.9999999999999999	70.78177680527494	C21H22O7	[M + H3N + H]+	DZBHCHXEAGTVGF	InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3	null	COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4	3.4000001	10894475;10045680;11176633;101353301	COCONUT:(CNP0151000);Natural Products:(UNPD98831 UNPD70092);PubChem:(10894475 10045680 11176633 101353301);SuperNatural:(SN00253556 SN00368709);PubMed;KEGG Mine	8593113154	404.1714	538.46359375	5262_sirius_5496	5496
-2854	1	1	1	1	0.3530740472036177	-201.76399111748842	0.9999999999999999	75.57296878382387	C34H44O17	[M + H3N + H]+	SKHXWTZVUNRBIS	InChI=1S/C34H44O17/c1-16-30(50-23(38)11-6-17-2-7-19(35)8-3-17)31(51-33-27(42)24(39)21(37)14-46-33)29(44)34(48-16)47-15-22-25(40)26(41)28(43)32(49-22)45-13-12-18-4-9-20(36)10-5-18/h2-11,16,21-22,24-37,39-44H,12-15H2,1H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)OC4C(C(C(CO4)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O	-0.495535791	""	COCONUT:(CNP0209426);Natural Products:(UNPD28127 UNPD137566 UNPD64258);SuperNatural:(SN00363608 SN00255518 SN00280027);KEGG Mine	8593113088	742.29254	366.1627734375	2955_sirius_3040	3040
-2855	1	1	2	2	0.3529072505664114	-36.755968896200244	0.9999999999999999	157.98251845198115	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18092	616.5741943359375	6744_sirius_7126	7126
-2856	1	1	3	3	0.352877047947122	-279.42815053138537	0.9999999999999999	91.4343808312898	C28H41NO5	[M - H2O + H]+	XHAKOHYMDHWIIT	InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32)	N-(1,3-benzodioxol-5-ylmethyl)-15-hydroxy-9-oxoprost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCC2=CC3=C(C=C2)OCO3)O	5.19999981	3849403;16396674;71964340	COCONUT:(CNP0179960);PubChem:(3849403 16396674 71964340);SuperNatural:(SN00086348);ZINC bio:(ZINC12659106)	3153922	454.29576	742.8175	9261_sirius_9900	9900
-2857	1	1	1	1	0.3528513285910581	-191.31613157098266	0.9999999999999999	88.54065380994795	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26544	710.88375	8705_sirius_9285	9285
-2858	1	1	1	1	0.35265317009260416	-62.67719011898153	0.9999999999999999	89.02673661195281	C14H12O4	[M + H]+	RZEQCWOSRBVTLN	InChI=1S/C14H12O4/c1-16-12-6-10(7-13-14(12)18-8-17-13)9-3-2-4-11(15)5-9/h2-7,15H,8H2,1H3	3''-Hmmdb	COC1=CC(=CC2=C1OCO2)C3=CC(=CC=C3)O	3.0	126216	COCONUT:(CNP0352984);Natural Products:(UNPD134710);PubChem:(126216);SuperNatural:(SN00036402);ZINC bio:(ZINC05999042);MeSH:(126216);Training Set;PubMed	3203142	245.08119	709.9962499999999	8680_sirius_9257	9257
-2859	1	1	1	1	0.3526070641993396	-36.76231477556652	0.9999999999999999	93.78837313291692	C18H21NO3	[M + H]+	BOKVLBSSPUTWLV	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3	Spectrum_000537	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC	3.0	440584;440595;2752274;6971065;6971067;10859591	HMDB:(60319);SuperNatural:(SN00118979 SN00118980);ZINC bio:(ZINC00895617 ZINC00895668);additional;Plantcyc:(CPDIO2-8 R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PubMed;COCONUT:(CNP0076471 CNP0181011);KNApSAcK:(25268);Natural Products:(UNPD48953 UNPD85021);PubChem:(440584 440595 2752274 6971065 6971067 10859591);CHEBI:(57755 17041 16387 57993);PubChem class - bio and metabolites;KEGG:(C05176 C05243);Training Set;Biocyc:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE)	20638074	300.16015	251.11003910365307	1337_sirius_1371	1371
-2860	1	1	3	3	0.352450532604691	-49.885244406290525	0.9999999999999999	167.99654968276093	C13H20O3	[M - H2O + H]+	KPQMCAKZRXOZLB	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3	Vomifoliol	CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C	0.5	439566;440244;5280462;5280654;5460369;10537120;12444927;11229837;11816951;71587541;71587542;76959092;101406421;101482402;101482403;131616066;137705650	PubChem class - food;SuperNatural:(SN00006884 SN00006885 SN00006886 SN00006863);ZINC bio:(ZINC04095719 ZINC04096338 ZINC04096339 ZINC04096340);MeSH:(440244 5280462 5280654 11816951 137705650);PubMed;COCONUT:(CNP0229898);KNApSAcK:(29834);Natural Products:(UNPD37747 UNPD222030 UNPD95592 UNPD128787 UNPD225670 UNPD212079);PubChem:(439566 440244 5280462 5280654 5460369 10537120 12444927 11229837 11816951 71587541 71587542 76959092 101406421 101482402 101482403 131616066 137705650);YMDB Mine;CHEBI:(49164 49162 49156 49160 49158 49161 28258);KEGG:(C04166 C01760);Training Set;Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONOL)	34497161590	207.13812	264.02330376951113	1508_sirius_1546	1546
-2861	1	1	1	1	0.35242491688767374	-536.1402966756879	0.9994974874371858	173.74239008932838	C38H53N3O	[M + H]+	RFYBNZZLVSVCNB	InChI=1S/C38H53N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-41-34-25-20-19-24-32(34)38(2,3)36(41)30-40-37-31-23-22-28-39-33(31)26-27-35(37)42/h19-20,22-28,30H,4-18,21,29H2,1-3H3	5-[(3,3-dimethyl-1-octadecylindol-2-ylidene)methylimino]quinolin-6-one	CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CN=C3C4=C(C=CC3=O)N=CC=C4)(C)C	12.3000002	4664749;6179796;124287553;136696011	PubChem:(4664749 6179796 124287553 136696011);COCONUT:(CNP0265866)	2097154	568.42619	995.6098181655816	12684_sirius_13679	13679
-2862	1	1	1	1	0.352280575799259	-119.24816697589526	0.9999999999999999	185.07972525453994	C14H16O4	[M + H]+	QPLOCASDJXLMMD	InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3	null	CC=CC=CC(=O)C1=C(C=C(C(=C1)CO)OC)O	2.4000001	139585248	PubChem:(139585248);COCONUT:(CNP0364122)	2097154	249.1125	374.60271484375	3048_sirius_3136	3136
-2863	1	1	1	5	0.3520284087282143	-813.4912520677082	0.2733668341708542	96.65547465277828	C40H65N3O10	[M + H]+	KDVWBMUVRPDBHJ	InChI=1S/C40H65N3O10/c1-22(44)20-41-21-25-24-18-29(36(48)43-13-14-43)42-35(47)33(24)53-32(25)34(46)39(4,49)31-9-12-40(50)27-19-30(45)28-17-23(52-16-6-15-51-5)7-10-37(28,2)26(27)8-11-38(31,40)3/h19,22-26,28-29,31-35,41-42,44,46-47,49-50H,6-18,20-21H2,1-5H3/p+1	null	CC(C[NH2+]CC1C2CC(NC(C2OC1C(C(C)(C3CCC4(C3(CCC5C4=CC(=O)C6C5(CCC(C6)OCCCOC)C)C)O)O)O)O)C(=O)N7CC7)O	0.0	""	COCONUT:(CNP0042518 CNP0232174);SuperNatural:(SN00172022)	3145728	748.47629	937.3333814785556	11834_sirius_12703	12703
-2864	1	1	3	3	0.3520221283030314	-10.587171777061867	0.9999999999999999	76.35682727519473	C22H24O7	[M - H2O + H]+	UTPBMRNHPNUBLT	InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC	2.79999995	26193979;26193981;26193983;26193984;24150657;51694258;51694259;100854209;124870925;124870926;124870927;137705832	COCONUT:(CNP0349065);PubChem:(26193979 26193981 26193983 26193984 24150657 51694258 51694259 100854209 124870925 124870926 124870927 137705832);SuperNatural:(SN00036993 SN00020799 SN00034117 SN00020800 SN00036992 SN00034116);ZINC bio:(ZINC14641300 ZINC14641306 ZINC14641309 ZINC14641311 ZINC35465076 ZINC35465079);additional;Training Set	3694594	383.14966	624.1370703125	6903_sirius_7298	7298
-2865	1	1	2	2	0.35170629138323617	-120.48181370785758	0.9999999999999999	57.95381705522684	C21H34O12	[M + H3N + H]+	VIXQFJQKGSXGLS	InChI=1S/C21H34O12/c1-3-9(2)18(28)33-19-14-11(4-13(24)21(14,29)8-23)10(6-30-19)7-31-20-17(27)16(26)15(25)12(5-22)32-20/h6,9,11-17,19-20,22-27,29H,3-5,7-8H2,1-2H3	null	CCC(C)C(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O	-2.0	10624478;101938461	COCONUT:(CNP0240756);Natural Products:(UNPD42458);PubChem:(10624478 101938461)	2129922	496.23925	294.8325	1957_sirius_2009	2009
-2866	1	1	1	1	0.35161882677713346	-70.16285632271205	0.9999999999999999	46.009701789599724	C22H32O12	[M + H3N + H]+	WXQNHYCVTYUIEE	InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3	null	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.29999995	10390778	COCONUT:(CNP0170550);Natural Products:(UNPD138551);Training Set;PubChem:(10390778);SuperNatural:(SN00353631)	3194882	506.22372	356.29437499999995	2840_sirius_2924	2924
-2867	1	2	1	2	0.3515147864263931	-136.36581865442025	0.39597989949748746	45.17140684362378	C16H12N2O6	[M + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	329.07782	75.65	490_sirius_501	501
-2868	1	1	1	1	0.3514380421860609	-74.25088364789397	0.9999999999999999	121.16469271576281	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26401	901.4171557067334	11259_sirius_12063	12063
-2869	1	1	1	1	0.3514169556585608	-150.25587849000283	0.9999999999999999	45.33434808290213	C15H17NO4	[M + H]+	YZEYXUODTOBXBK	InChI=1S/C15H17NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9H,5-8,10-11H2	1-(3,4-Methylenedioxyphenyl)-4-morpholino-1-buten-3-one	C1COCCN1CC(=O)C=CC2=CC3=C(C=C2)OCO3	1.4773922	47967;6434905	PubChem:(47967 6434905);PubChem class - safety and toxic	67108866	276.12361	788.144375	9847_sirius_10543	10543
-2870	1	1	1	1	0.3513967480118042	-124.57975550301589	0.9999999999999999	116.6063868127153	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.16022	645.6988112872839	7399_sirius_7845	7845
-2871	1	1	1	1	0.3513635869963191	-151.39033165924536	0.9999999999999999	74.95937643463034	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.14982	252.76	1349_sirius_1383	1383
-2872	1	1	1	1	0.3512057927182045	-284.12366748815145	0.9984924623115576	35.04060956984843	C27H37NO16	[M + H]+	JEKOGXYPZLTPCU	InChI=1S/C27H37NO16/c29-7-13-17(33)20(36)22(38)26(41-13)43-15-9-40-25(28-6-10(5-16(31)32)11-3-1-2-4-12(11)28)24(19(15)35)44-27-23(39)21(37)18(34)14(8-30)42-27/h1-4,6,13-15,17-27,29-30,33-39H,5,7-9H2,(H,31,32)	null	C1C(C(C(C(O1)N2C=C(C3=CC=CC=C32)CC(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-3.9000001	75368800	COCONUT:(CNP0203005);Training Set;PubChem:(75368800);additional	2637826	632.21969	280.24875000000003	1724_sirius_1768	1768
-2873	1	1	1	1	0.3511960382838349	-49.576210654746106	0.9999999999999999	89.70503837348961	C25H45NO	[M + H]+	TTZBCLRAHANIFC	InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h16-17,19,22H,2-15,18,20-21,23-24H2,1H3	null	CCCCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	9.5	12575247;131751242	COCONUT:(CNP0259392);HMDB:(32001);Natural Products:(UNPD171053);PubChem:(12575247 131751242);SuperNatural:(SN00228283);PubChem class - bio and metabolites	19955722	376.35816	908.7790625	11340_sirius_12152	12152
-2874	1	1	1	1	0.35115021724347956	-256.59633287971815	0.9999999999999999	60.3123623958263	C18H25NO4	[M - H2O + H]+	GEEPNTZOILYESY	InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3	Oprea1_061369	COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC	1.89999998	802312	COCONUT:(CNP0394184);PubChem:(802312);SuperNatural:(SN00044807);PubMed;ZINC bio:(ZINC00309925)	3153986	302.1756	495.6925	4495_sirius_4665	4665
-2875	1	1	1	1	0.3508622160465494	-174.19792949134876	0.9999999999999999	72.80097461029092	C17H19NO5	[M + H]+	LUPVYLXDMAVPDR	InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)	N-Piperoylvaline	CC(C)C(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.0	24847652;44149074;49863304	PubChem class - safety and toxic;PubChem:(24847652 44149074 49863304);PubMed	67108930	318.13419	465.08296874999996	4089_sirius_4231	4231
-2876	1	2	1	1	0.3508095010282333	-16.6071768506482	0.9999999999999999	86.70658094302179	C14H20O8	[M + H3N + H]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	334.15007	166.02522691902755	624_sirius_639	639
-2877	1	1	1	1	0.3507127809184559	-199.95159845358802	0.9999999999999999	98.83189492022359	C28H45NO3	[M + H]+	MIMKTVPFFMZJLS	InChI=1S/C28H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,21-23,30H,3-6,9,12-20,24H2,1-2H3,(H,29,31)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-11,14-eicosadienamide (Z,Z)-	CCCCCC=CCC=CCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	8.5	20265101;24837766;54074094	PubChem:(20265101 24837766 54074094);PubChem class - safety and toxic	67108866	444.34755	986.89625	12581_sirius_13552	13552
-2878	1	1	1	4	0.3506975757353144	-306.78212868370895	0.3155778894472362	35.89382708571517	C15H25N7O5	[M + H]+	DDAQUAHJJIMACF	InChI=1S/C15H25N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4,6-8,10-11,14,21,23-24H,1-3,5,16-17H2,(H,25,26)(H2,18,19,20)	null	C1NC2=C(N=CN=C2N1C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N	-4.5999999	139592340	EcoCyc Mine;PubChem:(139592340);PubChem class - bio and metabolites	17196646402	384.20053	539.86375	5282_sirius_5518	5518
-2879	1	1	1	1	0.35065317646297656	-427.1309985957796	0.9999999999999999	33.10125600700441	C30H36N2O9	[M + H]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	569.25015	463.410625	4055_sirius_4194	4194
-2880	1	1	1	1	0.35061133737755923	-519.4522926676337	0.3487437185929649	49.17019178008607	C27H33NO6	[M + H]+	LNEQEKZYORILSI	InChI=1S/C27H33NO6/c1-5-12-27(23-7-6-8-24(17-23)32-19(2)29)13-15-28(18-27)14-11-22-9-10-25(33-20(3)30)26(16-22)34-21(4)31/h6-10,16-17H,5,11-15,18H2,1-4H3	4-(2-(3-(m-Hydroxyphenyl)-3-propyl-1-pyrrolidinyl)ethyl)pyrocatechol triacetate	CCCC1(CCN(C1)CCC2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C3=CC(=CC=C3)OC(=O)C	4.80000019	206552	PubChem:(206552);PubChem class - safety and toxic	67108866	468.23849	721.9975000000001	8938_sirius_9543	9543
-2881	1	1	1	1	0.3502143337053835	-176.8851917174805	0.9999999999999999	125.64680175835332	C18H27NO4	[M + H]+	GOKXKPBJIGAOMD	InChI=1S/C18H27NO4/c1-2-3-13-23-16-11-9-15(10-12-16)14-19-17(20)7-5-4-6-8-18(21)22/h9-12H,2-8,13-14H2,1H3,(H,19,20)(H,21,22)	7-[(4-butoxyphenyl)methylamino]-7-oxoheptanoate	CCCCOC1=CC=C(C=C1)CNC(=O)CCCCCC(=O)O	2.9000001	3388536;7074927	COCONUT:(CNP0065974 CNP0360915);PubChem:(3388536 7074927);SuperNatural:(SN00066357);ZINC bio:(ZINC04023510)	3153922	322.20202	571.021953125	5815_sirius_6108	6108
-2882	1	1	1	1	0.3501798464591	-87.50128127936763	0.9999999999999999	144.21477305575274	C21H22O6	[M + H]+	GAIYJSQKRRARSH	InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3	(2R,3S,3aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one	CC1C(OC2=C(C(=O)C(=CC12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	4.0	15126682;23641075	COCONUT:(CNP0270722);Natural Products:(UNPD143400 UNPD188124 UNPD178145);PubChem:(15126682 23641075);SuperNatural:(SN00143403 SN00301181 SN00265574);additional;Training Set;PubMed	3719234	371.1492	579.67068359375	6014_sirius_6334	6334
-2883	1	1	2	2	0.35011085545433807	-63.03937376629758	0.9999999999999999	204.10359112904942	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11245	686.791787109375	8239_sirius_8780	8780
-2884	1	1	1	1	0.3498858938206516	-120.07299922757149	0.9999999999999999	32.576872278683304	C18H19NO4	[M + Na]+	SRLROPAFMUDDRC	InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)	AmbotzBAA0049	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2	3.09233999	77033;253239;6999830	NORMAN:(NS00049486);PubChem:(77033 253239 6999830);CHEBI:(91051);ZINC bio:(ZINC01701869 ZINC02036673);MeSH:(77033);PubMed	270438	336.12081	529.776625061035	5069_sirius_5287	5287
-2885	1	3	1	1	0.34985459656563533	-177.95633511870932	0.9964824120603014	142.18696955444318	C23H32O9	[M + H]+	IWDKJDOUWOTZPS	InChI=1S/C23H32O9/c1-7-23(5)10-17(32-22(29)16(12-25)8-9-31-15(4)26)18(14(3)21(28)30-6)20(27)19(23)13(2)11-24/h7-8,17-20,24-25,27H,1-3,9-12H2,4-6H3	null	CC(=O)OCC=C(CO)C(=O)OC1CC(C(C(C1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C	1.20000005	71694452;92470057;95790263;95790264;95790265;97301589;100894938;100894939;124853093;124853094	COCONUT:(CNP0381390);Natural Products:(UNPD35410);PubChem:(71694452 92470057 95790263 95790264 95790265 97301589 100894938 100894939 124853093 124853094);SuperNatural:(SN00041933 SN00037100 SN00041934 SN00041935 SN00353255);ZINC bio:(ZINC14781618 ZINC72320376 ZINC72320377 ZINC72320378);additional;Training Set	3727362	453.21269	581.1875	6059_sirius_6386	6386
-2886	1	1	1	1	0.3497109789187327	-303.8691555296738	0.9999999999999999	95.59780240108472	C28H35NO3	[M + H]+	HJQQHUQIDZOELS	InChI=1S/C28H35NO3/c1-20(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-21(3)22-10-14-24(30-4)15-11-22/h6-17,20-21,26,29H,18-19H2,1-5H3	3-(2-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine	CC(C)OC1=CC=C(C=C1)C(CCNC(C)C2=CC=C(C=C2)OC)C3=CC=CC=C3OC	6.19999981	1600145;1600146;1600147;1600148;1600149;1600150;1600151;1600152;2965324	COCONUT:(CNP0209250 CNP0370151);PubChem:(1600145 1600146 1600147 1600148 1600149 1600150 1600151 1600152 2965324);SuperNatural:(SN00101353 SN00101354 SN00101355 SN00101352);PubMed;ZINC bio:(ZINC38141316 ZINC38141317 ZINC38141318 ZINC38141319)	3153986	434.26941	803.4212500000001	9982_sirius_10689	10689
-2887	1	1	1	1	0.34965473891699694	-52.87496419234918	0.9999999999999999	68.45728778531111	C12H20O10	[M + H]+	PJZDEFWGKUGLDC	InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2	null	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)O)O	-3.70000005	12305276;54758703;71273713;90180859;101221174;118531233;117661819;117661823;117664073;130435171;129679629;129847547;129850830;131879712;137797297	COCONUT:(CNP0215462);Natural Products:(UNPD184347);PubChem:(12305276 54758703 71273713 90180859 101221174 118531233 117661819 117661823 117664073 130435171 129679629 129847547 129850830 131879712 137797297);SuperNatural:(SN00326450);YMDB Mine;PubChem class - bio and metabolites;EcoCyc Mine;KEGG Mine	60149497858	325.11343	282.0725	1756_sirius_1802	1802
-2888	1	1	1	1	0.3495609869885076	-186.22915053283143	0.9999999999999999	104.85262957002992	C19H27NO11	[M + H]+	YEFUVRSZAHTXCA	InChI=1S/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27)	null	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C3=CC=CC=C3)C(=O)N)O)O)O)O)O)O	-3.5	10503483;69243427;77634301	COCONUT:(CNP0293264);HMDB:(31697);Natural Products:(UNPD172968);PubChem:(10503483 69243427 77634301);SuperNatural:(SN00385443);PubChem class - bio and metabolites;KEGG Mine	8609890314	446.16621	332.2473828125	2511_sirius_2585	2585
-2889	1	1	1	1	0.3495244201960843	-286.33754906294723	0.9999999999999999	19.91096189102717	C25H37NO4	[M + Na]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	438.26211	853.44484375	10605_sirius_11361	11361
-2890	1	1	1	1	0.3495142323222471	-101.99450120895274	0.9999999999999999	87.292686149937	C16H21NO3	[M + H]+	SUUYFWPFLGFWRW	InChI=1S/C16H21NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h7-8,11H,1-6,9-10,12H2	null	C1CCN(C1)C(=O)CCCCC2=CC3=C(C=C2)OCO3	2.79999995	10468638	COCONUT:(CNP0344030);Natural Products:(UNPD150554);PubChem:(10468638);SuperNatural:(SN00143468)	3178498	276.15953	447.8056366276741	3868_sirius_3993	3993
-2891	1	1	3	3	0.34945692668341116	-70.36029318462009	0.9999999999999999	152.2343373697444	C13H16O4	[M - H2O + H]+	MVLZLHBOBVWBQS	InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3	bmse010090	CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC	2.20502782	362712;5387771	COCONUT:(CNP0330794);Natural Products:(UNPD95636);PubChem:(362712 5387771);CHEBI:(86550);PubMed;KEGG Mine	8592064610	219.1021	304.0836234688759	2131_sirius_2188	2188
-2892	1	1	1	1	0.3494293516556896	-42.78240610326489	0.9999999999999999	77.82771418181838	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26039	297.2861564636231	2023_sirius_2078	2078
-2893	1	1	1	3	0.3494062161273913	-157.24864201910785	0.9396984924623115	47.838604020818764	C22H24O13	[M + H3N + H]+	RZDIJVIOBMFNSM	InChI=1S/C22H24O13/c1-32-21-9(25)2-7(3-10(21)26)20-18(30)16(28)14-11(33-20)4-8(24)5-12(14)34-22-19(31)17(29)15(27)13(6-23)35-22/h2-5,13,15,17-20,22-27,29-31H,6H2,1H3	null	COC1=C(C=C(C=C1O)C2C(C(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	-1.01309872	""	COCONUT:(CNP0143785);Natural Products:(UNPD75040);SuperNatural:(SN00316982)	3178496	514.15662	250.67000000000002	1328_sirius_1362	1362
-2894	1	1	2	3	0.3493193960170816	-92.58169315251563	0.9999999999999999	38.880327090515294	C36H36N2O8	[M + H]+	XYTYRVFKBJENPE	InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)	Cannabisin D	COC1=C(C=CC(=C1)C2C(C(=CC3=CC(=C(C=C23)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O)O	4.9000001	11592584;44584134;73022545;71448965	COCONUT:(CNP0205337);KNApSAcK:(664);Natural Products:(UNPD109343 UNPD164858);PubChem:(11592584 44584134 73022545 71448965);SuperNatural:(SN00304743);KEGG:(C17908);PubMed	3178834	625.25557	437.045634765625	3685_sirius_3803	3803
-2895	1	1	1	1	0.3493015378854741	-391.24365550338183	0.9999999999999999	53.61988806096518	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23205	597.10671875	6337_sirius_6681	6681
-2896	1	1	1	1	0.3492985922484709	-113.92046873924444	0.9999999999999999	117.38876561178151	C22H26O5	[M + H]+	UCHGPGXURWMCBZ	InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3	(2S,3R,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one	CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)OC)C	4.4000001	13228881;13228882;13228884;13228885;134827954;134828006	COCONUT:(CNP0207410);KNApSAcK:(34749);Natural Products:(UNPD36581 UNPD36395 UNPD43479);PubChem:(13228881 13228882 13228884 13228885 134827954 134828006);SuperNatural:(SN00375789 SN00247443 SN00342531);CHEBI:(70591);PubMed	3178610	371.18563	949.0975000000001	11997_sirius_12886	12886
-2897	1	2	1	2	0.34929368310713993	-310.51091472941243	0.977386934673367	17.883769548893767	C32H38N2O8	[M + Na]+	PNQJXHVESABNRQ	InChI=1S/C32H38N2O8/c1-21-23-13-14-25(40-2)29(41-3)28(23)42-30(38)24(21)20-26(35)34-18-15-32(16-19-34,22-10-6-4-7-11-22)31(39)33-17-9-5-8-12-27(36)37/h4,6-7,10-11,13-14H,5,8-9,12,15-20H2,1-3H3,(H,33,39)(H,36,37)	6-[[1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]hexanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCCCC(=O)O	3.0	16405912	COCONUT:(CNP0149348 CNP0405674);PubChem:(16405912);SuperNatural:(SN00110902);ZINC bio:(ZINC70706245)	3153922	601.2527	470.17656250000005	4134_sirius_4279	4279
-2898	1	2	1	2	0.34924810694366887	-242.89311124576568	0.0371859296482412	61.58366959053221	C27H27N5O4	[M + H]+	INTPTKHSGKBHHW	InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)	PDGFR Tyrosine Kinase Inhibitor III	COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)OC	4.0999999	10907042	PubChem:(10907042);PubMed;CHEBI:(143127)	98	486.21286	466.9275	4111_sirius_4253	4253
-2899	1	1	1	1	0.3492315363733403	-265.0350453567147	0.9999999999999999	54.69995310178962	C29H40N2O5	[M + H]+	LGWDUISBZIBHDP	InChI=1S/C29H40N2O5/c1-6-18-17-31(32)25-12-21(18)11-24-22-15-28(35-4)26(33-2)13-19(22)7-9-30(24)10-8-20-14-27(34-3)29(36-5)16-23(20)25/h13-16,18,21,24-25,32H,6-12,17H2,1-5H3	null	CCC1CN(C2CC1CC3C4=CC(=C(C=C4CCN3CCC5=CC(=C(C=C25)OC)OC)OC)OC)O	4.69999981	138990096	PubChem:(138990096);COCONUT:(CNP0086530)	2097154	497.30147	864.98	10766_sirius_11535	11535
-2900	1	1	1	1	0.34909334336185127	-269.46430514722385	0.9999999999999999	50.06549220136009	C17H21NO6	[M + H3N + H]+	VPNXFZWWAAFRSP	InChI=1S/C17H21NO6/c1-10-13-4-3-12(23-2)7-15(13)24-17(22)14(10)5-6-16(21)18-8-11(20)9-19/h3-4,7,11,19-20H,5-6,8-9H2,1-2H3,(H,18,21)	N-(2,3-dihydroxypropyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NCC(CO)O	0.0	16407807;40854967;40854970	COCONUT:(CNP0392378);PubChem:(16407807 40854967 40854970);SuperNatural:(SN00082167 SN00082168);ZINC bio:(ZINC08879940 ZINC08879942)	3153922	353.17121	377.8825	3072_sirius_3161	3161
-2901	1	1	1	1	0.34905227391708943	-141.92650775151034	0.9999999999999999	180.6316098624151	C22H24O7	[M + H]+	OAOGZAWORNOYEF	InChI=1S/C22H24O7/c1-6-7-22-10-16(25-4)18(23)20(26-5)21(22)29-12(2)17(22)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-10,12,17H,1,7,11H2,2-5H3	null	CC1C(C2(C=C(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC4=C(C(=C3)OC)OCO4	3.57908916	""	COCONUT:(CNP0159409);KNApSAcK:(593);Natural Products:(UNPD3237 UNPD68010);SuperNatural:(SN00324570 SN00277116)	3178512	401.15996	670.40984375	7842_sirius_8324	8324
-2902	1	1	1	1	0.3490165905852211	-139.84835639358928	0.9999999999999999	113.41249656804547	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30563	869.66875	10824_sirius_11595	11595
-2903	1	1	1	1	0.34888757012689253	-162.29576540819693	0.9999999999999999	91.75792266871412	C16H15NO3	[M + H]+	CCGUUHSJCGMIMD	InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2	null	C1CN=C(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	2.20000005	622629	PubChem:(622629);COCONUT:(CNP0003485)	2097154	270.1129	207.3872755432129	905_sirius_931	931
-2904	1	1	1	1	0.3488133954471049	-105.74308507358286	0.9999999999999999	138.73398552084686	C21H20O5	[M + H]+	IWTYAQOWCQYMSE	InChI=1S/C21H20O5/c1-13(2)12-25-15-6-7-16-18(11-15)26-20(21(16)22)10-14-5-8-17(23-3)19(9-14)24-4/h5-11H,1,12H2,2-4H3	(Z)-2-(3,4-dimethoxybenzylidene)-6-((2-methylallyl)oxy)benzofuran-3(2H)-one	CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3)OC)OC)O2	4.80000019	1754983;3645676	COCONUT:(CNP0203490);PubChem:(1754983 3645676);SuperNatural:(SN00087227);ZINC bio:(ZINC12662776)	3153922	353.13848	667.685751953125	7765_sirius_8238	8238
-2905	1	1	1	1	0.34878783014463194	-109.98285800607854	0.9999999999999999	167.65959830640423	C21H32O10	[M + H]+	UHHVHDDICOEBTQ	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)	dihydrophaseic acid-4-O-beta-glucoside	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O	-0.699999988	11988281;57338217;56940674;95223199;100966496;110281976;125040300;125040301;125040302;125040303;129008896;135271372;135274852	COCONUT:(CNP0068064 CNP0210117);KNApSAcK:(40947);Natural Products:(UNPD23276 UNPD171554 UNPD81152 UNPD118599 UNPD136694 UNPD220474);PubChem:(11988281 57338217 56940674 95223199 100966496 110281976 125040300 125040301 125040302 125040303 129008896 135271372 135274852);SuperNatural:(SN00039896 SN00271981 SN00398934 SN00247337 SN00039895 SN00279161 SN00386095);CHEBI:(23758);ZINC bio:(ZINC67903394 ZINC67903395);additional;Training Set	3727410	445.20788	217.8821875	986_sirius_1013	1013
-2906	1	1	1	4	0.3487796688652539	-110.02014603240565	0.7537688442211055	19.21394207963778	C16H20O8	[M + Na]+	PJFKUPRDDXTASO	InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3	coniferaldehyde glucoside	COC1=C(C=CC(=C1)C=CC=O)OC2C(C(C(C(O2)CO)O)O)O	-0.148381308	15699109;25245998;54192079;72549260	COCONUT:(CNP0169917);Natural Products:(UNPD121596 UNPD210864 UNPD172651);PubChem:(15699109 25245998 54192079 72549260);SuperNatural:(SN00229275);CHEBI:(136949);PubChem class - bio and metabolites;Plantcyc:(CPD-81);PubMed;Biocyc:(CPD-81);KEGG Mine	8610023522	363.10404	521.6725	4902_sirius_5108	5108
-2907	1	1	1	1	0.3487117826855848	-17.047557674244946	0.9999999999999999	58.919009335989315	C26H28O15	[M + H]+	LDTHJMJBNIWQMR	InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-15-17(31)19(33)20(34)24(40-15)41-22-18(32)16-13(30)5-12(29)6-14(16)39-21(22)10-1-3-11(28)4-2-10/h1-6,15,17,19-20,23-25,27-31,33-36H,7-9H2	3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one	C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)(CO)O	-1.10000002	16724600;45359361	COCONUT:(CNP0145073);Natural Products:(UNPD186464);PubChem:(16724600 45359361);SuperNatural:(SN00040377 SN00040375 SN00040374 SN00040376 SN00306916);ZINC bio:(ZINC67911224 ZINC67911226 ZINC67911229 ZINC67911231)	3186690	581.15153	311.7575	2229_sirius_2287	2287
-2908	1	1	1	1	0.3486910714468866	-136.79344899360706	0.9969849246231156	21.519847700180602	C14H16O9	[M + Na]+	WSFZEAQEXCSTSF	InChI=1S/C14H16O9/c1-2-5-3-6(15)8(16)7(4-5)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-4,9-12,14-19H,1H2,(H,20,21)	null	C=CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	0.100000001	131834383	HMDB:(128008);PubChem:(131834383);PubChem class - bio and metabolites	16777226	351.06923	296.208984375	1982_sirius_2034	2034
-2909	1	1	1	1	0.348617404366979	-34.9550745603081	0.9999999999999999	43.51965267446059	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40569	1020.3163281249999	12952_sirius_13970	13970
-2910	1	1	1	1	0.3486082531596473	-192.77546846474976	0.0	41.76985854402325	C22H24N2O5	[M + H]+	MZEAUQNOALXOOU	InChI=1S/C22H24N2O5/c25-13-18(8-15-4-2-1-3-5-15)23-22(27)17-10-21(26)24(12-17)11-16-6-7-19-20(9-16)29-14-28-19/h1-7,9,17-18,25H,8,10-14H2,(H,23,27)	null	C1C(CN(C1=O)CC2=CC3=C(C=C2)OCO3)C(=O)NC(CC4=CC=CC=C4)CO	1.39999998	91638422;99995842;99995845;100906389;100906390;110876788	PubChem:(91638422 99995842 99995845 100906389 100906390 110876788);COCONUT:(CNP0255404)	2097154	397.17623	294.62125000000003	1952_sirius_2004	2004
-2911	1	1	1	2	0.34845030062031007	-404.27495210810577	0.9874371859296484	46.05423489670359	C17H19NO6S	[M + H]+	SLYFNXRKYFMGFL	InChI=1S/C17H19NO6S/c1-23-13-3-2-12-5-7-18-6-4-11-8-15(19)16(24-25(20,21)22)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19H,4,6-7,10H2,1H3,(H,20,21,22)	null	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)O)O)C=C1	-1.39999998	53237199;102162586	COCONUT:(CNP0133398);Natural Products:(UNPD201126);PubChem:(53237199 102162586)	2129922	366.10073	245.20125000000002	1266_sirius_1300	1300
-2912	1	1	1	1	0.3484447657448306	-41.73208445705822	0.9999999999999999	76.03795967593877	C25H43NO	[M + H]+	XZJZLXUTPLOJRS	InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,16-17,19,22H,2-5,8-15,18,20-21,23-24H2,1H3	null	CCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.60000038	46244274;91724050	COCONUT:(CNP0320240);Natural Products:(UNPD81131);PubChem:(46244274 91724050)	2129922	374.34244	1036.29140625	13087_sirius_14125	14125
-2913	1	1	1	1	0.3482999472101229	-152.35576455339842	0.9999999999999999	116.24931689884124	C17H25NO	[M + H]+	AMSXTZUCNOKUEN	InChI=1S/C17H25NO/c19-16-9-7-8-15(14-16)17(10-3-1-4-11-17)18-12-5-2-6-13-18/h7-9,14,19H,1-6,10-13H2	3-Hydroxyphencyclidine	C1CCC(CC1)(C2=CC(=CC=C2)O)N3CCCCC3	4.20384502	133277	MeSH:(133277);PubChem:(133277);PubMed;KEGG Mine	8589934662	260.20106	847.7891015625	10529_sirius_11274	11274
-2914	1	1	1	1	0.348207486682863	-324.30813062339325	0.9999999999999999	122.02375982841288	C28H42O14	[M + H]+	PFSFXJSOGDCTSL	InChI=1S/C28H42O14/c1-11-5-6-13(19(11)26(36)38-4)15(8-29)25(35)40-17-7-14-16(24(34)37-3)10-39-27(20(14)12(17)2)42-28-23(33)22(32)21(31)18(9-30)41-28/h10-15,17-23,27-33H,5-9H2,1-4H3	methyl (1S,4aS,6S,7R,7aS)-6-[3-hydroxy-2-[(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclopentyl]propanoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	CC1CCC(C1C(=O)OC)C(CO)C(=O)OC2CC3C(C2C)C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O	0.200000003	11082572;21586561	COCONUT:(CNP0278018);KNApSAcK:(45672);Natural Products:(UNPD191335);PubChem:(11082572 21586561);SuperNatural:(SN00355690);MeSH:(21586561);PubMed	3178582	603.26575	416.5134375	3499_sirius_3614	3614
-2915	1	1	2	2	0.348206413721475	-124.38846873399876	0.9999999999999999	73.23802383885366	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13424	338.361796875	2599_sirius_2677	2677
-2916	1	1	1	1	0.34804182273693446	-268.05213748920687	0.8547738693467337	59.3568051476225	C34H38O10	[M + H]+	YTLKRUANCXKUKM	InChI=1S/C34H38O10/c1-21(35)40-26-20-32(5,39)33-19-25(31(3,4)44-33)18-27(41-28(37)17-16-23-12-8-6-9-13-23)34(33,43-22(2)36)29(26)42-30(38)24-14-10-7-11-15-24/h6-17,25-27,29,39H,18-20H2,1-5H3	null	CC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)(C)O	4.07807541	""	COCONUT:(CNP0279567)	2097152	607.25574	877.9088796830177	10928_sirius_11702	11702
-2917	1	1	1	1	0.34802908943709787	-56.870146640076904	0.9999999999999999	121.62473608403096	C22H28O7	[M - H2O + H]+	YHXRGUWLQJECEW	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	Biondinin B	COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC	1.89999998	10549202;16637732;16105436;16105440;102021579;101692673	COCONUT:(CNP0231513);KNApSAcK:(645);Natural Products:(UNPD169744 UNPD84190 UNPD129270);PubChem:(10549202 16637732 16105436 16105440 102021579 101692673);SuperNatural:(SN00388024 SN00384471 SN00263490);KEGG:(C17849)	3178770	387.18044	388.62398437499996	3206_sirius_3300	3300
-2918	1	1	1	1	0.34799368684384635	-296.90297604241147	0.9999999999999999	40.31493715315258	C26H35NO5	[M + Na]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	464.24133	820.4250048828126	10192_sirius_10920	10920
-2919	1	1	1	1	0.3479665901207932	-60.59256659010278	0.992964824120603	37.17281454456182	C37H38O18	[M + H]+	VJSPPRJRRDZQLT	InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3	Isovitexin 2''''-O-(6''''''-feruloyl)glucoside	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O	0.300000012	44257728;72193678;100952217;131752281	COCONUT:(CNP0157493);HMDB:(38042);KNApSAcK:(14082);Natural Products:(UNPD104436);PubChem:(44257728 72193678 100952217 131752281);SuperNatural:(SN00392977);CHEBI:(75554);PubChem class - bio and metabolites;KEGG Mine	8609890362	771.21432	308.825390625	2191_sirius_2248	2248
-2920	1	1	1	1	0.34795085631528216	-99.57328426739171	0.9999999999999999	126.96626105260714	C17H12O4	[M + H]+	BDADRHKVFGYIRW	InChI=1S/C17H12O4/c1-20-17(19)12-8-6-11(7-9-12)16-10-14(18)13-4-2-3-5-15(13)21-16/h2-10H,1H3	methyl 4-(4-oxochromen-2-yl)benzoate	COC(=O)C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	3.38679314	14735886	PubChem:(14735886);PubMed;PubChem class - bio and metabolites	16777282	281.08141	670.7728125	7868_sirius_8354	8354
-2921	1	1	1	1	0.3479403867851862	-111.64482475565627	0.9999999999999999	173.94051876314577	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19144	691.90875	8319_sirius_8868	8868
-2922	1	1	1	1	0.3479349269182257	-284.07570958375055	0.9994974874371858	66.7472951740488	C29H31NO6	[M + H]+	CRDHEFCJGXPHHY	InChI=1S/C29H31NO6/c1-5-34-25-16-21-17-27(31)30(22-12-8-20(9-13-22)29(32)36-7-3)28(24(21)18-26(25)35-6-2)19-10-14-23(33-4)15-11-19/h8-16,18,28H,5-7,17H2,1-4H3	Ethyl 4-[6,7-diethoxy-1-(4-methoxyphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OCC)C4=CC=C(C=C4)OC)OCC	5.0	1758574;1758576;5168430	COCONUT:(CNP0244149);PubChem:(1758574 1758576 5168430);SuperNatural:(SN00054972 SN00054973);ZINC bio:(ZINC02103353 ZINC02103355)	3153922	490.22292	429.671875	3610_sirius_3727	3727
-2923	1	1	1	1	0.34790646929450336	-175.6360473925003	0.9999999999999999	56.81248248097534	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.15006	551.886328125	5521_sirius_5786	5786
-2924	1	1	1	1	0.34779710040832235	-57.929694649031944	0.9999999999999999	25.527617384682472	C19H32O8	[M + Na]+	CZYPGTRKJFYXLT	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.800000012	14135399;44130401;100933902;118856009;133556364	COCONUT:(CNP0201386);KNApSAcK:(30507);Natural Products:(UNPD189624 UNPD26238 UNPD69579);PubChem:(14135399 44130401 100933902 118856009 133556364);SuperNatural:(SN00325027 SN00388957 SN00029269 SN00161129);ZINC bio:(ZINC31161972);additional;Training Set;PubMed	3727442	411.19935	253.603125	1377_sirius_1411	1411
-2925	1	1	1	1	0.3477776280214078	-118.91692534570645	0.9999999999999999	66.61610545072548	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.1998	673.706015625	7964_sirius_8466	8466
-2926	1	1	1	1	0.34774257358702365	-35.272513634732896	0.9999999999999999	123.84721653778182	C25H42O12	[M + H]+	YYNVBNQMBDXSDX	InChI=1S/C25H42O12/c1-11-7-13(27)8-25(3,4)14(11)6-5-12(2)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h7,12,14-24,26,28-33H,5-6,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C	-1.79999995	101068040;102383044	COCONUT:(CNP0205129);Natural Products:(UNPD196038 UNPD49685);PubChem:(101068040 102383044);SuperNatural:(SN00311889 SN00304035)	3178498	535.27547	347.381796875	2728_sirius_2808	2808
-2927	1	1	1	1	0.3477409166977484	-286.01215348899444	0.9999999999999999	131.85300923613815	C23H27NO2	[M + H]+	OHCKDIPMJUURCC	InChI=1S/C23H27NO2/c1-15-6-8-19-18(14-15)16-7-9-20-17(21(16)24-19)10-13-23(4,26-20)12-5-11-22(2,3)25/h6-10,13-14,24-25H,5,11-12H2,1-4H3	null	CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCCC(C)(C)O	5.57274294	""	COCONUT:(CNP0192534);Natural Products:(UNPD157430)	2129920	350.21158	820.04	10199_sirius_10927	10927
-2928	1	2	1	2	0.3476194667404596	-242.12413346489615	0.8417085427135679	91.10093156561048	C18H19N5O7	[M + H]+	FOOYAXZEBFXEJD	InChI=1S/C18H19N5O7/c24-6-10-13(26)14(27)17(30-10)23-8-19-12-15(23)21-18(22-16(12)28)20-11(25)7-29-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24,26-27H,6-7H2,(H2,20,21,22,25,28)	Oprea1_248833	C1=CC=C(C=C1)OCC(=O)NC2=NC3=C(C(=O)N2)N=CN3C4C(C(C(O4)CO)O)O	-0.763023555	135521073;136104021;135905553;135921574;135933003;137158785;137158786;136870564;136870565	COCONUT:(CNP0365859);PubChem:(135521073 136104021 135905553 135921574 135933003 137158785 137158786 136870564 136870565);ZINC bio:(ZINC08762256)	2105346	418.13535	221.7475	1038_sirius_1067	1067
-2929	1	1	1	5	0.34751852549359125	-4.141896457811971	0.5115577889447236	35.14722964314524	C44H80NO8P	[M + H]+	FVXDQWZBHIXIEJ	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1	Dlpc lipid	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	12.5	102535;160855;446961;3034687;6020820;6168933;5288075;5313513;5313521;5313522;6323282;6440944;6509852;24778969;24778975;46936959;46936960	HMDB:(8138);additional;MeSH:(5288075 6440944);Plantcyc:(CPD-2182);PubMed;COCONUT:(CNP0178098);PubChem:(102535 160855 446961 3034687 6020820 6168933 5288075 5313513 5313521 5313522 6323282 6440944 6509852 24778969 24778975 46936959 46936960);CHEBI:(42027);PubChem class - bio and metabolites;YMDB:(1961);Training Set;PubChem class - drug;Biocyc:(CPD-2182)	53168238	782.57005	925.7899962425238	11588_sirius_12434	12434
-2930	1	1	1	1	0.3474998783344289	-70.07929439549585	0.9999999999999999	70.14028854934872	C16H35NO3	[M + H]+	OCHZTELGZBWSJD	InChI=1S/C16H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16(20)14(17)13-18/h14-16,18-20H,2-13,17H2,1H3	hexadecaphytosphingosine	CCCCCCCCCCCCC(C(C(CO)N)O)O	3.5999999	11673695;11312307;72551566	COCONUT:(CNP0278039);Natural Products:(UNPD25933 UNPD48501 UNPD49310 UNPD30224);PubChem:(11673695 11312307 72551566);SuperNatural:(SN00274280 SN00399066 SN00334399 SN00278375);CHEBI:(76699 76698);YMDB:(1098);KEGG Mine	8593178658	290.26942	326.505	2442_sirius_2514	2514
-2931	1	1	1	1	0.347440577661648	-45.41388970112658	0.9999999999999999	65.44520832012452	C31H28O14	[M + H]+	RCTFTHQFTNXXON	InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)45-31-29(41)27(39)23(12-32)44-30(31)26-19(37)11-22-25(28(26)40)18(36)10-20(43-22)14-4-6-15(33)17(35)9-14/h2-11,23,27,29-35,37,39-41H,12H2,1H3	Isoorientin 2''''-O-(E)-ferulate	COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O	2.0999999	44257942;102153666	COCONUT:(CNP0272893);KNApSAcK:(6302);Natural Products:(UNPD144934);PubChem:(44257942 102153666);SuperNatural:(SN00238153)	3178514	625.1559	382.37515625000003	3116_sirius_3207	3207
-2932	1	1	1	1	0.34741893409225016	-238.4541661627791	0.9999999999999999	48.05639806150457	C14H17NO5	[M + H]+	OMJHUXIWUXDYAO	InChI=1S/C14H17NO5/c1-18-11-4-3-10(9-16)12(13(11)19-2)14(17)15-5-7-20-8-6-15/h3-4,9H,5-8H2,1-2H3	2-(Morpholinocarbonyl)veratraldehyde	COC1=C(C(=C(C=C1)C=O)C(=O)N2CCOCC2)OC	0.400000006	3050679	PubChem:(3050679);PubChem class - safety and toxic	67108866	280.11871	292.35749999999996	1921_sirius_1970	1970
-2933	1	1	3	3	0.34723806954012454	-13.636666539680979	0.9999999999999999	53.249302205058655	C18H19NO2	[M + H]+	YXVXMURDCBMPRH	InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3	Lirinidine	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC	3.44008493	31069;821343;286866;6947016;6947017	COCONUT:(CNP0064001 CNP0221950);KNApSAcK:(41045);Natural Products:(UNPD35743 UNPD30328);PubChem:(31069 821343 286866 6947016 6947017);SuperNatural:(SN00399567 SN00325883 SN00155219 SN00155220);ZINC bio:(ZINC00338130 ZINC00338132);MeSH:(31069);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8660246614	282.14964	350.01735717773437	2753_sirius_2833	2833
-2934	1	1	1	1	0.3471813260345187	-122.94971987680493	0.9974874371859296	79.55506800172309	C37H44O17	[M + H]+	ZYBOIHMLMUWMAA	InChI=1S/C37H44O17/c1-5-37(4,48)12-6-7-16(2)34(47)53-33-29(45)25(41)17(3)49-36(33)50-20-13-21(40)24-22(14-20)51-31(18-8-10-19(39)11-9-18)32(27(24)43)54-35-30(46)28(44)26(42)23(15-38)52-35/h5,7-11,13-14,17,23,25-26,28-30,33,35-36,38-42,44-46,48H,1,6,12,15H2,2-4H3	null	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)OC(=O)C(=CCCC(C)(C=C)O)C)O)O	1.60000002	71600075	COCONUT:(CNP0120544);Natural Products:(UNPD223113);PubChem:(71600075)	2129922	761.26558	384.2375	3144_sirius_3236	3236
-2935	1	1	1	1	0.3471653589989085	-275.4339010392988	0.9999999999999999	62.21572883839221	C22H39NO11	[M + H]+	BUGZMDLMIRKFTB	InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25)	N-[2-[2-[2,2-dimethyl-6-(3-methylbutoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	CC(C)CCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C	-0.899999976	3734244;16397385;95370590;95370591	COCONUT:(CNP0336194);PubChem:(3734244 16397385 95370590 95370591);SuperNatural:(SN00107166 SN00107167);ZINC bio:(ZINC70670229 ZINC70670230)	3153922	494.26043	302.86875	2102_sirius_2159	2159
-2936	1	3	1	1	0.34700565254289756	-31.79236686375118	0.9999999999999999	22.622833051524008	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37936	954.033671875	12135_sirius_13037	13037
-2937	1	1	1	1	0.34696759301274366	-161.38478132198904	0.9984924623115577	18.516291164075536	C18H23NO4	[M + Na]+	DUKKSZLDZDKYFL	InChI=1S/C18H23NO4/c20-18(13-6-7-16-17(10-13)23-12-22-16)21-11-14-4-3-9-19-8-2-1-5-15(14)19/h6-7,10,14-15H,1-5,8-9,11-12H2	Oprea1_130630	C1CCN2CCCC(C2C1)COC(=O)C3=CC4=C(C=C3)OCO4	3.29999995	592480;829073;904969;7079038;7206207;7206208;6948240;6948241;11890034;129895490	COCONUT:(CNP0060632 CNP0194032);PubChem:(592480 829073 904969 7079038 7206207 7206208 6948240 6948241 11890034 129895490);SuperNatural:(SN00069056);PubMed;ZINC bio:(ZINC04029290)	3153986	340.15248	532.8552880859374	5120_sirius_5340	5340
-2938	1	1	2	2	0.3469080801185244	-121.66852937481835	0.9999999999999999	145.24352888202233	C7H11NO6	[M + H]+	ZAHSBRLHJRVFAU	InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)	4-(2-amino-2-carboxyethoxy)-4-oxobutanoic acid	C(CC(=O)OCC(C(=O)O)N)C(=O)O	-4.0	3725379;12086047;92529573;126843518	PubChem:(3725379 12086047 92529573 126843518);CHEBI:(136856 134286);Biocyc:(CPD-21990);ZINC bio:(ZINC01718548)	10274	206.06631	76.3879949951172	489_sirius_500	500
-2939	1	1	1	1	0.34688406784036907	-280.06265779465946	0.9999999999999999	54.44581204698127	C20H25NO9	[M + H]+	RTIVQWVVADQPHA	InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)	Oprea1_031329	CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	630198;6550338;6618206;11080364;22296280;24130496;40634137;40634138;46783422;51425678;51425679;71751543;98175701;124523745;124523919;124555394;124555443;126969049	COCONUT:(CNP0313449);PubChem:(630198 6550338 6618206 11080364 22296280 24130496 40634137 40634138 46783422 51425678 51425679 71751543 98175701 124523745 124523919 124555394 124555443 126969049);SuperNatural:(SN00081241);PubMed;ZINC bio:(ZINC08833999)	3153986	424.16085	302.65823028564455	2098_sirius_2155	2155
-2940	1	1	1	1	0.34685178243790277	-371.72597923403544	0.9999999999999999	46.32049459705737	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23195	608.8048046875001	6589_sirius_6957	6957
-2941	1	1	1	1	0.3466914046770457	-136.97023491320266	0.9999999999999999	57.98140093742764	C19H32O10	[M + H3N + H]+	JLNVQROWZIIJAE	InChI=1S/C19H32O10/c1-2-3-4-26-13-6-10-11(22)5-9(7-20)14(10)18(28-13)29-19-17(25)16(24)15(23)12(8-21)27-19/h5,10-25H,2-4,6-8H2,1H3	null	CCCCOC1CC2C(C=C(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)CO)O	-1.89999998	101931836	COCONUT:(CNP0144894);Natural Products:(UNPD132740);PubChem:(101931836);SuperNatural:(SN00327195)	3178498	438.23418	356.50390625	2843_sirius_2927	2927
-2942	1	1	1	1	0.3466503794849603	-180.1809013682274	0.9999999999999999	86.20548276366071	C13H15NO4	[M + H]+	SFBOFEWMUYVYDF	InChI=1S/C13H15NO4/c1-8(14(3)9(2)15)13(16)10-4-5-11-12(6-10)18-7-17-11/h4-6,8H,7H2,1-3H3	null	CC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C(=O)C	1.29999995	91693878;124519301;124519302	NORMAN:(NS00018442);COCONUT:(CNP0295368);Training Set;PubChem:(91693878 124519301 124519302);additional	2899970	250.10778	443.41875000000005	3832_sirius_3957	3957
-2943	1	1	1	1	0.3465731845984465	-115.39476948250912	0.9999999999999999	158.02768048875416	C14H23NO	[M + H]+	OCUXKVCDBHKIIP	InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16)	(2E,4E,8Z)-N-(2-methylpropyl)deca-2,4,8-trienamide	CC=CCCC=CC=CC(=O)NCC(C)C	3.5999999	10130699;14427412;71365553;87311060;87311177	COCONUT:(CNP0401507);HMDB:(30188);Natural Products:(UNPD102845);PubChem:(10130699 14427412 71365553 87311060 87311177);SuperNatural:(SN00309122);PubChem class - bio and metabolites;PubMed	19955786	222.18553	691.8114907139757	8309_sirius_8856	8856
-2944	1	1	1	3	0.34651068076256314	-233.04710420965915	0.714572864321608	52.231956504554475	C20H26O14	[M + H3N + H]+	WUDFAAGJSSTEHO	InChI=1S/C20H26O14/c1-29-15-6(32-20-14(27)11(24)13(26)19(30-2)34-20)3-5-8(10(15)23)16-17(33-18(5)28)12(25)9(22)7(4-21)31-16/h3,7,9,11-14,16-17,19-27H,4H2,1-2H3	null	COC1C(C(C(C(O1)OC2=C(C(=C3C4C(C(C(C(O4)CO)O)O)OC(=O)C3=C2)O)OC)O)O)O	-2.43566728	""	COCONUT:(CNP0127993);Natural Products:(UNPD211443)	2129920	508.16714	225.88382812499998	1063_sirius_1093	1093
-2945	1	1	1	1	0.3464785181600106	-142.7285343225928	0.9999999999999999	35.75537800976785	C20H25NO6	[M + H]+	AKJIFZLYILOOGR	InChI=1S/C20H25NO6/c1-23-15-7-6-13(10-16(15)24-2)8-9-21-20(22)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)	N1-(3,4-dimethoxyphenethyl)-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	3.0	1755804	COCONUT:(CNP0360863);PubChem:(1755804);SuperNatural:(SN00054404);ZINC bio:(ZINC02099828)	3153922	376.17624	543.51125	5340_sirius_5580	5580
-2946	1	1	1	1	0.3464680349974154	-145.12757944879442	0.9999999999999999	69.96314668003157	C24H30O9	[M + H]+	OSSWRYDRMYTQHI	InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO	2.0999999	23649711;102083969	COCONUT:(CNP0148560);Natural Products:(UNPD111292);PubChem:(23649711 102083969);SuperNatural:(SN00333572)	3178498	463.19687	514.052705078125	4767_sirius_4963	4963
-2947	1	1	1	1	0.3464198129957985	-133.10762885277728	0.9999999999999999	64.97392217928905	C14H13NO3	[M + H]+	SZEPRRFZUWYXNA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-14(17)12-4-2-3-5-13(12)16/h2-9,16H,1H3,(H,15,17)	p-Methoxysalicylanilide	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.48234391	478806	PubChem class - safety and toxic;PubChem:(478806);PubMed	67108930	244.09711	397.8934375	3312_sirius_3418	3418
-2948	1	1	1	1	0.3463885978376373	-230.57947626356332	0.9979899497487437	34.75751060915256	C18H25NO4	[M + H3N + H]+	OMPLHFKUSGGZFF	InChI=1S/C18H25NO4/c1-19-13-5-6-14(19)10-16(9-13)23-18(21)17(11-20)12-3-7-15(22-2)8-4-12/h3-4,7-8,13-14,16-17,20H,5-6,9-11H2,1-2H3	3-Tropanyl 4''-methoxytropate	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=C(C=C3)OC	2.47461987	115454;101664525	PubChem class - safety and toxic;PubChem:(115454 101664525);PubMed	67108930	337.21271	382.895	3121_sirius_3212	3212
-2949	1	1	1	1	0.34632498969328107	-198.34332197593926	0.9999999999999999	100.65750077844277	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15489	556.5931875012815	5589_sirius_5861	5861
-2950	1	1	3	3	0.3463165995253209	-76.29906069636625	0.9999999999999999	135.79818092550192	C14H14O4	[M + H]+	KQDXOQJALDYLMO	InChI=1S/C14H14O4/c1-2-16-14(15)6-4-3-5-11-7-8-12-13(9-11)18-10-17-12/h3-9H,2,10H2,1H3	2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, ethyl ester, (Z,Z)-	CCOC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.98238111	9899627;54007855;92039301	MeSH:(9899627);PubChem:(9899627 54007855 92039301);PubMed	70	247.09682	318.066875	2308_sirius_2375	2375
-2951	1	1	1	1	0.346127582134792	-139.00819536739456	0.9999999999999999	48.03895977206109	C21H20O8	[M + H]+	CZMGDDWGJAFWEI	InChI=1S/C21H20O8/c1-10(22)27-12-5-6-13-15(7-12)26-9-14-18-16(24-3)8-17(28-11(2)23)20(25-4)21(18)29-19(13)14/h5-8,14,19H,9H2,1-4H3	null	CC(=O)OC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4OC)OC(=O)C)OC	2.9470377	""	COCONUT:(CNP0183117);Natural Products:(UNPD116736);SuperNatural:(SN00330362)	3178496	401.12391	670.4762499999999	7852_sirius_8336	8336
-2952	1	1	1	1	0.34606539913353584	-176.93304646388884	0.9999999999999999	85.40844569231784	C28H30O14	[M + H]+	BYSWVDZWRHOULM	InChI=1S/C28H30O14/c1-11-20(29)23(32)25(34)27(40-11)37-9-19-22(31)24(33)26(35)28(42-19)41-13-3-4-14-17(7-13)36-8-15(21(14)30)12-2-5-16-18(6-12)39-10-38-16/h2-8,11,19-20,22-29,31-35H,9-10H2,1H3	Pseudobaptisin	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O	-0.800000012	278171;16638198;21627904;44575876;92252358;92252359;92252360;92252361	COCONUT:(CNP0279684);Natural Products:(UNPD150032);PubChem:(278171 16638198 21627904 44575876 92252358 92252359 92252360 92252361);PubMed	2129986	591.17176	397.0895645725727	3306_sirius_3410	3410
-2953	1	1	1	1	0.3459804449321245	-228.48202915820676	0.9999999999999999	75.47119641529261	C16H12N2O5	[M + H]+	RISCMCBSGUVIHR	InChI=1S/C16H12N2O5/c1-22-15-8-17-11(7-13(15)20)16(21)18-9-2-3-14-10(6-9)12(19)4-5-23-14/h2-8H,1H3,(H,17,20)(H,18,21)	null	COC1=CNC(=CC1=O)C(=O)NC2=CC3=C(C=C2)OC=CC3=O	1.0	127252932	PubChem:(127252932);COCONUT:(CNP0310346)	2097154	313.08266	170.79625	666_sirius_683	683
-2954	1	1	1	1	0.34590729355608746	-29.572505965725046	0.9999999999999999	50.887528828523216	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.3795	1002.82517578125	12774_sirius_13774	13774
-2955	1	1	3	3	0.3458285429512111	-45.64120681531826	0.9999999999999999	59.488735129582956	C22H22O8	[M - H4O2 + H]+	KDZZYNRHNQOKQW	InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3	(+)-Epiexcelsin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6	2.5999999	489948;14707487;16215159;102090432	COCONUT:(CNP0271243);KNApSAcK:(36305);Natural Products:(UNPD35335 UNPD45456 UNPD110314 UNPD167011);PubChem:(489948 14707487 16215159 102090432);SuperNatural:(SN00347009 SN00400640 SN00364619 SN00379603);MeSH:(489948);PubMed	3178582	379.11835	662.54	7633_sirius_8091	8091
-2956	1	1	1	1	0.3456923016740193	-81.59626752844426	0.9999999999999999	49.40158025327864	C20H22O4	[M + H]+	CPRYHVRGHCAOEE	InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5,7-12,19,21H,1,6H2,2-4H3	null	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)O)OC	4.4000001	101434748;101888119	COCONUT:(CNP0209034);Natural Products:(UNPD101893 UNPD111043);PubChem:(101434748 101888119);SuperNatural:(SN00340250 SN00353764)	3178498	327.15949	586.8721875	6149_sirius_6482	6482
-2957	1	1	1	1	0.3453379889193052	-42.553574973148535	0.9999999999999999	231.68768423149706	C11H10O4	[M + H]+	CHBBSMUTOCUVDW	InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3	7,8-Dimethoxycoumarin	COC1=C(C2=C(C=C1)C=CC(=O)O2)OC	1.89999998	142768	COCONUT:(CNP0290927);Natural Products:(UNPD160280);PubChem:(142768);SuperNatural:(SN00000880);ZINC bio:(ZINC00058039);additional;MeSH:(142768);Training Set;PubMed	3727430	207.06557	461.9901174926758	4035_sirius_4174	4174
-2958	1	1	1	1	0.34520848946057775	-180.9645347020777	0.9999999999999999	36.27861376267118	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13925	474.361796875	4199_sirius_4348	4348
-2959	1	1	1	1	0.3451943916134185	-94.83363085446571	0.9999999999999999	40.21254876893615	C20H25NO3	[M + H]+	XQYXXQQJMLGSBS	InChI=1S/C20H25NO3/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1	Oprea1_296180	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC)C	3.4000001	821364;821365;2752261;3818636;16398328	COCONUT:(CNP0295113 CNP0345975);KNApSAcK:(27424);Natural Products:(UNPD184321);PubChem:(821364 821365 2752261 3818636 16398328);SuperNatural:(SN00044941 SN00044940);ZINC bio:(ZINC00338168 ZINC00338169);KEGG Mine	8593121298	328.19124	333.86586517503395	2541_sirius_2618	2618
-2960	1	1	1	1	0.34478627734269346	-35.44088142762212	0.9999999999999999	134.39094024196763	C11H10O4	[M + H]+	GUAFOGOEJLSQBT	InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3	Scoparon	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	1.89999998	8417	HMDB:(30818);SuperNatural:(SN00000189);ZINC bio:(ZINC00002067);additional;MeSH:(8417);Plantcyc:(CPD-14452 CPD-9836);PubMed;NORMAN:(NS00023901);COCONUT:(CNP0286100 CNP0364041);KNApSAcK:(2498);Natural Products:(UNPD66361);PubChem:(8417);CHEBI:(9055);PubChem class - bio and metabolites;KEGG:(C09311);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-9836 CPD-14452)	88009086	207.06557	386.4248300552368	3167_sirius_3259	3259
-2961	1	1	3	3	0.34472685850667945	-45.41025437398611	0.9999999999999999	80.98904464216285	C23H26O8	[M - H4O2 + H]+	DHWUVPPRBIJJKS	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3	Sesartemin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC	2.70000005	73118;342737;342738;342739;3732009;12697528;12697529;42065270;92148519;92340476;92340477;92340479;118618905;118618906;118618907;118701154;138113988	COCONUT:(CNP0203752);HMDB:(38931);KNApSAcK:(2627);Natural Products:(UNPD80214 UNPD29757 UNPD43546 UNPD38905 UNPD176611);PubChem:(73118 342737 342738 342739 3732009 12697528 12697529 42065270 92148519 92340476 92340477 92340479 118618905 118618906 118618907 118701154 138113988);SuperNatural:(SN00143302 SN00341761 SN00324470 SN00143296);CHEBI:(9128);PubChem class - bio and metabolites;KEGG:(C10884);PubMed	19956090	395.1496	614.255	6701_sirius_7076	7076
-2962	1	1	1	1	0.344653216138355	-64.73473695643705	0.9999999999999999	90.44892274264848	C14H18O9	[M + H3N + H]+	AQLSLUZPCXWYQZ	InChI=1S/C14H18O9/c1-5-2-6(16)3-7(9(5)13(20)21)22-14-12(19)11(18)10(17)8(4-15)23-14/h2-3,8,10-12,14-19H,4H2,1H3,(H,20,21)	null	CC1=CC(=CC(=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O	-0.699999988	100926747	PubChem:(100926747);COCONUT:(CNP0003392)	2097154	348.12964	168.78971857982572	658_sirius_675	675
-2963	1	1	1	1	0.3445899629405739	-29.89788767888062	0.9999999999999999	162.64046463536215	C22H24O7	[M + H]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	401.15994	617.661276397705	6750_sirius_7133	7133
-2964	1	1	1	1	0.3444719217281706	-160.51175722476503	0.9999999999999999	67.47550567912695	C15H21NO4	[M + H]+	MDFLEQBDVHQKNX	InChI=1S/C15H21NO4/c1-18-12-9-11(10-13(19-2)14(12)20-3)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3	Oprea1_792879	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCC2	2.0999999	77295	PubChem class - safety and toxic;PubChem:(77295);PubMed	67108930	280.15474	465.7747265625	4087_sirius_4229	4229
-2965	1	1	1	1	0.34432878477580414	-295.4630422361379	0.9939698492462311	27.216986190263523	C23H30N2O5	[M + H]+	GSLNBNDZGCZBEB	InChI=1S/C23H30N2O5/c1-29-18-6-4-17(5-7-18)23(10-12-30-13-11-23)16-24-19(26)15-25-20(27)14-22(21(25)28)8-2-3-9-22/h4-7H,2-3,8-16H2,1H3,(H,24,26)	null	COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)CN3C(=O)CC4(C3=O)CCCC4	2.0	71754387	COCONUT:(CNP0215360);PubChem:(71754387);SuperNatural:(SN00114219);ZINC bio:(ZINC79193723)	3153922	415.22349	481.2987499999999	4286_sirius_4442	4442
-2966	1	4	1	1	0.3441535072435643	-51.197634100272815	0.9999999999999999	117.47956307533232	C40H56O5	[M - H2O + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	599.40982	991.2893359375	12642_sirius_13626	13626
-2967	1	1	1	1	0.34408527557222324	-190.25750688807122	0.9999999999999999	69.0362015829526	C36H44O12	[M + H]+	FRTCWDLFHSMTNW	InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3	Filicin	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O	4.9000001	197044	COCONUT:(CNP0086314 CNP0287270);KNApSAcK:(2696);Natural Products:(UNPD26190);PubChem:(197044);SuperNatural:(SN00158007);CHEBI:(5060);MeSH:(197044);KEGG:(C10693);PubChem class - safety and toxic;PubMed	70287734	669.29261	895.8954492187501	11172_sirius_11963	11963
-2968	1	2	1	1	0.34405438815636646	-101.55143336106542	0.9999999999999999	73.51618965861509	C14H26O13	[M + K]+	GXCLGNHLZMTTQJ	InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2	Epitope ID:140088	C(C(C1C(C(C(C(O1)OC2C(C(OC(C2O)O)C(CO)O)O)O)O)O)O)O	-5.4000001	14236845;45480574;91857306;91862858;129868673	PubChem:(14236845 45480574 91857306 91862858 129868673);PubMed;CHEBI:(59488)	98	441.10164	61.423075210359784	178_sirius_186	186
-2969	1	1	1	1	0.3440056067799845	-199.44237946479507	0.9999999999999999	91.39932125629828	C26H41NO3	[M + H]+	QLXBKYBHBQBEFT	InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-9,12-octadecadienamide (Z,Z)-	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.4000001	204628;6507149;6444746;70465337	COCONUT:(CNP0129754);PubChem class - safety and toxic;PubChem:(204628 6507149 6444746 70465337);PubMed	69206082	416.31664	942.3390625	11891_sirius_12767	12767
-2970	1	8	1	1	0.3438997297655599	-211.71261313734308	0.9999999999999999	62.85874915900584	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.29621	639.14125	7256_sirius_7691	7691
-2971	1	1	1	1	0.3438941556948903	-67.03251254475512	0.9999999999999999	76.0585727882299	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04991	443.57875	3835_sirius_3960	3960
-2972	1	1	1	1	0.3437629417585987	-334.9442555190407	0.9999999999999999	43.76348891778244	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24927	589.9737500000001	6269_sirius_6610	6610
-2973	1	1	1	1	0.34376136871754653	-232.6938366233722	0.9999999999999999	102.24011516633367	C27H24O6	[M + H]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	445.16491	578.99	5993_sirius_6309	6309
-2974	1	1	1	1	0.34349529447718363	-130.31848547351325	0.9999999999999999	32.00236525712226	C15H13NO	[M + H]+	JZDBKFVASLJURR	InChI=1S/C15H13NO/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-15/h1-8H,9-10H2,(H,16,17)	11H,12H-dibenzo[c,g]azocin-6-one	C1CC2=CC=CC=C2NC(=O)C3=CC=CC=C31	3.0999999	80146	NORMAN:(NS00034362);PubChem:(80146);PubMed	262210	224.10753	560.52875	5658_sirius_5935	5935
-2975	1	1	1	1	0.3434012698011307	-291.34004308333215	0.9999999999999999	104.17906652788302	C22H32N2O3	[M + H]+	AQALFWKOIUZMFD	InChI=1S/C22H32N2O3/c1-22(2,3)21(26)24-12-9-17-13-20(25)23(11-10-18(17)15-24)14-16-5-7-19(27-4)8-6-16/h5-8,17-18H,9-15H2,1-4H3	null	CC(C)(C)C(=O)N1CCC2CC(=O)N(CCC2C1)CC3=CC=C(C=C3)OC	2.79999995	26742793	COCONUT:(CNP0039602);PubChem:(26742793);SuperNatural:(SN00021862);ZINC bio:(ZINC15673107)	3153922	373.24901	722.5414599609376	8953_sirius_9560	9560
-2976	1	1	3	3	0.34335775983352057	-160.0423624531896	0.9999999999999999	130.3017958755719	C27H22O6	[M + H]+	TWWZIQPFPUBQKO	InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3	[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] 3-phenylprop-2-enoate	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC	5.30000019	1522945;1522946	COCONUT:(CNP0210318);PubChem:(1522945 1522946);SuperNatural:(SN00050349);ZINC bio:(ZINC01448052)	3153922	443.14931	726.55875	9021_sirius_9636	9636
-2977	1	1	1	1	0.3432384998546466	-168.37796780249835	0.9999999999999999	128.73177556395942	C26H39NO2	[M + H]+	XKHCEDYSKNATME	InChI=1S/C26H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h4-5,7-8,10-11,18-20,22H,3,6,9,12-17,21,23H2,1-2H3,(H,27,28)	null	CCC=CCC=CCC=CCCCCCCCC(=O)NCC1=CC(=CC=C1)OC	7.0999999	73353637	COCONUT:(CNP0115608);Natural Products:(UNPD229919);PubChem:(73353637);PubMed	2129986	398.30603	917.0082763671875	11487_sirius_12318	12318
-2978	1	1	3	3	0.3432218687234735	-30.50711055170428	0.9582914572864322	48.18654873696896	C23H30O7	[M + H3N + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	436.23363	519.913406041097	4860_sirius_5064	5064
-2979	1	1	2	2	0.3430859901946672	-63.750171132270324	0.9999999999999999	162.3275536457006	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.41961	824.5573828125	10244_sirius_10977	10977
-2980	1	1	1	1	0.34303165773554256	-638.8950416540785	0.9989949748743717	31.758700281097767	C21H19NO11	[M + H]+	CFNWGGIPXOYCRB	InChI=1S/C21H19NO11/c22-20(30)19-17(28)16(27)18(29)21(33-19)32-12-6-11-13(15(26)14(12)25)9(24)5-10(31-11)7-1-3-8(23)4-2-7/h1-6,16-19,21,23,25-29H,(H2,22,30)	null	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)N)O)O)O)O)O)O	0.100000001	102342372	COCONUT:(CNP0120623);Natural Products:(UNPD223015);PubChem:(102342372)	2129922	462.10353	266.745	1542_sirius_1581	1581
-2981	1	1	1	1	0.3430008326247494	-325.079541426428	0.9999999999999999	45.74859426512081	C11H16N4O4	[M + Na]+	BKAYIFDRRZZKNF	InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)	Acetylcarnosine	CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)O	-1.5	91814;9903482;10221026	NORMAN:(NS00014887);COCONUT:(CNP0348436);HMDB:(12881);PubChem:(91814 9903482 10221026);CHEBI:(67249);additional;MeSH:(9903482);Training Set;PubMed	2900078	291.10556	67.7921875	311_sirius_319	319
-2982	1	1	1	1	0.34295208523200843	-9.90726234780381	0.9999999999999999	41.82121450896122	C27H30O17	[M + Na]+	RDUAJIJVNHKTQC	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2	Baimaside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.20000005	5282166;14185727;14185728;42613954;44259096;44259142;44259144;131858129;138911130	HMDB:(37537);SuperNatural:(SN00279946 SN00161282 SN00400303 SN00143298 SN00360585 SN00400318);MeSH:(5282166 14185727);Plantcyc:(CPD-14849 CPD-15106);PubMed;COCONUT:(CNP0235373 CNP0332222);KNApSAcK:(5397);Natural Products:(UNPD183040 UNPD216713 UNPD10848 UNPD41971 UNPD165793 UNPD29213 UNPD137576 UNPD130979);PubChem:(5282166 14185727 14185728 42613954 44259096 44259142 44259144 131858129 138911130);CHEBI:(32082 144438);PubChem class - bio and metabolites;KEGG:(C12667);Biocyc:(CPD-13434 CPD-14849 CPD-15106)	20089214	649.13813	263.45125	1484_sirius_1522	1522
-2983	1	1	1	1	0.3429220840916421	-342.4482023076492	0.9989949748743717	44.7800068492363	C24H37NO7	[M + H]+	GWXXQQUUDNKHAL	InChI=1S/C24H37NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h6-7,12-20,26-29H,5,8-11H2,1-4H3	null	CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC	-1.13288295	""	COCONUT:(CNP0108791);Natural Products:(UNPD72611);SuperNatural:(SN00225113)	3178496	452.26511	421.40426757812503	3536_sirius_3651	3651
-2984	1	1	1	1	0.3428679671352898	-5.490815759515569	0.9999999999999999	133.98633778974454	C24H43NO	[M + H]+	GQCWFFNZERNJJC	InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)	null	CCCCCC=CCCCCCCCCC=CC=CC(=O)NCC(C)C	8.89999962	10338645;85114799;91697634	COCONUT:(CNP0186388);HMDB:(32032);Natural Products:(UNPD117895);PubChem:(10338645 85114799 91697634);SuperNatural:(SN00252562);PubChem class - bio and metabolites;Training Set;PubMed	19972170	362.34245	1028.5923302155802	13035_sirius_14058	14058
-2985	1	1	2	2	0.34281776899962424	-82.97295337765964	0.9999999999999999	88.59953227301837	C12H20O10	[M - H2O + H]+	ILLZAAKBNPACJI	InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2	D-Galactose, 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	-4.5999999	164618;3037029;21872861;25090753;50918855;100992081;129850836	MeSH:(164618);PubChem:(164618 3037029 21872861 25090753 50918855 100992081 129850836);PubMed	70	307.10285	232.07656250000002	1136_sirius_1167	1167
-2986	1	1	1	1	0.3428084778939635	-267.4569709337045	0.9959798994974873	48.09040247866132	C24H33NO6	[M + H]+	DXVSECGTPAMVGF	InChI=1S/C24H33NO6/c1-6-25(14-12-18-10-7-8-11-20(18)27-2)13-9-15-31-24(26)19-16-21(28-3)23(30-5)22(17-19)29-4/h7-8,10-11,16-17H,6,9,12-15H2,1-5H3	3-[ethyl-[2-(2-methoxyphenyl)ethyl]amino]propyl 3,4,5-trimethoxybenzoate	CCN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=CC=C2OC	4.4000001	352492	PubChem:(352492);PubChem class - safety and toxic	67108866	432.23899	631.1099999999999	7078_sirius_7488	7488
-2987	1	1	1	1	0.3427973464391375	-63.192347514966784	0.9999999999999999	144.5959035353811	C20H22O5	[M + H]+	RNTCLCBMCDZPHW	InChI=1S/C20H22O5/c1-5-7-13-9-15(23-3)19(21)17(11-13)25-18-12-14(8-6-2)10-16(24-4)20(18)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	null	COC1=CC(=CC(=C1O)OC2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.73072338	""	COCONUT:(CNP0116566);Natural Products:(UNPD229896)	2129920	343.15413	548.01390625	5438_sirius_5690	5690
-2988	1	1	1	1	0.3427649377714105	-223.52206104818873	0.9999999999999999	130.16151764124223	C23H33NO2	[M + H]+	BADPUGUHZNXNLE	InChI=1S/C23H33NO2/c1-2-3-4-5-6-8-12-20(13-9-7-10-16-23(25)26)17-21-14-11-15-22(18-21)19-24/h10-11,14-16,18,20H,2-9,12-13,17H2,1H3,(H,25,26)	null	CCCCCCCCC(CCCC=CC(=O)O)CC1=CC(=CC=C1)C#N	7.20261955	""	COCONUT:(CNP0056175 CNP0119814)	2097152	356.25907	583.2049999999999	6085_sirius_6414	6414
-2989	1	1	1	1	0.3425736217549173	-163.84957175531164	0.9999999999999999	149.62226054542322	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27986	957.5139740895022	12176_sirius_13082	13082
-2990	1	1	1	1	0.3425093012256853	-360.2829315306674	0.9999999999999999	53.283946473623615	C32H38N2O8	[M + H]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	579.27124	690.1340991210936	8286_sirius_8831	8831
-2991	1	1	1	1	0.34249962053616184	-76.87894190368108	0.9999999999999999	212.0608689034931	C15H20	[M + H]+	DUHPRWZONNFGFL	InChI=1S/C15H20/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,7,12,14H,6,8H2,1-4H3	null	CC1=C2C=CC(=C2C3C(C3(C)C)CC1)C	3.0999999	23427333	COCONUT:(CNP0160709);Natural Products:(UNPD153992 UNPD116051);PubChem:(23427333);SuperNatural:(SN00268784 SN00299702)	3178498	201.16418	491.605	4420_sirius_4585	4585
-2992	1	1	1	1	0.3424986129369993	-19.738159335890227	0.9999999999999999	233.75645163546892	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11751	703.7046875	8538_sirius_9107	9107
-2993	1	1	1	1	0.3424874881630714	-247.86847738336542	0.9999999999999999	72.93608425417476	C27H26O7	[M - H2O + H]+	SFPDWGMACFHDCC	InChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3	null	CC(=O)OCC1C(OC2=C1C=CC3=C2CCC4=C3C(=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC	4.76135302	""	COCONUT:(CNP0401200);SuperNatural:(SN00161504)	3145728	445.16503	526.65125	4978_sirius_5188	5188
-2994	1	1	1	1	0.34248326925129347	-58.60527087797631	0.9999999999999999	71.76233399048702	C19H28O10	[M - H2O + H]+	DWYFWLYCTOAXKY	InChI=1S/C19H28O10/c20-8-11-13(21)16(24)19(28-11)27-9-12-14(22)15(23)17(25)18(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	null	C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O	-1.60000002	14682811	COCONUT:(CNP0242858);Natural Products:(UNPD137256);PubChem:(14682811);SuperNatural:(SN00273877)	3178498	399.16608	224.8276889038086	1055_sirius_1085	1085
-2995	1	1	1	1	0.34247893365606175	-114.08659798187018	0.9999999999999999	120.26915006733756	C20H23NO2	[M + H]+	UZZFAUDNCIFFPM	InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3	Atherospermine	CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC	4.69999981	96918	COCONUT:(CNP0321627);HMDB:(30304);Natural Products:(UNPD143566);PubChem:(96918);SuperNatural:(SN00269229);PubChem class - bio and metabolites;MeSH:(96918);PubMed	19955790	310.18071	467.901875	4117_sirius_4259	4259
-2996	1	1	1	1	0.342393813485822	-142.7724261581729	0.9999999999999999	39.33435893475324	C19H15NO4	[M + H]+	LXDREMZQGAILJU	InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3	15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaene	COC1=C(C=C2C3=C(C4=CC5=C(C=C4C3)OCO5)N=CC2=C1)OC	3.5	5287652;5287653	COCONUT:(CNP0020240);MeSH:(5287652);PubChem:(5287652 5287653);PubMed;PubChem class - bio and metabolites	18874438	322.10866	603.817607421875	6470_sirius_6826	6826
-2997	1	1	1	1	0.34235084883614747	-85.1904305513609	0.9999999999999999	49.037593597779	C18H20O8	[M - H2O + H]+	MMESXCQWMJEGBH	InChI=1S/C18H20O8/c1-11(19)25-14-8-9-15(26-12(2)20)18(23,16(14)21)10-24-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3	null	CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)OC(=O)C	0.400000006	56958772;132849059	COCONUT:(CNP0180103);Natural Products:(UNPD206001);PubChem:(56958772 132849059)	2129922	347.11309	435.8028125	3669_sirius_3787	3787
-2998	1	1	1	1	0.3423262679307593	-222.24117606084513	0.9999999999999999	51.23835336089567	C17H23NO5	[M + H]+	MHMGNLHYGAYVJJ	InChI=1S/C17H23NO5/c1-20-14-6-10(7-15(21-2)16(14)22-3)17(19)23-13-8-11-4-5-12(9-13)18-11/h6-7,11-13,18H,4-5,8-9H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CCC(C2)N3	2.57393456	""	COCONUT:(CNP0193045);KNApSAcK:(36531);Natural Products:(UNPD111978);SuperNatural:(SN00226709)	3178512	322.16556	599.5475	6369_sirius_6714	6714
-2999	1	1	3	3	0.341994261620277	-5.203113968155117	0.9999999999999999	119.1493738142462	C22H24O7	[M - H2O + H]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	383.1498	615.2282984542846	6715_sirius_7093	7093
-3000	1	3	1	1	0.3419050083973268	-272.33907101910825	0.9999999999999999	19.589510386235297	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26324	707.5786328125	8608_sirius_9180	9180
-3001	1	1	1	1	0.3418912653862649	-321.8447371805422	0.9999999999999999	61.120510378716276	C25H39NO3	[M + H]+	OIDVFUQQVKYQTG	InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h7-8,14-16,18-19,23H,2-6,9-13,17,20-21H2,1H3,(H,26,27)(H,28,29)	null	CCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5	89825075;137955116	COCONUT:(CNP0168970);Training Set;PubChem:(89825075 137955116);additional	2637826	402.30095	897.03	11184_sirius_11976	11976
-3002	1	1	1	1	0.34180296411745426	-296.0650718354865	0.9844221105527641	39.08542072409559	C30H40N2O7	[M + H]+	FFDFSSKAIAZONP	InChI=1S/C30H40N2O7/c1-18(2)17-39-21-10-11-22(19(3)14-21)27(33)25-26(32(30(35)28(25)34)13-9-12-31(4)5)20-15-23(36-6)29(38-8)24(16-20)37-7/h10-11,14-16,18,26,33H,9,12-13,17H2,1-8H3	1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC(=C(C(=C3)OC)OC)OC)O	4.9000001	3978103;3978104;5975735;6287359;95370738;95370739;98484672;98484674	COCONUT:(CNP0334912 CNP0370810);PubChem:(3978103 3978104 5975735 6287359 95370738 95370739 98484672 98484674);SuperNatural:(SN00107340 SN00107341)	3145730	541.29139	655.0177539062499	7551_sirius_8005	8005
-3003	1	1	1	1	0.3417365714637921	-59.15679177489057	0.9999999999999999	101.88266003298409	C18H18O4	[M + H3N + H]+	JYFHBDZEZQMBMA	InChI=1S/C18H18O4/c1-12-4-7-15(19)14(10-12)16(20)8-5-13-6-9-17(21-2)18(11-13)22-3/h4-11,19H,1-3H3	3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one	CC1=CC(=C(C=C1)O)C(=O)C=CC2=CC(=C(C=C2)OC)OC	4.19999981	3849369;5939459	COCONUT:(CNP0024420);PubChem:(3849369 5939459);SuperNatural:(SN00009616);ZINC bio:(ZINC04252590);additional;Training Set	3694594	316.15492	348.66999999999996	2736_sirius_2816	2816
-3004	1	1	1	1	0.34169596689075915	-16.38167374169232	0.9999999999999999	105.3236697456135	C19H28O10	[M + H3N + H]+	UWKRNCNWJVCHGZ	InChI=1S/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2	null	C1C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=CC=C3)CO)O)O)O)(CO)O	-1.29999995	10993414	COCONUT:(CNP0300934);KNApSAcK:(33365);Natural Products:(UNPD56968);PubChem:(10993414);SuperNatural:(SN00039234);ZINC bio:(ZINC49181913);additional;Training Set	3727378	434.20271	291.8645464223412	1914_sirius_1963	1963
-3005	1	1	1	1	0.34143451976650196	-199.8096497180596	0.9999999999999999	47.92658470819768	C18H25N3O6	[M + H]+	MVTRAKCVUOLTBC	InChI=1S/C18H25N3O6/c1-3-12(2)16(17(25)20-9-14(22)19-10-15(23)24)21-18(26)27-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,21,26)(H,23,24)	N-(N-(N-((Phenylmethoxy)carbonyl)-L-isoleucyl)glycyl)glycine	CCC(C)C(C(=O)NCC(=O)NCC(=O)O)NC(=O)OCC1=CC=CC=C1	1.39999998	7408168;7408169;17972112;133126826;139596154	PubChem:(7408168 7408169 17972112 133126826 139596154);NORMAN:(NS00061451)	262146	380.18212	227.456875	1090_sirius_1120	1120
-3006	1	1	1	1	0.34141838651333817	-328.11509444075296	0.9999999999999999	105.68862709297278	C28H37NO5	[M + H]+	OOAZQSPTORZMJI	InChI=1S/C28H37NO5/c1-5-27(30)29(18-21-10-11-24-25(16-21)34-19-33-24)14-12-28(13-15-32-26(17-28)20(2)3)22-8-6-7-9-23(22)31-4/h6-11,16,20,26H,5,12-15,17-19H2,1-4H3	N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide	CCC(=O)N(CCC1(CCOC(C1)C(C)C)C2=CC=CC=C2OC)CC3=CC4=C(C=C3)OCO4	5.30000019	3732229;40979126;40979128;40979131;40979133	PubChem:(3732229 40979126 40979128 40979131 40979133);COCONUT:(CNP0281750)	2097154	468.27507	819.615	10183_sirius_10911	10911
-3007	1	1	1	1	0.3413044743693535	-93.79733565466879	0.9999999999999999	85.51534778703981	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.21791	654.7919140624999	7545_sirius_7999	7999
-3008	1	1	1	1	0.3412465248981225	-53.32299062595059	0.9999999999999999	114.17524640732766	C17H21NO3	[M + H]+	DDDBNNKSLDKJON	InChI=1S/C17H21NO3/c1-3-13(2)11-18-17(19)7-5-4-6-14-8-9-15-16(10-14)21-12-20-15/h4-10,13H,3,11-12H2,1-2H3,(H,18,19)	Piperchabamide E	CCC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.57123089	46228144	COCONUT:(CNP0263292);Natural Products:(UNPD138687);PubChem:(46228144);SuperNatural:(SN00250113);PubMed	3178562	288.16031	657.635	7573_sirius_8027	8027
-3009	1	1	2	2	0.3409702014929288	-73.92950645283348	0.9999999999999999	62.827282987068	C18H18O3	[M - H2O + H]+	CVKZUSHLSUSKTM	InChI=1S/C18H18O3/c1-13-4-8-15(9-5-13)16(19)10-6-14-7-11-17(20-2)18(12-14)21-3/h4-12H,1-3H3	3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one	CC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC	4.0	2794849;5712096;51404445	PubChem class - safety and toxic;PubChem:(2794849 5712096 51404445);PubMed	67108930	265.12276	299.81125000000003	2047_sirius_2102	2102
-3010	1	1	1	1	0.3408271762814979	-184.73334294465175	0.9999999999999999	52.568770491382324	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12351	359.83359375	2879_sirius_2964	2964
-3011	1	1	1	1	0.34081653277812685	-236.776267765675	0.9999999999999999	44.584944589892466	C36H40N2O6	[M + Na]+	SEDFVUVIYVGVLK	InChI=1S/C36H40N2O6/c1-41-33-17-23-9-11-37-29(25(23)19-35(33)43-3)15-21-5-7-31(39)27(13-21)28-14-22(6-8-32(28)40)16-30-26-20-36(44-4)34(42-2)18-24(26)10-12-38-30/h5-8,13-14,17-20,29-30,37-40H,9-12,15-16H2,1-4H3	null	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)OC)O)OC	5.5	2752176;7163205;7163206;7163207;7163208;7163209;7163210	COCONUT:(CNP0295253);PubChem:(2752176 7163205 7163206 7163207 7163208 7163209 7163210);SuperNatural:(SN00136748 SN00130090 SN00130089);ZINC bio:(ZINC04273395 ZINC04273396 ZINC68568485)	3153922	619.27876	778.85875	9730_sirius_10413	10413
-3012	1	1	1	1	0.3408075409928864	-14.698313051722224	0.9999999999999999	43.81119094402654	C27H30O17	[M + H]+	RPVIQWDFJPYNJM	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2	Quercetin-3,4''-diglucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.39999998	5320835;11215769;22630387;44259154;90949008	HMDB:(37363);SuperNatural:(SN00245584 SN00039489 SN00262848 SN00168183);ZINC bio:(ZINC49781425);additional;MeSH:(5320835);Plantcyc:(CPD-14753);PubMed;COCONUT:(CNP0301186);KNApSAcK:(5436);Natural Products:(UNPD97074 UNPD197040 UNPD19748);PubChem:(5320835 11215769 22630387 44259154 90949008);CHEBI:(131498);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14753)	20637822	627.1563	264.1523545265198	1481_sirius_1519	1519
-3013	1	1	1	1	0.3407932987303706	-116.15226656770623	0.9999999999999999	120.06855799549919	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.3054	890.1222570800782	11101_sirius_11887	11887
-3014	1	1	1	1	0.34077696535099306	-76.7500716701779	0.9999999999999999	41.71205584969879	C26H28O13	[M + Na]+	UGZKXZGXGFWBLZ	InChI=1S/C26H28O13/c1-10-24(39-25-22(33)20(31)16(30)9-35-25)21(32)23(34)26(36-10)37-13-6-14(28)19-15(29)8-17(38-18(19)7-13)11-2-4-12(27)5-3-11/h2-8,10,16,20-28,30-34H,9H2,1H3	7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(CO5)O)O)O	-0.200000003	11968740;21550488	COCONUT:(CNP0179507);Natural Products:(UNPD125622);PubChem:(11968740 21550488);SuperNatural:(SN00311496 SN00164114)	3178498	571.14292	355.82734374999995	2826_sirius_2909	2909
-3015	1	1	2	2	0.3406569599268162	-152.93741429920968	0.9999999999999999	87.89480782608179	C18H29NO2	[M + H]+	NAWJHHYDDZFUPG	InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)	null	CCCCCCCCCC(=O)NCCC1=CC=C(C=C1)O	5.19999981	10891630	COCONUT:(CNP0336629);PubChem:(10891630);PubMed	2097218	292.22783	763.22	9532_sirius_10195	10195
-3016	1	1	2	2	0.3405637952519144	-67.74674866229623	0.9999999999999999	228.34042449040726	C13H22O2	[M + H]+	UEEJDIUOCUCVHN	InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3	3-Oxo-7,8-dihydro-.alpha.-ionol	CC1=CC(=O)CC(C1CCC(C)O)(C)C	1.89999998	118284;14135400;45257929;90721715	NORMAN:(NS00058592);COCONUT:(CNP0262013);Natural Products:(UNPD42361 UNPD169563 UNPD74904);PubChem:(118284 14135400 45257929 90721715);SuperNatural:(SN00319658 SN00227682 SN00358402);YMDB:(1607);PubMed	3506242	211.16966	354.74570635226326	2814_sirius_2897	2897
-3017	1	1	1	1	0.3405357533443197	-34.97227729852929	0.9999999999999999	36.41118640374796	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19644	519.9014815537284	4864_sirius_5068	5068
-3018	1	4	1	1	0.3405059743084633	-238.27003320229252	0.9999999999999999	26.42035119634206	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26315	712.4465661621093	8768_sirius_9355	9355
-3019	1	1	1	1	0.34045121127209355	-184.1967009373913	0.9999999999999999	122.44573526552583	C18H27NO2	[M + H]+	DFVKPGVWNQLMAR	InChI=1S/C18H27NO2/c1-3-5-6-8-14-12-15(20)13-17(21)18(14)16-9-7-11-19(16)10-4-2/h4,12-13,16,20-21H,2-3,5-11H2,1H3	null	CCCCCC1=C(C(=CC(=C1)O)O)C2CCCN2CC=C	4.42431498	""	COCONUT:(CNP0134835)	2097152	290.21221	435.41031250000003	3667_sirius_3785	3785
-3020	1	1	1	1	0.3403496203404329	-203.2884196296808	0.9999999999999999	40.25169746398611	C16H19NO5	[M - H2O + H]+	QBSQNEKMBXTFLB	InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O	1.86034572	""	COCONUT:(CNP0275288);Natural Products:(UNPD146600);SuperNatural:(SN00288244)	3178496	288.12359	516.7311132812499	4805_sirius_5006	5006
-3021	1	1	1	1	0.34028018775920804	-259.25438481569296	0.9999999999999999	100.80301132139672	C29H39NO	[M + H]+	KJDSEFLYDWGLDK	InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3	null	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C	7.0	101879483	PubChem:(101879483);COCONUT:(CNP0270708)	2097154	418.31094	993.1090624999999	12660_sirius_13652	13652
-3022	1	1	1	1	0.3402452896124801	-186.59056069924455	0.9999999999999999	28.42128879127079	C17H19NO6	[M + Na]+	KVDJNJFVMRWUNC	InChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)	4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic Acid	CC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)OC)CCCC(=O)O)O	1.20000005	875512;875513;2889764;7068187;7068188	COCONUT:(CNP0066895 CNP0371619);PubChem:(875512 875513 2889764 7068187 7068188);SuperNatural:(SN00094216 SN00094215);ZINC bio:(ZINC19792827 ZINC19792828)	3153922	356.1109	545.545055847168	5379_sirius_5621	5621
-3023	1	3	1	3	0.34023729830132804	-263.31582780877847	0.040703517587939705	33.64820818154769	C15H24N4O2	[M + Na]+	PDHMWWBAQJNDIP	InChI=1S/C15H24N4O2/c1-12-10-14(17-6-4-8-20-2)19-15(13(12)11-16)18-7-5-9-21-3/h10H,4-9H2,1-3H3,(H2,17,18,19)	2,6-Bis(3-methoxypropylamino)-3-cyano-4-methylpyridine	CC1=CC(=NC(=C1C#N)NCCCOC)NCCCOC	2.5	103906	NORMAN:(NS00032304);PubChem class - safety and toxic;PubChem:(103906)	67371010	315.17865	233.77984375	1152_sirius_1183	1183
-3024	1	1	2	2	0.3401984120792932	-70.66274329536185	0.9999999999999999	82.87640808059255	C10H12O5	[M + H]+	ZTHYODDOHIVTJV	InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3	Tenox PG	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	1.34195817	4947;59884272	HMDB:(33835);PubChem class - food;SuperNatural:(SN00143267);ZINC bio:(ZINC01532172);additional;HSDB:(121-79-9);MeSH:(4947);PubMed;NORMAN:(NS00013163);COCONUT:(CNP0265257);Natural Products:(UNPD139865);PubChem:(4947 59884272);CHEBI:(10607);PubChem class - bio and metabolites;KEGG:(C11155);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-6542)	255650670	213.07617	302.65312499999993	2095_sirius_2152	2152
-3025	1	1	1	1	0.34013003971257244	-103.66214931695764	0.9999999999999999	53.77505213442414	C14H17NO2	[M + H]+	LAPTWLCIZWFMJK	InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3	1-(m-Methoxycinnamoyl)pyrrolidine	COC1=CC=CC(=C1)C=CC(=O)N2CCCC2	2.29999995	595057;5373710;97305726	COCONUT:(CNP0238504);HMDB:(38839);Natural Products:(UNPD158048 UNPD218033);PubChem:(595057 5373710 97305726);SuperNatural:(SN00226915);ZINC bio:(ZINC14504899);PubChem class - bio and metabolites	19963914	232.13363	394.7307403564453	3266_sirius_3366	3366
-3026	1	1	1	1	0.3400458243329553	-220.84397137477225	0.9999999999999999	43.82934075090621	C18H26N2O5	[M + H]+	ZSGFZAPEVRGUAR	InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21)	Oprea1_522639	CCOC(=O)C1CCN(CC1)CNC(=O)C2=CC(=C(C=C2)OC)OC	2.0	17368311	COCONUT:(CNP0240242);Training Set;PubChem:(17368311)	2113538	351.19181	422.0921875	3546_sirius_3661	3661
-3027	1	1	2	2	0.3400339585571496	-147.81913828421528	0.9999999999999999	202.70623832552286	C27H36O3	[M + H]+	VJDIRPCMDCBBTO	InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3	null	CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C	6.5999999	87443545	PubChem:(87443545);COCONUT:(CNP0344117)	2097154	409.27425	665.425	7703_sirius_8170	8170
-3028	1	1	1	3	0.33998356255415063	-347.54794683429077	0.034170854271356785	35.008746543575796	C27H31N5O4	[M + H]+	WWZHGGWJBZVVED	InChI=1S/C27H31N5O4/c1-27(2,3)22-13-14-28-25(32-22)30-20-15-34-24-21(16-35-23(20)24)31-26(33)29-17-9-11-19(12-10-17)36-18-7-5-4-6-8-18/h4-14,20-21,23-24H,15-16H2,1-3H3,(H,28,30,32)(H2,29,31,33)	1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea	CC(C)(C)C1=NC(=NC=C1)NC2COC3C2OCC3NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5	4.0	11941644	COCONUT:(CNP0041635);PubChem:(11941644);SuperNatural:(SN00014989);ZINC bio:(ZINC08297259)	3153922	490.24417	675.845	8028_sirius_8536	8536
-3029	1	1	1	1	0.3398511033805929	-64.98074693583212	0.9999999999999999	50.654180192163984	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04975	505.18706885814663	4609_sirius_4796	4796
-3030	1	1	1	1	0.33978901429859026	-22.627740573402125	0.9999999999999999	146.83911067746496	C20H30O12	[M + H]+	DORPKYRPJIIARM	InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3	Decaffeoyl-acteoside	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O	-1.89999998	11754080;13889681	HMDB:(39233);SuperNatural:(SN00163461 SN00038587 SN00402097);ZINC bio:(ZINC38139555);additional;MeSH:(13889681);PubMed;COCONUT:(CNP0277770);KNApSAcK:(30098);Natural Products:(UNPD148498 UNPD66169);PubChem:(11754080 13889681);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439262	463.18128	195.88718749999998	808_sirius_828	828
-3031	1	1	1	1	0.33976863510655353	-337.1939469685986	0.9919597989949749	45.552584136618165	C29H29NO5	[M + H]+	JEHQKHLZUCYKBX	InChI=1S/C29H29NO5/c1-18-22-9-10-25(31)24(28(22)35-29(32)23(18)13-19-7-5-4-6-8-19)17-30-12-11-20-14-26(33-2)27(34-3)15-21(20)16-30/h4-10,14-15,31H,11-13,16-17H2,1-3H3	null	CC1=C(C(=O)OC2=C1C=CC(=C2CN3CCC4=CC(=C(C=C4C3)OC)OC)O)CC5=CC=CC=C5	4.69999981	71755115	COCONUT:(CNP0192782 CNP0355474);PubChem:(71755115);SuperNatural:(SN00115998)	3145730	472.21278	486.47343750000005	4353_sirius_4515	4515
-3032	1	1	1	1	0.3396035222336669	-187.4024392209304	0.9999999999999999	43.592864754159336	C17H21NO5	[M + Na]+	WAGZSQGCUXDBOA	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6,10-11H,5,7-9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)propanoyl]-2,3-dihydropyridin-6-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCC=CC2=O	1.89999998	613753	COCONUT:(CNP0303709);Natural Products:(UNPD60203);PubChem:(613753);SuperNatural:(SN00143379);additional;MeSH:(613753);Training Set;PubMed;KEGG Mine	8593653830	342.13151	551.4926391601562	5489_sirius_5747	5747
-3033	1	1	1	1	0.33935631156501	-207.36610740743026	0.9999999999999999	74.8307151834084	C15H21NO7	[M + H]+	QBEQPOXXRDGNSS	InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-4-9(6-10)21-2/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)	3-methoxyphenyl 2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)CO)O)O	-0.571384788	906783;3457340;6545355;11088718;11874701;40630489;40630490;40630509;40630510;124771481;124771482;124771483	COCONUT:(CNP0373326);PubChem:(906783 3457340 6545355 11088718 11874701 40630489 40630490 40630509 40630510 124771481 124771482 124771483);SuperNatural:(SN00070131);ZINC bio:(ZINC04043576)	3153922	328.1397	67.405	313_sirius_321	321
-3034	1	1	1	1	0.33924441763039814	-80.76108125156266	0.9999999999999999	66.10782387088747	C21H30O8	[M + H3N + H]+	GTRRRRNDNBGXLO	InChI=1S/C21H30O8/c1-9-4-11(27-20-18(25)17(24)16(23)15(8-22)29-20)6-21(3)7-14-12(5-13(9)21)10(2)19(26)28-14/h11-18,20,22-25H,1-2,4-8H2,3H3	(3aR,4aS,7S,8aR,9aR)-8a-methyl-3,5-dimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one	CC12CC(CC(=C)C1CC3C(C2)OC(=O)C3=C)OC4C(C(C(C(O4)CO)O)O)O	0.5	21575201	COCONUT:(CNP0214913);Natural Products:(UNPD109267);PubChem:(21575201);SuperNatural:(SN00243430)	3178498	428.22843	402.94764404296876	3360_sirius_3471	3471
-3035	1	1	1	1	0.33913227017746145	-107.51337396590586	0.9989949748743718	3.3791344993595036	C17H28O6	[M + Na]+	JDKSTARXLKKYPS	InChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21)	ACMC-20mbhq	CC(=C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O	4.69999981	14453192	PubChem:(14453192);PubChem class - safety and toxic	67108866	351.17621	721.94375	8926_sirius_9529	9529
-3036	1	1	3	3	0.3389893987668777	-56.439758711658506	0.9999999999999999	59.45110468463818	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11758	619.6741406250001	6813_sirius_7203	7203
-3037	1	1	1	1	0.33895184405971707	-176.5763300402296	0.9999999999999999	61.537648051238165	C17H23NO2	[M + H]+	YWSBLRVYERODQE	InChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3	1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane	COC1=CC=CC=C1OCC#CCN2CCCCCC2	3.20000005	2215929;2215930	PubChem:(2215929 2215930);CHEBI:(104194)	34	274.18069	731.23046875	9096_sirius_9716	9716
-3038	1	1	1	1	0.3389367237051188	-361.45937545844544	0.992964824120603	37.178299871634145	C18H25NO7	[M + H]+	HIJHNNAKJPQRND	InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-11(22-4)6-8-12/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)	N-[8-Hydroxy-6-(4-methoxy-phenoxy)-2,2-dimethyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-yl]-acetamide	CC(=O)NC1C(C2C(COC(O2)(C)C)OC1OC3=CC=C(C=C3)OC)O	0.699999988	3151000;7164159;7164160;7164161;7164162;11874663;11887440;11887441;11887442;11887443;42560136;42560137	COCONUT:(CNP0319122);PubChem:(3151000 7164159 7164160 7164161 7164162 11874663 11887440 11887441 11887442 11887443 42560136 42560137);SuperNatural:(SN00070051);PubMed;ZINC bio:(ZINC04043164)	3153986	368.17078	263.8881640625	1501_sirius_1539	1539
-3039	1	1	1	1	0.33883496208144087	-117.58231139275475	0.9999999999999999	39.11064953621196	C13H17NO2	[M + H]+	FUFXUDYTHVEYBS	InChI=1S/C13H17NO2/c15-13(12-4-2-1-3-5-12)6-7-14-8-10-16-11-9-14/h1-5H,6-11H2	Oprea1_868357	C1COCCN1CCC(=O)C2=CC=CC=C2	1.20000005	408261;3827413	NORMAN:(NS00043049);PubChem:(408261 3827413);PubMed	262210	220.13361	477.476875	4231_sirius_4381	4381
-3040	1	1	1	1	0.3387229367633958	-357.7271581802237	0.9964824120603013	47.5432693056554	C26H37NO7	[M + H]+	MTEKJUQZXSIOQR	InChI=1S/C26H37NO7/c1-6-11-27(18(2)14-19-9-10-21(28)22(29)15-19)12-7-8-13-34-26(30)20-16-23(31-3)25(33-5)24(17-20)32-4/h9-10,15-18,28-29H,6-8,11-14H2,1-5H3	4-(2-(N-Propyl-N-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)-o-catechol	CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O	5.0	57003	PubChem:(57003);PubChem class - safety and toxic	67108866	476.26473	704.2025	8556_sirius_9126	9126
-3041	1	1	1	1	0.3387115085943058	-246.1161998838241	0.9994974874371859	46.04176968464567	C28H30N2O2	[M + H]+	NIIIAHQOCFDWKK	InChI=1S/C28H30N2O2/c29-22-23-9-7-14-27(21-23)32-20-8-17-30-18-15-26(16-19-30)28(31,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,26,31H,8,15-20H2	null	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC(=C4)C#N	5.0999999	44907115	PubChem:(44907115);CHEBI:(93551)	34	427.23875	758.48	9477_sirius_10138	10138
-3042	1	1	3	3	0.3386532977026299	-70.4032501909605	0.9999999999999999	138.0653786053703	C13H16O4	[M - H2O + H]+	MVLZLHBOBVWBQS	InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3	bmse010090	CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC	2.20502782	362712;5387771	COCONUT:(CNP0330794);Natural Products:(UNPD95636);PubChem:(362712 5387771);CHEBI:(86550);PubMed;KEGG Mine	8592064610	219.10202	291.5667617034912	1905_sirius_1954	1954
-3043	1	1	1	1	0.33855145840047407	-424.56682813116174	0.9999999999999999	50.13348738395892	C23H21NO8	[M + H]+	FEQOZWRQPASHRV	InChI=1S/C23H21NO8/c1-3-29-23(27)21-18(12-8-9-15(16(10-12)28-2)30-11-17(24)25)19-20(32-21)13-6-4-5-7-14(13)31-22(19)26/h4-10,18,21H,3,11H2,1-2H3,(H2,24,25)	null	CCOC(=O)C1C(C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC(=C(C=C4)OCC(=O)N)OC	2.29999995	71753699;96544264;96544265;96544266;96544267	COCONUT:(CNP0399938);PubChem:(71753699 96544264 96544265 96544266 96544267);SuperNatural:(SN00113219 SN00113221 SN00113220 SN00113222);ZINC bio:(ZINC79188844 ZINC79188846 ZINC79188850 ZINC79188854)	3153922	440.13475	278.70765625	1701_sirius_1745	1745
-3044	1	1	1	1	0.338394057875459	-91.86586583426359	0.9999999999999999	111.62155125045435	C23H26O7	[M + H]+	UAFHDDGMOVOBAW	InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3	Neoisostegane	COC1=C(C=C2C(=C1)CC3COC(=O)C3CC4=C(C(=C(C=C42)OC)OC)OC)OC	3.5999999	160284;442918;118701425	COCONUT:(CNP0160837);KNApSAcK:(2613);Natural Products:(UNPD56757);PubChem:(160284 442918 118701425);SuperNatural:(SN00274655 SN00157691);CHEBI:(7505);MeSH:(160284 442918);KEGG:(C10707);PubMed	3178870	415.17563	616.64609375	6745_sirius_7128	7128
-3045	1	1	1	1	0.3382055354146767	-250.45978586886667	0.9954773869346735	41.951143945488894	C21H28N2O5	[M + H]+	FEZBIKUBAYAZIU	InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)	Benzacot	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.64181447	5577;25273237;92044365	HMDB:(14800);SuperNatural:(SN00001631);ZINC bio:(ZINC00538509);additional;HSDB:(138-56-7);MeSH:(5577);PubMed;NORMAN:(NS00010374);COCONUT:(CNP0037955 CNP0122584);PubChem:(5577 25273237 92044365);CHEBI:(27796);PubChem class - bio and metabolites;KEGG:(C07178);PubChem class - safety and toxic;Training Set;PubChem class - drug	121398126	389.20811	496.96750000000003	4517_sirius_4691	4691
-3046	1	1	1	1	0.33820506949872803	-3.019550856605159	0.9999999999999999	6026.909931624459	C26H52NO7P	[M + H]+	YAMUFBLWGFFICM	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1	Lysolecithin	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	5.80000019	440164;3082003;6030826;5280634;5313986;5313987;5313988;6449974;10075405;10075406;16081932;24779466;57369594;57369595;71309832;71309833;88895073;117064622;117064623;118976075;131707439;131707440	HMDB:(2815);SuperNatural:(SN00036456 SN00036457);ZINC bio:(ZINC08218947 ZINC08218951);additional;MeSH:(440164 5313988 6449974 16081932);PubMed;Lipid:(LPC(18:1));COCONUT:(CNP0152025);Natural Products:(UNPD65944);PubChem:(440164 3082003 6030826 5280634 5313986 5313987 5313988 6449974 10075405 10075406 16081932 24779466 57369594 57369595 71309832 71309833 88895073 117064622 117064623 118976075 131707439 131707440);CHEBI:(72589 28610);PubChem class - bio and metabolites;KEGG:(C03916);YMDB:(1190 1810);Training Set;Biocyc:(CPD-8346)	4315539822	522.35617	800.7500973451929	9952_sirius_10659	10659
-3047	1	1	1	1	0.338174537480771	-307.18474041392557	0.9999999999999999	46.764420913847765	C26H35NO4	[M + H]+	PEKCMKQLYHFDRC	InChI=1S/C26H35NO4/c1-20(28)27(18-21-11-12-23(29-4)24(17-21)30-5)15-13-26(22-9-7-6-8-10-22)14-16-31-25(2,3)19-26/h6-12,17H,13-16,18-19H2,1-5H3	Oprea1_199099	CC(=O)N(CCC1(CCOC(C1)(C)C)C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC	4.19999981	1119828;1119829;3129830	COCONUT:(CNP0365021);PubChem:(1119828 1119829 3129830);SuperNatural:(SN00048606 SN00048605);ZINC bio:(ZINC00856838 ZINC00856839)	3153922	426.26448	852.77390625	10593_sirius_11348	11348
-3048	1	1	1	1	0.3381714642315759	-293.4812051961005	0.9999999999999999	199.78415044890144	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.4218	927.8016006469727	11682_sirius_12535	12535
-3049	1	1	2	2	0.3381522250271262	-41.73866501680376	0.9999999999999999	146.25086999870967	C13H20O4	[M + H]+	IQDBNCDDNJCNDB	InChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h2,9H,1,3-8,10H2,(H,14,15)(H,16,17)	null	C=CCCCCCCC(=CCC(=O)O)C(=O)O	3.29999995	125416081	COCONUT:(CNP0288910);Training Set;PubChem:(125416081)	2113538	241.14375	313.8434375	2260_sirius_2319	2319
-3050	1	1	1	1	0.33811063490143917	-410.21115352370964	0.9964824120603015	58.55659398315584	C29H35NO5	[M + H]+	IDMKVMLCRWQDHW	InChI=1S/C29H35NO5/c1-32-26-20-25(21-27(33-2)28(26)34-3)29(31)35-19-11-10-17-30(22-24-14-8-5-9-15-24)18-16-23-12-6-4-7-13-23/h4-9,12-15,20-21H,10-11,16-19,22H2,1-3H3	4-[benzyl(phenethyl)amino]butyl 3,4,5-trimethoxybenzoate	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN(CCC2=CC=CC=C2)CC3=CC=CC=C3	5.9000001	3051135	PubChem:(3051135);PubChem class - safety and toxic	67108866	478.25908	876.61	10910_sirius_11684	11684
-3051	1	1	1	1	0.3381092553658182	-159.92335285988938	0.9999999999999999	63.820052269871816	C17H22N2O2	[M + H]+	FOQITOYKZKWYJA	InChI=1S/C17H22N2O2/c20-16-11-15(17(21)18-9-5-2-6-10-18)13-19(16)12-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2	1-Benzyl-4-piperidinocarbonyl-2-pyrrolidinone	C1CCN(CC1)C(=O)C2CC(=O)N(C2)CC3=CC=CC=C3	1.20000005	217801	PubChem:(217801);PubChem class - safety and toxic	67108866	287.17594	364.14937499999996	2930_sirius_3015	3015
-3052	1	1	1	1	0.3380981885747581	-89.43079755916487	0.9999999999999999	68.67150277348993	C9H15NO5	[M - H2O + H]+	JJVPSBMKPFLOJL	InChI=1S/C9H15NO5/c1-3-5(4-2)7(11)10-6(8(12)13)9(14)15/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)	2-(2-ethylbutanoylamino)propanedioate	CCC(CC)C(=O)NC(C(=O)O)C(=O)O	0.699999988	18424121;21751412;91872674	MeSH:(21751412);PubChem:(18424121 21751412 91872674);PubMed	70	200.09215	270.74203124999997	1599_sirius_1640	1640
-3053	1	1	1	1	0.33807341447589345	-118.07222776998302	0.9999999999999999	68.82783722275198	C21H24O5	[M - H2O + H]+	SMOHLDSEWHACKE	InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3	4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC	3.70000005	25774967;25774968;25774969;25774970;44715837;129317309;137705534	COCONUT:(CNP0268822);KNApSAcK:(33059);Natural Products:(UNPD188744 UNPD142137);PubChem:(25774967 25774968 25774969 25774970 44715837 129317309 137705534);SuperNatural:(SN00020359 SN00020357 SN00020358 SN00020360);ZINC bio:(ZINC13480169 ZINC13480170 ZINC13480171 ZINC13480172);additional;Training Set;KEGG Mine	8593661970	339.15975	746.806015625	9307_sirius_9948	9948
-3054	1	3	1	1	0.33800784193913447	-431.2384508464796	0.9999999999999999	27.34855124000046	C31H34N2O7	[M + Na]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	569.22674	616.5434375	6741_sirius_7122	7122
-3055	1	1	1	1	0.3377019372555477	-104.11546295098458	0.9999999999999999	119.65481491183172	C18H27NO	[M + H]+	NJYJQJLVTPRPFK	InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(20)19-16-13-14-17-19/h10-12,15H,2-5,8-9,13-14,16-17H2,1H3	null	CCCCCC#CCCC=CC=CC(=O)N1CCCC1	4.97160673	""	COCONUT:(CNP0223068);Natural Products:(UNPD22953)	2129920	274.21687	763.6772098064423	9537_sirius_10200	10200
-3056	1	1	1	1	0.337435661923561	-109.58816003714077	0.9999999999999999	43.49631100421617	C19H30O10	[M + Na]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	441.17388	404.375	3385_sirius_3496	3496
-3057	1	1	3	3	0.33738814221690866	-30.394767405143025	0.9999999999999999	31.149213489600506	C17H19NO4	[M - H2O + H]+	VOXQNTWMJFAWIA	InChI=1S/C17H19NO4/c19-17(18-8-2-1-3-9-18)16-14(22-16)7-5-12-4-6-13-15(10-12)21-11-20-13/h4-7,10,14,16H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4	2.20000005	10902686;94203017;94203018;94203019;94203020	COCONUT:(CNP0406641);PubChem:(10902686 94203017 94203018 94203019 94203020);SuperNatural:(SN00039211 SN00039213 SN00039214 SN00039212);ZINC bio:(ZINC49181741 ZINC49181744 ZINC49181747 ZINC49181750);additional;Training Set;KEGG Mine	8593629186	284.12891	424.15794921875	3564_sirius_3679	3679
-3058	1	1	1	2	0.33731459353934434	-270.8762852658459	0.05829145728643216	41.889363439666845	C28H33N5O	[M + Na]+	HWDAHYQZKZVBEO	InChI=1S/C28H33N5O/c1-19-30-26(20-9-11-23(12-10-20)32(2)3)16-27(31-19)25-18-33-14-13-22(25)15-24(33)17-29-28(34)21-7-5-4-6-8-21/h4-12,16,22,24-25H,13-15,17-18H2,1-3H3,(H,29,34)	null	CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)N(C)C	4.0999999	26742488	COCONUT:(CNP0046025 CNP0059712);PubChem:(26742488);SuperNatural:(SN00021673);ZINC bio:(ZINC15672646)	3153922	478.25679	866.3875	10788_sirius_11559	11559
-3059	1	1	1	1	0.33729135088127715	-116.54884179799136	0.9999999999999999	197.34620713229378	C18H33NO3	[M + H]+	YWPIANMBCWTPEE	InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)	null	CCCCCCC=CCCCCCCCC(=O)NCC(=O)O	5.5	90436294;122391304;123806906	COCONUT:(CNP0081796);PubChem:(90436294 122391304 123806906);CHEBI:(134042 136618)	2097186	312.25411	532.1631445312499	5112_sirius_5332	5332
-3060	1	1	1	1	0.3372376405683819	-102.27813406256179	0.9999999999999999	39.266678985479004	C16H19NO4	[M + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	290.13911	513.808485135609	4761_sirius_4956	4956
-3061	1	1	1	1	0.3371846357495801	-46.406939147691915	0.9999999999999999	86.81275897179066	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10194	525.2237499999999	4955_sirius_5164	5164
-3062	1	1	3	3	0.3371529961624154	-95.3809719303309	0.9999999999999999	196.23851726731374	C12H16O8	[M - H2O + H]+	NXMDETQZWAXQAU	InChI=1S/C12H16O8/c13-3-6-1-2-7(19-6)5-18-12-11(17)10(16)9(15)8(4-14)20-12/h1-3,8-12,14-17H,4-5H2	5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carbaldehyde	C1=C(OC(=C1)C=O)COC2C(C(C(C(O2)CO)O)O)O	-1.70000005	9965727;11594441;18652368;57206194	COCONUT:(CNP0107104);PubChem:(9965727 11594441 18652368 57206194);SuperNatural:(SN00160724);PubMed	3145794	271.08168	62.34	207_sirius_215	215
-3063	1	1	2	2	0.33704615707004343	-75.79222525048412	0.9999999999999999	151.30417736853136	C22H26O7	[M - H2O + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	385.16487	667.6900202178956	7766_sirius_8239	8239
-3064	1	1	1	1	0.33694137101793065	-163.54442835478324	0.9999999999999999	40.32627744574307	C21H37NO12	[M + H]+	JBKLSCYIAAZAKZ	InChI=1S/C21H37NO12/c1-10-17(31-11(2)24)15(27)19(32-12(3)25)21(30-10)34-18-14(26)13(9-23)33-20(16(18)28)29-8-6-4-5-7-22/h10,13-21,23,26-28H,4-9,22H2,1-3H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C	-1.89999998	129626724	PubChem:(129626724);CHEBI:(138187)	34	496.23951	288.84875	1870_sirius_1919	1919
-3065	1	1	1	1	0.3369054248547878	-342.5364358743835	0.9999999999999999	52.04043461769752	C32H40N2O4	[M + H]+	BCHAHRQFLUMPLN	InChI=1S/C32H40N2O4/c1-2-3-4-5-6-7-28(35)15-10-24-12-17-30(37)31(22-24)38-19-18-25-11-16-29(36)27(21-25)20-23-8-13-26(14-9-23)32(33)34/h6-9,11-14,16-17,21-22,32,36-37H,2-5,10,15,18-20,33-34H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC=C(C=C3)C([NH3+])N	0.0	""	COCONUT:(CNP0087739 CNP0334753);SuperNatural:(SN00176768)	3145728	517.30657	792.3768749999999	9876_sirius_10572	10572
-3066	1	1	1	2	0.33677922919203723	-349.01668897070215	0.10552763819095477	37.10808127933363	C16H23N5O10	[M + Na]+	JOWDTKJALXWMTG	InChI=1S/C16H23N5O10/c17-6(4-22)12(26)19-7(5-23)13(27)20-8-9(24)10(25)14(31-11(8)15(28)29)21-3-1-2-18-16(21)30/h1-3,6-11,14,22-25H,4-5,17H2,(H,19,26)(H,20,27)(H,28,29)	null	C1=CN(C(=O)N=C1)C2C(C(C(C(O2)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N)O)O	-5.13668919	""	COCONUT:(CNP0230000);Natural Products:(UNPD147512);SuperNatural:(SN00352185)	3178496	468.13313	501.4325	4569_sirius_4749	4749
-3067	1	1	1	1	0.3367020223542274	-21.015826738618827	0.9999999999999999	103.72616404707641	C22H43NO	[M + H]+	UAUDZVJPLUQNMU	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)	Erucylamide	CCCCCCCCC=CCCCCCCCCCCCC(=O)N	8.80000019	8214;5365369;5365371	PubChem class - food;Maconda:(CON00035);additional;HSDB:(112-84-5);MeSH:(8214 5365371);PubMed;NORMAN:(NS00010726);COCONUT:(CNP0107414);Natural Products:(UNPD40452);PubChem:(8214 5365369 5365371);CHEBI:(142245);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8810972774	338.34205	1006.2840657674521	12821_sirius_13829	13829
-3068	1	1	1	2	0.33660551463289873	-141.36463078116861	0.9999999999999999	44.128614971448805	C17H20O12	[M + H]+	XQQYFEOTBHJJDK	InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)	O-Sinapoylglucarate	COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O	-0.899999976	24798704;45479593	Plantcyc:(O-SINAPOYLGLUCARATE);PubChem:(24798704 45479593);CHEBI:(58793 49198);Biocyc:(O-SINAPOYLGLUCARATE);PubChem class - bio and metabolites	16910370	417.10343	291.2611108398437	1903_sirius_1952	1952
-3069	1	1	1	5	0.3365912497600855	-386.2302601385622	0.9125628140703517	37.64861676057291	C36H38O9	[M + H]+	VDZGWEXXEPPTSD	InChI=1S/C36H38O9/c1-20-16-26-27-33(5,19-43-31(40)24-12-8-6-9-13-24)35(27,45-23(4)37)18-22(3)34(29(26)39)17-21(2)30(36(34,42)28(20)38)44-32(41)25-14-10-7-11-15-25/h6-17,22,26-28,30,38,42H,18-19H2,1-5H3	null	CC1CC2(C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C6=CC=CC=C6)C)O)O)C)OC(=O)C	4.06589556	""	COCONUT:(CNP0158799);Natural Products:(UNPD65111 UNPD20180);SuperNatural:(SN00358580 SN00376505)	3178496	615.25809	965.4026015496254	12264_sirius_13180	13180
-3070	1	1	1	1	0.33658318629697637	-209.2918484829388	0.9999999999999999	116.97865113818409	C17H27NO	[M + H]+	NDUJMZYUYZWLLS	InChI=1S/C17H27NO/c1-3-5-10-15-16(19)11-7-13-17(15)12-6-9-14(18-17)8-4-2/h3-5,10,14-16,18-19H,1-2,6-9,11-13H2	Histrionicotoxin 261	C=CCC1CCCC2(N1)CCCC(C2C=CC=C)O	3.5	5369038;91700822	COCONUT:(CNP0314450);Natural Products:(UNPD73377);PubChem:(5369038 91700822);SuperNatural:(SN00333015)	3178498	262.21653	983.0975	12519_sirius_13481	13481
-3071	1	1	1	1	0.33643353129553333	-149.85265226964395	0.9999999999999999	62.518956593049744	C19H15NO5	[M + H]+	VITQCDLNBVTCJS	InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3	null	COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC	3.0999999	21222	COCONUT:(CNP0081661 CNP0404535);Natural Products:(UNPD176830);PubChem:(21222);SuperNatural:(SN00335935);CHEBI:(2906);MeSH:(21222);KEGG:(C09343);PubChem class - safety and toxic;PubMed	70287718	338.10255	627.4675	7006_sirius_7411	7411
-3072	1	1	1	1	0.336385873582564	-296.14898607871606	0.9989949748743717	45.62589467321619	C25H32N2O5	[M + H]+	NWSFESSWXFWWQU	InChI=1S/C25H32N2O5/c1-3-18-14-27(15-20-5-6-21(30-2)12-22(20)28)9-8-19(18)11-25(29)26-13-17-4-7-23-24(10-17)32-16-31-23/h4-7,10,12,18-19,28H,3,8-9,11,13-16H2,1-2H3,(H,26,29)	N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC3=C(C=C2)OCO3)CC4=C(C=C(C=C4)OC)O	3.5	11943229;11943230	COCONUT:(CNP0028911);PubChem:(11943229 11943230);SuperNatural:(SN00015935);ZINC bio:(ZINC08300197)	3153922	441.23949	590.64125	6266_sirius_6607	6607
-3073	1	1	1	1	0.336356923057203	-114.2542696199714	0.9999999999999999	77.0068557797132	C14H14O3	[M + H]+	NWIMPGMAVYLECN	InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3	methyl(6-methoxy-2-naphthyl)acetate	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)OC	2.91285133	90324;71750447	PubChem:(90324 71750447);NORMAN:(NS00027526)	262146	231.10192	667.639921875	7751_sirius_8222	8222
-3074	1	1	1	1	0.33633370952527397	-262.0942301879905	0.9999999999999999	45.23116727590314	C17H24N2O4	[M + H]+	YWGLVYWQFMNBFF	InChI=1S/C17H24N2O4/c1-11(2)9-14(18-12(3)20)16(21)19-15(17(22)23)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)	ACMC-20mykx	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C	1.94315314	445826;15736036;71342724	PubChem:(445826 15736036 71342724);PubMed;PubChem class - bio and metabolites	16777282	321.18152	198.82	852_sirius_877	877
-3075	1	1	1	1	0.3362198610869161	-51.58809984493333	0.9999999999999999	101.80549908582925	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10182	600.0064306640625	6410_sirius_6758	6758
-3076	1	1	1	1	0.3362073338552015	-82.81306427409167	0.9999999999999999	105.75716669738885	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09681	416.96769531250004	3503_sirius_3618	3618
-3077	1	1	1	1	0.3361852845943354	-75.32777149564299	0.9999999999999999	98.58709704208141	C22H30O7	[M - H2O + H]+	SYAQUKRBBRLVBT	InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O	3.79999995	101845617	COCONUT:(CNP0106835);Natural Products:(UNPD130534);PubChem:(101845617);SuperNatural:(SN00287071)	3178498	389.19665	420.9411552429199	3530_sirius_3645	3645
-3078	1	1	1	1	0.3359770423650096	-130.79238184930193	0.9999999999999999	66.74161703895892	C32H36N2O6	[M + H]+	GKWVCZGKAZBFGX	InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)24-10-9-23(21-7-11-25-27(17-21)39-19-37-25)30(32(36)34-15-5-2-6-16-34)29(24)22-8-12-26-28(18-22)40-20-38-26/h7-12,17-18,23-24,29-30H,1-6,13-16,19-20H2	[(1R,4S,5R,6R)-4,6-bis(1,3-benzodioxol-5-yl)-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.5	11489641	COCONUT:(CNP0401954);Natural Products:(UNPD79926);PubChem:(11489641);SuperNatural:(SN00374130)	3178498	545.26529	672.888444442749	7936_sirius_8435	8435
-3079	1	1	1	1	0.33588818425009664	-182.93762053656187	0.9999999999999999	77.94851452463382	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12352	248.54359375	1306_sirius_1340	1340
-3080	1	1	1	1	0.33567376901995394	-239.99678397222715	0.0	97.86570923192099	C23H33NO3	[M + H]+	NNUMLENANGVSNZ	InChI=1S/C23H33NO3/c1-2-3-6-11-18(25)16-17-22-20(12-7-4-5-8-15-23(26)27)19-13-9-10-14-21(19)24-22/h9-10,13-14,16-18,24-25H,2-8,11-12,15H2,1H3,(H,26,27)	2-(trans-3-Hydroxy-1-octenyl)-3-indoleheptanoic acid	CCCCCC(C=CC1=C(C2=CC=CC=C2N1)CCCCCCC(=O)O)O	6.0	191846;6443599	MeSH:(191846 6443599);PubChem:(191846 6443599);PubMed	70	372.25387	624.01	6900_sirius_7295	7295
-3081	1	1	1	1	0.33564884289235397	-121.16522759915942	0.9999999999999999	55.62880055654978	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28113	757.0342024199804	9458_sirius_10116	10116
-3082	1	1	1	1	0.3356383333105376	-241.54097794790505	0.0	36.94654213345209	C30H34N2O8	[M + H]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	551.23985	526.4465625	4979_sirius_5189	5189
-3083	1	1	1	2	0.3356184128699532	-358.49449715897043	0.9798994974874373	69.97548470773536	C38H52N6O9	[M + H]+	SQDBOVFZGWGDIA	InChI=1S/C38H52N6O9/c1-24-20-31-38(52)53-23-29(41-34(48)28(21-27-14-9-8-10-15-27)40-32(46)17-11-6-5-7-12-19-45)36(50)43-18-13-16-30(43)37(51)42(4)26(3)33(47)39-25(2)35(49)44(31)22-24/h5-6,8-11,14-15,17,24-26,28-31,45H,7,12-13,16,18-23H2,1-4H3,(H,39,47)(H,40,46)(H,41,48)	null	CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N(C(C(=O)NC(C(=O)N2C1)C)C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C=CC=CCCCO	2.20066571	""	COCONUT:(CNP0096199)	2097152	737.38764	382.10335937499997	3113_sirius_3204	3204
-3084	1	1	1	1	0.33561830620924754	-83.42160310695728	0.9999999999999999	110.0358312065894	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26011	343.14914062500003	2676_sirius_2755	2755
-3085	1	1	1	1	0.3356125316776618	-167.65656490156502	0.9989949748743718	69.6065477325558	C24H34O14	[M + H3N + H]+	SSBQCSTXJCICTC	InChI=1S/C24H34O14/c1-32-12-6-4-11(8-13(12)33-2)5-7-16(25)35-9-14-17(26)20(29)22(31)24(38-14)36-10-15-18(27)19(28)21(30)23(34-3)37-15/h4-8,14-15,17-24,26-31H,9-10H2,1-3H3	null	COC1C(C(C(C(O1)COC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)OC)OC)O)O)O)O)O)O	-2.0999999	73775277	COCONUT:(CNP0131429);Natural Products:(UNPD211363);PubChem:(73775277)	2129922	564.22948	304.1378759765625	2133_sirius_2190	2190
-3086	1	1	1	1	0.3356010121607937	-9.950933682413812	0.9999999999999999	68.16641253734706	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05082	280.44624999999996	1720_sirius_1764	1764
-3087	1	1	1	1	0.33551851446350595	-193.82464606300783	0.9999999999999999	71.34537742967899	C15H19NO2	[M + H]+	YAHJRAUNYSEJKY	InChI=1S/C15H19NO2/c1-2-3-9-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3	2-Benzyl-N-butylsuccinimide	CCCCN1C(=O)CC(C1=O)CC2=CC=CC=C2	2.4000001	3063572;134965827	PubChem:(3063572 134965827);PubChem class - safety and toxic	67108866	246.14895	460.55451171874995	4016_sirius_4153	4153
-3088	1	1	1	1	0.3355154621140345	-17.77335228722935	0.9999999999999999	64.03984564984546	C18H16O6	[M + H]+	WSQWAMGRHJQANC	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3	7-Trimethylkaempferol	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC	3.5	5468749	NORMAN:(NS00025031);COCONUT:(CNP0093397 CNP0115683);KNApSAcK:(4573);Natural Products:(UNPD23868);PubChem:(5468749);SuperNatural:(SN00013637);ZINC bio:(ZINC05733532);additional;Training Set;PubMed	3989586	329.10242	729.196015625	9064_sirius_9683	9683
-3089	1	1	3	3	0.335500930808006	-126.98515292519762	0.9999999999999999	69.68432656984228	C12H20N2O7	[M - H2O + H]+	BSGWCSGMXAVYRT	InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)	(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid	CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O	0.200000003	11722553;24868318;88542905	MeSH:(11722553);Training Set;PubChem:(11722553 24868318 88542905);PubMed;PubChem class - bio and metabolites	16793670	287.12426	63.275000000000006	236_sirius_244	244
-3090	1	1	1	1	0.3353060337650435	-27.189677119181543	0.9999999999999999	126.82555443495971	C24H40O11	[M + H]+	LYJZPTUVRHPVNB	InChI=1S/C24H40O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h7,12,14-23,26-31H,5-6,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C	-1.79999995	45360253;95224491;95224492;95224493;95224494;101450243	COCONUT:(CNP0422276);KNApSAcK:(30300);Natural Products:(UNPD35024 UNPD178684);PubChem:(45360253 95224491 95224492 95224493 95224494 101450243);SuperNatural:(SN00258514 SN00265904 SN00040700 SN00040699 SN00040701 SN00040698);ZINC bio:(ZINC67912103 ZINC67912104 ZINC67912107 ZINC67912110);additional;Training Set	3727378	505.26512	338.0475	2587_sirius_2665	2665
-3091	1	1	1	1	0.3352483972672194	-212.30760540706422	0.9999999999999999	100.24805077710133	C17H29NO2	[M + H]+	MSUGIXBDDWIMPG	InChI=1S/C17H29NO2/c1-6-18-16(19)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3,(H,18,19)	Juvenile hormone analog fmc 23509	CCNC(=O)C=C(C)CCC=C(C)CCC1C(O1)(C)C	3.79999995	6440903	MeSH:(6440903);PubChem:(6440903);PubMed	70	280.22761	432.50875	3638_sirius_3755	3755
-3092	1	1	1	1	0.3352024837377295	-94.26538130989587	0.9999999999999999	113.65098193775182	C23H28O6	[M + H]+	IYHIDVFUEBFZJV	InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3	null	CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC	4.9000001	102056208	COCONUT:(CNP0176530);Natural Products:(UNPD123105);PubChem:(102056208);SuperNatural:(SN00238481)	3178498	401.1964	731.1075000000001	9097_sirius_9717	9717
-3093	1	2	1	5	0.3351464364612256	-160.1052625753253	0.12814070351758794	24.778288785690165	C19H21N3O5	[M + Na]+	DFGQZLRIRIVPAE	InChI=1S/C19H21N3O5/c1-25-15-7-4-13(5-8-15)11-21-22-18(23)12-20-19(24)14-6-9-16(26-2)17(10-14)27-3/h4-11H,12H2,1-3H3,(H,20,24)(H,22,23)	3,4-dimethoxy-N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide	COC1=CC=C(C=C1)C=NNC(=O)CNC(=O)C2=CC(=C(C=C2)OC)OC	2.0999999	4352879;6077351;9595398	PubChem:(4352879 6077351 9595398);PubChem class - safety and toxic	67108866	394.13939	666.0841015625001	7715_sirius_8183	8183
-3094	1	1	1	1	0.3351456843977373	-83.23941714184072	0.9999999999999999	131.61024555385356	C21H22O6	[M + H]+	URBCBHTUEUNACZ	InChI=1S/C21H22O6/c1-5-6-21-10-17(24-4)14(22)9-18(21)27-19(12(21)2)13-7-15(23-3)20-16(8-13)25-11-26-20/h5,7-10,12,19H,1,6,11H2,2-4H3	(2S,3R,3aR)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C(=C3)OC)OCO4	3.79999995	21722982;44576119	COCONUT:(CNP0383772);Natural Products:(UNPD40030 UNPD61701);PubChem:(21722982 44576119);SuperNatural:(SN00332100 SN00297055);PubMed	3178562	371.14935	586.1488916015625	6143_sirius_6475	6475
-3095	1	1	1	1	0.33512823874123904	-104.37128239067626	0.9999999999999999	182.3947408693925	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19121	637.790625	7229_sirius_7661	7661
-3096	1	1	1	1	0.33504319442892533	-126.94309556114297	0.9999999999999999	100.03429199071056	C11H10N2O3	[M + H]+	PDTAPBCSMRZOLO	InChI=1S/C11H10N2O3/c1-7-4-2-3-5-8(7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)	Oprea1_372948	CC1=CC=CC=C1N2C(=O)CC(=O)NC2=O	0.901917756	2179721	NORMAN:(NS00016294);PubChem:(2179721);PubMed	262210	219.07705	302.50140624999995	2091_sirius_2148	2148
-3097	1	1	1	1	0.3350422272419959	-149.53288189593087	0.9999999999999999	56.9582863610962	C13H13NO2	[M + H]+	NFZJMRAKWPGACP	InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2	AmbscPOD_75/0401	C1CC(=O)N(C1)C(=O)C=CC2=CC=CC=C2	1.89954567	763253;763255	COCONUT:(CNP0277712);Natural Products:(UNPD16260);PubChem:(763253 763255);PubMed	2129986	216.10229	487.5814062356949	4363_sirius_4525	4525
-3098	1	1	1	1	0.33495720680852265	-310.1462375524926	0.07386934673366835	24.595836838470504	C31H34N2O9	[M + H]+	LWIJZLACHORBTR	InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3	(2-methylphenyl) 2-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-benzodioxol-4-yl]-3,4,5-trimethoxybenzoate	CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC	3.5999999	3074362	PubChem:(3074362);PubChem class - safety and toxic	67108866	579.2347	588.543125	6227_sirius_6565	6565
-3099	1	1	2	2	0.3347124145224646	-126.91428609348576	0.9974874371859296	27.203415401191148	C23H28N2O5	[M + H3N + H]+	ARWIWKBRNYMFJM	InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)	n-[(benzyloxy)carbonyl]-l-isoleucyl-l-phenylalanine	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2	3.87035251	114631;4138901;7272383;14446071;24212129;92222593;92222594;92222595;93980672;124518288;124427797	PubChem:(114631 4138901 7272383 14446071 24212129 92222593 92222594 92222595 93980672 124518288 124427797);NORMAN:(NS00024219)	262146	430.23272	307.166875	2178_sirius_2235	2235
-3100	1	1	1	1	0.3346239873734351	-289.8093522703005	0.9999999999999999	43.53702646984172	C28H30N2O4	[M + H]+	AKRAYSGCOJUJFQ	InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3	N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC	5.0	38371	PubChem:(38371);PubChem class - safety and toxic	67108866	459.22837	646.158046875	7403_sirius_7851	7851
-3101	1	1	1	1	0.33456438671620803	-212.48521653844125	0.9969849246231155	42.07950421726774	C22H26N2O4	[M + H]+	YBRVMPVDCHTAQX	InChI=1S/C22H26N2O4/c25-21(15-27-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)16-28-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26)	Oprea1_127225	C1CCC(C(C1)NC(=O)COC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3	3.5999999	988186;988188;988191;2911475	PubChem:(988186 988188 988191 2911475);PubChem class - safety and toxic	67108866	383.19676	283.11875	1781_sirius_1827	1827
-3102	1	1	1	1	0.33412457256858646	-15.651656280119079	0.9999999999999999	53.44741781842647	C28H32O15	[M + H]+	VGGSULWDCMWZPO	InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3	Spinosin	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.10000002	155692;14730433;23451489;117933643;122173263;137705339	COCONUT:(CNP0094729 CNP0178975);KNApSAcK:(6268);Natural Products:(UNPD193246 UNPD100916);PubChem:(155692 14730433 23451489 117933643 122173263 137705339);SuperNatural:(SN00168586 SN00245413);CHEBI:(81360);additional;MeSH:(155692);KEGG:(C17834);Training Set;PubMed	3719542	609.18307	222.40749999999997	1042_sirius_1072	1072
-3103	1	1	1	2	0.33400609996019553	-250.51480078546368	0.9834170854271358	96.25851148299398	C21H25N3O2	[M + H]+	RZOBAKJSUXZZIY	InChI=1S/C21H25N3O2/c1-16-9-11-17(12-10-16)22-21(26)18-7-3-4-8-19(18)23-20(25)15-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,22,26)(H,23,25)	5-20-03-00023 (Beilstein Handbook Reference)	CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CN3CCCCC3	3.79999995	3043568	PubChem:(3043568);PubChem class - safety and toxic	67108866	352.20163	382.91499999999996	3123_sirius_3214	3214
-3104	1	1	1	1	0.33397451347282264	-82.28340655865053	0.9999999999999999	29.590405052378294	C15H16O10	[M + H3N + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	374.10863	193.54359374999999	770_sirius_790	790
-3105	1	1	1	1	0.3339698760915064	-423.5478151922673	0.97035175879397	65.45499481419765	C29H29N3O7	[M + H]+	VIRHHEQMCQPPFZ	InChI=1S/C29H29N3O7/c1-16(27(34)32-24(28(35)36)12-17-14-30-23-9-5-4-6-19(17)23)31-26(33)15-38-18-10-11-21-20-7-2-3-8-22(20)29(37)39-25(21)13-18/h4-6,9-11,13-14,16,24,30H,2-3,7-8,12,15H2,1H3,(H,31,33)(H,32,34)(H,35,36)	N-{[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetyl}-L-alanyl-L-tryptophan	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)COC3=CC4=C(C=C3)C5=C(CCCC5)C(=O)O4	3.5999999	1799376;4616875;16398653;98335704	COCONUT:(CNP0374620);PubChem:(1799376 4616875 16398653 98335704);ZINC bio:(ZINC02147689)	2105346	532.20909	367.71041015625	2985_sirius_3073	3073
-3106	1	1	1	1	0.3339137845406022	-218.84974986100212	0.9999999999999999	137.15124836619808	C19H21NO5	[M + H]+	OLATZDOEOPQUNF	InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)	CBMicro_043674	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC(=C(C=C2)OC)OC)OC	3.36134076	1684024;777528;777530	COCONUT:(CNP0009767);Training Set;PubChem:(1684024 777528 777530);PubMed	2113602	344.14974	588.520625	6220_sirius_6558	6558
-3107	1	1	3	3	0.3338910778666798	-45.2229223073083	0.9999999999999999	77.16000580348067	C22H22O8	[M - H4O2 + H]+	KDZZYNRHNQOKQW	InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3	(+)-Epiexcelsin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6	2.5999999	489948;14707487;16215159;102090432	COCONUT:(CNP0271243);KNApSAcK:(36305);Natural Products:(UNPD35335 UNPD45456 UNPD110314 UNPD167011);PubChem:(489948 14707487 16215159 102090432);SuperNatural:(SN00347009 SN00400640 SN00364619 SN00379603);MeSH:(489948);PubMed	3178582	379.11833	643.505	7347_sirius_7793	7793
-3108	1	1	1	1	0.3338436478392917	-151.52683186609147	0.9999999999999999	78.54147115827229	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13426	509.4394873046875	4654_sirius_4841	4841
-3109	1	1	1	1	0.3338182199606188	-72.95840286498404	0.9999999999999999	99.3936925429678	C23H32O4	[M - H2O + H]+	JSPPDMSCDGJJOM	InChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3	Ilicicolin F	CC1CCC(=O)C(C1(C)CCC(=CCC2=C(C=C(C(=C2O)C=O)C)O)C)C	5.80000019	9951388;10451939;56670769;88418889	COCONUT:(CNP0237207);Natural Products:(UNPD73698 UNPD77985 UNPD113875);PubChem:(9951388 10451939 56670769 88418889);SuperNatural:(SN00001648 SN00315247 SN00335606);ZINC bio:(ZINC00600484 ZINC13373371);additional;Training Set;PubMed	3727426	355.22696	761.2775	9513_sirius_10174	10174
-3110	1	1	1	1	0.33374855412404	-78.93644242545626	0.9999999999999999	153.21844081692274	C21H24O4	[M + H]+	NOCFZVAZFGCLEH	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3	(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC	4.80000019	21722968	COCONUT:(CNP0303420);Natural Products:(UNPD59870);PubChem:(21722968);SuperNatural:(SN00158351)	3178498	341.17519	622.3	6856_sirius_7248	7248
-3111	1	1	1	1	0.33357660331061956	-198.10208492460717	0.9994974874371858	64.12214175856937	C19H19N3O5	[M + H]+	HGBJDQFUMXOZRA	InChI=1S/C19H19N3O5/c1-26-15-8-7-11(9-16(15)27-2)20-17(23)10-14-19(25)21-13-6-4-3-5-12(13)18(24)22-14/h3-9,14H,10H2,1-2H3,(H,20,23)(H,21,25)(H,22,24)	null	COC1=C(C=C(C=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3C(=O)N2)OC	1.0	39378373;45598614;51834114	COCONUT:(CNP0290323);PubChem:(39378373 45598614 51834114);SuperNatural:(SN00099259);ZINC bio:(ZINC32124470)	3153922	370.1406	208.75125	917_sirius_943	943
-3112	1	1	1	1	0.3335448604370702	-253.05090623139662	0.9999999999999999	53.92608622616357	C34H46O7	[M + Na]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	589.31424	924.4549999999999	11618_sirius_12466	12466
-3113	1	1	1	1	0.3335019979460727	-132.7663639357293	0.9999999999999999	114.88501749431208	C14H24N2O2	[M + H]+	ALCWGAKWRRMDAM	InChI=1S/C14H24N2O2/c1-4-7-15-14(18)9-13-6-8-16(11(3)17)10-12(13)5-2/h4,12-13H,1,5-10H2,2-3H3,(H,15,18)	2-[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide	CCC1CN(CCC1CC(=O)NCC=C)C(=O)C	1.20000005	11912298	COCONUT:(CNP0184880);PubChem:(11912298);SuperNatural:(SN00012418);ZINC bio:(ZINC05414238)	3153922	253.19148	527.97625	4999_sirius_5209	5209
-3114	1	1	1	1	0.3334267118561412	-131.98840671897332	0.9999999999999999	65.55773367514018	C25H32O8	[M - H2O + H]+	NPBDBEAGECVQJG	InChI=1S/C25H32O8/c1-12-9-15-10-17(28-4)23(30-6)21(27)19(15)20-16(22(13(12)2)33-14(3)26)11-18(29-5)24(31-7)25(20)32-8/h10-13,22,27H,9H2,1-8H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)OC(=O)C)OC)OC)OC)O)OC)OC	4.4000001	10253709;101927630	COCONUT:(CNP0297178);Natural Products:(UNPD52805);PubChem:(10253709 101927630);SuperNatural:(SN00399543)	3178498	443.20748	654.8299999999999	7548_sirius_8002	8002
-3115	1	1	1	1	0.3333554281803484	-280.5389918611224	0.0	41.44614354752224	C36H42O11	[M + H]+	RGGORDDXSRRICW	InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3	null	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C	3.28409243	""	COCONUT:(CNP0122715);Natural Products:(UNPD219476)	2129920	651.28144	975.781015625	12411_sirius_13344	13344
-3116	1	1	1	1	0.3332966255598738	-198.51545210170485	0.9994974874371858	102.25664199853202	C33H42O8	[M + H]+	XJWBUPPOPBKVSY	InChI=1S/C33H42O8/c1-8-17(2)30(36)41-25-14-24(39-19(4)35)31(5)16-38-27-28(31)32(25,6)23(9-11-34)33(7)26-18(3)21(20-10-12-37-15-20)13-22(26)40-29(27)33/h8,10-12,15,21-25,27-29H,9,13-14,16H2,1-7H3	null	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC=O)C)C)OC(=O)C	4.13523054	""	COCONUT:(CNP0093551);SuperNatural:(SN00163830)	3145728	567.29602	907.1424999999999	11329_sirius_12140	12140
-3117	1	1	1	1	0.33318683016397693	-62.84862961708855	0.9999999999999999	170.00707033859504	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19646	537.8459344482421	5252_sirius_5486	5486
-3118	1	1	1	1	0.33313185342445256	-75.37395126605819	0.9999999999999999	98.40246185821921	C16H13NO3	[M + H]+	MVCLSAMNMAWXFQ	InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)	Oprea1_472789	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O	3.08117056	81146;25272517	NORMAN:(NS00046696);PubChem class - safety and toxic;PubChem:(81146 25272517);PubMed	67371074	268.09717	263.99875000000003	1507_sirius_1545	1545
-3119	1	1	2	2	0.3330289173370606	-82.579134645372	0.9999999999999999	65.57361188102257	C14H18O6	[M - H2O + H]+	YCKKAXDZPAQYOF	InChI=1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3	(-)-gonioheptolide A	COC(=O)CC(C1C(C(C(O1)C2=CC=CC=C2)O)O)O	0.0	9993900;26496978;45360157;46230736;46230797;51694152;51694153;51694154;51694155;98598269;100885491;124793805;124793806	COCONUT:(CNP0348647);PubChem:(9993900 26496978 45360157 46230736 46230797 51694152 51694153 51694154 51694155 98598269 100885491 124793805 124793806);SuperNatural:(SN00037307 SN00034007 SN00034010 SN00034008 SN00037309 SN00034009 SN00037306 SN00037308);ZINC bio:(ZINC15262848 ZINC15262850 ZINC15262852 ZINC15262854 ZINC35464726 ZINC35464729 ZINC35464732 ZINC35464735);additional;MeSH:(9993900);Training Set;PubMed	3694662	265.10719	513.1	4730_sirius_4923	4923
-3120	1	1	1	1	0.33288143855436597	-94.14669910531765	0.9999999999999999	94.53223523973757	C19H28O10	[M + H]+	ZRGXCWYRIBRSQA	InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	2-Phenylethyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-2.20000005	131129;14704521;52325692;52325693;52325694;52325695;101714791;102397351;124905186;124905187;124905188;124905189	HMDB:(41274);SuperNatural:(SN00039260 SN00240283 SN00039263 SN00039262 SN00298801 SN00039261);ZINC bio:(ZINC49600052 ZINC49600055 ZINC49600056 ZINC49600058);additional;MeSH:(131129);Plantcyc:(CPD-14735);PubMed;COCONUT:(CNP0148741);KNApSAcK:(36505);Natural Products:(UNPD101197 UNPD125865);PubChem:(131129 14704521 52325692 52325693 52325694 52325695 101714791 102397351 124905186 124905187 124905188 124905189);CHEBI:(136550);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14735)	20637822	417.17639	320.79924072265624	2348_sirius_2417	2417
-3121	1	1	1	1	0.3327381981248538	-118.9408732199092	0.9999999999999999	72.71304601000739	C12H21NO8	[M + H]+	CQSQQZVYNBJVCI	InChI=1S/C12H21NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h2,5-12,14-19H,1,3-4H2	null	C1C(C(C(C=N1)O)OC2C(C(C(C(O2)CO)O)O)O)CO	-3.79999995	134821988	PubChem:(134821988);PubChem class - bio and metabolites	16777218	308.13453	59.852106933593745	130_sirius_137	137
-3122	1	1	1	1	0.3327287996792394	-191.33058721293236	0.9999999999999999	29.49245407622535	C16H18O10	[M + Na]+	RBJXXYNRHTWXDN	InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)	null	COC1=C(C=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.100000001	131753197	COCONUT:(CNP0021838);HMDB:(41749);PubChem:(131753197);PubChem class - bio and metabolites	18874378	393.08005	232.6625	1145_sirius_1176	1176
-3123	1	1	1	1	0.33270840595131584	-137.38126851524888	0.9964824120603014	59.54610461274143	C26H44O22	[M + H3N + H]+	LMJQTZBTENPKCS	InChI=1S/C26H44O22/c27-1-6-11(29)16(34)20(38)24(44-6)41-4-10-14(32)19(37)25(47-10)48-21-15(33)7(2-28)45-26(21)42-5-9-13(31)18(36)23(46-9)40-3-8-12(30)17(35)22(39)43-8/h6-39H,1-5H2	null	C(C1C(C(C(C(O1)OCC2C(C(C(O2)OC3C(C(OC3OCC4C(C(C(O4)OCC5C(C(C(O5)O)O)O)O)O)CO)O)O)O)O)O)O)O	-8.10000038	134160293	PubChem:(134160293);CHEBI:(140813)	34	726.26702	64.9375	259_sirius_267	267
-3124	1	4	2	8	0.3326681694208676	-118.79560789027916	0.5095477386934674	41.16475770444417	C18H20O9	[M + H]+	DAQFGKKXZUQQQK	InChI=1S/C18H20O9/c1-10(19)24-14-9-23-18(27-17(22)13-7-5-4-6-8-13)16(26-12(3)21)15(14)25-11(2)20/h4-8,14-16,18H,9H2,1-3H3	null	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC(=O)C2=CC=CC=C2	1.39999998	102504564	COCONUT:(CNP0179000);Natural Products:(UNPD121786);PubChem:(102504564);SuperNatural:(SN00362847)	3178498	381.11871	558.7134375	5622_sirius_5898	5898
-3125	1	1	1	1	0.3325526654533075	-154.76143925785064	0.9999999999999999	68.95256917792499	C19H23NO5	[M - H4O2 + H]+	JLMWCKYUUMRSRK	InChI=1S/C19H23NO5/c1-20(23)7-6-13-10-19(25-3)17(22)11-14(13)15(20)8-12-4-5-18(24-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticuline N-oxide	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)[O-]	2.5	13020031;13020032;16215791;16215909;139292178	COCONUT:(CNP0063707);KNApSAcK:(26024);Natural Products:(UNPD127053);PubChem:(13020031 13020032 16215791 16215909 139292178);SuperNatural:(SN00370088);CHEBI:(93907);PubMed	3178610	310.14449	353.90999999999997	2787_sirius_2869	2869
-3126	1	1	1	1	0.33254606915503804	-211.00346706335534	0.9999999999999999	112.27081894981855	C22H25NO5	[M + H]+	PAUKSRVEPWJXFV	InChI=1S/C22H25NO5/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(25)28-20)6-7-21(24)23-11-15-5-4-8-26-15/h9-10,15H,4-8,11H2,1-3H3,(H,23,24)	N-(oxolan-2-ylmethyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCC4CCCO4)C)C	2.9000001	1752250;1752251;4266885	COCONUT:(CNP0305287);PubChem:(1752250 1752251 4266885);SuperNatural:(SN00053598 SN00053597);ZINC bio:(ZINC02095856 ZINC02095857)	3153922	384.18151	625.9844921875	6964_sirius_7368	7368
-3127	1	1	1	1	0.3324575063944577	-122.7965302684527	0.9999999999999999	66.6277709177329	C22H30O14	[M + H]+	XABKBSNQFFTXDM	InChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12/h2-6,12-13,15-23,25-31H,7-8H2,1H3	null	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)O)O)O)O	-2.18835521	""	COCONUT:(CNP0341027)	2097152	519.17153	315.77374999999995	2288_sirius_2354	2354
-3128	1	1	1	1	0.33237478912097373	-184.3473233385848	0.9999999999999999	59.92492246202293	C13H15NO6	[M + H]+	MFFFBNAPQRDRQW	InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)	Z-L-Aspartic acid 1-methyl ester	COC(=O)C(CC(=O)O)NC(=O)OCC1=CC=CC=C1	0.899999976	4083800;7021782;7021783;53229916	PubChem:(4083800 7021782 7021783 53229916);PubChem class - safety and toxic	67108866	282.09776	292.75312499999995	1923_sirius_1973	1973
-3129	1	1	2	2	0.33229034186824646	-67.9175766243995	0.9999999999999999	206.02483937039239	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11248	632.7824438476562	7102_sirius_7515	7515
-3130	1	7	1	3	0.33227206096221756	-149.73537826423149	0.27688442211055275	159.54023982193112	C38H60O5	[M + Na]+	JKDKWICYSPHZGM	InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)	null	CCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	10.0	12097013	COCONUT:(CNP0406659);KNApSAcK:(19714);Natural Products:(UNPD149810);PubChem:(12097013);SuperNatural:(SN00355573)	3178514	619.43216	863.31	10750_sirius_11519	11519
-3131	1	1	4	4	0.33227152827512874	-91.45648325909173	0.9999999999999999	103.0316479138522	C24H30O7	[M + H3N + H]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	448.23379	662.768515625	7636_sirius_8095	8095
-3132	1	1	1	1	0.33221030538784035	-234.64005326688786	0.9999999999999999	116.19162174411947	C34H40O11	[M + H]+	WCANMRDCBZNWSJ	InChI=1S/C34H40O11/c1-9-16(2)28(39)44-27-23(43-17(3)35)25-30(4)12-10-20(36)31(5,29(40)41-8)24(30)22(37)26(38)33(25,7)34-21(45-34)14-19(32(27,34)6)18-11-13-42-15-18/h10-13,15-16,19,21,23,25,27,37H,9,14H2,1-8H3	null	CCC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C45C1(C(CC4O5)C6=COC=C6)C)C)O)(C)C(=O)OC)C)OC(=O)C	3.70000005	11061178;15519798;42615463	COCONUT:(CNP0226293);Natural Products:(UNPD10220);PubChem:(11061178 15519798 42615463);SuperNatural:(SN00275506)	3178498	625.26622	920.1625	11526_sirius_12363	12363
-3133	1	1	1	1	0.3322096132699369	-101.60875505311611	0.9999999999999999	130.2324293418598	C21H24O5	[M + H]+	AUXKXHAVSAUIQX	InChI=1S/C21H24O5/c1-13(6-15-4-5-17-18(8-15)24-11-23-17)14(2)7-16-9-19(22-3)21-20(10-16)25-12-26-21/h4-5,8-10,13-14H,6-7,11-12H2,1-3H3	null	CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C(=C3)OC)OCO4	5.38833952	""	COCONUT:(CNP0143294);Natural Products:(UNPD55798);SuperNatural:(SN00293563)	3178496	357.1701	721.55	8904_sirius_9504	9504
-3134	1	1	1	1	0.33219340366612904	-243.10119018916612	0.9999999999999999	114.98550424775996	C27H26O6	[M + H]+	DTISUKQMWIIHPG	InChI=1S/C27H26O6/c1-31-24-13-23-20(17-6-4-14-11-15(28)5-7-16(14)25(17)24)12-22(30)27(33-23)19-8-9-21(29)26-18(19)3-2-10-32-26/h5,7-9,11,13,22,27-30H,2-4,6,10,12H2,1H3	null	COC1=C2C(=C3CC(C(OC3=C1)C4=C5CCCOC5=C(C=C4)O)O)CCC6=C2C=CC(=C6)O	5.29222965	""	COCONUT:(CNP0096410);SuperNatural:(SN00171696)	3145728	447.18058	420.89	3529_sirius_3644	3644
-3135	1	3	1	4	0.3321690772564493	-98.17837711420225	0.33869346733668343	68.9056990277261	C27H38O12	[M + H3N + H]+	RDQCMSSPFVKWMK	InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3	null	CC1C(C(C(C(O1)OCCCC2=CC(=C(C=C2)OC(CO)C(C3=CC(=C(C(=C3)OC)O)OC)O)OC)O)O)O	0.5	15690602;101606109	COCONUT:(CNP0196602);Natural Products:(UNPD10120 UNPD95977 UNPD136323);PubChem:(15690602 101606109);SuperNatural:(SN00393629 SN00344181)	3178498	572.27106	385.125625	3157_sirius_3249	3249
-3136	1	1	1	3	0.3321525295882283	-264.12551139511834	0.7964824120603015	42.234299369935144	C24H22N2O5	[M + H]+	OLICTQMPOXPKQP	InChI=1S/C24H22N2O5/c1-14-9-24(28)31-22-11-16(3-5-17(14)22)30-13-23(27)26-8-7-21-19(12-26)18-10-15(29-2)4-6-20(18)25-21/h3-6,9-11,25H,7-8,12-13H2,1-2H3	null	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC4=C(C3)C5=C(N4)C=CC(=C5)OC	3.0	71753457	COCONUT:(CNP0390748);PubChem:(71753457);ZINC bio:(ZINC72324716)	2105346	419.16093	497.12375	4522_sirius_4696	4696
-3137	1	1	1	1	0.33201689841048904	-526.3831630207484	0.977386934673367	29.746665273641554	C27H37NO12	[M + H]+	PMNKNYDLWNEIDD	InChI=1S/C27H37NO12/c1-3-37-20(32)6-5-14-9-16-17(15-10-19(31)28-11-15)13-38-23(16)24(36-2)22(14)40-26-27(35,7-4-8-29)25(34)21(33)18(12-30)39-26/h9,13,15,18,21,25-26,29-30,33-35H,3-8,10-12H2,1-2H3,(H,28,31)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)(CCCO)O)OC)OC=C2C4CC(=O)NC4	0.406975895	""	COCONUT:(CNP0412086);SuperNatural:(SN00171254)	3145728	568.23957	281.59281250000004	1747_sirius_1792	1792
-3138	1	1	1	1	0.33199639588327473	-71.77286519828313	0.9999999999999999	24.857001757558773	C16H28O8	[M + Na]+	DRSCIEPOLIOTEZ	InChI=1S/C16H28O8/c1-16(2,22)9-4-3-8(5-10(9)18)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h5,9-15,17-22H,3-4,6-7H2,1-2H3	null	CC(C)(C1CCC(=CC1O)COC2C(C(C(C(O2)CO)O)O)O)O	-1.03550375	""	COCONUT:(CNP0255434);Natural Products:(UNPD128191);SuperNatural:(SN00326611)	3178496	371.16841	254.46109374999997	1385_sirius_1419	1419
-3139	1	1	1	1	0.33189802483109354	-50.32380566882537	0.9999999999999999	38.24202474600783	C22H46O5	[M + H3N + H]+	OARYCGKAYBBHAM	InChI=1S/C22H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h23H,2-22H2,1H3	Tetradecyltetraglycol	CCCCCCCCCCCCCCOCCOCCOCCOCCO	5.21011734	4649131	PubChem:(4649131);PubChem class - safety and toxic	67108866	408.36903	965.0200598144531	12255_sirius_13171	13171
-3140	1	1	1	1	0.33182225333757653	-687.4356103184756	0.9999999999999999	37.38227378318039	C38H48N2O6	[M + H]+	KQLDASGMVSYSES	InChI=1S/C38H48N2O6/c1-7-24-23-39-15-13-26-19-34(42-3)36(44-5)21-30(26)32(39)17-28(24)18-33-31-22-37(45-6)35(43-4)20-27(31)14-16-40(33)38(41)25-9-11-29(12-10-25)46-8-2/h9-12,19-22,24,28,32-33H,7-8,13-18,23H2,1-6H3	2''-[(4-ethoxyphenyl)carbonyl]-6'',7'',10,11-tetramethoxyemetan	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=C(C=C6)OCC)OC)OC)OC)OC	6.69999981	3666151;95370549;95370550;98367800;98367801;98367802;100863398;124828342;124828343	COCONUT:(CNP0041881 CNP0336161);PubChem:(3666151 95370549 95370550 98367800 98367801 98367802 100863398 124828342 124828343);SuperNatural:(SN00107078 SN00107077);ZINC bio:(ZINC70670140 ZINC70670141)	3153922	629.35936	800.78	9955_sirius_10662	10662
-3141	1	3	1	3	0.33179348931888847	-224.5255876623374	0.0829145728643216	95.71142764117522	C22H24N2O3	[M + K]+	DPJBDIUXJSIMCX	InChI=1S/C22H24N2O3/c1-5-17-14(2)22(16-8-6-7-9-18(16)23-17)24-21(25)13-15-10-11-19(26-3)20(12-15)27-4/h6-12H,5,13H2,1-4H3,(H,23,24,25)	Oprea1_002724	CCC1=NC2=CC=CC=C2C(=C1C)NC(=O)CC3=CC(=C(C=C3)OC)OC	4.0999999	1124744	COCONUT:(CNP0030248);PubChem:(1124744);SuperNatural:(SN00118964);ZINC bio:(ZINC00863149)	3153922	403.14095	626.5174999999999	6984_sirius_7389	7389
-3142	1	1	1	1	0.33169852310427694	-186.7981677786775	0.9999999999999999	75.17669879536139	C22H37NO2	[M + H]+	XIOHVMVLOJUORA	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)23-20-16-18-21(24)19-17-20/h16-19,24H,2-15H2,1H3,(H,23,25)	n-(4-hydroxyphenyl)hexadecanamide	CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O	7.33045864	292039	PubChem class - safety and toxic;PubChem:(292039);PubMed	67108930	348.29009	660.7946875	7604_sirius_8059	8059
-3143	1	1	3	3	0.33166167008873	-69.60352411810061	0.9999999999999999	101.88536566073357	C22H26O6	[M - H2O + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	369.17027	734.13099609375	9143_sirius_9768	9768
-3144	1	1	1	1	0.33159081667417234	-183.4947951182195	0.9999999999999999	39.7848255878349	C16H19NO5	[M + H]+	KEZQPEQTIXBYKJ	InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3	(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one	COC1=C(C2=C(C=C1C=CC(=O)N3CCCC3)OCO2)OC	2.0999999	12314019;72168694	COCONUT:(CNP0299131);Natural Products:(UNPD122455);PubChem:(12314019 72168694);SuperNatural:(SN00353663);ZINC bio:(ZINC14638341)	3186690	306.13432	484.204228515625	4326_sirius_4486	4486
-3145	1	1	1	1	0.33155595923462755	-267.4153594805944	0.9999999999999999	120.4748499907268	C22H29NO4	[M + H]+	SGVJIEYGXTVPAY	InChI=1S/C22H29NO4/c1-16(13-17-5-8-19(25-2)9-6-17)14-22(24)23-12-11-18-7-10-20(26-3)21(15-18)27-4/h5-10,15-16H,11-14H2,1-4H3,(H,23,24)	Oprea1_442117	CC(CC1=CC=C(C=C1)OC)CC(=O)NCCC2=CC(=C(C=C2)OC)OC	4.0999999	1795663;1795664;3694711	COCONUT:(CNP0162337);PubChem:(1795663 1795664 3694711);SuperNatural:(SN00061189 SN00061190);PubMed;ZINC bio:(ZINC02139908 ZINC02139909)	3153986	372.2174	671.66625	7907_sirius_8399	8399
-3146	1	1	1	1	0.3315486824568993	-122.09415640232912	0.9999999999999999	119.3876727200574	C24H32O6	[M + H3N + H]+	POJZGFBYCGEYIF	InChI=1S/C24H32O6/c1-25-16-19(9-7-8-17-10-12-20(26-2)22(14-17)28-4)24(30-6)18-11-13-21(27-3)23(15-18)29-5/h7-8,10-15,19,24H,9,16H2,1-6H3	null	COCC(CC=CC1=CC(=C(C=C1)OC)OC)C(C2=CC(=C(C=C2)OC)OC)OC	4.19999981	102287544	COCONUT:(CNP0253543);Natural Products:(UNPD172098);PubChem:(102287544)	2129922	434.25432	759.2573168945312	9492_sirius_10153	10153
-3147	1	1	1	1	0.33144439033988893	-90.09043373251453	0.9999999999999999	81.44790159395882	C24H30O7	[M + Na]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	453.18901	712.6636669921875	8752_sirius_9334	9334
-3148	1	1	1	1	0.3313800432863634	-91.20862553259587	0.9999999999999999	34.63074307547656	C15H16O10	[M + H3N + H]+	BSOMSDFTZKNUHY	InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)	Caffeic Acid 3-|A-D-Glucuronide	C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.400000006	25171992;122421241;124933583;124933584;131707693;131831520	COCONUT:(CNP0182215);HMDB:(41705 124958 127960);PubChem:(25171992 122421241 124933583 124933584 131707693 131831520);KEGG Mine;PubChem class - bio and metabolites	8608808970	374.10906	222.33375	1041_sirius_1071	1071
-3149	1	1	2	2	0.33137861975561167	-217.38785422101907	0.9999999999999999	93.02691443486086	C12H19NO6	[M - H2O + H]+	BDNCEUNKGWSSTP	InChI=1S/C12H19NO6/c1-11(2,3)13-9(16)6-4-12(19,10(17)18)5-7(14)8(6)15/h4,7-8,14-15,19H,5H2,1-3H3,(H,13,16)(H,17,18)	null	CC(C)(C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O	-1.0	51351827	PubChem:(51351827);PubChem class - bio and metabolites	16777218	256.11826	297.576875	2009_sirius_2062	2062
-3150	1	1	1	1	0.3313323513896901	-78.79490657716065	0.9999999999999999	23.875321124003264	C9H16N2O5	[M + Na]+	MKYPKZSGLSOGLL	InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)	Glugaba	C(CC(=O)O)CNC(=O)CCC(C(=O)O)N	-1.42115355	355553;23724570;25245457;25246413	HMDB:(12161 29393);SuperNatural:(SN00316717);MeSH:(23724570);Plantcyc:(CPD-9000 PENTOSE-RING);PubMed;COCONUT:(CNP0304373);Natural Products:(UNPD61079);PubChem:(355553 23724570 25245457 25246413);CHEBI:(58800 49260);PubChem class - bio and metabolites;KEGG:(C15767);Biocyc:(CPD-9000)	20089198	255.09527	72.3	384_sirius_392	392
-3151	1	1	1	1	0.3312951220802627	-119.62979083529564	0.9999999999999999	65.53539053222934	C14H21NO2	[M + H]+	KQTNKAWCVIBWHG	InChI=1S/C14H21NO2/c1-5-13(16)15-12(4)9-17-14-10(2)7-6-8-11(14)3/h6-8,12H,5,9H2,1-4H3,(H,15,16)	null	CCC(=O)NC(C)COC1=C(C=CC=C1C)C	3.13742232	133052753	NORMAN:(NS00014446);Training Set;PubChem:(133052753);additional	802818	236.16516	512.82921875	4709_sirius_4902	4902
-3152	1	1	1	1	0.33125840837732023	-6.572291971785772	0.9999999999999999	82.48007225361148	C21H20O11	[M + H]+	PLAPMLGJVGLZOV	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2	Orientin	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-0.200000003	5281675;5320307;5382105;12004585;12313763;11968814;23757180;26183518;25202593;38348067;44257907;44257946;90658326;92244163;92244164;92244165;92244166;122173253;133554336;133602824;134758340	HMDB:(30614);SuperNatural:(SN00351447 SN00314703 SN00028594 SN00036300 SN00036301 SN00157187 SN00366773 SN00028593 SN00036303 SN00036302 SN00158473);ZINC bio:(ZINC04098560 ZINC04963987 ZINC04963988 ZINC04963990 ZINC04963991 ZINC31156576 ZINC31156581);additional;MeSH:(5281675 5382105 90658326);Plantcyc:(23-dihydrodipicolinate CPD-15083);PubMed;NORMAN:(NS00014643);COCONUT:(CNP0094697 CNP0221949);KNApSAcK:(1078);Natural Products:(UNPD41484 UNPD171134 UNPD39841 UNPD11024 UNPD158283 UNPD213353);PubChem:(5281675 5320307 5382105 12004585 12313763 11968814 23757180 26183518 25202593 38348067 44257907 44257946 90658326 92244163 92244164 92244165 92244166 122173253 133554336 133602824 134758340);CHEBI:(139456 7781);PubChem class - bio and metabolites;KEGG:(C10114);Training Set;Biocyc:(CPD-15083)	20900222	449.10856	279.3147384855914	1709_sirius_1753	1753
-3153	1	1	1	1	0.3312056625608015	-115.47682483279338	0.9999999999999999	98.49875837872548	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21818	610.6961425781249	6632_sirius_7000	7000
-3154	1	1	3	12	0.3308803660879961	-197.9775924727013	0.5080402010050251	41.54044021625616	C36H34N2O7	[M + H]+	IYPTVLFIJCXNFC	InChI=1S/C36H34N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-20,27H,11-15H2,1-4H3	4-Methoxy-3-[4-(6-methoxy-2,11-dimethyl-12-oxo-1,2,3,4,9,10,11,12-octahydro-7,14-dioxa-2,11-diaza-benzo[a]naphthacen-1-ylmethyl)-phenoxy]-benzaldehyde	CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC	5.30000019	389057;499548	COCONUT:(CNP0134085);KNApSAcK:(25990);Natural Products:(UNPD27224);PubChem:(389057 499548);SuperNatural:(SN00163868)	3178514	607.24458	396.60062500000004	3304_sirius_3408	3408
-3155	1	1	1	1	0.33083318201967304	-112.09589439438787	0.9999999999999999	55.68160920527478	C26H37NO3	[M + Na]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	434.26699	940.79583984375	11881_sirius_12755	12755
-3156	1	1	1	4	0.33082013429831547	-620.3436940624545	0.8206030150753769	39.94404254405582	C33H40N2O10	[M + H]+	VRKGMHQUKPFVFT	InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	null	COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.5	12442717;12442718;101277313	COCONUT:(CNP0324523);Natural Products:(UNPD121467 UNPD27929);PubChem:(12442717 12442718 101277313)	2129922	625.27617	627.3052197265624	7001_sirius_7406	7406
-3157	1	1	1	1	0.33070970067466415	-254.97010366302217	0.9999999999999999	92.89874115795048	C24H33NO6	[M + H]+	YCDHUGRSGIICFZ	InChI=1S/C24H33NO6/c1-3-4-5-7-10-20-17(2)19-13-12-18(15-21(19)31-24(20)29)30-16-22(26)25-14-9-6-8-11-23(27)28/h12-13,15H,3-11,14,16H2,1-2H3,(H,25,26)(H,27,28)	6-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)NCCCCCC(=O)O)OC1=O)C	4.69999981	4593656;7082295	COCONUT:(CNP0284128 CNP0422678);PubChem:(4593656 7082295);SuperNatural:(SN00069880);ZINC bio:(ZINC04041684)	3153922	432.23901	734.1211157226562	9140_sirius_9765	9765
-3158	1	1	1	1	0.3307050902542592	-273.3388533577595	0.9979899497487437	48.85289138495321	C29H30N2O7	[M + H]+	SEKFUTYFZBNRML	InChI=1S/C29H30N2O7/c1-33-23-8-7-18(13-24(23)34-2)29(32)31-21-16-28(38-6)26(36-4)14-19(21)11-22-20-15-27(37-5)25(35-3)12-17(20)9-10-30-22/h7-10,12-16H,11H2,1-6H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3,4-dimethoxybenzamide	COC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2CC3=NC=CC4=CC(=C(C=C43)OC)OC)OC)OC)OC	4.69999981	1796027	COCONUT:(CNP0145604);PubChem:(1796027);SuperNatural:(SN00082220);ZINC bio:(ZINC08915097)	3153922	519.21313	486.73499999999996	4355_sirius_4517	4517
-3159	1	1	1	1	0.3306790375909334	-180.90542865134697	0.9999999999999999	56.61216768351413	C14H17NO5	[M + K]+	HABRVLDLGFSKNH	InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)	[4-(2-acetamidoethyl)-2-acetyloxyphenyl] acetate	CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.0	335080	COCONUT:(CNP0297844);Natural Products:(UNPD53591);PubChem:(335080)	2129922	318.0745	387.28484375	3177_sirius_3269	3269
-3160	1	1	1	1	0.33061401921269357	-184.24301986925772	0.9999999999999999	79.02150807560459	C23H30N2O2	[M + H]+	AHGNJBSTWQOSAB	InChI=1S/C23H30N2O2/c1-18-4-6-20(7-5-18)17-25(21-12-14-24(2)15-13-21)23(26)16-19-8-10-22(27-3)11-9-19/h4-11,21H,12-17H2,1-3H3	2-(4-Methoxyphenyl)-N-(4-methylbenzyl)-N-(1-methylpiperidin-4-yl)acetamide	CC1=CC=C(C=C1)CN(C2CCN(CC2)C)C(=O)CC3=CC=C(C=C3)OC	3.70000005	9799308;11993984	MeSH:(9799308);PubChem:(9799308 11993984);PubMed	70	367.23887	454.02937499999996	3949_sirius_4082	4082
-3161	1	1	1	1	0.33059897285658424	-12.992587572508194	0.9999999999999999	54.670149716512	C28H32O14	[M + Na]+	AOXGLIJSZLOQNZ	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3	Margaritene	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O	-0.600000024	45360149;44257875;70698254;95224451;95224452;95224453;95224454;124870810;124870811;124870812	HMDB:(37540);SuperNatural:(SN00040634 SN00356302 SN00040636 SN00040635 SN00040633);ZINC bio:(ZINC67911928 ZINC67911931 ZINC67911932 ZINC67911935);additional;COCONUT:(CNP0333342);KNApSAcK:(6280);Natural Products:(UNPD146341);PubChem:(45360149 44257875 70698254 95224451 95224452 95224453 95224454 124870810 124870811 124870812);CHEBI:(70626);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439226	615.16876	342.3425	2654_sirius_2733	2733
-3162	1	1	3	3	0.3305525555088916	-75.80942157534544	0.9999999999999999	72.95933209868602	C13H10O5	[M + H]+	DDNOZEZTXURAGX	InChI=1S/C13H10O5/c1-15-12-8-5-7-3-4-11(14)17-9(7)6-10(8)18-13(12)16-2/h3-6H,1-2H3	null	COC1=C(OC2=C1C=C3C=CC(=O)OC3=C2)OC	2.58258629	""	COCONUT:(CNP0227068);Natural Products:(UNPD22480)	2129920	247.06029	279.55062499999997	1711_sirius_1755	1755
-3163	1	1	1	1	0.33054501441290146	-62.809863310893604	0.9999999999999999	201.63726519916068	C21H32O10	[M + H3N + H]+	UHHVHDDICOEBTQ	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)	dihydrophaseic acid-4-O-beta-glucoside	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O	-0.699999988	11988281;57338217;56940674;95223199;100966496;110281976;125040300;125040301;125040302;125040303;129008896;135271372;135274852	COCONUT:(CNP0068064 CNP0210117);KNApSAcK:(40947);Natural Products:(UNPD23276 UNPD171554 UNPD81152 UNPD118599 UNPD136694 UNPD220474);PubChem:(11988281 57338217 56940674 95223199 100966496 110281976 125040300 125040301 125040302 125040303 129008896 135271372 135274852);SuperNatural:(SN00039896 SN00271981 SN00398934 SN00247337 SN00039895 SN00279161 SN00386095);CHEBI:(23758);ZINC bio:(ZINC67903394 ZINC67903395);additional;Training Set	3727410	462.23411	208.82928466796875	923_sirius_949	949
-3164	1	2	1	2	0.3304898973838898	-321.44396603793155	0.7040201005025126	44.3122940250513	C26H33NO13	[M + Na]+	KAGLYCBCVFCTRB	InChI=1S/C26H33NO13/c1-14(28)35-13-21-22(36-15(2)29)23(37-16(3)30)24(38-17(4)31)26(40-21)39-19-7-6-18(12-20(19)33-5)25(32)27-8-10-34-11-9-27/h6-7,12,21-24,26H,8-11,13H2,1-5H3	Oprea1_098846	CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC)OC(=O)C)OC(=O)C)OC(=O)C	0.600000024	3100794;7564359;7564363;7564364;7564368;16396513;16398281;95370469;95370470;98095396;98095397;124894428;124900197;124900198;137967159	COCONUT:(CNP0335076);PubChem:(3100794 7564359 7564363 7564364 7564368 16396513 16398281 95370469 95370470 98095396 98095397 124894428 124900197 124900198 137967159);SuperNatural:(SN00106862 SN00106863);ZINC bio:(ZINC70669921 ZINC70669922)	3153922	590.18516	394.7025	3272_sirius_3372	3372
-3165	1	1	1	2	0.33042244323848996	-73.51689402400928	0.9703517587939701	46.558129860541946	C13H14O9	[M + H3N + H]+	DKNOHNCMCYDVLT	InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)	null	C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	-0.5	101780303;131637326;131699084	COCONUT:(CNP0270346);HMDB:(125174);Natural Products:(UNPD748);PubChem:(101780303 131637326 131699084);SuperNatural:(SN00354374);PubChem class - bio and metabolites;KEGG Mine	8609890314	332.09806	271.8377734375	1613_sirius_1654	1654
-3166	1	1	1	1	0.3304166726495828	-134.5274474383802	0.9999999999999999	46.584985951707125	C14H15NO2	[M + H]+	GUEXEBNXDLFLBU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2	2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-phenylpropyl)-	C1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2	2.0	44453778	COCONUT:(CNP0152933);Natural Products:(UNPD9289);PubChem:(44453778);SuperNatural:(SN00237902);PubMed	3178562	230.11789	585.4963040333986	6124_sirius_6456	6456
-3167	1	1	1	1	0.3303372219978714	-81.2861337827247	0.9999999999999999	101.09756583746352	C21H24O6	[M + H3N + H]+	RRMZKOOCNBRGQT	InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3	null	CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	10785507;10067873;44566602;44566603;102586102	COCONUT:(CNP0003557);HMDB:(30826);PubChem:(10785507 10067873 44566602 44566603 102586102);PubMed;PubChem class - bio and metabolites	18874442	390.19186	574.0819238281249	5887_sirius_6186	6186
-3168	1	5	1	5	0.3302889787191139	-122.95260047597145	0.026130653266331662	16.339192388863346	C18H13NO4	[M + Na]+	QBHRSPJCSJXYCI	InChI=1S/C18H13NO4/c1-21-13-4-2-11(3-5-13)18(20)17-14-9-16-15(22-10-23-16)8-12(14)6-7-19-17/h2-9H,10H2,1H3	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4	3.5999999	11438218	COCONUT:(CNP0322517);Natural Products:(UNPD84178);PubChem:(11438218);SuperNatural:(SN00143366)	3178498	330.07419	517.3040234375	4812_sirius_5013	5013
-3169	1	1	1	1	0.3302715140671761	-16.522276855393294	0.9999999999999999	58.13910725329703	C26H32O11	[M + H3N + H]+	QLJNETOQFQXTLI	InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3	Symplocosin	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O	0.5	486614;5320615;5351523;10118824;11168362;13916136;21607712;24782180;59848116;68323997;98427707;101089027;129316934;138113858;138115166	COCONUT:(CNP0229766);KNApSAcK:(31031);Natural Products:(UNPD69425 UNPD129139 UNPD183717 UNPD71119 UNPD92103 UNPD186728 UNPD21603);PubChem:(486614 5320615 5351523 10118824 11168362 13916136 21607712 24782180 59848116 68323997 98427707 101089027 129316934 138113858 138115166);SuperNatural:(SN00161244 SN00036530 SN00382526 SN00235520 SN00030562 SN00030561 SN00036528 SN00163314 SN00168108 SN00332026 SN00036531 SN00030560 SN00259842 SN00162433 SN00163805 SN00036529 SN00030563 SN00163594);CHEBI:(139469 81162);ZINC bio:(ZINC13130203 ZINC13130205 ZINC13130207 ZINC13130209 ZINC33838190 ZINC33838191 ZINC33838192 ZINC33838193);additional;KEGG:(C17529);Training Set;PubMed	3727730	538.22851	333.836171875	2537_sirius_2614	2614
-3170	1	1	1	2	0.3302210546417289	-193.6934771468901	0.9874371859296484	66.65668564995767	C20H29NO12	[M + H]+	OCQMNDCGKQJTNY	InChI=1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)	(2R)-2-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-phenylethanamide	C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-3.5999999	181802;3037437;11248520;53463159;90664212	COCONUT:(CNP0324197);PubChem:(181802 3037437 11248520 53463159 90664212);additional;EcoCyc Mine;Training Set;PubMed;KEGG Mine	25772441666	476.1768	236.55421875000002	1195_sirius_1226	1226
-3171	1	1	1	1	0.3301790812260495	-140.60438725560184	0.9999999999999999	62.45529070888917	C17H23NO5	[M + H]+	VHIQIWNMJNROCC	InChI=1S/C17H23NO5/c1-12-11-18(7-8-23-12)16(19)6-5-13-9-14(20-2)17(22-4)15(10-13)21-3/h5-6,9-10,12H,7-8,11H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-3-methylmorpholine	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	1.79999995	6437893	PubChem:(6437893);PubChem class - safety and toxic	67108866	322.1656	451.2184790039062	3894_sirius_4022	4022
-3172	1	1	1	1	0.3301613399688483	-235.00751294399342	0.9999999999999999	116.975875081468	C17H27NO	[M + H]+	BQSJNUCEQQSAKU	InChI=1S/C17H27NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h4,6-8,11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)	N-(2-Methylbutyl)(2E,4E,8Z,10E)-dodecatetraenamide	CCC(C)CNC(=O)C=CC=CCCC=CC=CC	4.5999999	557378;5367637;54576105;54576323	COCONUT:(CNP0151615);Natural Products:(UNPD115214);PubChem:(557378 5367637 54576105 54576323);SuperNatural:(SN00368676)	3178498	262.2168	807.3040830342916	10033_sirius_10745	10745
-3173	1	1	1	1	0.3299362251088806	-159.48309193674126	0.9999999999999999	73.95238262860673	C18H18O7	[M + H]+	WJYFLYDUGXWVMP	InChI=1S/C18H18O7/c1-11(19)23-14-8-9-15-18(25-15,16(14)24-12(2)20)10-22-17(21)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3	d,l-Senepoxyde	CC(=O)OC1C=CC2C(C1OC(=O)C)(O2)COC(=O)C3=CC=CC=C3	1.39999998	329239;10871693;11198784;10427700	COCONUT:(CNP0177651);Natural Products:(UNPD42114 UNPD104041);PubChem:(329239 10871693 11198784 10427700);SuperNatural:(SN00268136 SN00276100)	3178498	347.11288	573.9097460937501	5874_sirius_6172	6172
-3174	1	1	1	1	0.32979948422607336	-70.6486816279191	0.9999999999999999	85.41923905667717	C21H24O4	[M + H]+	NOCFZVAZFGCLEH	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3	(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC	4.80000019	21722968	COCONUT:(CNP0303420);Natural Products:(UNPD59870);PubChem:(21722968);SuperNatural:(SN00158351)	3178498	341.17511	650.27171875	7485_sirius_7937	7937
-3175	1	1	1	1	0.329766032599578	-170.0426801707268	0.9999999999999999	49.96028667196712	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28074	657.46	7570_sirius_8024	8024
-3176	1	1	1	1	0.32971394248435115	-96.11477396584242	0.9999999999999999	189.41497912529908	C22H24O6	[M + H]+	GSKQYFVRKFBPNH	InChI=1S/C22H24O6/c1-12-13(2)22(16-5-7-17-20(10-16)26-11-25-17)28-21(12)15-6-8-18(27-14(3)23)19(9-15)24-4/h5-10,12-13,21-22H,11H2,1-4H3	null	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(=O)C)OC)C	4.0	11199967;102090523	COCONUT:(CNP0349155);Natural Products:(UNPD87001);PubChem:(11199967 102090523);SuperNatural:(SN00307771)	3178498	385.16499	637.4712499999999	7225_sirius_7656	7656
-3177	1	1	1	1	0.329693227375925	-115.0625637427382	0.9999999999999999	167.53222482607703	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.16978	635.1153521728515	7168_sirius_7590	7590
-3178	1	1	1	1	0.32967507774348576	-237.1669346030229	0.9999999999999999	33.51820882824934	C24H29NO4	[M + H]+	ZOWYFYXTIWQBEP	InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3	Barbonin	CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC	5.4000001	3280;487618	NORMAN:(NS00004322);COCONUT:(CNP0340535);PubChem:(3280 487618);SuperNatural:(SN00001686);CHEBI:(94592);ZINC bio:(ZINC00608359);additional;MeSH:(3280);PubChem class - safety and toxic;Training Set;PubMed	71065702	396.2173	662.6424999999999	7634_sirius_8092	8092
-3179	1	1	1	1	0.32963752338401964	-57.370440750184024	0.9999999999999999	96.01666027286988	C27H34O12	[M - H2O + H]+	FTCVRYRVLGJPSL	InChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)21(17)30)25-16(12-37-27-24(33)23(32)22(31)20(11-29)38-27)15-7-13(5-4-6-28)8-19(36-3)26(15)39-25/h4-5,7-10,16,20,22-25,27-33H,6,11-12H2,1-3H3	null	COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O)OC)C=CCO	0.300000012	101625127;101625128	COCONUT:(CNP0125885);Natural Products:(UNPD10744 UNPD11031);PubChem:(101625127 101625128);SuperNatural:(SN00356913 SN00279473)	3178498	533.20233	338.45546874999997	2589_sirius_2667	2667
-3180	1	1	1	1	0.329634342368332	-177.6752121581809	0.9999999999999999	8.404193289316002	C17H27NO	[M + Na]+	MUDHHWLZEUJOQU	InChI=1S/C17H27NO/c1-2-19-15-9-14-18-17(12-7-4-8-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,18H,2,4,7-9,12-15H2,1H3	null	CCOCCCNC1(CCCCC1)C2=CC=CC=C2	3.5	23584939	MeSH:(23584939);PubChem:(23584939);PubMed	70	284.19916	816.3982446289062	10137_sirius_10859	10859
-3181	1	1	1	1	0.32955835880301465	-86.87284204494128	0.9999999999999999	181.1406981976139	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.1702	573.3018554687501	5857_sirius_6153	6153
-3182	1	2	1	3	0.32951213955227654	-91.60537601438847	0.16281407035175882	5.3913190765841374	C16H26O6	[M + Na]+	YEEGFLYPGSPSIV	InChI=1S/C16H26O6/c17-13(9-3-5-11-15(19)20)7-1-2-8-14(18)10-4-6-12-16(21)22/h1-12H2,(H,19,20)(H,21,22)	null	C(CCC(=O)CCCCC(=O)O)CC(=O)CCCCC(=O)O	2.3434186	""	COCONUT:(CNP0327168);Natural Products:(UNPD9042)	2129920	337.16077	666.145234375	7722_sirius_8190	8190
-3183	1	1	3	3	0.3294956327528087	-133.21009796761882	0.9999999999999999	69.2187195199607	C16H16N2O5	[M - H2O + H]+	GHECALHGODIDSS	InChI=1S/C16H16N2O5/c1-11-7-8-14(15(9-11)22-2)23-10-16(19)17-12-5-3-4-6-13(12)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)	null	CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2[N+](=O)[O-])OC	3.5	24209012	PubChem:(24209012);PubChem class - safety and toxic	67108866	299.10344	169.48177734375	662_sirius_679	679
-3184	1	1	1	1	0.32938923393616804	-85.62964926878601	0.9999999999999999	124.35987757145473	C20H20O5	[M + H]+	VJRFPARLIPMNRA	InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2	(+)-dehydroxycubebin	C1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	3.9000001	14183775;14183776;11244709;101904706;102531251	COCONUT:(CNP0263456);KNApSAcK:(42458);Natural Products:(UNPD138764 UNPD194480);PubChem:(14183775 14183776 11244709 101904706 102531251);SuperNatural:(SN00282666 SN00306584);PubMed;KEGG Mine	8593113170	341.13912	552.3554923030874	5526_sirius_5793	5793
-3185	1	1	3	3	0.32917094800701896	-35.41751517801252	0.9999999999999999	132.365178211748	C19H30O8	[M - H2O + H]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	369.19145	257.980625	1417_sirius_1454	1454
-3186	1	1	1	1	0.32912597374705266	-88.14992131092777	0.9999999999999999	196.23571276025578	C20H20O5	[M + H]+	QFUXQRHAJWXPGP	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3	(+)-zuonin A	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	4.0999999	234441;338287;442873;12310040;12310041;11175182;51381166;51406927;51406928;102004863;101415308	COCONUT:(CNP0253717);KNApSAcK:(2605);Natural Products:(UNPD165210 UNPD120881 UNPD9422 UNPD47588 UNPD112369 UNPD153642 UNPD60334);PubChem:(234441 338287 442873 12310040 12310041 11175182 51381166 51406927 51406928 102004863 101415308);SuperNatural:(SN00156197 SN00011389 SN00237407 SN00002443 SN00011388 SN00270651 SN00157228 SN00011387);CHEBI:(24);ZINC bio:(ZINC01666393 ZINC04777667 ZINC04777668 ZINC04777669);MeSH:(338287);KEGG:(C10616);PubMed	3187062	341.13868	665.5162860870361	7705_sirius_8172	8172
-3187	1	2	1	2	0.32883725018941373	-508.440892244161	0.16783919597989952	27.368640249221922	C34H41N5O10	[M + H]+	OCDPPGOKOROYHM	InChI=1S/C34H41N5O10/c1-5-17-20(47-4)12-21(26-24(17)27(41)18-10-15(2)19(13-39-33(36)37-3)28(42)25(18)29(26)43)48-32-30(44)31(45)34(46,22(14-40)49-32)8-6-16-7-9-38-23(35)11-16/h7,9-12,22,30-32,40,42,44-46H,5-6,8,13-14H2,1-4H3,(H2,35,38)(H3,36,37,39)	null	CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)(CCC4=CC(=NC=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C(=C5O)CNC(=NC)N)C	1.92147636	""	COCONUT:(CNP0008065 CNP0097621);SuperNatural:(SN00171764)	3145728	680.29161	263.8925	1502_sirius_1540	1540
-3188	1	1	2	2	0.3287952919355149	-182.66046831160162	0.9999999999999999	195.39689611863037	C9H15NO5	[M - H2O + H]+	PLIJNXBKCPWNJD	InChI=1S/C9H15NO5/c1-4(12)10-7-6(13)2-5(3-11)8(14)9(7)15/h2,6-9,11,13-15H,3H2,1H3,(H,10,12)	null	CC(=O)NC1C(C=C(C(C1O)O)CO)O	-2.9000001	122375922	MeSH:(122375922);PubChem:(122375922);PubMed	70	200.09201	66.555	299_sirius_307	307
-3189	1	1	1	1	0.3286404859408276	-310.7215494208369	0.9994974874371858	16.340642620226646	C28H30N2O4	[M + Na]+	AKRAYSGCOJUJFQ	InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3	N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC	5.0	38371	PubChem:(38371);PubChem class - safety and toxic	67108866	481.21033	604.075625	6474_sirius_6830	6830
-3190	1	1	1	3	0.32854846630034157	-771.167876945943	0.7582914572864321	53.70165198983381	C17H22N2O9S2	[M + H]+	OYYJOBIUXKENQW	InChI=1S/C17H22N2O9S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-30(24,25)26)29-8-12-14(20)15(21)16(22)17(23)28-12/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)	null	CON1C=C(C2=CC=CC=C21)CC(=NS(=O)(=O)O)SCC3C(C(C(C(O3)O)O)O)O	-0.439924747	""	COCONUT:(CNP0127958);Natural Products:(UNPD66376 UNPD211524);SuperNatural:(SN00276789)	3178496	463.08421	233.95125000000002	1155_sirius_1186	1186
-3191	1	1	1	1	0.3284330103779382	-19.80309976755564	0.9999999999999999	239.40546184522364	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11761	537.7943682861328	5234_sirius_5464	5464
-3192	1	1	1	1	0.3284039144441696	-358.23646960654924	0.9964824120603014	53.156183132679146	C38H52N6O9	[M + H]+	SQDBOVFZGWGDIA	InChI=1S/C38H52N6O9/c1-24-20-31-38(52)53-23-29(41-34(48)28(21-27-14-9-8-10-15-27)40-32(46)17-11-6-5-7-12-19-45)36(50)43-18-13-16-30(43)37(51)42(4)26(3)33(47)39-25(2)35(49)44(31)22-24/h5-6,8-11,14-15,17,24-26,28-31,45H,7,12-13,16,18-23H2,1-4H3,(H,39,47)(H,40,46)(H,41,48)	null	CC1CC2C(=O)OCC(C(=O)N3CCCC3C(=O)N(C(C(=O)NC(C(=O)N2C1)C)C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C=CC=CCCCO	2.20066571	""	COCONUT:(CNP0096199)	2097152	737.3878	371.74234375000003	3023_sirius_3111	3111
-3193	1	1	1	2	0.3283826617800791	-189.391834130162	0.95678391959799	36.30891204328067	C22H22N2O4	[M + Na]+	MJZVUVXZHDEHEH	InChI=1S/C22H22N2O4/c1-23-18-7-5-4-6-16(18)17(12-21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)13-24/h4-7,10-12H,8-9,13H2,1-3H3	null	CN1C2=CC=CC=C2C(=CC1=O)C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	2.20000005	71692149	COCONUT:(CNP0361274);PubChem:(71692149);SuperNatural:(SN00112480);ZINC bio:(ZINC72325778)	3153922	401.14796	533.3320703125	5140_sirius_5364	5364
-3194	1	1	3	3	0.32835529434353616	-94.32924674145305	0.9999999999999999	93.08972140249796	C23H45NO2	[M - H2O + H]+	FCFWNUVBSVWFHR	InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-22(20-25)21(2)3/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,24,26)	Oleoyl-L-Valinolamide	CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(C)C	7.69999981	44201124;44218907;58361148;71583469;71583470;74949753;123368365;123910660	MeSH:(44201124);PubChem:(44201124 44218907 58361148 71583469 71583470 74949753 123368365 123910660);PubMed	70	350.34244	983.4103124999999	12523_sirius_13486	13486
-3195	1	5	3	3	0.32835099366883397	-262.44459595236117	0.9999999999999999	48.98797261628833	C34H44O9	[M - H2O + H]+	CJHBVBNPNXOWBA	InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3	Salannin	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	3.9000001	4482272;5281310;6384278;6437066;12315195;12315196;25200012;54587249;118701505;123276375;131676058	SuperNatural:(SN00267886 SN00316024 SN00234722 SN00168318 SN00252776 SN00295046);additional;MeSH:(4482272 5281310 6437066 12315196 54587249 118701505 131676058);PubMed;NORMAN:(NS00009565);COCONUT:(CNP0180030);KNApSAcK:(3728);Natural Products:(UNPD128361 UNPD93293 UNPD8051 UNPD42522 UNPD43577);PubChem:(4482272 5281310 6384278 6437066 12315195 12315196 25200012 54587249 118701505 123276375 131676058);CHEBI:(67309);KEGG:(C08780);Training Set	3981686	579.29382	707.9475	8613_sirius_9185	9185
-3196	1	1	1	1	0.32810114885648206	-309.42652921973206	0.9999999999999999	96.66865417165148	C22H31NO4	[M + H]+	SRQXBTFBXQLFBQ	InChI=1S/C22H31NO4/c1-6-23-12-11-18-15-22(27-5)21(26-4)14-17(18)9-7-16-8-10-19(24-2)20(13-16)25-3/h8,10,13-15,23H,6-7,9,11-12H2,1-5H3	null	CCNCCC1=CC(=C(C=C1CCC2=CC(=C(C=C2)OC)OC)OC)OC	4.90000534	""	COCONUT:(CNP0218751)	2097152	374.23302	739.3675000000001	9215_sirius_9846	9846
-3197	1	1	1	1	0.32799846957693574	-231.11560576288014	0.9989949748743718	47.63717042167114	C21H23NO10	[M + Na]+	JWHNJSJMGCHZAZ	InChI=1S/C21H23NO10/c1-30-20(29)12-8-10(24)6-7-13(12)22-19(28)11-4-2-3-5-14(11)31-21-18(27)17(26)16(25)15(9-23)32-21/h2-8,15-18,21,23-27H,9H2,1H3,(H,22,28)	methyl 5-hydroxy-2-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate	COC(=O)C1=C(C=CC(=C1)O)NC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O	0.600000024	21580548	COCONUT:(CNP0030258);Natural Products:(UNPD35933);PubChem:(21580548);SuperNatural:(SN00369630)	3178498	472.12231	219.02615531921387	1008_sirius_1037	1037
-3198	1	1	1	1	0.3279318286340547	-281.77931011265326	0.0	22.787457834136717	C29H35N3O6	[M + H]+	NFVQITLYIOBLMG	InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)	epoxysuccinyl derivative 8	CCC(C)C(C(=O)N1CCCC1C(=O)OCC2=CC=CC=C2)NC(=O)C3C(O3)C(=O)NCC4=CC=CC=C4	3.29999995	23647362	PubChem:(23647362);PubChem class - bio and metabolites	16777218	522.25855	548.4296875	5444_sirius_5697	5697
-3199	1	1	1	1	0.3279087585362479	-161.63743981133143	0.9999999999999999	83.95027276683419	C36H46O11	[M + H]+	JNBSJMPPKYBATA	InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C	3.4000001	10556255;101938464;102402603	COCONUT:(CNP0308273);Natural Products:(UNPD65804);PubChem:(10556255 101938464 102402603);SuperNatural:(SN00352039)	3178498	655.31316	845.6475	10504_sirius_11247	11247
-3200	1	1	3	3	0.3278983861650918	-31.329990723402013	0.9999999999999999	102.6562443031729	C21H22O7	[M - H2O + H]+	DWGKMGKTDBRQJE	InChI=1S/C21H22O7/c1-23-16-5-11(3-4-15(16)22)19-13-8-26-20(14(13)9-25-19)12-6-17(24-2)21-18(7-12)27-10-28-21/h3-7,13-14,19-20,22H,8-10H2,1-2H3	null	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC	2.60600591	""	COCONUT:(CNP0209680);Natural Products:(UNPD143880);SuperNatural:(SN00306354)	3178496	369.13382	566.204375	5744_sirius_6029	6029
-3201	1	1	1	1	0.32784862277502186	-101.6277420681056	0.9999999999999999	53.37763760263384	C17H19NO4	[M - H2O + H]+	URQDWAAJQZRDIH	InChI=1S/C17H19NO4/c1-21-15-9-8-13(10-16(15)22-2)14(19)11-18-17(20)12-6-4-3-5-7-12/h3-10,14,19H,11H2,1-2H3,(H,18,20)	null	COC1=C(C=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O)OC	2.0	14572465	COCONUT:(CNP0405900);Natural Products:(UNPD1184);PubChem:(14572465);SuperNatural:(SN00304839);ZINC bio:(ZINC14584749 ZINC14584751)	3186690	284.12889	446.8211474609375	3860_sirius_3985	3985
-3202	1	1	1	1	0.32780364474120227	-14.880241332960995	0.9999999999999999	69.8487439551821	C23H30O6	[M + H]+	ZOPUPXKPXCSWAE	InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3	5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	5.19999981	153910;14352168;91734155	COCONUT:(CNP0206777);HMDB:(36462);Natural Products:(UNPD62281 UNPD146317);PubChem:(153910 14352168 91734155);SuperNatural:(SN00393352);PubChem class - bio and metabolites;PubMed	19955786	403.21217	765.4828125	9561_sirius_10225	10225
-3203	1	1	1	1	0.32755331436211477	-46.01693526681823	0.9999999999999999	79.95707224567165	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26062	219.76187499999997	1019_sirius_1048	1048
-3204	1	1	1	1	0.3275407154668049	-25.006319404872716	0.9999999999999999	98.42549878057252	C30H24O12	[M + H]+	NSEWTSAADLNHNH	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2	Procyanidin A2	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O	2.4000001	124025;5089889;5281710;6325839;9872976;9877144;9938091;13556387;10415767;15983788;44566944;44460468;59904192;71511193;71012040;71122402;76955682;89909462;101165393;101181684;101693861;101376376;101488387;122400215;122400216;124143697;124164735;134715108;138112434;137706060;138857802	HMDB:(37655 37656 37657 38716);SuperNatural:(SN00168138 SN00356828 SN00399648 SN00374365 SN00236485 SN00305557 SN00392868 SN00384284);additional;MeSH:(124025 5281710 6325839 9872976 44460468 134715108 137706060 138112434 138857802);PubMed;COCONUT:(CNP0165094);KNApSAcK:(2934);Natural Products:(UNPD65325 UNPD152515 UNPD121397 UNPD102575 UNPD140356 UNPD22343 UNPD89300 UNPD53748 UNPD125398);PubChem:(124025 5089889 5281710 6325839 9872976 9877144 9938091 13556387 10415767 15983788 44566944 44460468 59904192 71511193 71012040 71122402 76955682 89909462 101165393 101181684 101693861 101376376 101488387 122400215 122400216 124143697 124164735 134715108 138112434 137706060 138857802);CHEBI:(28472);PubChem class - bio and metabolites;KEGG:(C10237);Training Set	20496766	577.1349	235.1346677002311	1181_sirius_1212	1212
-3205	1	1	1	1	0.32753379379066144	-58.27452794100232	0.9999999999999999	130.30100883777905	C19H32O8	[M - H2O + H]+	CZYPGTRKJFYXLT	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.800000012	14135399;44130401;100933902;118856009;133556364	COCONUT:(CNP0201386);KNApSAcK:(30507);Natural Products:(UNPD189624 UNPD26238 UNPD69579);PubChem:(14135399 44130401 100933902 118856009 133556364);SuperNatural:(SN00325027 SN00388957 SN00029269 SN00161129);ZINC bio:(ZINC31161972);additional;Training Set;PubMed	3727442	371.2066	253.39687500000002	1374_sirius_1408	1408
-3206	1	3	1	1	0.32727647146163613	-41.32694945210083	0.9999999999999999	113.4720749171648	C18H26O11	[M + H3N + H]+	IRQXUICHPFAQII	InChI=1S/C18H26O11/c1-25-9-2-4-10(5-3-9)28-16-14(22)13(21)12(20)11(29-16)6-26-17-15(23)18(24,7-19)8-27-17/h2-5,11-17,19-24H,6-8H2,1H3	null	COC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-1.88023627	""	COCONUT:(CNP0364919);Natural Products:(UNPD214883)	2129920	436.18208	246.44968749999998	1283_sirius_1317	1317
-3207	1	1	1	1	0.32727251101472343	-228.43616907075622	0.9999999999999999	49.66970121317999	C14H21NO5	[M + H]+	FNJLIRQMUUTSGR	InChI=1S/C14H21NO5/c1-9(14(16)17)15-6-5-10-7-11(18-2)13(20-4)12(8-10)19-3/h7-9,15H,5-6H2,1-4H3,(H,16,17)	null	CC(C(=O)O)NCCC1=CC(=C(C(=C1)OC)OC)OC	-0.600000024	57478619;101821340;101821341	COCONUT:(CNP0234299);Natural Products:(UNPD144804);PubChem:(57478619 101821340 101821341);SuperNatural:(SN00313475)	3178498	284.14989	102.7525	576_sirius_589	589
-3208	1	1	2	2	0.3272152620594833	-106.35815399821878	0.9999999999999999	82.19088128580127	C9H15NO5	[M + H]+	ISOLMABRZPQKOV	InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)	Ethyl acetaminomalonate	CCOC(=O)C(C(=O)OCC)NC(=O)C	0.300000012	14041;12202161;71309309;71309539;71309696;71310005	NORMAN:(NS00023432);PubChem:(14041 12202161 71309309 71309539 71309696 71310005);HSDB:(1068-90-2);MeSH:(14041);PubChem class - safety and toxic;PubMed	67371590	218.10273	279.40999999999997	1710_sirius_1754	1754
-3209	1	1	1	1	0.32715428367211086	-326.7706950586095	0.9999999999999999	138.7999253409772	C22H25NO3	[M + H]+	RWIUNGUJHWADDD	InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3	null	CC(C)C(C1=CC=CC=C1)C(=O)N2CCC3(CC2)OC4=CC=CC=C4O3	4.5999999	132473036	PubChem:(132473036);PubChem class - bio and metabolites	16777218	352.19132	743.67599609375	9267_sirius_9906	9906
-3210	1	1	1	1	0.3271186293296509	-197.56840812926146	0.9999999999999999	53.12856416633255	C16H23NO4	[M + H]+	PMASCARXOAUEEW	InChI=1S/C16H23NO4/c1-11(2)10-17-15(18)7-6-12-8-13(19-3)16(21-5)14(9-12)20-4/h6-9,11H,10H2,1-5H3,(H,17,18)	(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide	CC(C)CNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	2.9000001	7762009;72087002	COCONUT:(CNP0189431);Natural Products:(UNPD207321);PubChem:(7762009 72087002)	2129922	294.17065	490.4526685404777	4406_sirius_4571	4571
-3211	1	1	1	1	0.32711113432150885	-286.8713687150987	0.9964824120603015	26.3060695203001	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24933	571.4157856917382	5817_sirius_6110	6110
-3212	1	1	1	1	0.3270980118879689	-248.01121294899193	0.9999999999999999	41.9888784955215	C23H31NO2	[M + H]+	PGWRDFSMXITGIY	InChI=1S/C23H31NO2/c1-3-5-6-7-8-9-18-26-22-16-14-21(15-17-22)24-23(25)20-12-10-19(4-2)11-13-20/h10-17H,3-9,18H2,1-2H3,(H,24,25)	4-ethyl-N-(4-octoxyphenyl)benzamide	CCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)CC	6.96404409	2753408	COCONUT:(CNP0376345);PubChem:(2753408);SuperNatural:(SN00136944);ZINC bio:(ZINC68568956)	3153922	354.24305	604.18	6464_sirius_6819	6819
-3213	1	1	1	1	0.3270538463320256	-364.7250549733759	0.9999999999999999	47.46244697352956	C21H29NO11	[M + H]+	FLQFEHUBZHWSIB	InChI=1S/C21H29NO11/c1-9-14(23)16(25)18(27)20(31-9)30-8-13-15(24)17(26)19(28)21(33-13)32-11-4-3-10(5-6-22)7-12(11)29-2/h3-4,7,9,13-21,23-28H,5,8H2,1-2H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC#N)OC)O)O)O)O)O)O	-1.0001843	""	COCONUT:(CNP0205240);Natural Products:(UNPD125714)	2129920	472.18201	194.4930944824219	784_sirius_804	804
-3214	1	1	1	1	0.32701200854830115	-256.3218126745838	0.9999999999999999	93.45361479847828	C16H23NO5	[M + H]+	MTHNWXYFPRYECY	InChI=1S/C16H23NO5/c1-21-9-15(20)17-10-16(7-13(18)14(19)8-16)11-22-12-5-3-2-4-6-12/h2-6,13-14,18-19H,7-11H2,1H3,(H,17,20)	null	COCC(=O)NCC1(CC(C(C1)O)O)COC2=CC=CC=C2	0.5	75368013	PubChem:(75368013);COCONUT:(CNP0063564)	2097154	310.16543	364.46687499999996	2938_sirius_3023	3023
-3215	1	1	1	1	0.32692446904126415	-117.83983073377493	0.9999999999999999	60.49904417658153	C14H19NO2	[M + H]+	CNLSXQXZRHSVPD	InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)	2-Butenamide, N-[2-(4-methoxyphenyl)ethyl]-3-methyl-	CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C	2.9000001	26176666	COCONUT:(CNP0318504);Natural Products:(UNPD52129);PubChem:(26176666);SuperNatural:(SN00333465);ZINC bio:(ZINC14589736);Training Set;PubMed	3203138	234.14911	486.3248876953125	4350_sirius_4512	4512
-3216	1	1	1	1	0.3267027151758256	-160.55161455213286	0.9999999999999999	43.85670709045455	C18H11NO4	[M + H]+	BZLSBGPHEXHPAQ	InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)15-14-9(4-5-19-16(11)14)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3	Bianfugedine	COC1=CC2=C(C=C1)C3=NC=CC4=CC5=C(C(=C43)C2=O)OCO5	3.0999999	126022	COCONUT:(CNP0211540);KNApSAcK:(25774);Natural Products:(UNPD119390);PubChem:(126022);SuperNatural:(SN00157396);MeSH:(126022);PubMed	3178582	306.07687	558.2582166928037	5613_sirius_5887	5887
-3217	1	1	1	1	0.32666332684495614	-39.35008537628919	0.9999999999999999	80.9065738213454	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23831	778.9792639160156	9734_sirius_10417	10417
-3218	1	1	1	4	0.32654853457183297	-70.66883346705296	0.9999999999999999	93.40999599314114	C16H26O7	[M + H3N + H]+	FOONTNRMWNJWCL	InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C	-0.800000012	57509330;76551288;95789921;98050833	COCONUT:(CNP0174014);HMDB:(33111);KNApSAcK:(39132);Natural Products:(UNPD95586 UNPD160082);PubChem:(57509330 76551288 95789921 98050833);SuperNatural:(SN00286036 SN00041529);ZINC bio:(ZINC72319970);additional;PubChem class - bio and metabolites;Training Set	20504602	348.20201	296.6917529296875	1990_sirius_2042	2042
-3219	1	1	1	1	0.3264714312895518	-168.74034794141332	0.9999999999999999	62.61879720968298	C28H30O14	[M + H]+	BYSWVDZWRHOULM	InChI=1S/C28H30O14/c1-11-20(29)23(32)25(34)27(40-11)37-9-19-22(31)24(33)26(35)28(42-19)41-13-3-4-14-17(7-13)36-8-15(21(14)30)12-2-5-16-18(6-12)39-10-38-16/h2-8,11,19-20,22-29,31-35H,9-10H2,1H3	Pseudobaptisin	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O	-0.800000012	278171;16638198;21627904;44575876;92252358;92252359;92252360;92252361	COCONUT:(CNP0279684);Natural Products:(UNPD150032);PubChem:(278171 16638198 21627904 44575876 92252358 92252359 92252360 92252361);PubMed	2129986	591.17201	351.04125	2766_sirius_2846	2846
-3220	1	1	1	1	0.32643490562248645	-327.6833784220055	0.0	48.2814799965981	C37H40N4O7	[M - H2O + H]+	YIJOWDKXVRVXPQ	InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)45-7)33(40-26)32-34-31(35(43)48-37(32,47-9)36(44)46-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38-39H,1,11-13H2,2-9H3	null	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)OC5(C(=O)OC)OC)CCC(=O)OC)C)C)C=C)C	5.30000019	50993042	MeSH:(50993042);Natural Products:(UNPD111340);PubChem:(50993042);PubMed	32838	635.28741	984.9523828125	12535_sirius_13500	13500
-3221	1	1	1	1	0.326366392300169	-420.91891661339923	0.9994974874371858	42.569703173611735	C34H46O9	[M + H]+	ARVSMUSRXNCDPF	InChI=1S/C34H46O9/c1-9-17(2)30(38)43-25-14-23(42-18(3)35)31(4)16-41-27-28(31)34(25,7)22-13-24(39-8)33(6)21(32(22,5)29(27)37)12-20(36)26(33)19-10-11-40-15-19/h9-12,15,20,22-29,36-37H,13-14,16H2,1-8H3	null	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(C5(C(C(C=C5C4(C3O)C)O)C6=COC=C6)C)OC)C)C)OC(=O)C	3.5	57409781;76325973	COCONUT:(CNP0156896);Natural Products:(UNPD222893);PubChem:(57409781 76325973);PubMed	2129986	599.32255	715.235	8838_sirius_9432	9432
-3222	1	1	1	1	0.3263417453926513	-60.40061665868873	0.9999999999999999	193.85524904386892	C19H32O8	[M - H2O + H]+	ZZFQYZCZBBRLTI	InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3	(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O	-0.899999976	11303786;72791584;102066360;101367898;101862450	COCONUT:(CNP0231704);HMDB:(36318);KNApSAcK:(30299);Natural Products:(UNPD107270 UNPD189224 UNPD135473);PubChem:(11303786 72791584 102066360 101367898 101862450);SuperNatural:(SN00270554 SN00251030 SN00369374);PubChem class - bio and metabolites	19955738	371.207	331.54234375	2506_sirius_2580	2580
-3223	1	1	1	1	0.3262857523050366	-186.27437923601326	0.9999999999999999	26.655054529822177	C15H17NO4	[M + H]+	XFNSDBMHJRIHTB	InChI=1S/C15H17NO4/c1-18-12-9-14-13(19-10-20-14)8-11(12)4-5-15(17)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7,10H2,1H3	null	COC1=CC2=C(C=C1C=CC(=O)N3CCCC3)OCO2	2.0999999	92020008	COCONUT:(CNP0177542);Natural Products:(UNPD122544 UNPD67833);PubChem:(92020008);SuperNatural:(SN00143368)	3178498	276.12361	462.16191964149476	4040_sirius_4179	4179
-3224	1	1	1	1	0.3262275993540177	-153.06949802799647	0.9999999999999999	58.97512621088076	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.21742	629.065078125	7018_sirius_7423	7423
-3225	1	1	1	1	0.32618104739793097	-66.51847328004881	0.9999999999999999	74.25509395708367	C17H32N4O4	[M + H]+	NLZVTPYXYXMCIP	InChI=1S/C17H32N4O4/c1-3-11(2)14(19)16(23)21-10-6-8-13(21)15(22)20-12(17(24)25)7-4-5-9-18/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25)	6-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)N	-0.0629486963	18221875;53491908	COCONUT:(CNP0346666);Training Set;PubChem:(18221875 53491908);additional	2637826	357.24996	57.2571875	115_sirius_120	120
-3226	1	5	1	5	0.3260656799623431	-286.23536883968063	0.012562814070351761	42.435413738567036	C17H19NO7	[M + Na]+	HWEHCJQCUPPMFT	InChI=1S/C17H19NO7/c1-9-10-6-13(23-2)14(24-3)8-12(10)25-17(22)11(9)7-15(19)18-5-4-16(20)21/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,20,21)	3-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoate	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)NCCC(=O)O	0.5	1778580;1778581	COCONUT:(CNP0085488 CNP0384727);PubChem:(1778580 1778581);SuperNatural:(SN00059096);ZINC bio:(ZINC02123866)	3153922	372.10589	452.5403125	3928_sirius_4061	4061
-3227	1	3	1	2	0.32600106916924954	-388.0609662316764	0.010050251256281409	31.920270533701935	C34H45NO8	[M + K]+	HRJWSEPIRZRGCL	InChI=1S/C34H45NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)	3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic Acid	C1CCC(CC1)OCCCCOC2=CC=C(C=C2)CCCOC3=C(C=C(C=C3)C(=O)O)C(=O)NC4CCCC(C4)C(=O)O	6.19999981	10438479;95065835;95065836;95065837;91523600	MeSH:(10438479);Training Set;PubChem:(10438479 95065835 95065836 95065837 91523600);PubMed;additional	540742	634.27945	957.8775136443792	12167_sirius_13072	13072
-3228	1	1	1	1	0.325995270720889	-149.62379504863665	0.9999999999999999	104.827551129048	C14H14O5	[M + H]+	HYDJFGIXYVSQGV	InChI=1S/C14H14O5/c1-7-12(15)8-5-10(17-2)11(18-3)6-9(8)13(16)14(7)19-4/h5-6H,1-4H3	null	CC1=C(C(=O)C2=CC(=C(C=C2C1=O)OC)OC)OC	1.96585417	""	COCONUT:(CNP0174905);Natural Products:(UNPD104198);SuperNatural:(SN00235415)	3178496	263.0914	630.7276171875001	7067_sirius_7477	7477
-3229	1	1	1	1	0.3259592501817832	-292.2481165826197	0.9999999999999999	97.4445500611451	C24H35NO4	[M + H]+	GCIKKGSNXSCKCP	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)	AmbotzLS-1098	CC1C2C(NC(=O)C23C(C=C(CCC(C(C=CC3=O)O)O)C)C=C1C)CC(C)C	2.5	6440469;6440506;14286542;14286543;10318883;16196975;20839478;24868378;44575564;98050062;98050063;98050064;98597861;101294919;117600187;124870753;124870754;124870755;131884003	COCONUT:(CNP0192913);KNApSAcK:(11359);Natural Products:(UNPD115130 UNPD190302 UNPD134524 UNPD153798);PubChem:(6440469 6440506 14286542 14286543 10318883 16196975 20839478 24868378 44575564 98050062 98050063 98050064 98597861 101294919 117600187 124870753 124870754 124870755 131884003);SuperNatural:(SN00393901 SN00287646 SN00241990 SN00338614);additional;MeSH:(6440469 6440506 20839478 44575564);Training Set;PubMed	3719254	402.26477	784.1884375	9796_sirius_10486	10486
-3230	1	1	3	3	0.32595507880160407	-11.748058691162958	0.9999999999999999	101.38158270162948	C16H32O2	[M - H2O + H]+	IPCSVZSSVZVIGE	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Cetylate	CCCCCCCCCCCCCCCC(=O)O	6.15541124	985;504166;134554;164729;450627;450628;450634;450635;450636;450637;10778486;12049258;9838881;9881577;10858230;12358531;12358526;12358527;12358530;12358535;12358538;12358542;12358543;10967602;11065086;11288470;11379987;16105970;16105992;16212358;16213305;16213444;16213579;16217538;25240031;25240194;25240456;25240480;25240600;25241142;71308814;71308850;71309044;71309163;71309333;71309479;71309787;71479987;88243506;88461477;90779191;90472217;90475915;90475916;90476706;90477412;101029267;101029268;101029269;101927485;102601031;102602327;117064388;119080625;124202735;129633600;129775731;131701154;131869323;131869416;135369651	HMDB:(220);PubChem class - food;SuperNatural:(SN00013898 SN00357878);Maconda:(CON00055);ZINC bio:(ZINC06072466);additional;HSDB:(57-10-3);MeSH:(985);Plantcyc:(ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT PALMITATE);PubMed;NORMAN:(NS00008548);COCONUT:(CNP0086428 CNP0420987);KNApSAcK:(1233);Natural Products:(UNPD142046 UNPD159485);PubChem:(985 504166 134554 164729 450627 450628 450634 450635 450636 450637 10778486 12049258 9838881 9881577 10858230 12358531 12358526 12358527 12358530 12358535 12358538 12358542 12358543 10967602 11065086 11288470 11379987 16105970 16105992 16212358 16213305 16213444 16213579 16217538 25240031 25240194 25240456 25240480 25240600 25241142 71308814 71308850 71309044 71309163 71309333 71309479 71309787 71479987 88243506 88461477 90779191 90472217 90475915 90475916 90476706 90477412 101029267 101029268 101029269 101927485 102601031 102602327 117064388 119080625 124202735 129633600 129775731 131701154 131869323 131869416 135369651);CHEBI:(7896 15756);PubChem class - bio and metabolites;KEGG:(C00249);PubChem class - safety and toxic;YMDB:(69);PubChem class - drug;Biocyc:(PALMITATE SMA-0000611)	255831934	239.2371	622.855	6871_sirius_7264	7264
-3231	1	1	1	1	0.32595158373502137	-45.67511595493669	0.9999999999999999	86.54877140389883	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10195	529.12	5025_sirius_5236	5236
-3232	1	1	1	1	0.32591962414217	-248.6804490105415	0.9482412060301508	26.857578106223215	C36H44O13	[M + H]+	CQEZJOHJWKCMJF	InChI=1S/C36H44O13/c1-10-17(2)29(40)49-32-33(5,6)22(15-23(39)44-9)35(8)21-11-13-34(7)25(24(21)28(47-19(4)38)36(32,43)31(35)42)26(46-18(3)37)30(41)48-27(34)20-12-14-45-16-20/h10,12,14,16,21-22,26-28,32,43H,11,13,15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C)OC(=O)C)C5=COC=C5)C)C)CC(=O)OC)(C)C	2.70000005	72700788	COCONUT:(CNP0116462);Natural Products:(UNPD230069);PubChem:(72700788)	2129922	685.28655	950.5913764699245	12020_sirius_12911	12911
-3233	1	1	1	1	0.32584236240038966	-383.8664444676414	0.9999999999999999	77.68833925900915	C25H37NO7	[M + H]+	XDPZRTZZFOLITE	InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)	N-(4-heptyloxyphenyl)(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0 .0<2,6>]dodec-7-yl)carboxamide	CCCCCCCOC1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C	4.4000001	3775481;16397485;99846091;97354058;97354059;97354060;97354061;100857349;124528244;124302272	COCONUT:(CNP0337216);PubChem:(3775481 16397485 99846091 97354058 97354059 97354060 97354061 100857349 124528244 124302272);SuperNatural:(SN00063970);ZINC bio:(ZINC02674101)	3153922	464.26542	647.768125	7442_sirius_7891	7891
-3234	1	1	1	1	0.3258333004193393	-225.8798382233993	0.9999999999999999	15.82437767762153	C15H17NO5	[M + Na]+	ASKGCQPTVGHWSJ	InChI=1S/C15H17NO5/c1-10-7-15(18)21-13-8-11(3-4-12(10)13)20-9-14(17)16-5-6-19-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)	N-(2-methoxyethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCOC	1.52605116	1845488	PubChem:(1845488);COCONUT:(CNP0295309)	2097154	314.10066	427.5356323242188	3594_sirius_3710	3710
-3235	1	1	1	1	0.32581658148050396	-87.76122294873886	0.9999999999999999	37.483465044123164	C15H16O10	[M + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	357.08199	155.672890625	608_sirius_622	622
-3236	1	1	1	1	0.325799387257163	-135.44661962178662	0.9999999999999999	16.841625720583018	C17H21NO3	[M + Na]+	IJVCSMSMFSCRME	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3	Paramorfan	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	1.79999995	168572;273032;5359421;5490038;9814448;21779239;25126776;44721143;44366511;53316370;57324554;59046501;59046504;59253449;59270395;71749198;70883778;73951800;76974355;76974356;85472323;89951016;118701622;118324254;130211034;131769954;131769955;132170376	HMDB:(60548 60796 60798 60854 60929);SuperNatural:(SN00213948);ZINC bio:(ZINC04102205);additional;MeSH:(273032 5359421 76974355 118701622);PubMed;NORMAN:(NS00001103);COCONUT:(CNP0348443);PubChem:(168572 273032 5359421 5490038 9814448 21779239 25126776 44721143 44366511 53316370 57324554 59046501 59046504 59253449 59270395 71749198 70883778 73951800 76974355 76974356 85472323 89951016 118701622 118324254 130211034 131769954 131769955 132170376);CHEBI:(4575);PubChem class - bio and metabolites;KEGG:(C11782);PubChem class - safety and toxic;Training Set;PubChem class - drug	121397614	310.14198	513.2873828125	4746_sirius_4939	4939
-3237	1	1	1	1	0.3257503846726781	-295.1191056788008	0.9999999999999999	69.01895752542286	C23H31NO3	[M + H]+	KIQQMECNKUGGKA	InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3	Norgestimato	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34	4.55258226	37083;89386;5311328;5360970;6324646;5484029;6540478;9576068;9601086;11773081;45359047;46782587;57347646;73707471;76973238;87848901;98042564;102058297;121231003;121231004;124514774;124523907;124225589;124225590;124427362;131708864;133611887;133686905;138113557;138402769	HMDB:(15092);ZINC bio:(ZINC03938695 ZINC11681662 ZINC15449302 ZINC15449304 ZINC15449305);additional;HSDB:(35189-28-7);MeSH:(6540478 45359047);PubMed;NORMAN:(NS00001983);COCONUT:(CNP0130001);PubChem:(37083 89386 5311328 5360970 6324646 5484029 6540478 9576068 9601086 11773081 45359047 46782587 57347646 73707471 76973238 87848901 98042564 102058297 121231003 121231004 124514774 124523907 124225589 124225590 124427362 131708864 133611887 133686905 138113557 138402769);CHEBI:(50815);PubChem class - bio and metabolites;PubChem class - safety and toxic;PubChem class - drug	120332910	370.23792	526.7896874999999	4986_sirius_5196	5196
-3238	1	1	1	1	0.3257297346048866	-192.75626821668737	0.9999999999999999	63.327146710674185	C15H21NO7	[M + H]+	QBEQPOXXRDGNSS	InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-4-9(6-10)21-2/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)	3-methoxyphenyl 2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)CO)O)O	-0.571384788	906783;3457340;6545355;11088718;11874701;40630489;40630490;40630509;40630510;124771481;124771482;124771483	COCONUT:(CNP0373326);PubChem:(906783 3457340 6545355 11088718 11874701 40630489 40630490 40630509 40630510 124771481 124771482 124771483);SuperNatural:(SN00070131);ZINC bio:(ZINC04043576)	3153922	328.13993	100.02796459197998	558_sirius_570	570
-3239	1	2	1	1	0.32562955433858487	-356.35013752565413	0.9999999999999999	52.06781462182265	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23179	585.02	6113_sirius_6443	6443
-3240	1	1	1	1	0.32543718434609165	-151.03742590198695	0.9999999999999999	78.84145113506196	C22H25NO4	[M + H]+	SOISBULZSMXAEP	InChI=1S/C22H25NO4/c1-25-20-12-16-7-9-23(14-18(16)13-21(20)26-2)22(24)6-4-15-3-5-19-17(11-15)8-10-27-19/h3,5,11-13H,4,6-10,14H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)C(=O)CCC3=CC4=C(C=C3)OCC4)OC	3.0999999	71754696	COCONUT:(CNP0400804);PubChem:(71754696);SuperNatural:(SN00115435)	3145730	368.1861	589.571875	6247_sirius_6586	6586
-3241	1	1	1	1	0.3252381796188033	-125.29830471175615	0.9999999999999999	136.03746418201	C25H32O8	[M + H3N + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	478.24358	635.215972290039	7189_sirius_7614	7614
-3242	1	1	1	1	0.3252196383038405	-309.36326602202723	0.9999999999999999	72.29438477079349	C26H35NO5	[M + H]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	442.25939	834.672670288086	10355_sirius_11093	11093
-3243	1	1	1	1	0.3250098144104509	-248.74264933868338	0.9999999999999999	86.07019631571653	C34H36N2O6	[M + H]+	NPUAGQSOGDMMPN	InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3	bismorphine B	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O	3.24964046	10907908;46173321;46173322	COCONUT:(CNP0249335);KNApSAcK:(27193);Natural Products:(UNPD149927);PubChem:(10907908 46173321 46173322);SuperNatural:(SN00298472);MeSH:(10907908 46173321);PubMed;Biocyc:(CPD-12316)	3180630	569.26555	688.7710937500001	8269_sirius_8812	8812
-3244	1	1	1	1	0.3249933775616246	-281.3191310853116	0.9999999999999999	73.28707648982532	C25H25NO8	[M + H]+	UHCZOYDGFUSCHQ	InChI=1S/C25H25NO8/c1-31-17-4-3-16(20(12-17)32-2)11-22-24(28)19-6-5-18(13-21(19)34-22)33-14-23(27)26-9-7-15(8-10-26)25(29)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,30)	1-[2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylic acid	COC1=CC(=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)N4CCC(CC4)C(=O)O)OC	3.0999999	4967242;6532975	COCONUT:(CNP0331888 CNP0349545);PubChem:(4967242 6532975);SuperNatural:(SN00080434);ZINC bio:(ZINC08791208);additional;Training Set;PubMed	3694658	468.16581	590.8299999999999	6268_sirius_6609	6609
-3245	1	1	1	1	0.3249527624312517	-314.4062589534579	0.9999999999999999	56.19312273905621	C26H35NO5	[M + Na]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	464.24125	834.7851818847656	10357_sirius_11095	11095
-3246	1	1	1	1	0.32489648834472895	-78.32777815156703	0.9999999999999999	22.15935361897934	C16H26O8	[M + Na]+	AEXJDSDOWQJVOT	InChI=1S/C16H26O8/c1-9(5-3-4-6-10(2)15(21)22)8-23-16-14(20)13(19)12(18)11(7-17)24-16/h3-5,10-14,16-20H,6-8H2,1-2H3,(H,21,22)	null	CC(CC=CC=C(C)COC1C(C(C(C(O1)CO)O)O)O)C(=O)O	0.100000001	125416129;125416130;129008983	COCONUT:(CNP0086895);Training Set;PubChem:(125416129 125416130 129008983)	2113538	369.1524	355.02609375	2810_sirius_2893	2893
-3247	1	1	1	1	0.32489496403753	-148.64739893917954	0.9999999999999999	94.82608468771357	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27986	975.5074513053894	12404_sirius_13337	13337
-3248	1	1	1	1	0.32481910894638866	-14.661342568009637	0.9999999999999999	89.1232828920814	C19H21NO4	[M + H]+	LINHZVMHXABQLB	InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3	Isoteolin	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC	3.00422311	98369;133323;6971181;6971182;6994552	COCONUT:(CNP0342312 CNP0414134);KNApSAcK:(1869);Natural Products:(UNPD32396 UNPD60546);PubChem:(98369 133323 6971181 6971182 6994552);SuperNatural:(SN00155934 SN00355366);CHEBI:(5986);ZINC bio:(ZINC00898659 ZINC01704333);MeSH:(98369 133323);KEGG:(C09541);PubMed	3187062	328.15508	255.65067484917626	1402_sirius_1436	1436
-3249	1	1	1	1	0.3246814422747095	-193.1805726266981	0.9999999999999999	47.84560073983798	C18H26N2O5	[M + H]+	OIFMSEITKXMPJM	InChI=1S/C18H26N2O5/c1-24-15-10-13-7-9-20(12-14(13)11-16(15)25-2)18(23)19-8-5-3-4-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)	6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]hexanoic acid	COC1=C(C=C2CN(CCC2=C1)C(=O)NCCCCCC(=O)O)OC	1.60000002	16408606	COCONUT:(CNP0027279 CNP0246602);PubChem:(16408606);SuperNatural:(SN00078330);ZINC bio:(ZINC08764419)	3153922	351.19196	516.940869140625	4802_sirius_5003	5003
-3250	1	1	1	1	0.3245355618296364	-82.68529779326778	0.9999999999999999	103.08132930774852	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31082	926.01	11644_sirius_12495	12495
-3251	1	1	1	1	0.32450832710951416	-79.39011871896739	0.9999999999999999	125.59862927994932	C16H26O8	[M + H3N + H]+	QZIOPOIUZGGXKI	InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate	CC(=CCO)CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	-0.200000003	14635445	COCONUT:(CNP0277214);Natural Products:(UNPD132224 UNPD165048);PubChem:(14635445);SuperNatural:(SN00029383 SN00234976);ZINC bio:(ZINC31162994);additional;Training Set	3727362	364.19693	250.854296875	1332_sirius_1366	1366
-3252	1	1	1	1	0.32450041304759175	-194.700984896111	0.0	38.7099110526174	C14H15N3O6	[M + Na]+	WCTZARGFKBRFCV	InChI=1S/C14H15N3O6/c1-15-12(18)7-13(23-3)16(14(15)19)8-9-4-5-11(22-2)10(6-9)17(20)21/h4-7H,8H2,1-3H3	6-methoxy-1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpyrimidine-2,4-dione	CN1C(=O)C=C(N(C1=O)CC2=CC(=C(C=C2)OC)[N+](=O)[O-])OC	0.899999976	3078524	PubChem:(3078524);PubChem class - safety and toxic	67108866	344.08479	712.644375	8769_sirius_9356	9356
-3253	1	1	1	7	0.3244856930466917	-395.44779868616035	0.5095477386934674	62.72966905628107	C26H31NO12	[M + H]+	MWPRTYZGYWFUNC	InChI=1S/C26H31NO12/c1-35-16-5-4-14(12-17(16)36-2)8-11-27-19(29)7-10-26(9-6-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4-7,9-10,12-13,20-23,25,30-32H,8,11H2,1-3H3,(H,27,29)(H,33,34)	null	COC1=C(C=C(C=C1)CCNC(=O)C=CC2(C=CC(=O)C(=C2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC	0.300000012	131839079	PubChem:(131839079);HMDB:(135502)	10	550.19324	254.9875	1391_sirius_1425	1425
-3254	1	1	1	1	0.32447132427695313	-69.42773612482593	0.9999999999999999	165.44127657994105	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09685	530.3894921875001	5083_sirius_5302	5302
-3255	1	1	2	2	0.32441637371150966	-445.93839407787715	0.9999999999999999	39.11417190659389	C30H45NO6	[M - H2O + H]+	ZOPSYFOHTWDLKB	InChI=1S/C30H45NO6/c1-37-30-15-19(6-11-28(30)35)5-10-27(34)25-9-4-20(14-29(25)36)13-21(3-2-12-32)23-16-22-7-8-24(33)17-26(22)31-18-23/h6,11,15,20-23,25-26,29,31-32,35-36H,2-5,7-10,12-14,16-18H2,1H3/p+1	null	COC1=C(C=CC(=C1)CCC(=O)C2CCC(CC2O)CC(CCCO)C3CC4CCC(=O)CC4[NH2+]C3)O	0.0	""	COCONUT:(CNP0089861 CNP0105799);SuperNatural:(SN00177093)	3145728	498.32209	837.155	10392_sirius_11134	11134
-3256	1	1	1	1	0.32441508144810033	-221.86777376670432	0.9999999999999999	148.76986099505572	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.35884	924.4875	11617_sirius_12465	12465
-3257	1	1	1	1	0.3244106925073986	-237.93015424475263	0.9999999999999999	129.88344390994456	C22H35NO2	[M + H]+	NRRVZLFVFLROGI	InChI=1S/C22H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-22(25)18-19(2)24/h14-17H,3-13,18H2,1-2H3,(H,23,25)	N-(4-dodecylphenyl)-3-oxobutanamide	CCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)CC(=O)C	7.69999981	3019619	NORMAN:(NS00038392);PubChem class - safety and toxic;PubChem:(3019619)	67371010	346.27433	636.9849999999999	7222_sirius_7653	7653
-3258	1	1	1	1	0.3244098097173705	-192.1275642320386	0.9999999999999999	32.52475413060007	C18H19N3O3	[M + H]+	YWVMXSCHEOVSPQ	InChI=1S/C18H19N3O3/c1-11-15(5-7-19-11)18(24)21(12(2)22)8-6-13-10-20-17-4-3-14(23)9-16(13)17/h3-5,7,9-10,19-20,23H,6,8H2,1-2H3	null	CC1=C(C=CN1)C(=O)N(CCC2=CNC3=C2C=C(C=C3)O)C(=O)C	2.0999999	10592135	COCONUT:(CNP0238960);MeSH:(10592135);Natural Products:(UNPD181052);PubChem:(10592135);PubMed	2129990	326.15069	99.94796875	560_sirius_572	572
-3259	1	1	1	1	0.3244015096638286	-321.638953341662	0.9999999999999999	45.054489806555566	C18H26N2O5	[M + H]+	OIFMSEITKXMPJM	InChI=1S/C18H26N2O5/c1-24-15-10-13-7-9-20(12-14(13)11-16(15)25-2)18(23)19-8-5-3-4-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)	6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]hexanoic acid	COC1=C(C=C2CN(CCC2=C1)C(=O)NCCCCCC(=O)O)OC	1.60000002	16408606	COCONUT:(CNP0027279 CNP0246602);PubChem:(16408606);SuperNatural:(SN00078330);ZINC bio:(ZINC08764419)	3153922	351.19177	207.58437500000002	909_sirius_935	935
-3260	1	1	1	1	0.3243997137042736	-275.8646070798465	0.9999999999999999	139.3227252230949	C20H25NO4	[M + H]+	AQOHUVRYNRBZPV	InChI=1S/C20H25NO4/c1-14(2)12-21-20(22)7-5-3-4-6-16-9-8-15-10-18-19(24-13-23-18)11-17(15)25-16/h3-5,7,10-11,14,16H,6,8-9,12-13H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCC1CCC2=CC3=C(C=C2O1)OCO3	4.19999981	10593482	COCONUT:(CNP0103389);Natural Products:(UNPD86650);PubChem:(10593482);SuperNatural:(SN00312256);PubMed	3178562	344.18633	594.7137516784668	6312_sirius_6656	6656
-3261	1	1	1	1	0.3243532374965609	-24.94670012921636	0.9999999999999999	124.02480886200493	C24H43NO	[M + H]+	WBBCNGSATYECFE	InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h14-15,18-21,23H,4-13,16-17,22H2,1-3H3,(H,25,26)	null	CCCCCCCCCCCC=CCCC=CC=CC(=O)NCC(C)C	8.89999962	85916327;129753325;131751008	COCONUT:(CNP0257607);HMDB:(30385);Natural Products:(UNPD81228);PubChem:(85916327 129753325 131751008);SuperNatural:(SN00285770);PubChem class - bio and metabolites;PubMed	19955786	362.34197	999.125	12739_sirius_13737	13737
-3262	1	1	1	1	0.32434213079739554	-245.88555382968272	0.9999999999999999	43.41392779819434	C19H32N2O	[M + H]+	JACKOKCYNNWQNU	InChI=1S/C19H32N2O/c1-14(2)17-10-20-12-18(15(3)4,16(17)22)13-21(11-17)19(20)8-6-5-7-9-19/h14-15H,5-13H2,1-4H3	null	CC(C)C12CN3CC(C1=O)(CN(C2)C34CCCCC4)C(C)C	3.4000001	905044;3390075;7079184	COCONUT:(CNP0369622);PubChem:(905044 3390075 7079184);SuperNatural:(SN00093505);ZINC bio:(ZINC19323181)	3153922	305.25951	358.65468921661375	2863_sirius_2948	2948
-3263	1	1	1	1	0.32433151315633324	-414.7321840919452	0.9999999999999999	123.20786146140358	C29H39NO3	[M + H]+	QUZNSWBEDCHESP	InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)	null	CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	6.0999999	49794660;71580078;75295583;102169033;102193441;102257461;122396877;126456011;132559494;132837454;133562689;137699630	COCONUT:(CNP0117228);MeSH:(75295583 102257461 122396877 126456011 132559494 133562689 137699630);Natural Products:(UNPD228828);PubChem:(49794660 71580078 75295583 102169033 102193441 102257461 122396877 126456011 132559494 132837454 133562689 137699630);PubMed	2129990	450.30097	958.22546875	12141_sirius_13043	13043
-3264	1	1	1	1	0.32432737925558963	-266.1490796966987	0.9999999999999999	21.107744588027643	C33H46O7	[M + Na]+	QYWYPTRFMCEXQU	InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3	(4'',5''-diacetyloxy-1,1,4a,7,7'',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2''-3H-1-benzofuran]-2-yl) acetate	CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C	7.30000019	362629;494558;10460325	COCONUT:(CNP0111523);KNApSAcK:(48547);Natural Products:(UNPD42507);PubChem:(362629 494558 10460325);SuperNatural:(SN00292977)	3178514	577.31424	888.655	11069_sirius_11854	11854
-3265	1	1	1	1	0.32431657208132836	-202.79620575052684	0.9999999999999999	66.70374731552911	C16H21NO4	[M + H]+	LIBIEDGOSAXTQJ	InChI=1S/C16H21NO4/c1-20-14-7-5-13(6-8-14)15(18)3-2-4-16(19)17-9-11-21-12-10-17/h5-8H,2-4,9-12H2,1H3	N-Morpholinyl-gamma-(4-methoxybenzoyl)butyramide	COC1=CC=C(C=C1)C(=O)CCCC(=O)N2CCOCC2	0.899999976	3043689	PubChem:(3043689);PubChem class - safety and toxic	67108866	292.15512	563.775625	5715_sirius_5996	5996
-3266	1	1	1	1	0.32410054681633593	-36.53963912448331	0.9999999999999999	72.50608022595408	C23H39NO	[M + H]+	HFWMTBWJCPVZTO	InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3	null	CCCCCC=CCCCCCCC=CC=CC(=O)N1CCCCC1	7.5	23570693;46244553;74063590;131751247	COCONUT:(CNP0322137);HMDB:(32034);Natural Products:(UNPD74455);PubChem:(23570693 46244553 74063590 131751247);SuperNatural:(SN00250550);PubChem class - bio and metabolites	19955722	346.31043	968.2352197265625	12308_sirius_13230	13230
-3267	1	1	3	3	0.324013230989285	-153.40153278266564	0.9999999999999999	145.27113999859338	C10H18N2O8	[M - H4O2 + H]+	RDVZONQWDDILKB	InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)	N-Glycosyl-L-asparagine	C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O	-5.69999981	440002;5199635;5254760;18664940;124351426;132274809	COCONUT:(CNP0315667);KEGG:(C03411);PubChem:(440002 5199635 5254760 18664940 124351426 132274809);SuperNatural:(SN00213184);CHEBI:(7292)	3146018	259.09283	60.25125	139_sirius_147	147
-3268	1	1	1	1	0.3238390299520742	-51.9315714542027	0.9999999999999999	37.86420259300222	C16H10O6	[M + H]+	BNFXYMBRFDJYCH	InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2	Ambap40624-03-1	C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O	2.79999995	15301053;50909808	SuperNatural:(SN00281742);additional;Plantcyc:(CPD-13105);PubMed;COCONUT:(CNP0161036);KNApSAcK:(9455);Natural Products:(UNPD39099);PubChem:(15301053 50909808);CHEBI:(61312 61339);KEGG:(C19727);Training Set;Biocyc:(CPD-13105)	3852658	299.05525	553.3259375	5546_sirius_5814	5814
-3269	1	1	1	1	0.3238384365423444	-127.0205691373513	0.9999999999999999	91.94107193808786	C27H28O14	[M + Na]+	KXALSSRTJSXPSV	InChI=1S/C27H28O14/c1-37-14-8-15(40-27-22(34)19(31)21(33)25(41-27)26(35)36)16-11(28)7-13(10-5-3-2-4-6-10)39-23(16)17(14)24-20(32)18(30)12(29)9-38-24/h2-8,12,18-22,24-25,27,29-34H,9H2,1H3,(H,35,36)	null	COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)C5C(C(C(CO5)O)O)O	-1.20000005	131833623	HMDB:(127259);PubChem:(131833623);PubChem class - bio and metabolites	16777226	599.13805	333.50187500000004	2534_sirius_2611	2611
-3270	1	1	1	4	0.32379200391483554	-300.87986169504927	0.6487437185929648	84.44449141731349	C25H37NO6	[M + H]+	VRCZWFZJASYQEK	InChI=1S/C25H37NO6/c1-17(27)16-26-12-11-19-5-4-6-21(13-20-8-10-23(30)25(14-20)31-3)24(32-18(2)28)15-22(29)9-7-19/h8,10,14,17,19,21-22,24,26-27,29-30H,6-7,9,11-13,15-16H2,1-3H3	null	CC(CNCCC1CCC(CC(C(CC#C1)CC2=CC(=C(C=C2)O)OC)OC(=O)C)O)O	3.67156291	""	COCONUT:(CNP0129511 CNP0421286)	2097152	448.26973	673.2925	7948_sirius_8448	8448
-3271	1	1	1	1	0.3237483239251893	-62.68715859286635	0.9999999999999999	197.11042371158692	C13H16O5	[M + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	253.10728	710.062421875	8693_sirius_9271	9271
-3272	1	1	1	1	0.32355281420174137	-149.007326918521	0.9999999999999999	59.99710663867188	C26H18O10	[M + H]+	KARKJFNDLKJJBN	InChI=1S/C26H18O10/c1-34-13-5-2-11(3-6-13)24-14(9-19(30)31)20-18(35-24)10-17(29)21-22(32)23(33)25(36-26(20)21)12-4-7-15(27)16(28)8-12/h2-8,10,27-29,33H,9H2,1H3,(H,30,31)	null	COC1=CC=C(C=C1)C2=C(C3=C(O2)C=C(C4=C3OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)CC(=O)O	4.0	127253625	PubChem:(127253625);COCONUT:(CNP0138709)	2097154	491.09753	438.33000000000004	3715_sirius_3835	3835
-3273	1	1	1	2	0.32353863156496826	-35.02028703603097	0.9241206030150755	33.80545429185013	C26H54O8	[M + H3N + H]+	DWHIUNMOTRUVPG	InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3	Laureth-7	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	4.00969934	76459	NORMAN:(NS00013820);PubChem:(76459);PubChem class - bio and metabolites;MeSH:(76459);PubChem class - safety and toxic;PubMed;KEGG Mine	8674082886	512.41626	875.15265625	10885_sirius_11657	11657
-3274	1	1	1	1	0.32353809566952424	-190.86861970047647	0.9999999999999999	119.78450064805683	C27H24O6	[M + H]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	445.16486	590.0777014160155	6254_sirius_6594	6594
-3275	1	1	1	1	0.32351913257360726	-317.6488425245958	0.9999999999999999	52.9152064154549	C31H36N2O10	[M + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	597.24529	565.86	5740_sirius_6025	6025
-3276	1	1	1	1	0.3234955621058808	-149.5841163120411	0.9999999999999999	139.17263834184882	C20H23NO4	[M + H]+	AIMIUKXZGWNRJP	InChI=1S/C20H23NO4/c1-23-17-6-4-14(11-19(17)24-2)7-9-21-20(22)13-15-3-5-16-8-10-25-18(16)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22)	null	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC3=C(CCO3)C=C2)OC	3.0	71755346	COCONUT:(CNP0294978);PubChem:(71755346);SuperNatural:(SN00116277)	3145730	342.17029	613.3975	6682_sirius_7056	7056
-3277	1	1	1	1	0.3234906239957023	-116.66848499699654	0.9999999999999999	133.43997219263048	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.16021	649.3794647652057	7473_sirius_7924	7924
-3278	1	1	1	1	0.3234271397774337	-404.34339315652215	0.9999999999999999	48.8864758615636	C24H35NO4	[M + H]+	GGAGAVWBROLYIO	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)	Gymnastatin H	CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	5.76499939	11258135;16091098;72772561	COCONUT:(CNP0167965);KNApSAcK:(39308);Natural Products:(UNPD153161);PubChem:(11258135 16091098 72772561);SuperNatural:(SN00279308);MeSH:(16091098);PubMed	3178582	402.26461	723.1225	8963_sirius_9572	9572
-3279	1	1	1	2	0.3233224167756418	-105.29694885949719	0.9899497487437187	16.152046616013603	C12H20O8	[M + Na]+	FSZLXNSBZLJIOC	InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2	null	C1C(C=CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)O	-2.70000005	24879104	COCONUT:(CNP0304546);KNApSAcK:(39471);Natural Products:(UNPD8196);PubChem:(24879104);SuperNatural:(SN00345790);PubMed	3178578	315.10597	168.46249999999998	656_sirius_673	673
-3280	1	1	1	1	0.32329180273548797	-17.35581401383065	0.9999999999999999	93.42458725738227	C28H32O14	[M + H]+	AOXGLIJSZLOQNZ	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3	Margaritene	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O	-0.600000024	45360149;44257875;70698254;95224451;95224452;95224453;95224454;124870810;124870811;124870812	HMDB:(37540);SuperNatural:(SN00040634 SN00356302 SN00040636 SN00040635 SN00040633);ZINC bio:(ZINC67911928 ZINC67911931 ZINC67911932 ZINC67911935);additional;COCONUT:(CNP0333342);KNApSAcK:(6280);Natural Products:(UNPD146341);PubChem:(45360149 44257875 70698254 95224451 95224452 95224453 95224454 124870810 124870811 124870812);CHEBI:(70626);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439226	593.18694	342.1007803487778	2651_sirius_2730	2730
-3281	1	1	1	1	0.32325904986766607	-30.488394948933465	0.9999999999999999	174.7554758547837	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29536	969.0575000000001	12305_sirius_13227	13227
-3282	1	1	1	1	0.3232129264500337	-175.75908881508045	0.9999999999999999	102.91488370942147	C23H27NO2	[M + H]+	SALFRFIYEMQASK	InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-10-19-22-20(12-16(4)23(19)26)18-11-9-17(25)13-21(18)24-22/h6,8-9,11-13,24-26H,5,7,10H2,1-4H3	1-(3,7-dimethylocta-2,6-dienyl)-3-methyl-9H-carbazole-2,7-diol	CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=C2C=CC(=C3)O	6.80000019	375147;5467514	COCONUT:(CNP0277034);KNApSAcK:(24702);Natural Products:(UNPD147928);PubChem:(375147 5467514)	2129938	350.21186	882.0487499999999	10981_sirius_11760	11760
-3283	1	1	1	1	0.3231895775492499	-101.30595196554617	0.9999999999999999	33.40853293516937	C34H68N2O2	[M + H]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	537.53602	844.4700094604493	10488_sirius_11231	11231
-3284	1	1	1	1	0.3231761744930726	-134.70251722053533	0.9999999999999999	180.432737603917	C13H23NO	[M + H]+	GTFYIRDGTIUCAE	InChI=1S/C13H23NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2	Cyclododecyl isocyanate	C1CCCCCC(CCCCC1)N=C=O	6.0	4178496	PubChem:(4178496);PubChem class - safety and toxic	67108866	210.18559	670.6524242016301	7869_sirius_8355	8355
-3285	1	1	1	1	0.3231595596910375	-236.16064770996385	0.9999999999999999	35.74079063732498	C22H22N2O4	[M + H]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	379.16572	533.5990616214262	5143_sirius_5367	5367
-3286	1	1	1	1	0.32310408206708013	-203.84394806695775	0.9999999999999999	144.55895016332204	C17H23NO2	[M + H]+	YWSBLRVYERODQE	InChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3	1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane	COC1=CC=CC=C1OCC#CCN2CCCCCC2	3.20000005	2215929;2215930	PubChem:(2215929 2215930);CHEBI:(104194)	34	274.1804	565.78	5741_sirius_6026	6026
-3287	1	9	1	9	0.32305750297082075	-784.1784751179416	0.01507537688442211	28.28431187560391	C27H29N5O8S	[M + H]+	DENAINJVSPVEOB	InChI=1S/C27H29N5O8S/c1-15(33)29-22-24(39-18(4)36)23(38-17(3)35)21(14-37-16(2)34)40-26(22)41-27-31-30-25(19-10-12-28-13-11-19)32(27)20-8-6-5-7-9-20/h5-13,21-24,26H,14H2,1-4H3,(H,29,33)	4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-1-thio-beta-D-glucopyranoside	CC(=O)NC1C(C(C(OC1SC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)COC(=O)C)OC(=O)C)OC(=O)C	1.60000002	16409375;71949839	COCONUT:(CNP0393740);PubChem:(16409375 71949839);SuperNatural:(SN00111598);ZINC bio:(ZINC70712143)	3153922	584.18064	236.97781250000003	1197_sirius_1228	1228
-3288	1	1	1	1	0.3230452587544128	-178.93632300189432	0.9999999999999999	109.95437935755858	C21H32O11	[M + H3N + H]+	WFKZMPVDVFKTHH	InChI=1S/C21H32O11/c1-4-6-7-29-15(23)8-12-11(5-2)20(30-10-13(12)19(27)28-3)32-21-18(26)17(25)16(24)14(9-22)31-21/h5,10,12,14,16-18,20-22,24-26H,4,6-9H2,1-3H3	null	CCCCOC(=O)CC1C(=COC(C1=CC)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC	0.396867216	""	COCONUT:(CNP0201677);Natural Products:(UNPD210460)	2129920	478.22876	396.1343566894531	3291_sirius_3393	3393
-3289	1	1	1	1	0.3229629312944245	-66.06400246279586	0.9999999999999999	160.08242103794663	C21H24O6	[M - H2O + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	355.1547	605.5406250000001	6509_sirius_6865	6865
-3290	1	1	1	1	0.3228499187724669	-89.11962423739752	0.9999999999999999	84.4162231522197	C21H24O6	[M + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	373.16525	448.64979858398436	3880_sirius_4006	4006
-3291	1	1	1	1	0.32277251048926614	-83.63623455615715	0.9999999999999999	168.49896288290768	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26019	402.44500000000005	3354_sirius_3464	3464
-3292	1	1	3	3	0.32275054646763	-61.90394904811481	0.9999999999999999	103.42854724492503	C23H32O4	[M - H2O + H]+	JSPPDMSCDGJJOM	InChI=1S/C23H32O4/c1-14(10-11-23(5)16(3)7-9-20(25)17(23)4)6-8-18-21(26)12-15(2)19(13-24)22(18)27/h6,12-13,16-17,26-27H,7-11H2,1-5H3	Ilicicolin F	CC1CCC(=O)C(C1(C)CCC(=CCC2=C(C=C(C(=C2O)C=O)C)O)C)C	5.80000019	9951388;10451939;56670769;88418889	COCONUT:(CNP0237207);Natural Products:(UNPD73698 UNPD77985 UNPD113875);PubChem:(9951388 10451939 56670769 88418889);SuperNatural:(SN00001648 SN00315247 SN00335606);ZINC bio:(ZINC00600484 ZINC13373371);additional;Training Set;PubMed	3727426	355.22697	750.9471874999999	9394_sirius_10045	10045
-3293	1	1	1	1	0.322736132043078	-113.81896335898774	0.9999999999999999	63.38131532300978	C16H13NO2	[M + H]+	ICMIJSRDISNKOC	InChI=1S/C16H13NO2/c1-19-13-7-8-14-12(9-13)10-15(17-14)16(18)11-5-3-2-4-6-11/h2-10,17H,1H3	Tocris-1643	COC1=CC2=C(C=C1)NC(=C2)C(=O)C3=CC=CC=C3	3.70000005	3921152	PubChem:(3921152);CHEBI:(92475);PubChem class - bio and metabolites;MeSH:(3921152);PubMed;PubChem class - drug	50331750	252.10238	718.2262499999999	8873_sirius_9468	9468
-3294	1	1	1	1	0.3226330005454921	-113.64317522920902	0.9999999999999999	143.53542794136328	C24H28O8	[M + H]+	SDLRHFQILAEGGK	InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC	4.30000019	10003571	COCONUT:(CNP0116138);Natural Products:(UNPD23116);PubChem:(10003571);SuperNatural:(SN00354586);MeSH:(10003571);PubMed	3178566	445.18589	704.3294775390625	8571_sirius_9141	9141
-3295	1	2	1	2	0.3225331812619233	-706.3103349584311	0.7542713567839195	32.57159419688077	C46H65N3O3	[M + H]+	HDDNNWCXBCBTMU	InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3	null	CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C	8.25424099	""	COCONUT:(CNP0420854)	2097152	708.51195	917.717014923459	11460_sirius_12290	12290
-3296	1	1	2	2	0.32241328090093624	-51.66063708675973	0.9999999999999999	104.30922303421296	C25H40O12	[M - H2O + H]+	WFPIBPNFVGJKFH	InChI=1S/C25H40O12/c1-11-7-13(28)8-25(3,4)14(11)6-5-12(2)34-24-22(20(32)18(30)16(10-27)36-24)37-23-21(33)19(31)17(29)15(9-26)35-23/h5-7,12,14-24,26-27,29-33H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C	-1.13218796	""	COCONUT:(CNP0129287);Natural Products:(UNPD228879 UNPD209908)	2129920	515.24951	389.6327579210233	3215_sirius_3311	3311
-3297	1	1	1	1	0.32233724294121835	-10.40219167721356	0.9999999999999999	46.47869217423564	C16H18O8	[M + Na]+	BMRSEYFENKXDIS	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)	2-Coumaroylquinic acid	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O	-0.100000001	164893;6441280;6453496;9945785;14158101;14158103;11078262;40466964;57351087;53420248;68103162;71548622;71446712;92135690;90473953;90478782;89953073;123871830;134721534	HMDB:(29681);SuperNatural:(SN00323851 SN00381682 SN00038372 SN00256959 SN00246145 SN00261904 SN00376193 SN00003488 SN00246760 SN00400110 SN00227124);ZINC bio:(ZINC03804525 ZINC34042772);additional;MeSH:(6441280 9945785 57351087);Plantcyc:(4-COUMAROYLQUINATE);PubMed;COCONUT:(CNP0068484 CNP0215883);KNApSAcK:(29511);Natural Products:(UNPD148739 UNPD228796 UNPD13533 UNPD38744 UNPD209819 UNPD199457 UNPD124451 UNPD224132 UNPD80026 UNPD22006 UNPD199316 UNPD42448 UNPD132975 UNPD199456 UNPD222003 UNPD101888 UNPD226239 UNPD214036 UNPD149488 UNPD207552);PubChem:(164893 6441280 6453496 9945785 14158101 14158103 11078262 40466964 57351087 53420248 68103162 71548622 71446712 92135690 90473953 90478782 89953073 123871830 134721534);CHEBI:(75499 15937 75500 57575);PubChem class - bio and metabolites;KEGG:(C12208);Training Set;Biocyc:(4-COUMAROYLQUINATE)	20638078	361.08981	256.3425	1397_sirius_1431	1431
-3298	1	1	1	1	0.3223008958635623	-343.4138458075862	0.0	42.216799704424474	C29H33NO7	[M + H]+	SYSQDCXRTHUHHF	InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3	2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate	CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C(=C3)OC)O)OC)C(=O)OCCOC4=CC=CC=C4	4.5	2873406;40446458;40446459	PubChem:(2873406 40446458 40446459);COCONUT:(CNP0009022)	2097154	508.23342	597.0578015136718	6336_sirius_6680	6680
-3299	1	1	1	1	0.32225366223511936	-179.8435424714457	0.9999999999999999	33.12813977270826	C22H22N2O3	[M + H]+	KUUVJVCDGHFMMI	InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3	N,N-dibenzyl-2-ethoxy-4-nitroaniline	CCOC1=C(C=CC(=C1)[N+](=O)[O-])N(CC2=CC=CC=C2)CC3=CC=CC=C3	5.19999981	3021031	NORMAN:(NS00039090);PubChem class - safety and toxic;PubChem:(3021031)	67371010	363.17065	627.13962890625	7000_sirius_7405	7405
-3300	1	1	1	8	0.3220920730963026	-394.74295470460095	0.6457286432160805	39.91800757471531	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.2816	493.31621093750005	4448_sirius_4615	4615
-3301	1	1	1	1	0.321944079168346	-8.354832089182006	0.9999999999999999	29.91705802274875	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.58525	968.8772461700439	12337_sirius_13261	13261
-3302	1	1	1	1	0.32190665896252546	-22.376874509773877	0.9999999999999999	272.0899557605062	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11754	635.3310751342774	7186_sirius_7609	7609
-3303	1	1	1	1	0.321830660989584	-210.9643065774297	0.9999999999999999	100.26708705699214	C24H32N2O3	[M + H]+	NAIKWDKHBULLDP	InChI=1S/C24H32N2O3/c1-17(2)19-7-9-21(10-8-19)23(27)25-15-5-6-16-26-24(28)29-22-13-11-20(12-14-22)18(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,25,27)(H,26,28)	null	CC(C)C1=CC=C(C=C1)C(=O)NCCCCNC(=O)OC2=CC=C(C=C2)C(C)C	5.66780424	""	COCONUT:(CNP0105422);SuperNatural:(SN00140767)	3145728	397.24952	491.39921874999993	4415_sirius_4580	4580
-3304	1	2	3	3	0.32178058863028713	-5.281892887568585	0.9999999999999999	131.07396835996485	C11H12O5	[M - H2O + H]+	PCMORTLOPMLEFB	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	Sinapate	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	1.5	10743;1549091;637775;11356559;16109943;54710960;54725814;54733734;90861324;129711653	HMDB:(32616 34069 127488);PubChem class - food;SuperNatural:(SN00273941 SN00306221 SN00157687 SN00001142);ZINC bio:(ZINC00153654 ZINC06004394);additional;MeSH:(10743 637775 1549091);Plantcyc:(SINAPATE);PubMed;NORMAN:(NS00015085);COCONUT:(CNP0063218 CNP0195904);KNApSAcK:(34327);Natural Products:(UNPD178775 UNPD222558 UNPD142592);PubChem:(10743 1549091 637775 11356559 16109943 54710960 54725814 54733734 90861324 129711653);CHEBI:(77131 30023 15714 76350);PubChem class - bio and metabolites;KEGG:(C00482);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPATE)	222226814	207.06562	798.2834375	9934_sirius_10639	10639
-3305	1	1	1	1	0.32177680660792285	-259.2303067507893	0.9999999999999999	65.26731291215194	C18H23NO5	[M + H]+	JIFCUHLDAWXNNS	InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	2.0999999	6445050	PubChem:(6445050);PubChem class - safety and toxic	67108866	334.16555	507.6665646362305	4635_sirius_4822	4822
-3306	1	1	1	1	0.3217307755751079	-256.1310775479802	0.9999999999999999	98.89172288401005	C22H32O9	[M + H]+	OJBCMLLFVXXDGS	InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3	3''-Hydroxy HT-2 toxin	CC1=CC2C(CC1OC(=O)CC(C)(C)O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	-1.0	3034804;10433370;44559327;50909131;50986318;75069422;102223911	COCONUT:(CNP0190581);HMDB:(36162);Natural Products:(UNPD89822);PubChem:(3034804 10433370 44559327 50909131 50986318 75069422 102223911);SuperNatural:(SN00394704);PubChem class - bio and metabolites;MeSH:(3034804 44559327 50986318 75069422);PubChem class - safety and toxic;PubMed;KEGG Mine	8676999246	441.21244	358.705	2860_sirius_2944	2944
-3307	1	1	2	2	0.32170675654816466	-94.43486186455574	0.9999999999999999	72.57817680793909	C8H15NO6	[M - H2O + H]+	COOPVYPQMRXUHU	InChI=1S/C8H15NO6/c1-4(12)9-7(5(13)2-10)8(15)6(14)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)	N-Acetylkanosamine	CC(=O)NC(C(C=O)O)C(C(CO)O)O	-3.4000001	120753;22719442;57346218;129646451;129878030	PubChem:(120753 22719442 57346218 129646451 129878030);PubChem class - safety and toxic	67108866	204.08708	202.87744140625	878_sirius_903	903
-3308	1	1	1	1	0.3216095785675012	-235.2877049966794	0.9999999999999999	35.320710590102514	C16H24N2O4	[M + H]+	SYHZJGKGBLQNDG	InChI=1S/C16H24N2O4/c1-11(2)10-14(15(19)20)18-16(21)17-9-8-12-4-6-13(22-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)(H2,17,18,21)	N-{[2-(4-methoxyphenyl)ethyl]carbamoyl}-L-leucine	CC(C)CC(C(=O)O)NC(=O)NCCC1=CC=C(C=C1)OC	2.5999999	1761439;1761440;3724243	COCONUT:(CNP0022921 CNP0189424);PubChem:(1761439 1761440 3724243);SuperNatural:(SN00055598);ZINC bio:(ZINC02106421)	3153922	309.18152	359.20037109375	2871_sirius_2956	2956
-3309	1	1	1	1	0.3215428140729336	-295.3024439593075	0.9999999999999999	156.18863222852409	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.4219	965.384609375	12266_sirius_13182	13182
-3310	1	1	1	4	0.32152054561569443	-332.20245829098394	0.2507537688442211	55.81592556369321	C22H39NO10	[M + H]+	VNTRFNBSQBFWHZ	InChI=1S/C22H39NO10/c1-12-7-6-8-22(29-5,33-12)17(26)19(27)23-20-16-15(30-11-31-20)18(28-4)21(2,3)14(32-16)9-13(25)10-24/h12-18,20,24-26H,6-11H2,1-5H3,(H,23,27)	null	CC1CCCC(O1)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC	-0.400000006	118718438;118718443	PubChem:(118718438 118718443);COCONUT:(CNP0316951)	2097154	478.26518	480.57625	4267_sirius_4422	4422
-3311	1	1	1	1	0.3214771937199981	-112.43479410982468	0.9999999999999999	38.00869144501208	C21H25NO2	[M + H]+	XKMDPNHRXAATKI	InChI=1S/C21H26NO2/c1-22(2,3)13-12-16-14-19(23-4)21(24-5)20-17-9-7-6-8-15(17)10-11-18(16)20/h6-11,14H,12-13H2,1-5H3/q+1	null	C[N+](C)(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC	4.69999981	44566848	COCONUT:(CNP0026252);Natural Products:(UNPD152450);PubChem:(44566848);SuperNatural:(SN00274526);PubMed	3178562	324.19668	471.275	4163_sirius_4310	4310
-3312	1	1	2	2	0.3214647304426865	-54.2895894814241	0.9999999999999999	191.3350665716836	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.42019	901.5821875	11253_sirius_12056	12056
-3313	1	1	1	1	0.3213856896126609	-280.2783234442364	0.9999999999999999	87.08880358179282	C28H43NO4	[M + H]+	KAPHYEVFEXXXQV	InChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)22-23-29-27(31)25-20-17-18-21-26(25)28(32)33/h9-10,17-18,20-21H,2-8,11-16,19,22-23H2,1H3,(H,29,31)(H,32,33)	2-[[(Z)-3-oxoicos-11-enyl]carbamoyl]benzoic Acid	CCCCCCCCC=CCCCCCCCC(=O)CCNC(=O)C1=CC=CC=C1C(=O)O	7.9000001	3023487;6912168	PubChem:(3023487 6912168);NORMAN:(NS00064362)	262146	458.32705	938.271484375	11851_sirius_12723	12723
-3314	1	1	1	1	0.32137483546351997	-101.15762340325102	0.9999999999999999	48.26165954020281	C24H28O8	[M + Na]+	SDLRHFQILAEGGK	InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC	4.30000019	10003571	COCONUT:(CNP0116138);Natural Products:(UNPD23116);PubChem:(10003571);SuperNatural:(SN00354586);MeSH:(10003571);PubMed	3178566	467.16788	704.3792285156251	8567_sirius_9137	9137
-3315	1	1	1	1	0.3212689901867451	-132.14383005023203	0.9999999999999999	67.7125055542984	C17H20O11	[M + Na]+	SVMPWPWAQOHKHG	InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)	null	COC1=CC(=CC(=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)C=CC(=O)O	-0.100000001	91135424	COCONUT:(CNP0042346 CNP0233092);PubChem:(91135424);SuperNatural:(SN00163396);PubMed;KEGG Mine	8593080386	423.09026	332.30304924011233	2517_sirius_2591	2591
-3316	1	1	1	1	0.3212579220188839	-90.20273632843151	0.9999999999999999	194.01956618641216	C23H28O6	[M + H]+	RTZKSTLPRTWFEV	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3	gomisin N	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	5.0999999	108130;158103;174277;14515706;14515707	SuperNatural:(SN00002191 SN00007461 SN00002190 SN00003104);ZINC bio:(ZINC01531882 ZINC01531911 ZINC02558151 ZINC04214303);additional;MeSH:(108130 158103 174277 14515707);PubMed;COCONUT:(CNP0234923);KNApSAcK:(7216);Natural Products:(UNPD187480 UNPD174842 UNPD114572);PubChem:(108130 158103 174277 14515706 14515707);CHEBI:(5517 132471 4410);KEGG:(C10621 C10555);PubChem class - safety and toxic;Training Set	70836598	401.19658	973.9825	12389_sirius_13319	13319
-3317	1	1	1	1	0.3212195216063885	-276.47932918935385	0.8537688442211054	80.61030411125355	C26H31N3O2	[M + H]+	FEZIEIUVILFKEF	InChI=1S/C26H31N3O2/c1-31-21-7-8-24-22(16-21)23-17-29(14-11-25(23)27-24)26(30)18-28-12-9-20(10-13-28)15-19-5-3-2-4-6-19/h2-8,16,20,27H,9-15,17-18H2,1H3	2-(4-benzylpiperidin-1-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone	COC1=CC2=C(C=C1)NC3=C2CN(CC3)C(=O)CN4CCC(CC4)CC5=CC=CC=C5	4.19999981	1776579;1776580	COCONUT:(CNP0369766);PubChem:(1776579 1776580);ZINC bio:(ZINC02121607)	2105346	418.24978	753.5150000000001	9417_sirius_10069	10069
-3318	1	1	1	1	0.3208309253372786	-54.734249588521024	0.9999999999999999	84.17442738330496	C20H20O4	[M + H]+	DMMQXURQRMNSBM	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3	licarine B	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4	4.5999999	162622;3398496;5814730;5384942;6441061;10860310;58271394;73426829;117917770;123279775;131707305	COCONUT:(CNP0231631);KNApSAcK:(696);Natural Products:(UNPD213922 UNPD107518 UNPD152258 UNPD219734);PubChem:(162622 3398496 5814730 5384942 6441061 10860310 58271394 73426829 117917770 123279775 131707305);SuperNatural:(SN00157513 SN00381673);MeSH:(162622 3398496 5384942 5814730 6441061 10860310 73426829);PubMed	3178582	325.14395	630.2481250000001	7085_sirius_7495	7495
-3319	1	1	1	5	0.32082896781168746	-186.6685177698389	0.607035175879397	52.59366291756759	C28H34O14	[M + H3N + H]+	NLAWPKPYBMEWIR	InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3	Poncirin	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	-0.200000003	84718;442456;4463283;24211958;42607947;45359875;57484706;98072767;98072768;98072769;98072771;124809095;124809096;124809097;124809098;129630341;131706886;137795482	HMDB:(37487);SuperNatural:(SN00306682 SN00168126 SN00322963);additional;MeSH:(84718 442456 4463283 24211958 42607947 129630341 137795482);PubMed;NORMAN:(NS00015844);COCONUT:(CNP0247673);KNApSAcK:(995);Natural Products:(UNPD90074 UNPD13440 UNPD177192);PubChem:(84718 442456 4463283 24211958 42607947 45359875 57484706 98072767 98072768 98072769 98072771 124809095 124809096 124809097 124809098 129630341 131706886 137795482);CHEBI:(66773);PubChem class - bio and metabolites;KEGG:(C09830);Training Set	20758910	612.22985	335.13671875	2557_sirius_2634	2634
-3320	1	1	1	1	0.3208147723353117	-132.8775635368553	0.9829145728643217	35.34822828919718	C25H24O15	[M + H3N + H]+	QCPKSTMYFZPGOX	InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)	Isorhamnetin 3-(6''''-malonylglucoside)	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O	0.400000006	44258022;74977620	COCONUT:(CNP0148082);HMDB:(38820);KNApSAcK:(6006);Natural Products:(UNPD183538 UNPD28571);PubChem:(44258022 74977620);SuperNatural:(SN00253077 SN00379475);PubChem class - bio and metabolites;KEGG Mine	8609890330	582.14645	346.816875	2709_sirius_2789	2789
-3321	1	1	1	1	0.3208014872778898	-136.6139937732134	0.9999999999999999	140.55892627220373	C22H24O5	[M + H]+	LFTCQFWEAXOZBN	InChI=1S/C22H24O5/c1-12-7-14-8-17(23)18(24-3)11-16(14)21(13(12)2)15-9-19(25-4)22(27-6)20(10-15)26-5/h7-11,23H,1-6H3	null	CC1=C(C(=C2C=C(C(=CC2=C1)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	5.02224302	""	COCONUT:(CNP0280611);Natural Products:(UNPD115145);SuperNatural:(SN00304994)	3178496	369.16995	635.1819787216186	7176_sirius_7598	7598
-3322	1	1	1	1	0.3207312380026805	-301.41339115192136	0.9999999999999999	76.52085860130501	C25H38O12	[M + H]+	TYXFVKGQQWDJKA	InChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3	null	CC1C(C(C2C3(C(C=CC(C3C(C4C2(C1C(=O)O4)C)O)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)O	-2.20000005	11283976;51136474;133053450	COCONUT:(CNP0222008);KNApSAcK:(31780);Natural Products:(UNPD82407 UNPD30645);PubChem:(11283976 51136474 133053450);SuperNatural:(SN00040922 SN00040921 SN00040923 SN00040920 SN00231031);ZINC bio:(ZINC67912680 ZINC67912683 ZINC67912684 ZINC67912686);additional;MeSH:(11283976);Training Set;PubMed	3727446	531.24437	338.8253125	2596_sirius_2674	2674
-3323	1	1	1	1	0.3207170190525188	-19.899586851586424	0.9999999999999999	36.87677730743001	C23H43O7P	[M + Na]+	RRBISTZDGPMZFF	InChI=1S/C23H43O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-20-22(24)21-30-31(26,27)29-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3,(H,26,27)	null	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)O	5.4000001	129602183;129602184;132331235	COCONUT:(CNP0086876);Training Set;PubChem:(129602183 129602184 132331235)	2113538	485.26461	869.5145361328125	10831_sirius_11602	11602
-3324	1	5	1	6	0.32064101528632694	-262.5221777392369	0.03919597989949748	40.94632262554951	C18H14N2O4S	[M + Na]+	VTQSQAZDUNGYDE	InChI=1S/C18H14N2O4S/c1-23-12-6-8-13(9-7-12)25(21,22)17-11-10-16(24-17)18-19-14-4-2-3-5-15(14)20-18/h2-11H,1H3,(H,19,20)	2-[5-(4-methoxyphenyl)sulfonylfuran-2-yl]-1H-benzimidazole	COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)C3=NC4=CC=CC=C4N3	3.29999995	3058893	PubChem:(3058893);PubChem class - safety and toxic	67108866	377.05606	548.47	5448_sirius_5703	5703
-3325	1	1	1	1	0.32062051222687904	-138.06199702571172	0.9999999999999999	52.223471655199724	C24H38O6	[M + H]+	XVUCUMWDJSQNSS	InChI=1S/C24H38O6/c1-15(9-10-29-17(3)25)7-8-20-16(2)21(28)11-22-23(5,14-30-18(4)26)12-19(27)13-24(20,22)6/h9,19-22,27-28H,2,7-8,10-14H2,1,3-6H3	[(Z)-5-[(1R,3R,4aR,5S,7R,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate	CC(=CCOC(=O)C)CCC1C(=C)C(CC2C1(CC(CC2(C)COC(=O)C)O)C)O	3.20000005	10717129;21672194	COCONUT:(CNP0171158);Natural Products:(UNPD42860);PubChem:(10717129 21672194);SuperNatural:(SN00269774);PubMed	3178562	423.27503	586.568125	6145_sirius_6477	6477
-3326	1	1	2	2	0.32056220265343677	-126.88344747344601	0.9999999999999999	70.46010195246488	C16H21NO5	[M + H]+	MHFGOMQNFJVNKY	InChI=1S/C16H21NO5/c1-11-10-17(6-7-22-11)15(18)5-4-12-8-13(20-2)16(19)14(9-12)21-3/h4-5,8-9,11,19H,6-7,10H2,1-3H3	Morpholine, 4-(3,5-dimethoxy-4-hydroxycinnamoyl)-2-methyl-	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)O)OC	1.5	6444743	PubChem:(6444743);PubChem class - safety and toxic	67108866	308.14995	301.69624999999996	2072_sirius_2129	2129
-3327	1	1	1	1	0.32054067006302633	-332.63616486658117	0.9999999999999999	89.09991505940998	C35H46O8	[M + H3N + H]+	NSVZLOAZUBQJJP	InChI=1S/C35H46O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h10,12-14,17,20-21,23,27-29,39,41H,11,15-16H2,1-9H3	null	CC=C(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.30000019	71482887	COCONUT:(CNP0127393);Natural Products:(UNPD212533);PubChem:(71482887)	2129922	612.35389	857.5025	10655_sirius_11415	11415
-3328	1	1	1	1	0.32051318329700107	-655.4790097756786	0.9959798994974873	68.48695530631046	C32H43NO13	[M + H]+	YPKBBBBOZPXYRG	InChI=1S/C32H43NO13/c1-2-42-30(40)16-9-15-10-17-19(12-33-29(17)39)20-14-44-26-23(20)22(15)18(11-16)25(27(26)43-8-4-3-6-34)46-31-32(41,5-7-35)28(38)24(37)21(13-36)45-31/h14-17,19,21,24,28,31,34-38,41H,2-13H2,1H3,(H,33,39)	null	CCOC(=O)C1CC2CC3C(CNC3=O)C4=COC5=C4C2=C(C1)C(=C5OCCCCO)OC6C(C(C(C(O6)CO)O)O)(CCO)O	0.826004207	""	COCONUT:(CNP0161899);SuperNatural:(SN00171220)	3145728	650.28135	267.7125	1555_sirius_1595	1595
-3329	1	1	1	1	0.32047972110015577	-337.12222635398007	0.9999999999999999	112.88092909636626	C26H35NO8	[M + H]+	YELKLSIRFNKMFQ	InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3	Veronamine, (-)	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O	2.0	421848;10458254;131877051	COCONUT:(CNP0161846);Natural Products:(UNPD169813);PubChem:(421848 10458254 131877051);SuperNatural:(SN00279225)	3178498	490.24423	667.6853515625	7747_sirius_8216	8216
-3330	1	1	1	1	0.32042274425238576	-7.949341616735942	0.9999999999999999	67.45008675709505	C20H23NO4	[M + H]+	QELDJEKNFOQJOY	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	Luteanin	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC	3.41395164	10143;48704;688162;6921635;6921636	HMDB:(30184);SuperNatural:(SN00000450 SN00342726);ZINC bio:(ZINC00056792 ZINC00056794);additional;MeSH:(10143 48704);PubMed;COCONUT:(CNP0211797 CNP0336753);KNApSAcK:(1872);Natural Products:(UNPD72560 UNPD124316);PubChem:(10143 48704 688162 6921635 6921636);CHEBI:(6000);PubChem class - bio and metabolites;KEGG:(C09549);PubChem class - safety and toxic;Training Set	87613822	342.17057	311.7356921362877	2233_sirius_2291	2291
-3331	1	1	3	3	0.3204148508598801	-91.22448942419334	0.9999999999999999	112.36221126628877	C13H10O5	[M + H]+	DDNOZEZTXURAGX	InChI=1S/C13H10O5/c1-15-12-8-5-7-3-4-11(14)17-9(7)6-10(8)18-13(12)16-2/h3-6H,1-2H3	null	COC1=C(OC2=C1C=C3C=CC(=O)OC3=C2)OC	2.58258629	""	COCONUT:(CNP0227068);Natural Products:(UNPD22480)	2129920	247.0605	285.6278125	1822_sirius_1871	1871
-3332	1	1	3	3	0.32041146895858735	-437.66961195530826	0.9999999999999999	78.87852872252724	C30H41NO4	[M - H2O + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	462.3005	934.25828125	11780_sirius_12640	12640
-3333	1	1	1	1	0.32031996176858496	-108.45855052600322	0.9999999999999999	79.27088675127263	C17H27NO11	[M + H]+	ZOIJFXPQLWSWJR	InChI=1S/C17H27NO11/c1-6(2)7(3-18)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-19)28-16/h7-17,19-25H,1,4-5H2,2H3	null	CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O	-3.12636518	""	COCONUT:(CNP0118720);Natural Products:(UNPD226018)	2129920	422.16661	76.03046875	501_sirius_512	512
-3334	1	1	1	1	0.32027102936514823	-108.92050703265569	0.9999999999999999	137.13180853920164	C14H16O4	[M + H]+	VUQDDBFLZLQVBH	InChI=1S/C14H16O4/c1-8(15)10-7-11(17-4)13-9(12(10)16)5-6-14(2,3)18-13/h5-7,16H,1-4H3	Ethanone, 1-(5-hydroxy-8-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-	CC(=O)C1=CC(=C2C(=C1O)C=CC(O2)(C)C)OC	2.70000005	71393569	COCONUT:(CNP0220739);Natural Products:(UNPD132933);PubChem:(71393569);SuperNatural:(SN00309666)	3178498	249.11228	617.9559375	6786_sirius_7175	7175
-3335	1	1	3	3	0.32024531428306446	-11.126857865565414	0.9999999999999999	88.91196380629538	C23H28O8	[M - H2O + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	415.176	431.719375	3634_sirius_3751	3751
-3336	1	1	1	1	0.32015554716943656	-41.227091896282076	0.9999999999999999	173.77840795340114	C21H24O4	[M + H]+	ITFKWUHXYCXXFF	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3	(+)-Acuminatin	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC	4.69999981	5315037;6441048;6442251;53934174;71763018	COCONUT:(CNP0170051);KNApSAcK:(32698);Natural Products:(UNPD85789 UNPD88511 UNPD95808);PubChem:(5315037 6441048 6442251 53934174 71763018);SuperNatural:(SN00157387 SN00284800 SN00374355);CHEBI:(132649);MeSH:(6441048);PubMed;KEGG Mine	8593113206	341.17514	775.62375	9696_sirius_10374	10374
-3337	1	1	1	4	0.3200417277146649	-10.520696112659143	0.521608040201005	37.471449492577165	C44H80NO8P	[M + H]+	FVXDQWZBHIXIEJ	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1	Dlpc lipid	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	12.5	102535;160855;446961;3034687;6020820;6168933;5288075;5313513;5313521;5313522;6323282;6440944;6509852;24778969;24778975;46936959;46936960	HMDB:(8138);additional;MeSH:(5288075 6440944);Plantcyc:(CPD-2182);PubMed;COCONUT:(CNP0178098);PubChem:(102535 160855 446961 3034687 6020820 6168933 5288075 5313513 5313521 5313522 6323282 6440944 6509852 24778969 24778975 46936959 46936960);CHEBI:(42027);PubChem class - bio and metabolites;YMDB:(1961);Training Set;PubChem class - drug;Biocyc:(CPD-2182)	53168238	782.56951	918.9900011062615	11500_sirius_12333	12333
-3338	1	1	1	1	0.3200252454771298	-30.51092045117718	0.9999999999999999	78.97129147751009	C22H41NO	[M + H]+	QQCGKIZHTJLRNN	InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)	2,4-Octadecadienamide, N-(2-methylpropyl)-, (E,E)-	CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	8.69999981	9974234;56633806;101713141	COCONUT:(CNP0316621);HMDB:(31678);Natural Products:(UNPD42803 UNPD16411);PubChem:(9974234 56633806 101713141);SuperNatural:(SN00225496 SN00252408);PubChem class - bio and metabolites;Training Set;PubMed	19972170	336.32643	1028.9630591250398	13016_sirius_14037	14037
-3339	1	1	1	1	0.3200188711209199	-212.7707498081446	0.9999999999999999	162.0664379586867	C17H21NO2	[M + H]+	IMMWUAGAFWRTBP	InChI=1S/C17H21NO2/c1-20-13-10-8-12(9-11-13)18-17(19)16-14-6-4-2-3-5-7-15(14)16/h2-3,8-11,14-16H,4-7H2,1H3,(H,18,19)	Oprea1_265520	COC1=CC=C(C=C1)NC(=O)C2C3C2CCC=CCC3	3.5999999	667894;667895;667896;2832429;5718213;5390150;5390151;5390152;39116965;98244844	PubChem:(667894 667895 667896 2832429 5718213 5390150 5390151 5390152 39116965 98244844);PubMed;CHEBI:(108322)	98	272.16498	767.8	9588_sirius_10256	10256
-3340	1	1	2	2	0.31998752877088943	-72.87056020047875	0.9999999999999999	170.90853932984973	C21H24O7	[M - H2O + H]+	IUWDYVPWRWCWQD	InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3	(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol	COC1=CC(=CC2=C1OCO2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	11463373	COCONUT:(CNP0206586);Natural Products:(UNPD139282);PubChem:(11463373);SuperNatural:(SN00273112)	3178498	371.14989	776.83515625	9709_sirius_10389	10389
-3341	1	1	1	1	0.3199837422385089	-272.3368910504883	0.9999999999999999	74.72684880372702	C34H36N2O6	[M + H]+	NPUAGQSOGDMMPN	InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3	bismorphine B	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O	3.24964046	10907908;46173321;46173322	COCONUT:(CNP0249335);KNApSAcK:(27193);Natural Products:(UNPD149927);PubChem:(10907908 46173321 46173322);SuperNatural:(SN00298472);MeSH:(10907908 46173321);PubMed;Biocyc:(CPD-12316)	3180630	569.26557	677.7846136474609	8077_sirius_8594	8594
-3342	1	1	1	1	0.3199433147992843	-200.99104429915877	0.9999999999999999	101.97500097590434	C34H40N2O6	[M + H]+	RUHWSOMSOZCJEE	InChI=1S/C34H40N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h8-9,11-14,19-20,25-27,32H,1-7,10,15-18,21-22H2	[(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2CCC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	5.5	11330591;102293745	COCONUT:(CNP0285577);Natural Products:(UNPD170435);PubChem:(11330591 102293745);SuperNatural:(SN00371298)	3178498	573.29656	748.106875	9322_sirius_9965	9965
-3343	1	1	1	1	0.3199268575925176	-73.83645029302485	0.9999999999999999	130.70611062088685	C21H24O5	[M + H]+	RWVKIBNZXPURCC	InChI=1S/C21H24O5/c1-5-6-15-11-19(22-3)21(20(12-15)23-4)26-14(2)9-16-7-8-17-18(10-16)25-13-24-17/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3	null	CC(CC1=CC2=C(C=C1)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC	5.0999999	134137519	COCONUT:(CNP0241931);Natural Products:(UNPD117340);PubChem:(134137519);SuperNatural:(SN00377688);PubMed	3178562	357.16984	447.69453125	3864_sirius_3989	3989
-3344	1	2	1	1	0.31987911766712174	-82.88634386264859	0.9999999999999999	27.491963569935677	C15H16O10	[M + H3N + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	374.10897	206.33249999999998	893_sirius_918	918
-3345	1	1	1	1	0.3198696818635108	-268.25305699226504	0.9934673366834172	38.270658057966806	C29H38N2O6	[M + H]+	SPSPELDTZLNZGY	InChI=1S/C29H38N2O6/c1-7-9-16-37-22-12-11-21(17-19(22)3)27(32)25-26(31(15-14-30(4)5)29(34)28(25)33)20-10-13-23(36-8-2)24(18-20)35-6/h10-13,17-18,26,32H,7-9,14-16H2,1-6H3	4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-dimethylaminoethyl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione	CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC(=C(C=C3)OCC)OC)O)C	4.9000001	3318326;4410747;5791821;6103131;6103132;40909651;40910061;98374942;98374943	PubChem:(3318326 4410747 5791821 6103131 6103132 40909651 40910061 98374942 98374943);PubChem class - safety and toxic	67108866	511.28091	693.9455688476562	8349_sirius_8902	8902
-3346	1	1	1	1	0.3198467704531808	-314.9738127929917	0.9999999999999999	43.876977952806094	C18H26N2O5	[M + H]+	OIFMSEITKXMPJM	InChI=1S/C18H26N2O5/c1-24-15-10-13-7-9-20(12-14(13)11-16(15)25-2)18(23)19-8-5-3-4-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)	6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]hexanoic acid	COC1=C(C=C2CN(CCC2=C1)C(=O)NCCCCCC(=O)O)OC	1.60000002	16408606	COCONUT:(CNP0027279 CNP0246602);PubChem:(16408606);SuperNatural:(SN00078330);ZINC bio:(ZINC08764419)	3153922	351.19177	218.23843749999997	990_sirius_1017	1017
-3347	1	1	1	1	0.31983577696823895	-151.7077812643959	0.9999999999999999	128.7667952134373	C18H23NO3	[M + H]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	302.17586	537.7443237304688	5236_sirius_5467	5467
-3348	1	1	1	1	0.3196798542087247	-129.36986437978734	0.9999999999999999	123.52319327102282	C20H41NO5	[M + H]+	JIMOHLIIDCNPSU	InChI=1S/C20H41NO5/c1-16(21-17(2)23)20(26)15-19(25)13-9-6-8-12-18(24)11-7-4-3-5-10-14-22/h16,18-20,22,24-26H,3-15H2,1-2H3,(H,21,23)	null	CC(C(CC(CCCCCC(CCCCCCCO)O)O)O)NC(=O)C	2.29999995	122206412	PubChem:(122206412);COCONUT:(CNP0355855)	2097154	376.30611	276.47843750000004	1684_sirius_1726	1726
-3349	1	1	1	1	0.31961426887560745	-342.5882592964731	0.9999999999999999	62.183768938424194	C21H27NO10	[M + H]+	HUSXGRGTGWRJQT	InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)	3-methoxyphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	3664627;11091671;16398287;42580307;42580308;42580309;41094365;41094367;41094370;41094373;98375876;124730679;124730680;124730681	COCONUT:(CNP0203803);PubChem:(3664627 11091671 16398287 42580307 42580308 42580309 41094365 41094367 41094370 41094373 98375876 124730679 124730680 124730681);SuperNatural:(SN00081244);ZINC bio:(ZINC08834003)	3153922	454.1714	305.95546875	2159_sirius_2216	2216
-3350	1	1	1	1	0.31959282191129645	-929.7725769059111	0.9904522613065327	52.58534661033465	C38H38N2O12	[M - H2O + H]+	WWQJGGHMJZHFHB	InChI=1S/C38H38N2O12/c1-19-10-29(44)26-11-22-12-31(37(2,3)51-34(22)32(35(26)50-19)40-15-21-8-9-39-27(21)16-40)52-49-18-38(48,36(47)33(46)30(45)17-41)14-20-4-7-28(43)24-6-5-23(42)13-25(20)24/h4-11,13,15-16,30-31,33,36,41,45-48H,12,14,17-18H2,1-3H3,(H-,42,43)/p+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(CC4=C5C=C(C=CC5=C(C=C4)O)O)(C(C(C(CO)O)O)O)O)[N+]6=CC7=NC=CC7=C6	3.23210549	""	COCONUT:(CNP0051849);SuperNatural:(SN00173839)	3145728	697.23958	431.81415802001953	3635_sirius_3752	3752
-3351	1	1	1	1	0.3194370408971044	-254.40847125692548	0.9999999999999999	93.87194108263897	C26H39NO	[M + H]+	BFMJDTYVYKLZHE	InChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h5,15,17,20-24,27H,6-14H2,1-4H3	null	CC1=CCC(N1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	6.11955214	""	COCONUT:(CNP0213329);Natural Products:(UNPD188281);SuperNatural:(SN00366714)	3178496	382.31121	958.4762499999999	12171_sirius_13077	13077
-3352	1	1	2	4	0.31942244609991477	-251.66487815883707	0.9718592964824121	60.9968050530228	C21H27NO12	[M - H2O + H]+	JYPJHCRHWBBCRX	InChI=1S/C21H27NO12/c23-6-11-13(25)15(27)17(29)20(31-11)33-18-16(28)14(26)12(7-24)32-21(18)34-19(30)9-5-22-10-4-2-1-3-8(9)10/h1-5,11-18,20-29H,6-7H2	null	C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O	-2.21867442	""	COCONUT:(CNP0153852);Natural Products:(UNPD10868)	2129920	468.15111	170.2610369873047	663_sirius_680	680
-3353	1	1	1	1	0.3193579276004253	-89.99382608505182	0.9999999999999999	49.94376861014967	C20H21NO4	[M + H]+	YRUKVPTUVBPCOB	InChI=1S/C20H21NO4/c1-21-7-6-12-9-15(22-2)19(23-3)18-16(12)13(21)8-11-4-5-14-20(17(11)18)25-10-24-14/h4-5,9,13H,6-8,10H2,1-3H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C5=C(C=C4)OCO5)OC)OC	3.67426896	""	COCONUT:(CNP0262686);Natural Products:(UNPD37766)	2129920	340.15493	295.580234375	1973_sirius_2025	2025
-3354	1	2	1	5	0.3193538079498357	-746.0484381087618	0.31256281407035175	60.860833640281975	C26H41N5O10	[M + H]+	LLLKOFOBLVPXQZ	InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)	epoxysuccinyl derivative NS134	CC(C)CC(C(=O)NCC(=O)NCC(=O)OC)NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)O	-0.350627452	10257704;102370916	MeSH:(10257704 102370916);PubChem:(10257704 102370916);PubMed;PubChem class - bio and metabolites	16777286	584.29267	474.62	4202_sirius_4351	4351
-3355	1	1	1	1	0.31928546313512923	-196.88181582444776	0.9999999999999999	38.00743856192783	C17H23NO5	[M + H]+	OTBKATNIYSZVJP	InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3	1-[3-(3,4,5-Trimethoxyphenyl)propionyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCCC2=O	1.70000005	53440296	COCONUT:(CNP0386980);PubChem:(53440296);SuperNatural:(SN00143557);PubMed	3145794	322.16559	417.9487210655212	3507_sirius_3622	3622
-3356	1	1	2	2	0.31914391288861627	-29.90631251407597	0.9994974874371858	58.614719881863635	C22H24O7	[M + H3N + H]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	418.18658	607.989140625	6576_sirius_6944	6944
-3357	1	1	1	1	0.3191106809779144	-128.84779450081868	0.9999999999999999	116.01194587741257	C15H23NO	[M + H]+	BIOSACPTBMYVEM	InChI=1S/C15H23NO/c1-3-5-15(13-8-9-16(2)11-13)12-6-4-7-14(17)10-12/h4,6-7,10,13,15,17H,3,5,8-9,11H2,1-2H3	3-(1-(1-Methyl-3-pyrrolidinyl)butyl)phenol	CCCC(C1CCN(C1)C)C2=CC(=CC=C2)O	3.70000005	3057211;129362121;129362122;129362123;129362124	PubChem:(3057211 129362121 129362122 129362123 129362124);PubChem class - safety and toxic	67108866	234.18551	709.6146875	8657_sirius_9231	9231
-3358	1	2	1	6	0.31910052788828713	-300.1473750160179	0.06683417085427136	53.756866906334984	C39H45NO11	[M + H]+	QFVVHXVVJYGDMQ	InChI=1S/C39H45NO11/c1-22-16-17-38(7,8)35(50-37(46)29-15-12-18-40-21-29)30(47-25(4)41)19-23(2)32(48-26(5)42)31-33(49-36(45)28-13-10-9-11-14-28)24(3)20-39(31,34(22)44)51-27(6)43/h9-18,21-22,24,30-33,35H,2,19-20H2,1,3-8H3	null	CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C	5.11510563	""	COCONUT:(CNP0312176);Natural Products:(UNPD70412);SuperNatural:(SN00279439)	3178496	704.30713	588.4449999999999	6213_sirius_6549	6549
-3359	1	1	1	1	0.3190320406443575	-232.08414040768506	0.9999999999999999	57.724377481286524	C17H19NO4	[M + Na]+	XDOZFXQPRPKZLY	InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3	Hydromorphone N-oxide	C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4)[O-]	1.29999995	9817836;21128865;59808643;71748790;71748791;76964275;87585090;131698385;131707531;136452192	PubChem:(9817836 21128865 59808643 71748790 71748791 76964275 87585090 131698385 131707531 136452192);PubChem class - safety and toxic	67108866	324.12136	580.54125	6052_sirius_6378	6378
-3360	1	1	1	1	0.31882482785314237	-88.10507878303216	0.9999999999999999	40.93942122891478	C15H16O10	[M + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	357.08184	214.11294921875	960_sirius_987	987
-3361	1	1	1	1	0.31869491579672576	-98.68878426542261	0.9999999999999999	131.52127018322946	C14H16O4	[M + H]+	VUQDDBFLZLQVBH	InChI=1S/C14H16O4/c1-8(15)10-7-11(17-4)13-9(12(10)16)5-6-14(2,3)18-13/h5-7,16H,1-4H3	Ethanone, 1-(5-hydroxy-8-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-	CC(=O)C1=CC(=C2C(=C1O)C=CC(O2)(C)C)OC	2.70000005	71393569	COCONUT:(CNP0220739);Natural Products:(UNPD132933);PubChem:(71393569);SuperNatural:(SN00309666)	3178498	249.11222	551.01	5477_sirius_5733	5733
-3362	1	1	1	1	0.3186009402893112	-219.73061843903815	0.9989949748743717	19.00936982447181	C34H66N2O2	[M + H]+	YWBKZXIRMRFEJL	InChI=1S/C34H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3,(H,35,37)(H,36,38)	Amides, C16-18 and C18-unsatd, N,N''-ethylenebis-	CCCCCCCCCCCCCCCC(=O)NC=CNC(=O)CCCCCCCCCCCCCCC	13.5	3034912	PubChem:(3034912);PubChem class - safety and toxic	67108866	535.5202	915.3977734375001	11444_sirius_12270	12270
-3363	1	1	1	2	0.3185112860784384	-526.1037856141202	0.885427135678392	32.875041223306695	C26H25NO8	[M + H]+	SJYUPNPAPQSYOT	InChI=1S/C26H25NO8/c1-30-19-11-10-15(12-20(19)31-2)26-27(25(29)17-8-6-7-9-18(17)35-26)24(28)16-13-21(32-3)23(34-5)22(14-16)33-4/h6-14,26H,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-2H-1,3-benzoxazin-4-one	COC1=C(C=C(C=C1)C2N(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)OC)OC)OC)OC	4.0	13524884	PubChem:(13524884);PubChem class - safety and toxic	67108866	480.16569	576.0369531250001	5942_sirius_6246	6246
-3364	1	1	2	2	0.318453814445222	-57.17349687003409	0.9999999999999999	148.54254836033462	C21H26O6	[M - H2O + H]+	RSAHICAPUYTWHW	InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3	Hexahydrocurcumin	COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O	2.70000005	5318039;13347318;25763830;139026099	COCONUT:(CNP0361057);KNApSAcK:(35640);Natural Products:(UNPD7924 UNPD191376);PubChem:(5318039 13347318 25763830 139026099);SuperNatural:(SN00020054 SN00020053);CHEBI:(81358);ZINC bio:(ZINC13377888 ZINC13377889);EcoCyc Mine;KEGG:(C17826);PubMed	17183056242	357.16974	672.915	7938_sirius_8438	8438
-3365	1	3	1	4	0.3183570809317564	-227.7851042499899	0.03668341708542714	72.50852070867244	C23H23N3O4	[M + K]+	SEGULCBBMDILKL	InChI=1S/C23H23N3O4/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27)	N-(3-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide	COC1=CC=CC(=C1)NC(=O)CN2C3=CC=CC=C3C(=CC2=O)C(=O)N4CCCC4	2.0999999	17251111	PubChem:(17251111);COCONUT:(CNP0010127)	2097154	444.1319	749.9446875000001	9379_sirius_10030	10030
-3366	1	3	1	2	0.3179800866027625	-710.5062331364798	0.7	28.391992029759834	C46H65N3O3	[M + H]+	HDDNNWCXBCBTMU	InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3	null	CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C	8.25424099	""	COCONUT:(CNP0420854)	2097152	708.51216	910.3099542236328	11383_sirius_12202	12202
-3367	1	1	2	2	0.31796763596874333	-44.175851055006994	0.9999999999999999	126.32644385302217	C25H40O13	[M - H2O + H]+	IVORNVLYHQXABJ	InChI=1S/C25H40O13/c1-11-7-13(28)8-24(3,4)25(11,34)6-5-12(2)35-23-21(19(32)17(30)15(10-27)37-23)38-22-20(33)18(31)16(29)14(9-26)36-22/h5-7,12,14-23,26-27,29-34H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C	-2.5999999	125416266;125416267;125416268;125416269;129008966	COCONUT:(CNP0086906);Training Set;PubChem:(125416266 125416267 125416268 125416269 129008966)	2113538	531.24416	318.642044089759	2328_sirius_2396	2396
-3368	1	1	1	1	0.3179655744978408	-243.77927045537686	0.9999999999999999	20.544741401985288	C23H29NO2	[M + Na]+	DTUPYPVUSZZFPO	InChI=1S/C23H29NO2/c25-23(26)17-7-5-3-1-2-4-6-12-18-24-21-15-10-8-13-19(21)20-14-9-11-16-22(20)24/h8-11,13-16H,1-7,12,17-18H2,(H,25,26)	9H-Carbazole-9-undecanoicacid	C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCCCCCCCCC(=O)O	6.5	3080930	MeSH:(3080930);PubChem:(3080930);PubMed	70	374.20949	820.1003141462802	10188_sirius_10916	10916
-3369	1	1	1	1	0.31783412913951997	-240.06052880429039	0.9999999999999999	26.81907802984739	C25H35NO3	[M + Na]+	SIEIQEWGRMFIQO	InChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21-24(28)22(19-23(27)25(21)29)26-18-17-20-14-11-10-12-15-20/h10-12,14-15,19,26,28H,2-9,13,16-18H2,1H3	null	CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)NCCC2=CC=CC=C2)O	7.0999999	98105579	PubChem:(98105579);COCONUT:(CNP0346039)	2097154	420.25127	900.6028152083984	11239_sirius_12039	12039
-3370	1	1	1	1	0.31771785570527195	-246.11611365622377	0.9999999999999999	65.94414220385801	C28H30N2O4	[M + H]+	AKRAYSGCOJUJFQ	InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3	N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC	5.0	38371	PubChem:(38371);PubChem class - safety and toxic	67108866	459.22842	604.1568286132813	6484_sirius_6840	6840
-3371	1	1	1	1	0.3176152289706251	-108.15965118697596	0.9909547738693467	13.16978723853869	C13H14O4	[M + K]+	DCNLNHPQCXZOHD	InChI=1S/C13H14O4/c14-11(7-9-13(16)17)6-8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)	4,7-dioxo-7-phenylheptanoic acid	C1=CC=C(C=C1)C(=O)CCC(=O)CCC(=O)O	1.50086606	80634;36689927	NORMAN:(NS00035421);PubChem class - safety and toxic;PubChem:(80634 36689927);PubMed	67371074	273.05277	604.2841333007813	6478_sirius_6834	6834
-3372	1	1	1	1	0.31742468374555705	-258.93449614237284	0.9999999999999999	115.74499893293036	C20H23NO5	[M + H]+	GWOYTLYMCAAZGT	InChI=1S/C20H23NO5/c22-18(21-10-9-20(24)8-2-1-3-15(20)12-21)13-25-16-6-4-14-5-7-19(23)26-17(14)11-16/h4-7,11,15,24H,1-3,8-10,12-13H2	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]chromen-2-one	C1CCC2(CCN(CC2C1)C(=O)COC3=CC4=C(C=C3)C=CC(=O)O4)O	2.4000001	1766787;3749064;7001958;6571316;11875797	COCONUT:(CNP0274710);PubChem:(1766787 3749064 7001958 6571316 11875797);SuperNatural:(SN00071744);ZINC bio:(ZINC04073736);additional;Training Set;PubMed	3694658	358.16537	581.0103125	6058_sirius_6385	6385
-3373	1	2	1	4	0.3172728355691661	-425.873583072371	0.5663316582914573	39.33330655434856	C32H32N4O6	[M + H]+	FIRPFRNATGRWRG	InChI=1S/C32H32N4O6/c1-41-25-13-12-22-28(29(25)42-2)32(40)36-24-8-4-3-7-21(24)31(39)34(30(22)36)14-6-11-26(37)33-16-19-15-20(18-33)23-9-5-10-27(38)35(23)17-19/h3-5,7-10,12-13,19-20,30H,6,11,14-18H2,1-2H3	null	COC1=C(C2=C(C=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CCCC(=O)N5CC6CC(C5)C7=CC=CC(=O)N7C6)OC	2.0	110205999;124876260;124876262;124939062;124939063	PubChem:(110205999 124876260 124876262 124939062 124939063);COCONUT:(CNP0402557)	2097154	569.24028	421.93499999999995	3547_sirius_3662	3662
-3374	1	1	1	1	0.3170813630742634	-151.91845382362223	0.9999999999999999	60.43498717481967	C15H19NO4	[M + H]+	GROWANOZUCHFOI	InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17)	null	CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2	2.70000005	10492770	COCONUT:(CNP0288099);Natural Products:(UNPD157338);PubChem:(10492770);SuperNatural:(SN00226175)	3178498	278.13906	530.6194531250001	5091_sirius_5310	5310
-3375	1	1	2	2	0.3170697277799257	-212.0804229643883	0.9999999999999999	48.44360934291941	C14H17NO4	[M + H]+	BLQYEDXWEDWCNJ	InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3	N-Z-L-proline methyl ester	COC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2	2.2332561	688167;688168;3387867	PubChem:(688167 688168 3387867);PubChem class - safety and toxic	67108866	264.12331	372.25125	3024_sirius_3112	3112
-3376	1	1	1	1	0.3169661210934847	-191.24022350955545	0.9999999999999999	153.06575788039078	C27H24O6	[M - H2O + H]+	PBXOTQWYLMQFLF	InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3	[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate	CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC	6.0999999	1754488;4366510	COCONUT:(CNP0377748);PubChem:(1754488 4366510);SuperNatural:(SN00054168);ZINC bio:(ZINC02098394)	3153922	427.15438	719.2475000000001	8886_sirius_9483	9483
-3377	1	2	1	1	0.316947708538303	-18.210457975176958	0.9999999999999999	81.22851841676251	C20H30O11	[M + H3N + H]+	BMZAMCOQJLZXCY	InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O	-1.5	129626611;131752590	COCONUT:(CNP0081828);HMDB:(39253);PubChem:(129626611 131752590);CHEBI:(134473);PubChem class - bio and metabolites	18874410	464.21342	220.53855524659156	1028_sirius_1057	1057
-3378	1	1	1	1	0.3169083427781726	-150.4865420448004	0.9999999999999999	111.5582314852875	C22H32O10	[M + H]+	ZPCBYJQZZRLGIS	InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3	null	CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O	-1.20000005	46830375	COCONUT:(CNP0208593);Natural Products:(UNPD129819);PubChem:(46830375)	2129922	457.20755	378.08470703125	3074_sirius_3163	3163
-3379	1	1	3	3	0.3168783996292987	-11.105957424339152	0.9999999999999999	69.15943196191822	C21H20O10	[M + H]+	SGEWCQFRYRRZDC	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2	Vitexin	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	0.200000003	5280441;5315264;5378180;6604315;6713958;12313765;9910645;24211987;25245529;25245530;44257650;44257655;44257692;49791957;51521844;51521845;51402824;57464656;58076568;133567538;134766482;134828015	HMDB:(127129);SuperNatural:(SN00011128 SN00020229 SN00379752 SN00237059 SN00157287 SN00011127 SN00161124 SN00290526 SN00020230 SN00311655 SN00157288 SN00387386 SN00355945);ZINC bio:(ZINC04245683 ZINC04245684 ZINC04349745 ZINC04349749 ZINC13424746 ZINC13424747 ZINC43465475);additional;MeSH:(5280441);Plantcyc:(VITEXIN);PubMed;NORMAN:(NS00018314);COCONUT:(CNP0086309 CNP0190943 CNP0422146);KNApSAcK:(1110);Natural Products:(UNPD11594 UNPD15600 UNPD32283 UNPD38551 UNPD35541 UNPD138614 UNPD180973 UNPD46843 UNPD98055);PubChem:(5280441 5315264 5378180 6604315 6713958 12313765 9910645 24211987 25245529 25245530 44257650 44257655 44257692 49791957 51521844 51521845 51402824 57464656 58076568 133567538 134766482 134828015);CHEBI:(91693 57963 16954);PubChem class - bio and metabolites;KEGG:(C01460);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(VITEXIN)	121563518	433.1138	263.7259375	1492_sirius_1530	1530
-3380	1	1	1	1	0.3168493792906466	-19.199170537820006	0.9994974874371858	33.584010622952704	C14H10O4	[M + H]+	OUANAAHOQVMJCH	InChI=1S/C14H10O4/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11/h1-9H,(H,15,16)	Oprea1_594458	C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O	2.83647799	119979;5072678	COCONUT:(CNP0058490);PubChem:(119979 5072678);SuperNatural:(SN00117950);ZINC bio:(ZINC00254583);Training Set;PubMed	3170370	243.06537	559.0818750000001	5629_sirius_5905	5905
-3381	1	1	1	1	0.3168436667033512	-44.99428719308239	0.9999999999999999	84.1050258028568	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10188	630.531875	7049_sirius_7457	7457
-3382	1	1	2	2	0.3168386574248096	-49.945104755049314	0.9999999999999999	151.2638531226096	C13H20O3	[M - H2O + H]+	KPQMCAKZRXOZLB	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3	Vomifoliol	CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C	0.5	439566;440244;5280462;5280654;5460369;10537120;12444927;11229837;11816951;71587541;71587542;76959092;101406421;101482402;101482403;131616066;137705650	PubChem class - food;SuperNatural:(SN00006884 SN00006885 SN00006886 SN00006863);ZINC bio:(ZINC04095719 ZINC04096338 ZINC04096339 ZINC04096340);MeSH:(440244 5280462 5280654 11816951 137705650);PubMed;COCONUT:(CNP0229898);KNApSAcK:(29834);Natural Products:(UNPD37747 UNPD222030 UNPD95592 UNPD128787 UNPD225670 UNPD212079);PubChem:(439566 440244 5280462 5280654 5460369 10537120 12444927 11229837 11816951 71587541 71587542 76959092 101406421 101482402 101482403 131616066 137705650);YMDB Mine;CHEBI:(49164 49162 49156 49160 49158 49161 28258);KEGG:(C04166 C01760);Training Set;Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONOL)	34497161590	207.13832	307.2308203125	2175_sirius_2232	2232
-3383	1	1	1	1	0.3168109729284347	-291.6799618474861	0.9834170854271357	64.4792875711519	C36H40N4O7	[M + H]+	YUIWPXCIDFVWHE	InChI=1S/C36H40N4O7/c1-9-20-16(3)27(15-41)37-26(20)14-25-19(6)29-33(39-25)30(31(34(29)43)36(45)47-8)32-22(11-12-28(42)46-7)18(5)23(38-32)13-24-17(4)21(10-2)35(44)40-24/h10,13,15,18,22,31,37,39H,2,9,11-12,14H2,1,3-8H3,(H,40,44)	null	CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)OC)C(C3=O)C(=O)OC)C	3.0999999	135678276;136688788	COCONUT:(CNP0313227);Natural Products:(UNPD60896);PubChem:(135678276 136688788)	2129922	641.29677	966.1011812394098	12291_sirius_13207	13207
-3384	1	1	1	1	0.3167874667488786	-386.6887434185693	0.9994974874371858	74.00740226643745	C29H43NO12	[M + H]+	NWWKOYHZKGDLBU	InChI=1S/C29H43NO12/c1-13(2)5-7-15-9-17(27(30)38)10-16(8-6-14(3)4)25(15)41-29-26(23(36)21(34)19(12-32)40-29)42-28-24(37)22(35)20(33)18(11-31)39-28/h5-6,9-10,18-24,26,28-29,31-37H,7-8,11-12H2,1-4H3,(H2,30,38)	null	CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CC=C(C)C)C(=O)N)C	0.415498137	""	COCONUT:(CNP0118916);Natural Products:(UNPD225742)	2129920	598.28673	266.15375	1533_sirius_1572	1572
-3385	1	1	1	1	0.31677732384178336	-111.95412568818382	0.9999999999999999	104.92326334397639	C14H17NO	[M + H]+	JJOSIKPABYYKOP	InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3	null	CC(CC1=CC=CC=C1)N(CC#C)C(=O)C	2.20000005	133052751	NORMAN:(NS00014437);Training Set;PubChem:(133052751);additional	802818	216.13858	623.50048828125	6892_sirius_7286	7286
-3386	1	2	1	6	0.3167671309471741	-4.838919379668036	0.5005025125628141	24.744301239423677	C44H80NO8P	[M + H]+	FVXDQWZBHIXIEJ	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1	Dlpc lipid	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	12.5	102535;160855;446961;3034687;6020820;6168933;5288075;5313513;5313521;5313522;6323282;6440944;6509852;24778969;24778975;46936959;46936960	HMDB:(8138);additional;MeSH:(5288075 6440944);Plantcyc:(CPD-2182);PubMed;COCONUT:(CNP0178098);PubChem:(102535 160855 446961 3034687 6020820 6168933 5288075 5313513 5313521 5313522 6323282 6440944 6509852 24778969 24778975 46936959 46936960);CHEBI:(42027);PubChem class - bio and metabolites;YMDB:(1961);Training Set;PubChem class - drug;Biocyc:(CPD-2182)	53168238	782.56969	930.629986877464	11714_sirius_12570	12570
-3387	1	1	2	2	0.3166970980070519	-13.561902124933207	0.9999999999999999	119.70615883107001	C18H30O2	[M - H2O + H]+	DTOSIQBPPRVQHS	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)	alpha-LA	CCC=CCC=CCC=CCCCCCCCC(=O)O	5.86273956	860;445640;4028869;5991656;5280934;5282822;5312499;5312500;5312501;5312502;5312503;5312504;5461005;12359003;12359005;12359006;25245675;52912203;53778543;71749794;70674793;70674794;70675588;70675602;71309393;87329441;88801875;90937457;101947580;101947581;102602067;117064405;118797069;118366622;118366623;129773991;129848552;129853298;132935946;132426821;135385002	HMDB:(1388 30964);PubChem class - food;SuperNatural:(SN00298436 SN00003487 SN00020772 SN00299171 SN00064437);ZINC bio:(ZINC03802189 ZINC03870057 ZINC13508536 ZINC13508538 ZINC13508540 ZINC14616300);MeSH:(5280934);Plantcyc:(LINOLENIC_ACID);PubMed;NORMAN:(NS00012800);COCONUT:(CNP0149780 CNP0218792);KNApSAcK:(7247);Natural Products:(UNPD14564 UNPD213805 UNPD61555);PubChem:(860 445640 4028869 5991656 5280934 5282822 5312499 5312500 5312501 5312502 5312503 5312504 5461005 12359003 12359005 12359006 25245675 52912203 53778543 71749794 70674793 70674794 70675588 70675602 71309393 87329441 88801875 90937457 101947580 101947581 102602067 117064405 118797069 118366622 118366623 129773991 129848552 129853298 132935946 132426821 135385002);YMDB Mine;CHEBI:(32387 92583 27432);PubChem class - bio and metabolites;KEGG:(C06427);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(SMA-0000047 CPD-10245 LINOLENIC_ACID)	34614978942	261.22134	728.8143554687499	9050_sirius_9666	9666
-3388	1	1	1	1	0.3166850115071441	-147.38193056307716	0.9999999999999999	122.56191019541164	C16H25NO	[M + H]+	JZPVDDWSEXZWJH	InChI=1S/C16H25NO/c1-3-8-16(9-11-17(13-16)10-4-2)14-6-5-7-15(18)12-14/h5-7,12,18H,3-4,8-11,13H2,1-2H3	3-(1,3-Dipropyl-3-pyrrolidinyl)phenol	CCCC1(CCN(C1)CCC)C2=CC(=CC=C2)O	4.0999999	115768;124303019;124303020	PubChem:(115768 124303019 124303020);PubChem class - safety and toxic	67108866	248.20091	762.2557610460071	9523_sirius_10186	10186
-3389	1	1	1	1	0.3166810955260035	-246.8297582565335	0.9999999999999999	37.41347094756933	C20H25NO9	[M + H]+	RTIVQWVVADQPHA	InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)	Oprea1_031329	CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	630198;6550338;6618206;11080364;22296280;24130496;40634137;40634138;46783422;51425678;51425679;71751543;98175701;124523745;124523919;124555394;124555443;126969049	COCONUT:(CNP0313449);PubChem:(630198 6550338 6618206 11080364 22296280 24130496 40634137 40634138 46783422 51425678 51425679 71751543 98175701 124523745 124523919 124555394 124555443 126969049);SuperNatural:(SN00081241);PubMed;ZINC bio:(ZINC08833999)	3153986	424.16089	366.9677856445312	2973_sirius_3061	3061
-3390	1	1	1	1	0.31667769057385636	-238.03491365794787	0.9999999999999999	9.559110259259649	C27H39NO3	[M + Na]+	CLEXYFLHGFJONT	InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3	Jerwiny	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1	2.9000001	10098;1550971;46705;1154424;222153;1315389;3246024;6093180;5351500;6432450;6713724;12043610;10320220;11861123;11891239;11891240;11891241;11891242;11891243;11891244;11891245;11891246;16760115;16760526;23933990;45039618;53298706;56776301;58682583;67477535;71038385;71158052;92460823;93090087;93090088;93090089;93090090;90488967;92966491;99720890;99720891;99720892;99720893;102004823;118701031;117989078;125463336;124750348;124750349;124750350;124750351;133556255;133688613;138107670;137704850	SuperNatural:(SN00334505 SN00385531 SN00017759 SN00319413 SN00318976 SN00356557 SN00036761 SN00007001);ZINC bio:(ZINC04098876 ZINC08659935 ZINC13827690);additional;HSDB:(469-59-0);MeSH:(10098);PubMed;NORMAN:(NS00009537);COCONUT:(CNP0073092 CNP0172186);KNApSAcK:(2253);Natural Products:(UNPD9222 UNPD146095 UNPD40951 UNPD59501 UNPD83405);PubChem:(10098 1550971 46705 1154424 222153 1315389 3246024 6093180 5351500 6432450 6713724 12043610 10320220 11861123 11891239 11891240 11891241 11891242 11891243 11891244 11891245 11891246 16760115 16760526 23933990 45039618 53298706 56776301 58682583 67477535 71038385 71158052 92460823 93090087 93090088 93090089 93090090 90488967 92966491 99720890 99720891 99720892 99720893 102004823 118701031 117989078 125463336 124750348 124750349 124750350 124750351 133556255 133688613 138107670 137704850);CHEBI:(6088);PubChem class - bio and metabolites;KEGG:(C10811);PubChem class - safety and toxic;Training Set	87876470	448.28255	960.8941942119599	12207_sirius_13117	13117
-3391	1	1	1	1	0.31662761871144585	-287.08876284373946	0.0	31.14504196480289	C30H40N2O7	[M + H]+	FFDFSSKAIAZONP	InChI=1S/C30H40N2O7/c1-18(2)17-39-21-10-11-22(19(3)14-21)27(33)25-26(32(30(35)28(25)34)13-9-12-31(4)5)20-15-23(36-6)29(38-8)24(16-20)37-7/h10-11,14-16,18,26,33H,9,12-13,17H2,1-8H3	1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCN(C)C)C3=CC(=C(C(=C3)OC)OC)OC)O	4.9000001	3978103;3978104;5975735;6287359;95370738;95370739;98484672;98484674	COCONUT:(CNP0334912 CNP0370810);PubChem:(3978103 3978104 5975735 6287359 95370738 95370739 98484672 98484674);SuperNatural:(SN00107340 SN00107341)	3145730	541.29141	647.278203125	7416_sirius_7865	7865
-3392	1	1	1	1	0.31658105172328976	-149.98019385677557	0.9999999999999999	83.22455704585424	C24H34O3	[M + H]+	CREVIXFSUWYGRJ	InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)	3-Oxo-4,6-choladienoate	CC(CCC(=O)O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C	5.19999981	3497813;5283992;20848979;99574776;124935399;124935400;124935401;124935402;126969007	COCONUT:(CNP0269157);HMDB:(476);Natural Products:(UNPD14534);PubChem:(3497813 5283992 20848979 99574776 124935399 124935400 124935401 124935402 126969007);SuperNatural:(SN00385331);CHEBI:(87748 88112);PubChem class - bio and metabolites;Training Set;PubMed	19972202	371.2586	851.4101660925671	10577_sirius_11331	11331
-3393	1	1	1	2	0.3164323410917191	-509.8662719883569	0.9753768844221107	29.975090937755304	C33H40N2O10	[M + H]+	VRKGMHQUKPFVFT	InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	null	COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.5	12442717;12442718;101277313	COCONUT:(CNP0324523);Natural Products:(UNPD121467 UNPD27929);PubChem:(12442717 12442718 101277313)	2129922	625.27626	649.914765625	7478_sirius_7930	7930
-3394	1	1	1	4	0.31642420381307507	-209.655574595463	0.7733668341708543	14.849151500450905	C17H13NO5	[M + H]+	JAAKXOLYNRMVNA	InChI=1S/C17H13NO5/c1-20-13-4-2-3-10-7-15(23-16(10)13)17(19)18-11-5-6-12-14(8-11)22-9-21-12/h2-8H,9H2,1H3,(H,18,19)	N-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-2-carboxamide	COC1=CC=CC2=C1OC(=C2)C(=O)NC3=CC4=C(C=C3)OCO4	3.29999995	17601478	COCONUT:(CNP0066622);PubChem:(17601478);SuperNatural:(SN00148579);ZINC bio:(ZINC08960625)	3153922	312.08599	380.73749999999995	3096_sirius_3186	3186
-3395	1	1	1	1	0.3163942339045747	-112.88512586013674	0.9999999999999999	66.61862487441807	C16H13NO3	[M + H3N + H]+	MVCLSAMNMAWXFQ	InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)	Oprea1_472789	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O	3.08117056	81146;25272517	NORMAN:(NS00046696);PubChem class - safety and toxic;PubChem:(81146 25272517);PubMed	67371074	285.12384	263.64790536649525	1500_sirius_1538	1538
-3396	1	1	1	1	0.3163211535810768	-99.14124497199745	0.9999999999999999	133.82177372878203	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26392	941.4995793400165	11887_sirius_12763	12763
-3397	1	1	1	1	0.3162677618454118	-791.9047503091534	0.9999999999999999	97.35009047294042	C46H58N2O6	[M + H]+	HZCYLCAFDOFJTQ	InChI=1S/C46H58N2O6/c1-4-5-7-14-34-39(50)23-35(30-18-19-38(49)42(22-30)54-3)29(20-28-11-8-6-9-12-28)16-17-31-27-48-43-15-10-13-33-21-32(26-47-2)36-24-40(51)41(52)25-37(36)46(33,43)44(31)45(34)53/h6,8-9,11-12,18-19,22,24-25,29,31-35,43-45,47-49,51-53H,4-5,7,10,13-15,20-21,23,26-27H2,1-3H3	null	CCCCCC1C(C2C(CNC3C24C(CCC3)CC(C5=CC(=C(C=C45)O)O)CNC)C#CC(C(CC1=O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)O	7.93321753	""	COCONUT:(CNP0419368)	2097152	735.43706	803.9496875	9989_sirius_10696	10696
-3398	1	4	1	2	0.31624085889718595	-707.0990727478952	0.7	28.783403589962134	C46H65N3O3	[M + H]+	HDDNNWCXBCBTMU	InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3	null	CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C	8.25424099	""	COCONUT:(CNP0420854)	2097152	708.51199	925.6294678646141	11601_sirius_12448	12448
-3399	1	1	1	1	0.3161356880497295	-158.6745924378836	0.9999999999999999	71.04894592070366	C17H21NO	[M + H]+	PEYDJQPYPIFSAO	InChI=1S/C17H21NO/c1-18-13-7-11-16(18)14-17(19)12-6-5-10-15-8-3-2-4-9-15/h2-6,8-10,12,16H,7,11,13-14H2,1H3	null	CN1CCCC1CC(=O)C=CC=CC2=CC=CC=C2	3.34852147	""	COCONUT:(CNP0332372);Natural Products:(UNPD119781);SuperNatural:(SN00286668)	3178496	256.16986	644.299375	7372_sirius_7818	7818
-3400	1	1	2	2	0.3161244344585288	-190.56416763014954	0.9999999999999999	90.41139891073516	C19H29NO11	[M + H]+	INVGOWRUVVHOKW	InChI=1S/C19H29NO11/c1-28-9-4-2-8(3-5-9)20-18-15(26)14(25)17(11(7-22)29-18)31-19-16(27)13(24)12(23)10(6-21)30-19/h2-5,10-27H,6-7H2,1H3	2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC=C(C=C1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	-2.4000001	3791579;16401915	COCONUT:(CNP0236423);PubChem:(3791579 16401915);SuperNatural:(SN00108465);ZINC bio:(ZINC70691919)	3153922	448.18214	65.3614794921875	276_sirius_284	284
-3401	1	1	1	1	0.3160031432271379	-112.38411040472967	0.9999999999999999	165.9163702073695	C21H24O5	[M + H]+	SMOHLDSEWHACKE	InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3	4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC	3.70000005	25774967;25774968;25774969;25774970;44715837;129317309;137705534	COCONUT:(CNP0268822);KNApSAcK:(33059);Natural Products:(UNPD188744 UNPD142137);PubChem:(25774967 25774968 25774969 25774970 44715837 129317309 137705534);SuperNatural:(SN00020359 SN00020357 SN00020358 SN00020360);ZINC bio:(ZINC13480169 ZINC13480170 ZINC13480171 ZINC13480172);additional;Training Set;KEGG Mine	8593661970	357.16987	746.835	9304_sirius_9945	9945
-3402	1	1	1	1	0.315985057688742	-146.19367187817963	0.9999999999999999	116.72312169583165	C22H37NO	[M + H]+	CBYQHFBHSMAGBU	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.80000019	102326455	PubChem:(102326455);COCONUT:(CNP0189896)	2097154	332.29565	966.552744425913	12296_sirius_13214	13214
-3403	1	1	1	1	0.3159439502089796	-289.28157632258666	0.0	35.011425553738036	C20H24N6O4	[M + H]+	VTGLMGNFIXNKCN	InChI=1S/C20H24N6O4/c21-10-13-3-5-14(6-4-13)20(30)25-8-9-26(17(27)11-22)16(12-25)19(29)24-15-2-1-7-23-18(15)28/h3-6,15-16H,1-2,7-9,11-12,22H2,(H,23,28)(H,24,29)	null	C1CC(C(=O)NC1)NC(=O)C2CN(CCN2C(=O)CN)C(=O)C3=CC=C(C=C3)C#N	-1.29999995	9423855;9423856	COCONUT:(CNP0110969);PubChem:(9423855 9423856);ZINC bio:(ZINC08299547)	2105346	413.19316	333.40374999999995	2526_sirius_2602	2602
-3404	1	1	1	1	0.3159007680359717	-141.17217790241952	0.9999999999999999	85.58638045071228	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28084	690.9367967224122	8298_sirius_8844	8844
-3405	1	1	1	1	0.31586203145569236	-269.839575247594	0.9999999999999999	22.661204679999386	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26317	725.1724609375001	8994_sirius_9605	9605
-3406	1	1	1	1	0.31576166922771004	-200.24125457445362	0.0	81.31089013701933	C36H44O11	[M + H]+	ZWNXPOPOKSRNHA	InChI=1S/C36H44O11/c1-19-16-17-35(9,10)34(42)32(46-25(7)39)31(45-24(6)38)21(3)30(43-22(4)27-14-12-11-13-15-27)28-29(44-23(5)37)20(2)18-36(28,33(19)41)47-26(8)40/h11-17,19-20,28-32H,3-4,18H2,1-2,5-10H3	null	CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=C)C3=CC=CC=C3)OC(=O)C	4.45793247	""	COCONUT:(CNP0122294);Natural Products:(UNPD220436)	2129920	653.29794	828.963081665039	10298_sirius_11034	11034
-3407	1	1	1	1	0.31569053239402883	-268.88514250023684	0.9999999999999999	55.9642846091787	C16H19NO6	[M + H3N + H]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	339.15559	441.85204307556154	3780_sirius_3901	3901
-3408	1	1	1	1	0.31554199622101947	-169.48592082390016	0.0	23.50278466944475	C15H15NO4	[M + H]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	274.10759	74.35	411_sirius_419	419
-3409	1	1	1	1	0.3153815453604186	-155.35939164832376	0.9999999999999999	82.47276346135419	C14H13NO3	[M + H]+	NTWKCDCNZLHNHW	InChI=1S/C14H13NO3/c1-3-15-12-8-9(17-2)4-5-10(12)13(16)11-6-7-18-14(11)15/h4-8H,3H2,1-2H3	9-ethyl-7-methoxyfuro[2,3-b]quinolin-4-one	CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3	2.9000001	157583	COCONUT:(CNP0144919);KNApSAcK:(26487);Natural Products:(UNPD117307);PubChem:(157583);SuperNatural:(SN00266559)	3178514	244.09695	506.0420252990723	4614_sirius_4801	4801
-3410	1	1	1	1	0.3153740723953105	-207.83136981541162	0.9999999999999999	98.7046178085389	C21H29NO	[M + H]+	IXXCPZGOFVCPCH	InChI=1S/C21H29NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1,4-5,11-12,20,23H,2-3,6-9,13-14,16-18H2	Hexbutinol	C1CCC(CC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O	4.4000001	2054311;2054312;2054313;2054314;124435;4212354	MeSH:(124435);PubChem:(2054311 2054312 2054313 2054314 124435 4212354);PubMed	70	312.23277	820.1815039062501	10195_sirius_10923	10923
-3411	1	1	2	2	0.31535473177754775	-86.36646170789786	0.9999999999999999	61.99461554734265	C22H22O8	[M + H]+	OUBXNLHKULQZHY	InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)O)OC	2.67267656	15108762;90658525	COCONUT:(CNP0247047);Natural Products:(UNPD70792);PubChem:(15108762 90658525);SuperNatural:(SN00278873);PubChem class - bio and metabolites;Plantcyc:(CPD-16749);PubMed;Biocyc:(CPD-16749)	20088898	415.13934	643.3727795410157	7346_sirius_7792	7792
-3412	1	1	1	4	0.31531853705245333	-733.8219650801749	0.8834170854271357	71.16123192802048	C35H42N4O11	[M + H]+	JSXDUXKIWZMTNY	InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46)/p+1	null	CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)[NH3+])C5=CC=C(C=C5)O)C(=O)O)O)O)O	0.0	""	COCONUT:(CNP0088127)	2097152	695.29308	320.6090395393037	2351_sirius_2420	2420
-3413	1	1	1	1	0.3151641454731431	-112.34808692804496	0.9999999999999999	69.03961756009741	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23838	804.1079149573186	10003_sirius_10713	10713
-3414	1	2	1	5	0.3151434350839725	-241.1079931617694	0.17889447236180903	17.171133558500525	C21H20N6O2	[M + H]+	RIVHMGZRJFQJJP	InChI=1S/C21H20N6O2/c1-3-24-20(28)15-10-16-19(25-18-13(2)6-5-9-26(18)21(16)29)27(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3,(H,24,28)	Oprea1_501170	CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CC4=CN=CC=C4	0.699999988	1077417;6963727	PubChem:(1077417 6963727);PubChem class - safety and toxic	67108866	389.17152	339.4172216796875	2604_sirius_2683	2683
-3415	1	2	1	1	0.3151371125832322	-40.255238828497205	0.9999999999999999	97.42253817413146	C19H28O12	[M + H3N + H]+	LBHKVQMODMELAS	InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O	-2.5999999	11503277;16747745	COCONUT:(CNP0266536);Natural Products:(UNPD68840);PubChem:(11503277 16747745);SuperNatural:(SN00159758);PubMed	3178562	466.19308	180.81348831328097	718_sirius_738	738
-3416	1	1	1	1	0.3150730392085039	-5.232309357414289	0.9994974874371858	21.05799417074745	C16H12O5	[M + H]+	DANYIYRPLHHOCZ	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3	acacetin	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	2.64467478	5280442;25202697	HMDB:(132457);SuperNatural:(SN00005773);ZINC bio:(ZINC03871358);additional;MeSH:(5280442);Plantcyc:(CPD-1095);PubMed;NORMAN:(NS00031752);COCONUT:(CNP0098238 CNP0248340 CNP0255664);KNApSAcK:(3820);Natural Products:(UNPD15363);PubChem:(5280442 25202697);CHEBI:(15335 57284);PubChem class - bio and metabolites;KEGG:(C01470);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1095)	88009086	285.07646	569.2868359375	5782_sirius_6073	6073
-3417	1	1	1	1	0.31506543295697387	-230.9965426037487	0.9999999999999999	170.63094890659585	C19H23NO4	[M + H]+	KEJODKYTBSFQKS	InChI=1S/C19H23NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-14,18,22H,4-5,7-9H2,1-2H3	(5alpha,6alpha)-4,5-Epoxy-6-hydroxy-17-methylmorphinan-3-yl acetate	CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(CC5)O)C=C1	1.89999998	14084752;14084753	PubChem:(14084752 14084753);NORMAN:(NS00034012)	262146	330.17054	586.05625	6139_sirius_6471	6471
-3418	1	1	1	1	0.3150312785770109	-119.49639774082013	0.9999999999999999	49.25684321805247	C19H21NO3	[M + H]+	FQXXSQDCDRQNQE	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3	Thebain	CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC	2.20000005	8270;932843;932845;408120;3690101;5566311;5321926;5324289;5390100;5421844;5421845;6566025;11001436;11278358;11865354;16408434;24795619;44658586;53813840;58665286;68336472;71752499;71752500;91104254;126538458;131705782;131706816;133687239	HMDB:(29378);SuperNatural:(SN00035320 SN00322878);ZINC bio:(ZINC00403600 ZINC00525470 ZINC03638253 ZINC66407652);additional;MeSH:(5324289);Plantcyc:(CPD-7710);PubMed;NORMAN:(NS00005833);COCONUT:(CNP0182162);KNApSAcK:(1924);Natural Products:(UNPD3244 UNPD119994);PubChem:(8270 932843 932845 408120 3690101 5566311 5321926 5324289 5390100 5421844 5421845 6566025 11001436 11278358 11865354 16408434 24795619 44658586 53813840 58665286 68336472 71752499 71752500 91104254 126538458 131705782 131706816 133687239);CHEBI:(59953 9519);PubChem class - bio and metabolites;KEGG:(C06173);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7710)	121563518	312.1601	300.79250631809236	2067_sirius_2123	2123
-3419	1	1	1	1	0.3150203824854772	-96.70672034335041	0.9999999999999999	58.33173729443165	C17H13NO5	[M + H]+	IPFOZHWHKQOOFN	InChI=1S/C17H13NO5/c1-22-15-12-10-7(4-3-5-9(10)19)6-8-11(12)13(17(21)18-8)16(23-2)14(15)20/h3-6,19-20H,1-2H3,(H,18,21)	null	COC1=C(C(=C2C3=C(C=C4C=CC=C(C4=C31)O)NC2=O)OC)O	2.26822853	""	COCONUT:(CNP0376875);Natural Products:(UNPD203998)	2129920	312.08757	431.475625	3621_sirius_3738	3738
-3420	1	1	1	1	0.3148001052736438	-254.77240882757502	0.9999999999999999	142.43905738165228	C26H39NO	[M + H]+	BFMJDTYVYKLZHE	InChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h5,15,17,20-24,27H,6-14H2,1-4H3	null	CC1=CCC(N1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	6.11955214	""	COCONUT:(CNP0213329);Natural Products:(UNPD188281);SuperNatural:(SN00366714)	3178496	382.31121	988.1324999999999	12601_sirius_13577	13577
-3421	1	1	1	1	0.31478300773626444	-122.63643436668386	0.9999999999999999	89.07148303158782	C13H16O2	[M + H]+	FLSIHRBYEUUNFL	InChI=1S/C13H16O2/c1-4-6-10-8-12(15-3)9-11(7-5-2)13(10)14/h4-5,8-9,14H,1-2,6-7H2,3H3	Oprea1_103376	COC1=CC(=C(C(=C1)CC=C)O)CC=C	3.70000005	96532	PubChem class - safety and toxic;PubChem:(96532);PubMed	67108930	205.12239	634.45	7154_sirius_7574	7574
-3422	1	1	3	3	0.3146289947073846	-23.541099197665964	0.9999999999999999	149.47406946481613	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.18568	531.016748046875	5089_sirius_5308	5308
-3423	1	1	1	1	0.314534842768918	-201.9639359055809	0.9999999999999999	51.36746896044014	C15H19NO4	[M + Na]+	TZXHQWBYPAYWEV	InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2	4-(3,4-Methylenedioxyphenyl)-1-morpholino-3-buten-2-ol	C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O	1.20000005	47971;6434909;24840261	PubChem:(47971 6434909 24840261);PubChem class - safety and toxic	67108866	300.12123	413.08125	3458_sirius_3572	3572
-3424	1	1	1	1	0.31452797259869897	-39.309311297547644	0.9999999999999999	146.68066711797394	C12H16O4	[M + H]+	LNULYVLKYVWZFB	InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3	null	CC=CC1=CC(=C(C(=C1OC)O)OC)OC	2.5	10955197;85344788	COCONUT:(CNP0109566);KNApSAcK:(18883);Natural Products:(UNPD35628);PubChem:(10955197 85344788);SuperNatural:(SN00360422);MeSH:(10955197);PubMed;KEGG Mine	8593113174	225.11264	457.559453125	3999_sirius_4134	4134
-3425	1	1	1	3	0.3145112092822154	-152.6899669411159	0.6954773869346734	42.80608545007921	C24H34O5	[M + Na]+	MXBCUUKBWQLFOZ	InChI=1S/C24H34O5/c1-16(7-8-18-9-11-21(26-3)23(14-18)28-5)17(2)20(25)13-19-10-12-22(27-4)24(15-19)29-6/h9-12,14-17,20,25H,7-8,13H2,1-6H3	null	CC(CCC1=CC(=C(C=C1)OC)OC)C(C)C(CC2=CC(=C(C=C2)OC)OC)O	5.66053104	""	COCONUT:(CNP0341274);Natural Products:(UNPD81268);SuperNatural:(SN00277022)	3178496	425.22902	526.7748040771485	4987_sirius_5197	5197
-3426	1	1	1	1	0.314476443265741	-284.47178459490624	0.9999999999999999	73.02609743029572	C18H25NO5	[M + H]+	YWDCGKQJXZBZGP	InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)	Oprea1_161142	COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC	2.5	724030;724031;724032;724033;2788076;5184973;6927824;6927825;6927826;6927827	COCONUT:(CNP0009814);Training Set;PubChem:(724030 724031 724032 724033 2788076 5184973 6927824 6927825 6927826 6927827);PubMed	2113602	336.18119	441.34601762294767	3766_sirius_3886	3886
-3427	1	1	2	2	0.31447221913433565	-92.4330153480999	0.9999999999999999	74.87090831688329	C21H22O7	[M - H2O + H]+	XQAPIFWFLMEZDZ	InChI=1S/C21H22O7/c1-24-16-5-4-14(9-18(16)25-2)10-21(23)15(11-26-20(21)22)7-13-3-6-17-19(8-13)28-12-27-17/h3-6,8-9,15,23H,7,10-12H2,1-2H3	(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one	COC1=C(C=C(C=C1)CC2(C(COC2=O)CC3=CC4=C(C=C3)OCO4)O)OC	3.0	10916044;14630578;21592359	COCONUT:(CNP0191100);Natural Products:(UNPD137374);PubChem:(10916044 14630578 21592359);SuperNatural:(SN00378644)	3178498	369.13391	584.8617745532435	6138_sirius_6470	6470
-3428	1	1	1	1	0.31437298413809683	-122.49122422989542	0.9999999999999999	64.32009919950126	C14H15NO	[M + H]+	HLJGMKMZIKDPPT	InChI=1S/C14H15NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-5,7-11H,2,6,12H2	null	C1CC=CN(C1)C(=O)C=CC2=CC=CC=C2	3.01239133	""	COCONUT:(CNP0360145)	2097152	214.12297	524.697529296875	4948_sirius_5157	5157
-3429	1	1	1	1	0.31436126910667384	-49.39550121822609	0.9999999999999999	98.80842089823498	C28H32O16	[M + H]+	PNBMEXOTFKNHLQ	InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)25(20(17)35)43-28-26(22(37)19(34)16(9-30)42-28)44-27-23(38)21(36)18(33)15(8-29)41-27/h2-7,15-16,18-19,21-23,26-34,36-38H,8-9H2,1H3	Rhamnocitrin 3-glucosyl-(1->2)-galactoside	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O	-0.600000024	14132385;45359931;44259541	COCONUT:(CNP0395600);KNApSAcK:(5276);Natural Products:(UNPD23489);PubChem:(14132385 45359931 44259541);SuperNatural:(SN00298539 SN00040403);ZINC bio:(ZINC67911292);additional;Training Set;KEGG Mine	8593661970	625.17647	299.25173828125	2044_sirius_2099	2099
-3430	1	1	1	1	0.31425852809097987	-111.80770506670363	0.9999999999999999	75.34616917686073	C25H24O13	[M + H]+	VRCBYTZZZFFKEN	InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)	Bichanin A 7-O-glucoside-6''''-malonate	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O	0.899999976	5282148;25201045;44257292;86289393;131751062	HMDB:(30640);SuperNatural:(SN00327448 SN00262414);additional;Plantcyc:(CPD-4564);PubMed;COCONUT:(CNP0194877);KNApSAcK:(10117);Natural Products:(UNPD1992 UNPD50444 UNPD132591);PubChem:(5282148 25201045 44257292 86289393 131751062);CHEBI:(77876 28556 58577);PubChem class - bio and metabolites;KEGG:(C12625);Biocyc:(CPD-4564)	20613498	533.12973	335.98531249999996	2564_sirius_2641	2641
-3431	1	1	1	1	0.3142404851679144	-83.52862201215764	0.9999999999999999	52.002797609435014	C22H24O7	[M + Na]+	SKZNJIJSGSQNJQ	InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3	null	COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	46231908;75180349	MeSH:(46231908);PubChem:(46231908 75180349);PubMed	70	423.14226	696.354453125	8387_sirius_8942	8942
-3432	1	2	1	2	0.31423952065213284	-189.23235286859335	0.02412060301507538	41.802913576807846	C18H15N5O2	[M + H]+	CHHKMVNVTYIPGZ	InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)	2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide	COC1=CC=CC(=C1)N2C(=C(C3=NC4=CC=CC=C4N=C32)C(=O)N)N	2.4000001	938979	PubChem:(938979);PubMed;PubChem class - bio and metabolites	16777282	334.12925	540.11546875	5284_sirius_5520	5520
-3433	1	2	1	1	0.31418665819933794	-120.27595325382907	0.9944723618090452	18.764394673380963	C22H35NO	[M + Na]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	352.26135	928.7611008042097	11731_sirius_12589	12589
-3434	1	1	1	1	0.3141340346819965	-150.2569127397656	0.9989949748743718	28.887052208460833	C14H18O7	[M + Na]+	IYYLWUBYNBJYNW	InChI=1S/C14H18O7/c1-19-14-12(17)11(16)10(15)9(21-14)7-20-13(18)8-5-3-2-4-6-8/h2-6,9-12,14-17H,7H2,1H3	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl benzoate	COC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)O)O)O	-0.400000006	9971890;12897837;10266678;10379915;101355098	COCONUT:(CNP0226896);Natural Products:(UNPD130167);PubChem:(9971890 12897837 10266678 10379915 101355098);SuperNatural:(SN00300801)	3178498	321.09509	288.39	1865_sirius_1914	1914
-3435	1	1	1	1	0.3141013561827594	-22.207363721971102	0.9999999999999999	180.27964295188534	C14H20O8	[M + H]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	317.12351	195.965625	812_sirius_832	832
-3436	1	1	1	1	0.31403181472675146	-314.41361756266315	0.9999999999999999	31.86520192711146	C21H27NO10	[M + H]+	HUSXGRGTGWRJQT	InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)	3-methoxyphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	3664627;11091671;16398287;42580307;42580308;42580309;41094365;41094367;41094370;41094373;98375876;124730679;124730680;124730681	COCONUT:(CNP0203803);PubChem:(3664627 11091671 16398287 42580307 42580308 42580309 41094365 41094367 41094370 41094373 98375876 124730679 124730680 124730681);SuperNatural:(SN00081244);ZINC bio:(ZINC08834003)	3153922	454.17144	342.487265625	2659_sirius_2738	2738
-3437	1	1	1	1	0.31402269620919526	-196.4697125386446	0.9999999999999999	1.5171572053593965	C22H35NO	[M + Na]+	BUFHXSXUDSRSHZ	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,16-19,21H,4-7,10,13-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CCC=CCCCC=CC=CC(=O)NCC(C)C	6.61503315	""	COCONUT:(CNP0273658);Natural Products:(UNPD145471)	2129920	352.26167	946.9806249999999	11960_sirius_12842	12842
-3438	1	1	1	6	0.31395394689013	-380.8407743024991	0.5512562814070352	58.502645810027154	C30H51N7O10	[M + H]+	XTXQDGORMDAESI	InChI=1S/C30H51N7O10/c1-8-16(6)24-29(46)37-25(17(7)38)30(47)35-20(11-23(41)42)27(44)31-12-21(39)33-19(10-15(4)5)28(45)34-18(9-14(2)3)26(43)32-13-22(40)36-24/h14-20,24-25,38H,8-13H2,1-7H3,(H,31,44)(H,32,43)(H,33,39)(H,34,45)(H,35,47)(H,36,40)(H,37,46)(H,41,42)	null	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)CC(C)C)CC(=O)O)C(C)O	0.5	132451796	PubChem:(132451796);PubChem class - bio and metabolites	16777218	670.37672	782.63	9776_sirius_10466	10466
-3439	1	5	1	6	0.3138805791994386	-226.65041486814692	0.01407035175879397	89.28013639496393	C32H61N13O9	[M + H]+	WIGDGIGALMYEBW	InChI=1S/C32H61N13O9/c1-16(2)12-19(33)26(50)42-21(9-7-11-39-32(36)37)29(53)43-20(8-6-10-38-31(34)35)28(52)41-18(5)25(49)45-23(15-46)30(54)44-22(13-17(3)4)27(51)40-14-24(47)48/h16-23,46H,6-15,33H2,1-5H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,54)(H,45,49)(H,47,48)(H4,34,35,38)(H4,36,37,39)	Kemptide	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O)N	-5.69999981	100074;9962276;53393688;124931271;124931272;124931273;124931274;133117804	MeSH:(100074 9962276 133117804);Training Set;PubChem:(100074 9962276 53393688 124931271 124931272 124931273 124931274 133117804);PubMed	16454	772.4762	892.9167696818781	11130_sirius_11917	11917
-3440	1	1	1	1	0.3136224621184106	-53.29922874987651	0.9999999999999999	141.50310196994394	C22H28O6	[M - H2O + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	371.18565	611.6104687499999	6649_sirius_7020	7020
-3441	1	1	1	1	0.31358828608468853	-100.78069190904712	0.9999999999999999	104.17655327383213	C23H26O7	[M + Na]+	FGPFMACOBGPDPV	InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3	[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.70000005	21722916;21722944;102056189	PubChem:(21722916 21722944 102056189);COCONUT:(CNP0080476)	2097154	437.15796	709.595703125	8682_sirius_9259	9259
-3442	1	1	1	1	0.3135247289917233	-205.30874504593737	0.9999999999999999	92.86388331573713	C18H23NO4	[M + H]+	AZNMXIXFMAWPME	InChI=1S/C18H23NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h4,8,11-12H,2-3,5-7,9-10,13H2,1H3	Dihydrowisanine	COC1=CC2=C(C=C1CCC=CC(=O)N3CCCCC3)OCO2	3.0	6441090	COCONUT:(CNP0317241);MeSH:(6441090);Natural Products:(UNPD77133);PubChem:(6441090);PubMed	2129990	318.17059	532.8948028968368	5116_sirius_5336	5336
-3443	1	1	1	1	0.31350507894796503	-75.84658242888077	0.9999999999999999	53.16522888152825	C31H34O19	[M + H]+	DNFFDHHISFLCHK	InChI=1S/C31H34O19/c1-10(32)44-8-18-22(39)25(42)29(46-11(2)33)31(49-18)45-9-19-21(38)24(41)26(43)30(48-19)50-28-23(40)20-16(37)6-13(34)7-17(20)47-27(28)12-3-4-14(35)15(36)5-12/h3-7,18-19,21-22,24-26,29-31,34-39,41-43H,8-9H2,1-2H3	[(2R,3S,4S,5R,6R)-5-acetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)OC(=O)C)O)O	-1.20000005	11650583	COCONUT:(CNP0266177);Natural Products:(UNPD60724);PubChem:(11650583);SuperNatural:(SN00353721)	3178498	711.17744	313.40515625	2248_sirius_2307	2307
-3444	1	1	1	1	0.31346991544970204	-92.81535497670035	0.9999999999999999	60.17619560351111	C11H19NO7	[M + H]+	PQTBFFDFWLSIFO	InChI=1S/C11H19NO7/c1-2-11(4-12,5-14)19-10-9(17)8(16)7(15)6(3-13)18-10/h6-10,13-17H,2-3,5H2,1H3	null	CCC(CO)(C#N)OC1C(C(C(C(O1)CO)O)O)O	-2.20000005	23658841	COCONUT:(CNP0302287);KNApSAcK:(31263);Natural Products:(UNPD58475);PubChem:(23658841);KEGG Mine	8592064530	278.12367	73.99890625	412_sirius_420	420
-3445	1	1	1	3	0.3134152485539519	-383.3928177328374	0.9366834170854272	59.00884478635767	C31H27NO9	[M + H]+	DGLRHSMWNDQLRR	InChI=1S/C31H27NO9/c1-35-20-8-7-15(11-23(20)37-3)25-26-18-13-22(36-2)19(33)14-21(18)41-31(34)28(26)32-10-9-16-17(27(25)32)12-24(38-4)30(40-6)29(16)39-5/h7-14,33H,1-6H3	null	COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)OC)OC)OC)OC	6.30000019	11628251	COCONUT:(CNP0316688);Natural Products:(UNPD76408);PubChem:(11628251)	2129922	558.17688	339.695	2615_sirius_2694	2694
-3446	1	1	1	1	0.313403132748774	-166.12718752771775	0.9999999999999999	74.68394140007307	C16H19NO3	[M + H]+	WHAAPCGHVWVUEX	InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)	Piperlonguminin	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.1220181	276752;5320621;24180653;24763329;24763330;88780278	COCONUT:(CNP0230795);HMDB:(30187);KNApSAcK:(42857);Natural Products:(UNPD218082 UNPD106998 UNPD193817 UNPD141179);PubChem:(276752 5320621 24180653 24763329 24763330 88780278);SuperNatural:(SN00324017 SN00156467 SN00374388);additional;PubChem class - bio and metabolites;MeSH:(5320621);Training Set;PubMed	20496478	274.14406	554.3327232163267	5563_sirius_5833	5833
-3447	1	1	1	1	0.31339115926939143	-118.299088765121	0.9999999999999999	43.93204286070295	C34H38N2O6	[M + H]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	571.28114	731.760997775793	9098_sirius_9718	9718
-3448	1	1	1	1	0.3133681314920402	-336.7851806214164	0.9999999999999999	53.573408372943405	C27H29NO10	[M + H]+	STQGQHZAVUOBTE	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3	Cerubidin	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O	0.786144674	2958;30323;125250;667417;151335;151540;153301;153753;153754;450686;3085107;3927086;5748660;7067174;6604373;12110161;12309094;12309097;12309099;12309103;12309105;12309108;12309109;12309111;12309112;12309113;12309116;12309118;12309120;9893112;19765010;16211936;22832413;22832414;23422433;42052109;40467139;40467141;40467143;40467145;45038773;45489015;44784715;49771316;44358939;49827464;51536970;51398303;53298589;57676192;58789985;58831557;58831567;59867604;58076487;66604980;68028949;69775500;69775503;67939052;70556422;70791141;73759868;71315193;92029381;118246605;124542670;124770843;122387762;129010236;134555886;133611885;133687910;134694624	HMDB:(14832);SuperNatural:(SN00003582 SN00003581 SN00336491 SN00003583 SN00309203 SN00327916 SN00003580 SN00381815);ZINC bio:(ZINC03830631 ZINC03830632 ZINC03830633 ZINC03830634 ZINC03917708 ZINC03995931);additional;HSDB:(20830-81-3);MeSH:(2958 30323 125250 153753 12309097 12309113);PubMed;NORMAN:(NS00003308);COCONUT:(CNP0049090 CNP0221000);KNApSAcK:(43440);Natural Products:(UNPD47703 UNPD100193 UNPD105685 UNPD183774);PubChem:(2958 30323 125250 667417 151335 151540 153301 153753 153754 450686 3085107 3927086 5748660 7067174 6604373 12110161 12309094 12309097 12309099 12309103 12309105 12309108 12309109 12309111 12309112 12309113 12309116 12309118 12309120 9893112 19765010 16211936 22832413 22832414 23422433 42052109 40467139 40467141 40467143 40467145 45038773 45489015 44784715 49771316 44358939 49827464 51536970 51398303 53298589 57676192 58789985 58831557 58831567 59867604 58076487 66604980 68028949 69775500 69775503 67939052 70556422 70791141 73759868 71315193 92029381 118246605 124542670 124770843 122387762 129010236 134555886 133611885 133687910 134694624);CHEBI:(41977 94798 94265 64677 91818);PubChem class - bio and metabolites;KEGG:(C01907);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13962)	121432958	528.18679	598.956875	6350_sirius_6694	6694
-3449	1	1	1	1	0.3132630340578481	-245.48552859163215	0.9989949748743717	20.480677048911577	C16H21NO9	[M + H]+	CGQCCRQISHOSGC	InChI=1S/C16H21NO9/c1-3-24-10-6-4-9(5-7-10)17(8(2)18)26-16-13(21)11(19)12(20)14(25-16)15(22)23/h4-7,11-14,16,19-21H,3H2,1-2H3,(H,22,23)	Phenacetin N-O-glucuronide	CCOC1=CC=C(C=C1)N(C(=O)C)OC2C(C(C(C(O2)C(=O)O)O)O)O	-0.200000003	172422;53720012;53462936	MeSH:(172422);PubChem:(172422 53720012 53462936);PubMed	70	372.12966	203.68625	882_sirius_907	907
-3450	1	1	3	3	0.3132220671304946	-156.1489930633317	0.9999999999999999	143.09858887296582	C39H60O5	[M + H]+	ZXBDMMYPYQQALX	InChI=1S/C39H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40H,3-4,9-10,15-16,21-22,27-36H2,1-2H3	Diacylglycerol(36:8)	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCC=CCC	10.1999998	53478167;134785906;138318019	COCONUT:(CNP0061809);HMDB:(7338);PubChem:(53478167 134785906 138318019);SuperNatural:(SN00217173);PubChem class - bio and metabolites	19922954	609.45195	991.3756249999999	12643_sirius_13628	13628
-3451	1	1	1	1	0.31321671713520044	-140.07981269543131	0.9999999999999999	58.0924951313693	C13H19NO2	[M + H]+	YHCVGGJYRMYIGG	InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3	3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one	CC(CN(C)C)C(=O)C1=CC(=CC=C1)OC	2.0999999	19360495;25146676;57363694;86306471	PubChem:(19360495 25146676 57363694 86306471);PubChem class - safety and toxic	67108866	222.14952	150.6087109375	601_sirius_615	615
-3452	1	1	1	1	0.313130609863831	-277.96378961287826	0.9979899497487437	36.63933525807976	C27H29N3O3	[M + H]+	UTWXDNZWMQAUKL	InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)	null	CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC=C4CC(=O)O	1.20000005	138811017	PubChem:(138811017);PubMed;PubChem class - bio and metabolites	16777282	444.22881	532.9412500000001	5126_sirius_5346	5346
-3453	1	1	1	1	0.31309424897664667	-47.21013133940805	0.9999999999999999	84.8229924797558	C15H20O	[M + H]+	YFZICPBAKZACEG	InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3	null	CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C	4.0	10976879;13192441;13192442;124356356	COCONUT:(CNP0293981);HMDB:(36589);KNApSAcK:(12761);Natural Products:(UNPD48609 UNPD146679);PubChem:(10976879 13192441 13192442 124356356);SuperNatural:(SN00264399 SN00346993);PubChem class - bio and metabolites;Training Set	19972122	217.15905	621.05875	6837_sirius_7228	7228
-3454	1	1	3	3	0.3130893615002596	-81.61848043699344	0.9999999999999999	89.76351208243528	C14H18O4	[M - H2O + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	233.1175	563.705625	5712_sirius_5992	5992
-3455	1	1	1	1	0.31307047058931736	-89.37052305856865	0.9999999999999999	148.13136887779694	C22H24O6	[M + H]+	GSKQYFVRKFBPNH	InChI=1S/C22H24O6/c1-12-13(2)22(16-5-7-17-20(10-16)26-11-25-17)28-21(12)15-6-8-18(27-14(3)23)19(9-15)24-4/h5-10,12-13,21-22H,11H2,1-4H3	null	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(=O)C)OC)C	4.0	11199967;102090523	COCONUT:(CNP0349155);Natural Products:(UNPD87001);PubChem:(11199967 102090523);SuperNatural:(SN00307771)	3178498	385.16511	704.3310761785508	8565_sirius_9135	9135
-3456	1	1	1	1	0.31284590275354146	-240.6750039229962	0.9999999999999999	54.787636030501815	C15H15NO4	[M + H]+	VGIFBSQQOUBLSS	InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20)	N-protocatechuoyltyramine	C1=CC(=CC=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O	1.96909654	44521377	COCONUT:(CNP0259662);Natural Products:(UNPD10545);PubChem:(44521377);SuperNatural:(SN00161107);MeSH:(44521377);PubMed	3178566	274.10802	448.346865234375	3873_sirius_3999	3999
-3457	1	1	2	2	0.3128162151745639	-54.99815894140634	0.9999999999999999	56.526337444338154	C14H16O11	[M - H2O + H]+	ILWDNUVZYSRINE	InChI=1S/C14H16O11/c1-23-5-2-4(12(19)20)3-6(7(5)15)24-14-10(18)8(16)9(17)11(25-14)13(21)22/h2-3,8-11,14-18H,1H3,(H,19,20)(H,21,22)	null	COC1=C(C(=CC(=C1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.800000012	131834397	HMDB:(128022);PubChem:(131834397);PubChem class - bio and metabolites	16777226	343.06685	104.6859375	580_sirius_593	593
-3458	1	1	1	1	0.31275503343031197	-112.10568438018247	0.9999999999999999	35.597234779206964	C19H21NO3	[M + H]+	FQXXSQDCDRQNQE	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3	Thebain	CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC	2.20000005	8270;932843;932845;408120;3690101;5566311;5321926;5324289;5390100;5421844;5421845;6566025;11001436;11278358;11865354;16408434;24795619;44658586;53813840;58665286;68336472;71752499;71752500;91104254;126538458;131705782;131706816;133687239	HMDB:(29378);SuperNatural:(SN00035320 SN00322878);ZINC bio:(ZINC00403600 ZINC00525470 ZINC03638253 ZINC66407652);additional;MeSH:(5324289);Plantcyc:(CPD-7710);PubMed;NORMAN:(NS00005833);COCONUT:(CNP0182162);KNApSAcK:(1924);Natural Products:(UNPD3244 UNPD119994);PubChem:(8270 932843 932845 408120 3690101 5566311 5321926 5324289 5390100 5421844 5421845 6566025 11001436 11278358 11865354 16408434 24795619 44658586 53813840 58665286 68336472 71752499 71752500 91104254 126538458 131705782 131706816 133687239);CHEBI:(59953 9519);PubChem class - bio and metabolites;KEGG:(C06173);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-7710)	121563518	312.16007	385.594375	3166_sirius_3258	3258
-3459	1	1	1	1	0.3126719310891203	-25.66931424832798	0.9999999999999999	51.92692417939319	C16H22O8	[M + H3N + H]+	SFLMUHDGSQZDOW	InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3	Coniferin	COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O	-0.330022097	73171;3496897;5843413;5280372;5316041;12303848;11602622;10427460;91895380;101216204;101216205;101216206;101216207;101909321;118355064	HMDB:(13682);SuperNatural:(SN00160972 SN00286454 SN00019786);ZINC bio:(ZINC13132552 ZINC37629282 ZINC37629284);additional;MeSH:(5280372);Plantcyc:(CPD-1777);PubMed;COCONUT:(CNP0400662);KNApSAcK:(2727);Natural Products:(UNPD220176 UNPD182808 UNPD194077 UNPD102080);PubChem:(73171 3496897 5843413 5280372 5316041 12303848 11602622 10427460 91895380 101216204 101216205 101216206 101216207 101909321 118355064);CHEBI:(16220);PubChem class - bio and metabolites;KEGG:(C00761);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1777)	87746942	360.16582	207.09234375	898_sirius_923	923
-3460	1	1	1	1	0.31261185163563066	-119.72897901628052	0.9999999999999999	52.12489568765248	C17H17NO3	[M + H]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	284.12872	464.4868266558648	4073_sirius_4215	4215
-3461	1	1	1	1	0.3125801445814649	-78.54465963561371	0.9999999999999999	135.46365392336656	C22H35NO	[M + H]+	DSXKRJBQUCPJOW	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24)	null	CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	6.33066273	""	COCONUT:(CNP0173757);Natural Products:(UNPD210908 UNPD124854);SuperNatural:(SN00245715)	3178496	330.27965	931.3673881211503	11735_sirius_12594	12594
-3462	1	1	1	1	0.3124919379533409	-262.3122399392191	0.9999999999999999	108.36401835978975	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22745	903.8956250000001	11290_sirius_12099	12099
-3463	1	1	1	1	0.31241294155296634	-148.7305442521075	0.9999999999999999	153.8609803046613	C16H23NO	[M + H]+	QOXZXLACXKHLIF	InChI=1S/C16H23NO/c1-2-6-15(7-3-1)16(8-4-5-9-16)14-17-10-12-18-13-11-17/h1-3,6-7H,4-5,8-14H2	4-[(1-phenylcyclopentyl)methyl]morpholine	C1CCC(C1)(CN2CCOCC2)C3=CC=CC=C3	3.20000005	3063890	PubChem:(3063890);PubChem class - safety and toxic	67108866	246.18532	712.215566221546	8753_sirius_9335	9335
-3464	1	1	1	1	0.31225527546692944	-290.4233674948406	0.9999999999999999	41.947926042376785	C19H27NO5	[M - H2O + H]+	RELHWUQXUWWMDJ	InChI=1S/C19H27NO5/c1-22-15-7-14(8-16(11-15)23-2)10-19(21)20-6-5-13-3-4-17-18(9-13)25-12-24-17/h3-4,9,14-16H,5-8,10-12H2,1-2H3,(H,20,21)	null	COC1CC(CC(C1)OC)CC(=O)NCCC2=CC3=C(C=C2)OCO3	2.76169562	""	COCONUT:(CNP0037039);SuperNatural:(SN00141773 SN00141774 SN00141772)	3145728	332.18638	453.00359375000005	3935_sirius_4068	4068
-3465	1	1	1	1	0.31219474546574144	-416.11313530573887	0.9999999999999999	54.86488506948446	C40H44N2O7	[M + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	665.3229	840.089375	10421_sirius_11164	11164
-3466	1	1	1	1	0.31217600777071636	-47.29999077077005	0.9999999999999999	57.113723672955295	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04981	487.9477191734314	4371_sirius_4533	4533
-3467	1	1	1	1	0.312164045533425	-180.94414453445484	0.9999999999999999	45.885666240744584	C23H23NO5	[M + H]+	JUPBSBFFEQUASD	InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25)	3,4-dimethoxy-N-[2-(3-phenoxyphenoxy)ethyl]benzamide	COC1=C(C=C(C=C1)C(=O)NCCOC2=CC(=CC=C2)OC3=CC=CC=C3)OC	4.30000019	4065417	COCONUT:(CNP0310874);Training Set;PubChem:(4065417);PubMed	2113602	394.16592	590.92875	6270_sirius_6611	6611
-3468	1	1	1	1	0.31206839210112286	-214.1758277910903	0.9999999999999999	77.46661132256152	C24H37NO4	[M + H]+	XUZVCGMBHIPIFK	InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h7-8,15-18,22,26H,2-6,9-14,19H2,1H3,(H,25,27)(H,28,29)	null	CCCCCCC=CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.5999999	10739937	COCONUT:(CNP0333437);Natural Products:(UNPD119049);PubChem:(10739937);SuperNatural:(SN00251334)	3178498	404.27988	817.8876953125	10157_sirius_10881	10881
-3469	1	1	1	2	0.312011932249726	-300.9735183013605	0.956281407035176	45.2195384524597	C23H29NO9	[M + H]+	KCPRJVDBLLJBMF	InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)	(2S,3S,4S,5R)-6-[[(4aR,7S,7aR)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(CC4)O	-2.0	9981840;53987586;60086509;60086510;101528813;131769964;131769965;136212981	HMDB:(60820 60821);PubChem:(9981840 53987586 60086509 60086510 101528813 131769964 131769965 136212981);PubMed	74	464.19226	419.67937500000005	3518_sirius_3633	3633
-3470	1	6	1	4	0.31200266495180873	-175.67145039501972	0.010050251256281407	19.500048508356965	C22H29NO	[M + Na]+	TUAHCFGPNCKWTE	InChI=1S/C22H29NO/c1-2-13-22(18-24,14-17-23-15-6-3-7-16-23)21-12-8-10-19-9-4-5-11-20(19)21/h4-5,8-12,18H,2-3,6-7,13-17H2,1H3	2-naphthalen-1-yl-2-(2-piperidin-1-ylethyl)pentanal	CCCC(CCN1CCCCC1)(C=O)C2=CC=CC3=CC=CC=C32	5.0999999	99698	PubChem:(99698);PubChem class - safety and toxic	67108866	346.21311	309.95390625	2209_sirius_2267	2267
-3471	1	1	1	1	0.31186866037828437	-57.98690622383345	0.9999999999999999	48.4818475437866	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04978	548.2552798461913	5423_sirius_5672	5672
-3472	1	1	1	1	0.31178283972162874	-311.98805967340024	0.9999999999999999	65.99508353571503	C26H33NO3	[M + H]+	MZNYKIXDEPFZJF	InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)	Rel-Endiandramide B	CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6	5.5999999	54669854;56658431	COCONUT:(CNP0099466);PubChem:(54669854 56658431);PubMed;CHEBI:(69318)	2097250	408.25387	891.9168749999999	11111_sirius_11897	11897
-3473	1	1	1	1	0.3117401358649157	-140.01585373545416	0.9999999999999999	44.82788594595289	C16H18N2O3	[M + H]+	GCEWZHZOKCEERL	InChI=1S/C16H18N2O3/c1-20-14-6-5-12(10-15(14)21-2)7-9-18-16(19)13-4-3-8-17-11-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)	Oprea1_026334	COC1=C(C=C(C=C1)CCNC(=O)C2=CN=CC=C2)OC	2.0	2168362	COCONUT:(CNP0395377);PubChem:(2168362);SuperNatural:(SN00064004);PubMed;ZINC bio:(ZINC02765638)	3153986	287.13949	381.3	3109_sirius_3200	3200
-3474	1	1	1	1	0.31172276172214886	-276.8503981108293	0.9507537688442212	29.560352963509086	C36H35N3O4	[M + H]+	WCJXONGEWJNZQV	InChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)	N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(CNC(=O)C)NC4=CC=CC=C4C(=O)C5=CC=CC=C5	7.5999999	11635549	PubChem:(11635549);PubMed;PubChem class - bio and metabolites	16777282	574.27135	643.9082812500001	7361_sirius_7807	7807
-3475	1	3	1	1	0.3116481585306532	-345.45768573104544	0.9989949748743717	50.01608339522627	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.2493	537.78646484375	5244_sirius_5476	5476
-3476	1	1	1	1	0.31162739938760403	-163.27013202304997	0.9999999999999999	157.2544029661684	C38H60O5	[M + Na]+	JKDKWICYSPHZGM	InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)	null	CCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	10.0	12097013	COCONUT:(CNP0406659);KNApSAcK:(19714);Natural Products:(UNPD149810);PubChem:(12097013);SuperNatural:(SN00355573)	3178514	619.4315	843.6324999999999	10468_sirius_11211	11211
-3477	1	1	1	1	0.3116143268175619	-185.79687001765737	0.9999999999999999	58.815779342421386	C15H17NO4	[M + H]+	OPJGBIZKNKLMSX	InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3	Diacetoacetato-o-toluidide	CC1=CC=CC=C1N(C(=O)CC(=O)C)C(=O)CC(=O)C	1.10000002	99552	PubChem:(99552);NORMAN:(NS00036750)	262146	276.1235	448.85869995117184	3881_sirius_4007	4007
-3478	1	1	1	1	0.31151226564285134	-105.7329032036651	0.9999999999999999	111.4138583153527	C14H16O4	[M + H]+	VUQDDBFLZLQVBH	InChI=1S/C14H16O4/c1-8(15)10-7-11(17-4)13-9(12(10)16)5-6-14(2,3)18-13/h5-7,16H,1-4H3	Ethanone, 1-(5-hydroxy-8-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-	CC(=O)C1=CC(=C2C(=C1O)C=CC(O2)(C)C)OC	2.70000005	71393569	COCONUT:(CNP0220739);Natural Products:(UNPD132933);PubChem:(71393569);SuperNatural:(SN00309666)	3178498	249.11218	578.52568359375	5986_sirius_6301	6301
-3479	1	1	3	3	0.31130752739862705	-54.84406433016777	0.9999999999999999	149.46553409733042	C23H30O7	[M - H4O2 + H]+	BOOJOCPSPIGHAM	InChI=1S/C23H30O7/c1-25-18-7-6-14(9-19(18)26-2)8-16-13-30-22(17(16)12-24)15-10-20(27-3)23(29-5)21(11-15)28-4/h6-7,9-11,16-17,22,24H,8,12-13H2,1-5H3	null	COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)OC	3.0	14655032	COCONUT:(CNP0107562);Natural Products:(UNPD1155 UNPD161466);PubChem:(14655032);SuperNatural:(SN00389896 SN00236176)	3178498	383.18591	537.9300000000001	5243_sirius_5475	5475
-3480	1	1	1	1	0.3112904316066239	-349.5987303976352	0.9999999999999999	98.68759532810614	C26H35NO4	[M + H]+	PEKCMKQLYHFDRC	InChI=1S/C26H35NO4/c1-20(28)27(18-21-11-12-23(29-4)24(17-21)30-5)15-13-26(22-9-7-6-8-10-22)14-16-31-25(2,3)19-26/h6-12,17H,13-16,18-19H2,1-5H3	Oprea1_199099	CC(=O)N(CCC1(CCOC(C1)(C)C)C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC	4.19999981	1119828;1119829;3129830	COCONUT:(CNP0365021);PubChem:(1119828 1119829 3129830);SuperNatural:(SN00048606 SN00048605);ZINC bio:(ZINC00856838 ZINC00856839)	3153922	426.26463	860.8775390625	10693_sirius_11459	11459
-3481	1	1	1	1	0.31118980935731133	-178.02477373467684	0.9999999999999999	54.77536158284834	C20H25NO2	[M + H]+	QNMKSVIJUVXRII	InChI=1S/C20H25NO2/c1-17(16-21-14-8-3-9-15-21)22-19-12-6-7-13-20(19)23-18-10-4-2-5-11-18/h2,4-7,10-13,17H,3,8-9,14-16H2,1H3	1-[2-(2-phenoxyphenoxy)propyl]piperidine	CC(CN1CCCCC1)OC2=CC=CC=C2OC3=CC=CC=C3	4.69999981	211570	PubChem:(211570);PubChem class - safety and toxic	67108866	312.19612	624.338046875	6916_sirius_7312	7312
-3482	1	1	1	1	0.3111504412206785	-92.37788619157227	0.9989949748743717	76.65210410764143	C17H24O10	[M + H]+	WNRIBPSKHRJWFY	InChI=1S/C17H24O10/c1-23-8-3-7(15-11(6-19)25-15)4-9(24-2)16(8)27-17-14(22)13(21)12(20)10(5-18)26-17/h3-4,10-15,17-22H,5-6H2,1-2H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(O3)CO	-1.5	11760882;73089466;101249251;125040656;125040657;125040658;125040659	COCONUT:(CNP0261139);Natural Products:(UNPD67081);PubChem:(11760882 73089466 101249251 125040656 125040657 125040658 125040659);SuperNatural:(SN00161570);KEGG Mine	8593113090	389.14529	231.575	1126_sirius_1156	1156
-3483	1	1	2	2	0.3111302501873941	-83.11614102482915	0.9999999999999999	72.71173035865034	C12H20O10	[M - H2O + H]+	ILLZAAKBNPACJI	InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2	D-Galactose, 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	-4.5999999	164618;3037029;21872861;25090753;50918855;100992081;129850836	MeSH:(164618);PubChem:(164618 3037029 21872861 25090753 50918855 100992081 129850836);PubMed	70	307.103	339.54173881530767	2621_sirius_2700	2700
-3484	1	2	1	2	0.31107282672136294	-79.65320073812774	0.9653266331658293	13.48908192343983	C18H26O10	[M + Na]+	NJMQSVWMCODQIP	InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol	C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O	-2.29999995	14079044;14079045	SuperNatural:(SN00029891 SN00392768);ZINC bio:(ZINC31166343);additional;Plantcyc:(CPD-14739);PubMed;COCONUT:(CNP0163804);KNApSAcK:(31877);Natural Products:(UNPD100773 UNPD44842 UNPD128037);PubChem:(14079044 14079045);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14739)	20637778	425.14207	251.97956959415228	1342_sirius_1376	1376
-3485	1	1	1	1	0.31104381347726806	-34.53023933749563	0.9999999999999999	57.87991870877512	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29514	1008.243522014618	12834_sirius_13842	13842
-3486	1	1	2	2	0.31099018542780477	-70.63913316783257	0.9999999999999999	72.54922099339369	C12H14O5	[M + H]+	YTFVRYKNXDADBI	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)	bmse010224	COC1=CC(=CC(=C1OC)OC)C=CC(=O)O	1.77656507	7021;1715137;1715138;735755;5566313;20982155	HMDB:(2511 124869);SuperNatural:(SN00290442 SN00001132 SN00157639);ZINC bio:(ZINC00152561 ZINC05958493);additional;MeSH:(735755);PubMed;NORMAN:(NS00039362);COCONUT:(CNP0055041 CNP0111810);Natural Products:(UNPD30993);PubChem:(7021 1715137 1715138 735755 5566313 20982155);CHEBI:(566519 58949);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677810286	239.09163	248.39249999999998	1303_sirius_1337	1337
-3487	1	1	1	1	0.31088103933359923	-285.3762602966835	0.9999999999999999	63.59159637970017	C27H29NO6	[M + H]+	RTMVTUCYTPWNOV	InChI=1S/C27H29NO6/c1-16(2)15-33-20-6-7-21-17(3)22(27(30)34-23(21)12-20)13-26(29)28-9-8-18-10-24(31-4)25(32-5)11-19(18)14-28/h6-7,10-12H,1,8-9,13-15H2,2-5H3	3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	3.9000001	16409471	COCONUT:(CNP0393836);PubChem:(16409471);SuperNatural:(SN00079160);ZINC bio:(ZINC08765391)	3153922	464.20758	650.9978125	7502_sirius_7956	7956
-3488	1	1	1	1	0.310859420244519	-126.00017004441622	0.9999999999999999	163.02147523497445	C19H24O3	[M + H]+	GQRLRYVNRMCWPQ	InChI=1S/C19H24O3/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12(10-20)18(19)22/h3,5,8,10,12,15-18,21-22H,2,4,6-7,9H2,1H3	16-Formylestradiol	CC12CCC3C(C1CC(C2O)C=O)CCC4=C3C=CC(=C4)O	3.44699001	68537;22892981;53852272;59916989;87181214	MeSH:(68537);PubChem:(68537 22892981 53852272 59916989 87181214);PubMed	70	301.18041	794.3809765625001	9904_sirius_10603	10603
-3489	1	1	1	1	0.3108471197462831	-244.24450134163277	0.9999999999999999	111.41878414493056	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22743	718.8743749999999	8879_sirius_9475	9475
-3490	1	1	1	1	0.3107034281624144	-86.20769841544411	0.9999999999999999	74.15179987119487	C25H32O8	[M + H3N + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	478.2439	921.5006249999999	11587_sirius_12433	12433
-3491	1	1	1	1	0.31064275078654097	-35.98925727484075	0.9999999999999999	57.65947307805009	C18H19NO5	[M + H]+	VJSCHQMOTSXAKB	InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)	Cis-N-Feruloyloctopamine	COC1=C(C=CC(=C1)C=CC(=O)NCC(C2=CC=C(C=C2)O)O)O	1.93610346	10042201;11151622;24096391;68976271;68976272;68976273;74178121	HMDB:(32805 136405);SuperNatural:(SN00304762 SN00003525 SN00003524);ZINC bio:(ZINC03819459 ZINC03819461);additional;MeSH:(24096391);PubMed;COCONUT:(CNP0234679);KNApSAcK:(35344);Natural Products:(UNPD99898 UNPD163616 UNPD230661 UNPD158015);PubChem:(10042201 11151622 24096391 68976271 68976272 68976273 74178121);CHEBI:(67373);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439294	330.13409	360.62066135406496	2885_sirius_2970	2970
-3492	1	1	1	1	0.31058635195204876	-167.9609537337445	0.9999999999999999	32.52161614003776	C38H76N2O2	[M + H]+	RKISUIUJZGSLEV	InChI=1S/C38H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39-35-36-40-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)	Acrawax C	CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC	15.6999998	8044	NORMAN:(NS00009100);COCONUT:(CNP0353780);Natural Products:(UNPD38893);PubChem class - food;PubChem:(8044);SuperNatural:(SN00382480);HSDB:(110-30-5);MeSH:(8044);PubChem class - safety and toxic;PubMed	204767814	593.5989	1035.29015663147	13069_sirius_14102	14102
-3493	1	1	1	1	0.3105343615154789	-194.33099458173274	0.9999999999999999	41.31707890796812	C19H22N2O4	[M + Na]+	PYVNJYHJVKTEIL	InChI=1S/C19H22N2O4/c22-16-10-4-2-8-14(16)18(24)20-12-6-1-7-13-21-19(25)15-9-3-5-11-17(15)23/h2-5,8-11,22-23H,1,6-7,12-13H2,(H,20,24)(H,21,25)	N,N''-1,5-Pentanediylbis(2-hydroxybenzamide)	C1=CC=C(C(=C1)C(=O)NCCCCCNC(=O)C2=CC=CC=C2O)O	3.5999999	3076079	PubChem:(3076079);PubChem class - safety and toxic	67108866	365.14761	533.88623046875	5156_sirius_5380	5380
-3494	1	1	1	1	0.3104249631901478	-240.5190904543869	0.9999999999999999	30.697237329676543	C24H35NO4	[M + H]+	UKPHXKTZKORVBO	InChI=1S/C24H35NO4/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)24(17,22)23(29)25-18/h10-11,13,16-18,20,22,27H,6-9,12H2,1-5H3,(H,25,29)	null	CC1C2C(NC(=O)C23C(C=C(CCCC(=O)C(CC3=O)O)C)C=C1C)CC(C)C	2.5	139587689	COCONUT:(CNP0154065);Natural Products:(UNPD214184);PubChem:(139587689)	2129922	402.2646	880.5174999999999	10957_sirius_11733	11733
-3495	1	1	1	1	0.31008262899952543	-178.57472055912234	0.9999999999999999	30.087576007984204	C16H17NO5	[M + H]+	PCANYBSLNLPERI	InChI=1S/C16H17NO5/c1-11(18)17-14-10-12(5-8-15(19)21-2)4-6-13(14)7-9-16(20)22-3/h4-10H,1-3H3,(H,17,18)	methyl 3-[3-acetamido-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate	CC(=O)NC1=C(C=CC(=C1)C=CC(=O)OC)C=CC(=O)OC	1.70000005	2749813;5704983	COCONUT:(CNP0104002);PubChem:(2749813 5704983);SuperNatural:(SN00123794);ZINC bio:(ZINC03845227)	3153922	304.11836	520.3924999999999	4872_sirius_5076	5076
-3496	1	1	1	1	0.31006492147107845	-295.5528134381343	0.9999999999999999	57.538806771909705	C31H35NO7	[M + H]+	ODIAIUWOWINAIG	InChI=1S/C31H35NO7/c1-4-6-7-17-39-25-15-12-22(19-26(25)36-3)28-27(29(33)21-10-13-23(14-11-21)37-16-5-2)30(34)31(35)32(28)20-24-9-8-18-38-24/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione	CCCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCC)O)C(=O)C(=O)N2CC4=CC=CO4)OC	6.0999999	3865496;5942332;16429091;27301275;27301277	PubChem:(3865496 5942332 16429091 27301275 27301277);PubChem class - safety and toxic	67108866	534.249	470.9981145220995	4146_sirius_4291	4291
-3497	1	1	1	1	0.31005158715658454	-153.13108161206	0.9999999999999999	70.91513506428953	C23H32O13	[M + H3N + H]+	PXTKLURNBXNWCI	InChI=1S/C23H32O13/c1-23(31,9-16(25)26)10-17(27)34-6-4-5-12-7-13(32-2)21(14(8-12)33-3)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24,28-31H,6,9-11H2,1-3H3,(H,25,26)	null	CC(CC(=O)O)(CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.504948795	""	COCONUT:(CNP0296123);Natural Products:(UNPD166430);SuperNatural:(SN00311865)	3178496	534.2189	370.5440625	3008_sirius_3096	3096
-3498	1	1	1	1	0.30971547314798964	-106.16427556595877	0.9999999999999999	26.791461303074513	C21H32O10	[M + Na]+	HCLCMXGQPIHMSN	InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3	null	CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O	-0.899999976	51136356;102114381	COCONUT:(CNP0086780);Training Set;PubChem:(51136356 102114381)	2113538	467.18969	201.65875	870_sirius_895	895
-3499	1	1	1	1	0.3095608313658614	-232.9136153801034	0.9999999999999999	48.201162236423755	C25H34O8	[M - H2O + H]+	KDQGRLNHKIGLNJ	InChI=1S/C25H34O8/c26-15-21-22(29)23(30)24(31)25(33-21)32-20-13-8-16(9-14-20)3-1-2-4-18(27)10-5-17-6-11-19(28)12-7-17/h6-9,11-14,18,21-31H,1-5,10,15H2	null	C1=CC(=CC=C1CCC(CCCCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	3.07300878	10253797	COCONUT:(CNP0296781);Natural Products:(UNPD105610);PubChem:(10253797);SuperNatural:(SN00314349)	3178498	445.2225	640.8499999999999	7295_sirius_7733	7733
-3500	1	1	1	1	0.3095053479422676	-183.9865932708641	0.677386934673367	62.60662820699067	C16H14N2O3	[M + H]+	HSRUZXHIEFFBHR	InChI=1S/C16H14N2O3/c1-20-13-7-6-9(8-11(13)17)16-14(18)15(19)10-4-2-3-5-12(10)21-16/h2-8H,17-18H2,1H3	3,3''-Diamino-4''-methoxyflavone	COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)N)N	2.0	154850	PubChem:(154850);PubChem class - safety and toxic	67108866	283.1083	243.12264892578125	1242_sirius_1274	1274
-3501	1	1	1	1	0.3094960878673565	-125.96199320395003	0.9999999999999999	170.9304502320974	C16H28O4	[M - H2O + H]+	VAEJVKIWYRYFDG	InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)	null	CCCCC(C#CC(CCCCCCCC(=O)O)O)O	3.0	24800368	COCONUT:(CNP0298076);KNApSAcK:(39252);Natural Products:(UNPD53829);PubChem:(24800368)	2129938	267.19587	573.0308984375	5851_sirius_6145	6145
-3502	1	1	1	1	0.3094691070670555	-60.16921836373143	0.9999999999999999	41.50292105204464	C16H15NO2	[M + H]+	ISBOAERTDPBEOC	InChI=1S/C16H15NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)	N-(1-oxo-1-phenylpropan-2-yl)benzamide	CC(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.0	2751580;7054941;7054942;71360103;135050800;135050819	COCONUT:(CNP0158755);PubChem:(2751580 7054941 7054942 71360103 135050800 135050819);SuperNatural:(SN00125157 SN00125158);ZINC bio:(ZINC03846885 ZINC03846886)	3153922	254.11738	528.6833541197626	5015_sirius_5225	5225
-3503	1	1	1	1	0.3094617029035765	-93.4089211303059	0.9999999999999999	71.19495013132655	C18H15NO4	[M + H]+	DCWZBQMWCAMEEF	InChI=1S/C18H15NO4/c1-21-13-6-4-5-9-10(13)7-12-15-11(18(20)19-12)8-14(22-2)17(23-3)16(9)15/h4-8H,1-3H3,(H,19,20)	null	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3OC)OC	3.20000005	10859838	COCONUT:(CNP0312639);Natural Products:(UNPD7096);PubChem:(10859838);SuperNatural:(SN00307774)	3178498	310.10783	629.0162391145527	7016_sirius_7421	7421
-3504	1	1	1	1	0.3094301177805547	-193.9389021699929	0.9999999999999999	45.757750271753345	C19H25NO4	[M + H]+	TWNILEJSESZZDB	InChI=1S/C19H25NO4/c1-21-16-7-5-14(11-18(16)23-3)9-10-20-13-15-6-8-17(22-2)19(12-15)24-4/h5-8,11-12,20H,9-10,13H2,1-4H3	N-(3,4-Dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine	COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OC)OC)OC	3.0999999	592107;7026387	COCONUT:(CNP0201996);Natural Products:(UNPD121378);PubChem:(592107 7026387);SuperNatural:(SN00315401);ZINC bio:(ZINC02734517)	3186690	332.18615	580.0921453475953	6023_sirius_6344	6344
-3505	1	1	1	1	0.3094172769799682	-172.84273145596288	0.9999999999999999	226.8799894779872	C27H22O6	[M + H]+	TWWZIQPFPUBQKO	InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3	[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] 3-phenylprop-2-enoate	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC	5.30000019	1522945;1522946	COCONUT:(CNP0210318);PubChem:(1522945 1522946);SuperNatural:(SN00050349);ZINC bio:(ZINC01448052)	3153922	443.1494	599.5550000000001	6372_sirius_6717	6717
-3506	1	2	1	1	0.3093926516818482	-352.78518859419825	0.9999999999999999	30.262587653196245	C25H33NO7	[M + H]+	SAANZVCQYKZGTF	InChI=1S/C25H33NO7/c1-32-23-13-16(4-7-21(23)29)2-5-18(27)15-19(28)6-3-17-12-22(30)25(31)24(14-17)33-20-8-10-26-11-9-20/h4,7,12-14,19-20,26,28-31H,2-3,5-6,8-11,15H2,1H3/p+1	null	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OC3CC[NH2+]CC3)O)O)O)O	0.0	""	COCONUT:(CNP0095790 CNP0230828);SuperNatural:(SN00175891)	3145728	460.23406	680.4950000000001	8115_sirius_8633	8633
-3507	1	1	1	1	0.30939100948676224	-265.9664703560311	0.9999999999999999	69.20384911645561	C25H29NO7	[M + H]+	ZPKJPOAILUYTMI	InChI=1S/C25H29NO7/c1-15-14-16(10-11-18(15)31-3)22(27)20-21(17-8-6-9-19(32-4)24(17)33-5)26(12-7-13-30-2)25(29)23(20)28/h6,8-11,14,21,27H,7,12-13H2,1-5H3	5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=C(C(=CC=C3)OC)OC)O)OC	3.4000001	2918951;5734884;41004241;41004242;98349303;98349305	PubChem:(2918951 5734884 41004241 41004242 98349303 98349305);COCONUT:(CNP0342265)	2097154	456.20211	573.8534375	5871_sirius_6169	6169
-3508	1	1	1	1	0.3092751803279763	-363.71823928517796	0.9999999999999999	116.14351811469136	C22H33NO2	[M + H]+	MEPKCGBXYVZXCP	InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)23-19-18-20-14-16-21(24)17-15-20/h10-17,24H,2-9,18-19H2,1H3,(H,23,25)	null	CCCCCCCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O	6.80000019	129637577	COCONUT:(CNP0259873);Natural Products:(UNPD172021);PubChem:(129637577)	2129922	344.2583	752.1775	9404_sirius_10055	10055
-3509	1	1	1	1	0.30906773531990284	-194.16182310904048	0.9974874371859296	36.45424554035581	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11589	551.6121875	5506_sirius_5768	5768
-3510	1	1	1	1	0.30901329505660374	-118.243237437689	0.9999999999999999	92.14014070442835	C9H15NO5	[M + H]+	JJVPSBMKPFLOJL	InChI=1S/C9H15NO5/c1-3-5(4-2)7(11)10-6(8(12)13)9(14)15/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)	2-(2-ethylbutanoylamino)propanedioate	CCC(CC)C(=O)NC(C(=O)O)C(=O)O	0.699999988	18424121;21751412;91872674	MeSH:(21751412);PubChem:(18424121 21751412 91872674);PubMed	70	218.10283	270.12055908203126	1597_sirius_1638	1638
-3511	1	1	1	1	0.3089223520642188	-38.861896714868436	0.9999999999999999	96.59304297392069	C22H28O5	[M + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	373.20132	611.6099999999999	6651_sirius_7022	7022
-3512	1	1	2	2	0.3089202019712976	-23.5768570186688	0.9999999999999999	89.0875474619952	C12H18O5	[M - H2O + H]+	SNDFRVPKIVPGED	InChI=1S/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3	Kmeriol	COC1=CC(=CC(=C1OC)OC)CC(CO)O	1.30967832	129913;71380746;92286583	COCONUT:(CNP0237017);Natural Products:(UNPD4407);PubChem:(129913 71380746 92286583);MeSH:(129913);Training Set;PubMed	2146374	225.11251	653.016875	7527_sirius_7981	7981
-3513	1	2	1	2	0.3089201399216617	-251.99760724408176	0.02964824120603015	42.7895616615062	C28H25N5O2	[M + Na]+	WIYFOBPFBNWFQQ	InChI=1S/C28H25N5O2/c29-25-22(27(34)30-16-14-20-9-3-1-4-10-20)19-23-26(31-24-13-7-8-17-32(24)28(23)35)33(25)18-15-21-11-5-2-6-12-21/h1-13,17,19,29H,14-16,18H2,(H,30,34)	Oprea1_337506	C1=CC=C(C=C1)CCNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCC5=CC=CC=C5	3.4000001	3596601	PubChem:(3596601);PubChem class - safety and toxic	67108866	486.1895	687.3453125	8253_sirius_8795	8795
-3514	1	1	1	1	0.30884975952278454	-284.0008966450862	0.9999999999999999	90.19420996044097	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24925	580.7085766601563	6056_sirius_6383	6383
-3515	1	1	1	1	0.30873247721582575	-38.43860045233896	0.9999999999999999	48.7344787146983	C12H27NO	[M + H]+	MPAAOFPXSRXQGX	InChI=1S/C12H28NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h14H,4-12H2,1-3H3/q+1	decyl-hydroxy-dimethylazanium	CCCCCCCCCC[N+](C)(C)O	4.30000019	444959	PubChem:(444959);PubChem class - bio and metabolites	16777218	202.21688	532.9939013671875	5150_sirius_5374	5374
-3516	1	1	1	1	0.3087232219983726	-12.999758349557826	0.9999999999999999	98.2866991678678	C30H26O12	[M + H]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	579.15055	298.9909394513443	2032_sirius_2087	2087
-3517	1	1	4	4	0.3086523988660445	-37.609139721449274	0.9999999999999999	114.4076684191888	C23H30O7	[M + H3N + H]+	KKEKLEUWEJUCRA	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3	(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	10669698;14018327;10477119;25751148;25751149	COCONUT:(CNP0320712);HMDB:(30828);KNApSAcK:(46357);Natural Products:(UNPD114124 UNPD52715);PubChem:(10669698 14018327 10477119 25751148 25751149);SuperNatural:(SN00019870 SN00019869 SN00019871 SN00019872);ZINC bio:(ZINC13311420 ZINC13311422 ZINC13311424 ZINC13311426);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	436.23345	575.7025	5930_sirius_6234	6234
-3518	1	1	1	1	0.3086360797908373	-222.6171548103316	0.9999999999999999	110.77256508145061	C19H21NO5	[M + H]+	OLATZDOEOPQUNF	InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)	CBMicro_043674	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC(=C(C=C2)OC)OC)OC	3.36134076	1684024;777528;777530	COCONUT:(CNP0009767);Training Set;PubChem:(1684024 777528 777530);PubMed	2113602	344.14976	597.084375	6333_sirius_6677	6677
-3519	1	1	1	1	0.30845904660132917	-155.85000677716496	0.9999999999999999	70.94938292810194	C17H20O9	[M + H]+	VYUUBUGZYHFOPM	InChI=1S/C17H20O9/c1-9(18)24-8-12-14(21)15(22)16(23)17(25-12)26-13(20)7-4-10-2-5-11(19)6-3-10/h2-7,12,14-17,19,21-23H,8H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC(=O)C=CC2=CC=C(C=C2)O)O)O)O	-0.0499670282	""	COCONUT:(CNP0124548);Natural Products:(UNPD216760)	2129920	369.11869	332.92453125	2520_sirius_2594	2594
-3520	1	5	1	5	0.30842087695926845	-134.32791586824445	0.036180904522613064	20.9310761026234	C20H14O2S	[M + H]+	HGYMQZVPTMKXGI	InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H	2-Naphthol,1''-thiodi-	C1=CC=C2C(=C1)C=CC(=C2SC3=C(C=CC4=CC=CC=C43)O)O	5.80000019	86951	NORMAN:(NS00025608);PubChem class - safety and toxic;PubChem:(86951);PubMed	67371074	319.07781	451.79876953125	3911_sirius_4042	4042
-3521	1	1	1	2	0.30815458785255184	-259.30250666063074	0.9793969849246231	65.66615795525877	C28H46O23	[M - H2O + H]+	DZWSEVGKERHGEZ	InChI=1S/C28H46O23/c1-6-10(31)13(34)15(36)25(46-6)49-21-12(33)8(30)4-45-28(21)48-18-9(5-43-24(41)17(18)38)47-27-20(11(32)7(29)3-44-27)50-26-16(37)14(35)19(42-2)22(51-26)23(39)40/h6-22,24-38,41H,3-5H2,1-2H3,(H,39,40)	Fuco-4-O-methylglucuronoxylan	CC1C(C(C(C(O1)OC2C(C(COC2OC3C(COC(C3O)O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C(=O)O)OC)O)O)O)O)O)O)O	-8.0	3083252	MeSH:(3083252);PubChem:(3083252);PubMed	70	733.24084	75.7825	481_sirius_491	491
-3522	1	1	1	1	0.30803800882387633	-28.609004497748508	0.9999999999999999	105.46900131336562	C30H24O12	[M + H]+	NSEWTSAADLNHNH	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2	Procyanidin A2	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O	2.4000001	124025;5089889;5281710;6325839;9872976;9877144;9938091;13556387;10415767;15983788;44566944;44460468;59904192;71511193;71012040;71122402;76955682;89909462;101165393;101181684;101693861;101376376;101488387;122400215;122400216;124143697;124164735;134715108;138112434;137706060;138857802	HMDB:(37655 37656 37657 38716);SuperNatural:(SN00168138 SN00356828 SN00399648 SN00374365 SN00236485 SN00305557 SN00392868 SN00384284);additional;MeSH:(124025 5281710 6325839 9872976 44460468 134715108 137706060 138112434 138857802);PubMed;COCONUT:(CNP0165094);KNApSAcK:(2934);Natural Products:(UNPD65325 UNPD152515 UNPD121397 UNPD102575 UNPD140356 UNPD22343 UNPD89300 UNPD53748 UNPD125398);PubChem:(124025 5089889 5281710 6325839 9872976 9877144 9938091 13556387 10415767 15983788 44566944 44460468 59904192 71511193 71012040 71122402 76955682 89909462 101165393 101181684 101693861 101376376 101488387 122400215 122400216 124143697 124164735 134715108 138112434 137706060 138857802);CHEBI:(28472);PubChem class - bio and metabolites;KEGG:(C10237);Training Set	20496766	577.13531	330.5268850708008	2485_sirius_2559	2559
-3523	1	1	1	1	0.3080208305060112	-110.22758213683139	0.9989949748743717	21.67360155520992	C17H22O10	[M + Na]+	KKLWTTVTWMTNBP	InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)	1-Sinapoyl-D-glucose	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC(=O)O	-0.417292595	439847;4477332;6121909;5280550;25102044;25244357;57002673;69969436;69969437;69970473;69278899;101354884;137918197	COCONUT:(CNP0137124);KNApSAcK:(11172);Natural Products:(UNPD211976 UNPD219265 UNPD5106 UNPD195131);PubChem:(439847 4477332 6121909 5280550 25102044 25244357 57002673 69969436 69969437 69970473 69278899 101354884 137918197);SuperNatural:(SN00269242 SN00272776);CHEBI:(141763);KEGG:(C02919);PubMed;Biocyc:(1-SINAPOYL-D-GLUCOSE)	3180914	409.11122	249.06093750000002	1310_sirius_1344	1344
-3524	1	1	2	2	0.3078410209774944	-139.53803690765963	0.9999999999999999	121.2325744869521	C9H15NO4	[M + H]+	LKHQYWJWZAPKHV	InChI=1S/C9H15NO4/c1-6-2-3-10(5-6)7(9(13)14)4-8(11)12/h6-7H,2-5H2,1H3,(H,11,12)(H,13,14)	2-(3-methylpyrrolidin-1-yl)butanedioic acid	CC1CCN(C1)C(CC(=O)O)C(=O)O	-2.0	201381	PubChem:(201381);PubChem class - safety and toxic	67108866	202.10784	68.3	316_sirius_324	324
-3525	1	1	1	1	0.3077615642686588	-253.3399213899417	0.9999999999999999	94.76434269309924	C17H25NO5	[M + H]+	PNCNFDRSHBFIDM	InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,20H,2,6,8-10H2,1,3-5H3	6-methoxycarbonyl-5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-olate	CCCC(=NOCC=C)C1=C(C(C(CC1=O)(C)C)C(=O)OC)O	3.20000005	3695015;5897084;25250812;135565759;135565756;135571111;135618125;135906008;135906009;135494822	NORMAN:(NS00007948);PubChem class - safety and toxic;PubChem:(3695015 5897084 25250812 135565759 135565756 135571111 135618125 135906008 135906009 135494822);PubMed;additional	67895362	324.18143	280.59546875	1726_sirius_1770	1770
-3526	1	1	1	1	0.3076254777242168	-94.64725717129389	0.9999999999999999	46.689154643267386	C16H22O9	[M + H]+	IOHFXPMLJVIQRA	InChI=1S/C16H22O9/c1-23-10-6-8(3-2-4-17)5-9(19)15(10)25-16-14(22)13(21)12(20)11(7-18)24-16/h2-3,5-6,11-14,16-22H,4,7H2,1H3	null	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CCO	-0.752817214	10043928	COCONUT:(CNP0321669);Natural Products:(UNPD58971 UNPD218324);PubChem:(10043928);SuperNatural:(SN00271484);KEGG Mine	8593113090	359.13385	268.775	1571_sirius_1612	1612
-3527	1	1	4	4	0.30761207048276024	-170.43023653109591	0.9999999999999999	172.20757738225703	C23H30O2	[M + H3N + H]+	HGGVUZHIUHCATB	InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)	3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid	CC(=CC(=O)O)C=CC=C(C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C	7.5	3334074;5289250;9862704;21158866;88398780	PubChem:(3334074 5289250 9862704 21158866 88398780);PubMed;PubChem class - bio and metabolites	16777282	356.25894	575.5188964843751	5928_sirius_6232	6232
-3528	1	1	1	1	0.30745342439737305	-312.36618365220266	0.9999999999999999	105.7480995284147	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.22262	782.1108081054688	9806_sirius_10496	10496
-3529	1	1	1	1	0.3074526304194268	-13.885201019384162	0.9999999999999999	80.65759091075145	C30H26O12	[M + H]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	579.15001	234.51334349699357	1170_sirius_1201	1201
-3530	1	1	1	1	0.3072051288333985	-43.9368698987951	0.9999999999999999	63.53734405863361	C19H23NO3	[M + H]+	ZBKFZIUKXTWQTP	InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3	Armepavine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC	3.4000001	98348;680292;442169;6920653;6920654	COCONUT:(CNP0171801 CNP0222030);KNApSAcK:(1810);Natural Products:(UNPD106458 UNPD75919);PubChem:(98348 680292 442169 6920653 6920654);SuperNatural:(SN00042753 SN00155730);CHEBI:(2826);ZINC bio:(ZINC00044851 ZINC00044853);MeSH:(442169);KEGG:(C09342);PubMed	3187062	314.17594	233.49056497964085	1151_sirius_1182	1182
-3531	1	1	1	1	0.30719980453174667	-35.650596647739924	0.9999999999999999	172.3831230941636	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.1858	621.2935656738282	6914_sirius_7310	7310
-3532	1	1	1	1	0.3070766372388143	-173.54392202847097	0.0	28.45352648054225	C29H31NO6	[M + H]+	HMCNVDHOPJXJBW	InChI=1S/C29H31NO6/c1-30(29(31)18-7-10-21(32-2)11-8-18)14-13-20-16-26(35-5)28(36-6)27-22(20)12-9-19-15-24(33-3)25(34-4)17-23(19)27/h7-12,15-17H,13-14H2,1-6H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)C4=CC=C(C=C4)OC	5.69999981	121542137	PubChem:(121542137);COCONUT:(CNP0240368)	2097154	490.22341	454.90375	3963_sirius_4097	4097
-3533	1	1	1	1	0.30697467968027614	-166.16686197594035	0.9999999999999999	133.94669681992144	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27953	922.9443359375	11592_sirius_12438	12438
-3534	1	1	1	1	0.3068917742272513	-215.54925204873336	0.0	95.54856692109666	C40H64O11	[M + Na]+	NIOBQZWSLRPLTA	InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47)	null	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C	4.46908474	""	COCONUT:(CNP0201001);Natural Products:(UNPD210612 UNPD111056 UNPD48864);SuperNatural:(SN00261034 SN00360484)	3178496	743.43462	922.3870226021022	11531_sirius_12368	12368
-3535	1	2	1	1	0.306723246445589	-29.754679541964457	0.9919597989949749	22.208333136402945	C20H35NO	[M + Na]+	LTXZBFZNTPANLC	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h6-7,14-17,19H,4-5,8-13,18H2,1-3H3,(H,21,22)	null	CCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	6.22630215	""	COCONUT:(CNP0400629);Natural Products:(UNPD214950)	2129920	328.2613	961.1667726898194	12189_sirius_13097	13097
-3536	1	1	1	2	0.30671384536279195	-158.36325541785988	0.4055276381909548	48.1661864007464	C7H11N3O3	[M + Na]+	DUOHVNSMLSPTMI	InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3	Ternidazol	CC1=NC=C(N1CCCO)[N+](=O)[O-]	1.09906292	68944;71752371	NORMAN:(NS00008212);PubChem:(68944 71752371);additional;MeSH:(68944);PubChem class - safety and toxic;PubMed	67895366	208.06933	442.365703125	3819_sirius_3944	3944
-3537	1	1	2	2	0.306473030510343	-72.16223222538702	0.9999999999999999	162.96355419240768	C13H24O4	[M - H2O + H]+	MIVWVMMAZAALNA	InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3	2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-hydroxyoctyl)-	CCCCCCCC(C1C(COC1=O)CO)O	2.79999995	14239898;95224164	COCONUT:(CNP0169634);Natural Products:(UNPD124374);PubChem:(14239898 95224164);SuperNatural:(SN00040124 SN00040123 SN00040122 SN00040121);ZINC bio:(ZINC67910593 ZINC67910595 ZINC67910598 ZINC67910600);MeSH:(14239898);PubMed;Biocyc:(CPD-19945)	3188806	227.16477	272.499140625	1654_sirius_1696	1696
-3538	1	1	1	1	0.30645400550432267	-173.1521240057862	0.9999999999999999	50.47701099115745	C24H32O9	[M + H3N + H]+	HWECIBWYUKPCRM	InChI=1S/C24H32O9/c1-11-14-8-15(27)17-23(9-14,19(11)33-13(3)26)21(30)31-10-24(17)16(32-12(2)25)6-7-22(4,5)18(24)20(28)29/h14-19,27H,1,6-10H2,2-5H3,(H,28,29)	null	CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4OC(=O)C)O)C(=O)O)(C)C	1.6367985	""	COCONUT:(CNP0290950);Natural Products:(UNPD183826);SuperNatural:(SN00231666)	3178496	482.23916	479.6275	4253_sirius_4408	4408
-3539	1	1	1	1	0.30641872334742914	-107.55325493131497	0.9999999999999999	117.60172336032048	C11H10O4	[M + H]+	CHBBSMUTOCUVDW	InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3	7,8-Dimethoxycoumarin	COC1=C(C2=C(C=C1)C=CC(=O)O2)OC	1.89999998	142768	COCONUT:(CNP0290927);Natural Products:(UNPD160280);PubChem:(142768);SuperNatural:(SN00000880);ZINC bio:(ZINC00058039);additional;MeSH:(142768);Training Set;PubMed	3727430	207.06579	443.1020251028923	3817_sirius_3942	3942
-3540	1	1	1	1	0.3064170768917658	-17.612781617040966	0.9999999999999999	25.11772733569432	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.58451	963.5267266845703	12247_sirius_13163	13163
-3541	1	1	1	1	0.30641007991012414	-694.9220994270822	0.0	39.65658951675419	C35H42N4O11	[M + Na]+	JSXDUXKIWZMTNY	InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46)/p+1	null	CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)[NH3+])C5=CC=C(C=C5)O)C(=O)O)O)O)O	0.0	""	COCONUT:(CNP0088127)	2097152	717.2747	314.20640625	2256_sirius_2315	2315
-3542	1	1	2	2	0.30638763536653035	-103.28695951450774	0.9999999999999999	139.45158688163642	C14H16O4	[M + H]+	QPLOCASDJXLMMD	InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3	null	CC=CC=CC(=O)C1=C(C=C(C(=C1)CO)OC)O	2.4000001	139585248	PubChem:(139585248);COCONUT:(CNP0364122)	2097154	249.11222	738.5899999999999	9203_sirius_9833	9833
-3543	1	1	1	1	0.3063014232543957	-403.0343159694873	0.9999999999999999	121.57219959589261	C28H37NO3	[M + H]+	LUFOQBNRKIKXAQ	InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3	Ethyl 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	8.30000019	2753470;5705757	COCONUT:(CNP0022962);PubChem:(2753470 5705757);SuperNatural:(SN00136984);ZINC bio:(ZINC68569038)	3153922	436.28501	902.5762817382813	11266_sirius_12073	12073
-3544	1	1	1	1	0.30629864073340357	-171.29357612040587	0.9999999999999999	63.43032808887251	C16H13NO3	[M + H]+	TXXUEJSPPYBINY	InChI=1S/C16H13NO3/c1-19-13-8-6-12(7-9-13)17-16(18)15-10-11-4-2-3-5-14(11)20-15/h2-10H,1H3,(H,17,18)	Oprea1_080160	COC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3O2	3.25740337	725675	PubChem:(725675);PubMed;CHEBI:(109462)	98	268.09725	696.92625	8394_sirius_8949	8949
-3545	1	1	1	1	0.3062458491878039	-292.31647903039607	0.9999999999999999	70.65600269132204	C23H31NO5	[M + H]+	GWKIOWZYRDVTMY	InChI=1S/C23H31NO5/c1-16(7-6-8-18-10-11-19(26-2)15-21(18)28-4)24-23(25)14-17-9-12-20(27-3)22(13-17)29-5/h9-13,15-16H,6-8,14H2,1-5H3,(H,24,25)	2-(3,4-dimethoxyphenyl)-N-[5-(2,4-dimethoxyphenyl)pentan-2-yl]acetamide	CC(CCCC1=C(C=C(C=C1)OC)OC)NC(=O)CC2=CC(=C(C=C2)OC)OC	4.0999999	1789025;1789027;4434126	COCONUT:(CNP0147031);PubChem:(1789025 1789027 4434126);SuperNatural:(SN00060526 SN00060525);ZINC bio:(ZINC02133812 ZINC02133814)	3153922	402.22854	742.165757446289	9249_sirius_9885	9885
-3546	1	1	3	3	0.30623970794441996	-50.02788496783881	0.9999999999999999	51.540857640058356	C18H19NO2	[M + H]+	YXVXMURDCBMPRH	InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3	Lirinidine	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)O)OC	3.44008493	31069;821343;286866;6947016;6947017	COCONUT:(CNP0064001 CNP0221950);KNApSAcK:(41045);Natural Products:(UNPD35743 UNPD30328);PubChem:(31069 821343 286866 6947016 6947017);SuperNatural:(SN00399567 SN00325883 SN00155219 SN00155220);ZINC bio:(ZINC00338130 ZINC00338132);MeSH:(31069);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8660246614	282.1495	300.829296130389	2069_sirius_2126	2126
-3547	1	1	2	2	0.30614903596917	-229.09791548111866	0.9999999999999999	78.0220244352361	C16H12N2O6	[M + H]+	ZWIKJXQWYLXXOG	InChI=1S/C16H12N2O6/c19-13(17-11-7-3-1-5-9(11)15(21)22)14(20)18-12-8-4-2-6-10(12)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)	Anthranilic acid, N,N''-oxalyldi-	C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)NC2=CC=CC=C2C(=O)O	2.5	3053334	PubChem:(3053334);PubChem class - safety and toxic	67108866	329.07724	324.8725	2415_sirius_2485	2485
-3548	1	1	1	1	0.30591718920585276	-231.76546598494232	0.9999999999999999	70.9132859766548	C17H26N2O5	[M + H]+	COWDUDUUKGMYOB	InChI=1S/C17H26N2O5/c1-11(2)9-13(16(20)21)19-17(22)18-8-7-12-5-6-14(23-3)15(10-12)24-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,20,21)(H2,18,19,22)	N-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}leucine	CC(C)CC(C(=O)O)NC(=O)NCCC1=CC(=C(C=C1)OC)OC	2.5999999	1762588;1762589;3847161	COCONUT:(CNP0052845 CNP0238590);PubChem:(1762588 1762589 3847161);SuperNatural:(SN00055845);ZINC bio:(ZINC02107525)	3153922	339.19199	325.67515625	2428_sirius_2500	2500
-3549	1	1	1	1	0.30584416478483356	-158.6629821549198	0.0	16.65283865366729	C14H13NO3	[M + H]+	NTWKCDCNZLHNHW	InChI=1S/C14H13NO3/c1-3-15-12-8-9(17-2)4-5-10(12)13(16)11-6-7-18-14(11)15/h4-8H,3H2,1-2H3	9-ethyl-7-methoxyfuro[2,3-b]quinolin-4-one	CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3	2.9000001	157583	COCONUT:(CNP0144919);KNApSAcK:(26487);Natural Products:(UNPD117307);PubChem:(157583);SuperNatural:(SN00266559)	3178514	244.09695	488.5725099003315	4381_sirius_4546	4546
-3550	1	1	1	4	0.30582433729211966	-414.3841074531498	0.8467336683417085	47.56079982707456	C19H31NO12	[M + H]+	LELNPYJXQDAQQF	InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25)	null	COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)COC2C(C(C(C(O2)CO)O)O)O	-2.90835643	""	COCONUT:(CNP0296845);Natural Products:(UNPD52473);SuperNatural:(SN00327078)	3178496	466.19298	149.2806164908409	599_sirius_613	613
-3551	1	1	1	1	0.30581429686106465	-18.95239455889093	0.9999999999999999	188.77284272290336	C14H20O8	[M + H]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	317.12355	166.14856994427274	632_sirius_647	647
-3552	1	1	1	1	0.3058120230520163	-393.91079919539084	0.9934673366834172	60.27668151749103	C32H38N2O8	[M + H]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	579.27081	493.43281249999995	4453_sirius_4620	4620
-3553	1	1	1	1	0.3057140146506557	-278.2782668611469	0.9999999999999999	60.897279741343254	C18H25NO5	[M + H]+	YWDCGKQJXZBZGP	InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)	Oprea1_161142	COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC	2.5	724030;724031;724032;724033;2788076;5184973;6927824;6927825;6927826;6927827	COCONUT:(CNP0009814);Training Set;PubChem:(724030 724031 724032 724033 2788076 5184973 6927824 6927825 6927826 6927827);PubMed	2113602	336.18125	421.03499999999997	3537_sirius_3652	3652
-3554	1	1	1	1	0.3057039082894861	-231.15052553345683	0.9994974874371858	37.0944784611952	C19H23NO7	[M + H]+	AYUXXYXYFADRBY	InChI=1S/C19H23NO7/c1-5-6-13(18(22)23)20-16(21)9-12-10(2)17-14(26-4)7-11(25-3)8-15(17)27-19(12)24/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)	2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid	CCCC(C(=O)O)NC(=O)CC1=C(C2=C(C=C(C=C2OC)OC)OC1=O)C	1.89999998	1774675;1774676;1774678;1774679;3838107	COCONUT:(CNP0362424 CNP0383468);PubChem:(1774675 1774676 1774678 1774679 3838107);SuperNatural:(SN00058259 SN00058258);ZINC bio:(ZINC02119818 ZINC02119820)	3153922	378.15526	538.8435412597655	5269_sirius_5504	5504
-3555	1	1	1	1	0.3056125087933531	-99.49404069943208	0.9999999999999999	127.90688067077626	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.21733	674.195283203125	7975_sirius_8479	8479
-3556	1	1	2	2	0.3055795822954047	-87.77452921489161	0.9999999999999999	79.47765788787662	C12H20O10	[M - H2O + H]+	ILLZAAKBNPACJI	InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2	D-Galactose, 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	-4.5999999	164618;3037029;21872861;25090753;50918855;100992081;129850836	MeSH:(164618);PubChem:(164618 3037029 21872861 25090753 50918855 100992081 129850836);PubMed	70	307.10275	280.7872119140625	1740_sirius_1785	1785
-3557	1	1	1	1	0.30543568826049483	-267.39830046418007	0.9999999999999999	81.10484830072988	C24H41NO10	[M + H]+	IJASURGZDJYQGF	InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)	Mycalamide A	CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C	-0.100000001	122770;9892314;10029076;10345974;11329571;10481318;23426005;24994564;44583760;46173852;101526808;101206463;102354995;118718436;134820178;134918171	SuperNatural:(SN00326366 SN00298113);additional;MeSH:(122770 10345974 44583760 46173852 101526808 134820178);PubMed;COCONUT:(CNP0394094);KNApSAcK:(47065);Natural Products:(UNPD194331 UNPD101345);PubChem:(122770 9892314 10029076 10345974 11329571 10481318 23426005 24994564 44583760 46173852 101526808 101206463 102354995 118718436 134820178 134918171);CHEBI:(80857);PubChem class - bio and metabolites;KEGG:(C17008);Biocyc:(CPD-21480)	20482422	504.28108	383.9575	3138_sirius_3230	3230
-3558	1	1	1	1	0.30541378309052486	-130.40327097210462	0.9999999999999999	79.95662277409056	C16H18O10	[M - H2O + H]+	RBJXXYNRHTWXDN	InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)	null	COC1=C(C=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.100000001	131753197	COCONUT:(CNP0021838);HMDB:(41749);PubChem:(131753197);PubChem class - bio and metabolites	18874378	353.08713	249.610625	1319_sirius_1353	1353
-3559	1	1	1	1	0.3054113727711663	-14.333513138560035	0.9999999999999999	27.364644685713735	C23H43O7P	[M - H2O + H]+	RRBISTZDGPMZFF	InChI=1S/C23H43O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)28-20-22(24)21-30-31(26,27)29-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3,(H,26,27)	null	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)O	5.4000001	129602183;129602184;132331235	COCONUT:(CNP0086876);Training Set;PubChem:(129602183 129602184 132331235)	2113538	445.27214	869.5201562499999	10830_sirius_11601	11601
-3560	1	1	1	1	0.30536681517911096	-28.361065062800066	0.9999999999999999	61.96301716210925	C21H36O10	[M + H3N + H]+	RFFYIBOJHUSIGD	InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C)C	-0.5	21630845;101630146;131750855	COCONUT:(CNP0113429);HMDB:(29347);Natural Products:(UNPD61445 UNPD51713);PubChem:(21630845 101630146 131750855);SuperNatural:(SN00349958 SN00375273 SN00041118);ZINC bio:(ZINC67913248);additional;PubChem class - bio and metabolites	20488202	466.2656	401.78389526367187	3367_sirius_3478	3478
-3561	1	1	1	1	0.3053628348314384	-84.91548209258832	0.9999999999999999	202.3456048660355	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11723	534.6961224937438	5163_sirius_5387	5387
-3562	1	1	1	1	0.3053512975492171	-237.89317371246173	0.9999999999999999	42.67798954971752	C18H28N2O3	[M + H]+	CHHDDQWMWGHLQA	InChI=1S/C18H28N2O3/c1-2-3-4-5-6-7-8-9-14-19-17(22)18(23)20-15-10-12-16(21)13-11-15/h10-13,21H,2-9,14H2,1H3,(H,19,22)(H,20,23)	N-decyl-N''-(4-hydroxyphenyl)oxamide	CCCCCCCCCCNC(=O)C(=O)NC1=CC=C(C=C1)O	5.0	3022150	PubChem:(3022150);PubChem class - safety and toxic	67108866	321.21807	312.1907763671875	2236_sirius_2294	2294
-3563	1	1	1	1	0.30533393023451194	-77.65987756437627	0.9999999999999999	142.765032602889	C20H20O5	[M + H]+	SOLJFAQVSWXZEQ	InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3	Burchellin	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	3.79999995	100199;5315555;10903924;14132422;14132423;10308799;21722980;101663187;101663188;129317304;129317328;134715086	COCONUT:(CNP0209305);KNApSAcK:(41404);Natural Products:(UNPD166055 UNPD170222 UNPD103538 UNPD50749 UNPD103343 UNPD141758);PubChem:(100199 5315555 10903924 14132422 14132423 10308799 21722980 101663187 101663188 129317304 129317328 134715086);SuperNatural:(SN00318904 SN00156276 SN00143321 SN00380587 SN00157514 SN00376904 SN00400230);CHEBI:(132650);additional;MeSH:(100199 10308799 10903924 129317304);Training Set;PubMed	3719286	341.13922	588.6712907877564	6221_sirius_6559	6559
-3564	1	1	2	2	0.30528303133800677	-78.78877452275914	0.9999999999999999	55.32600006298984	C11H13NO4	[M - H2O + H]+	CAHKINHBCWCHCF	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)	Oprea1_187931	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	0.653854907	68310;89216;853750;6931523;6950845;10242799;10353608;25241363	HMDB:(866);SuperNatural:(SN00215862);ZINC bio:(ZINC00156395 ZINC00396118);additional;MeSH:(68310 89216);PubMed;NORMAN:(NS00013337);COCONUT:(CNP0329241);PubChem:(68310 89216 853750 6931523 6950845 10242799 10353608 25241363);CHEBI:(68561 21563 133591);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(996);Training Set;PubChem class - drug;Biocyc:(CPD-20336);KEGG Mine	8711399534	206.08147	302.7000266874628	2104_sirius_2161	2161
-3565	1	1	1	1	0.30527847466953695	-186.19751469769167	0.9999999999999999	32.894617701368425	C14H17NO3	[M + H]+	OTVPLNPLEZXHGE	InChI=1S/C14H17NO3/c16-13(10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-5,12H,6-10H2,(H,17,18)	Ambcb7358106	C1CN(CCC1C(=O)O)C(=O)CC2=CC=CC=C2	1.29999995	280747;6942315	PubChem:(280747 6942315);PubMed;CHEBI:(107816)	98	248.1283	531.027287902832	5100_sirius_5319	5319
-3566	1	1	1	1	0.30519920194776595	-90.11482080558157	0.9999999999999999	118.68759001617673	C24H32O8	[M - H2O + H]+	JNOQQMDMFOMHER	InChI=1S/C24H32O8/c1-12-13(2)24(31-8)32-21(12)15-11-18(28-5)22(29-6)23(30-7)19(15)14-9-16(26-3)20(25)17(10-14)27-4/h9-13,21,24-25H,1-8H3	null	CC1C(C(OC1C2=CC(=C(C(=C2C3=CC(=C(C(=C3)OC)O)OC)OC)OC)OC)OC)C	4.0999999	71505623;71505624;102344277	COCONUT:(CNP0394662);Natural Products:(UNPD229396 UNPD227287);PubChem:(71505623 71505624 102344277)	2129922	431.20688	674.0759765625	7968_sirius_8471	8471
-3567	1	1	1	1	0.30510926716608927	-86.75158730977493	0.9999999999999999	47.32316247824583	C17H19NO2	[M + H]+	YZQICPWATBOPQD	InChI=1S/C17H19NO2/c1-20-16-10-7-14(8-11-16)9-12-17(19)18-13-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,18,19)	N-Benzyl-p-methoxyhydrocinnamamide	COC1=CC=C(C=C1)CCC(=O)NCC2=CC=CC=C2	2.9000001	64876	PubChem:(64876);PubChem class - safety and toxic	67108866	270.14925	470.3598828125	4136_sirius_4281	4281
-3568	1	1	1	1	0.3050804096314815	-41.753701759580906	0.9999999999999999	173.5684519153423	C40H54O3	[M - H2O + H]+	YECXHLPYMXGEBI	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3	Adonixanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	10.6000004	10303746;16061189;101920281;102523281	COCONUT:(CNP0175597);Natural Products:(UNPD104624 UNPD111022);PubChem:(10303746 16061189 101920281 102523281);SuperNatural:(SN00236355 SN00270562);CHEBI:(80217);PubChem class - bio and metabolites;MeSH:(16061189);KEGG:(C15968);Plantcyc:(CPD-7852);PubMed;Biocyc:(CPD-7852)	20089190	565.40446	889.6692586554586	11084_sirius_11869	11869
-3569	1	1	1	1	0.3050537413358239	-24.294647336417743	0.9999999999999999	52.663380227977335	C33H40O19	[M + H]+	SPWIYFDXMWFJMA	InChI=1S/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C4C(=C(C=C3O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)CO)O)O)O)O)O	-3.20000005	45360168;124903681;124903682;124903683;124903684	COCONUT:(CNP0347105);Training Set;PubChem:(45360168 124903681 124903682 124903683 124903684);additional	2637826	741.22441	240.5900830078125	1231_sirius_1263	1263
-3570	1	1	1	1	0.3050478802714775	-303.94635879888784	0.9999999999999999	152.6024480717406	C34H44O8	[M + H3N + H]+	KBXOCBVKFIYVKH	InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3	null	CCCCCCCC(=O)OC12C(CC3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)OC(=O)C5=CC=CC=C5	4.5	46886774	COCONUT:(CNP0079673);PubChem:(46886774);PubMed	2097218	598.33849	944.95	11919_sirius_12795	12795
-3571	1	1	1	1	0.3050102321770666	-107.22860255294408	0.9999999999999999	52.845508379004436	C22H31NO3	[M + Na]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	380.22061	792.5125	9880_sirius_10576	10576
-3572	1	1	1	1	0.30496776969252753	-92.28065242233984	0.9999999999999999	150.01549287694175	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26027	395.94500000000005	3289_sirius_3391	3391
-3573	1	1	1	1	0.30494067573494776	-143.0852005323985	0.9999999999999999	60.935835895643066	C14H15NO2	[M + H]+	ZRSPPDNPJCRTRU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2	null	C1CCN(C(=O)C1)C(=O)C=CC2=CC=CC=C2	2.0	12158643;54562801	COCONUT:(CNP0145871);PubChem:(12158643 54562801);PubMed	2097218	230.11807	320.4591015625	2345_sirius_2414	2414
-3574	1	1	2	2	0.3049063517936338	-127.06131772649711	0.9999999999999999	111.50578787618417	C15H18O5	[M + H]+	ATNSJLDBJQDEBF	InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3	null	CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C	1.79999995	67772502	NORMAN:(NS00001479);MeSH:(67772502);PubChem class - safety and toxic;PubChem:(67772502);PubMed	67371078	279.12294	588.0306738281249	6189_sirius_6525	6525
-3575	1	1	1	1	0.3048635119510769	-232.9580743177886	0.9999999999999999	93.32890781296388	C15H25NO2	[M + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	252.19604	566.760625	5748_sirius_6033	6033
-3576	1	1	1	1	0.30473598430735377	-270.98754431165366	0.0	121.24190327123722	C17H25N3O4	[M + Na]+	QOGMSGDSEDXMQN	InChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)	Ambcb6511148	CCOC(=O)N1CCN(CC1)CCC(=O)NC2=CC=C(C=C2)OC	1.10000002	704276;5059201	PubChem:(704276 5059201);PubMed;CHEBI:(105458)	98	358.17335	700.73375	8460_sirius_9019	9019
-3577	1	1	1	2	0.30471631982028763	-110.86136377145492	0.9371859296482412	18.460891325338515	C21H26O8	[M + Na]+	HTYWZGMBWIOGCN	InChI=1S/C21H26O8/c1-12(29-15-8-7-13(21(23)28-6)9-16(15)24-2)19(22)14-10-17(25-3)20(27-5)18(11-14)26-4/h7-12,19,22H,1-6H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2)C(=O)OC)OC	2.9000001	122187715	COCONUT:(CNP0078566);PubChem:(122187715);PubMed	2097218	429.1529	352.400625	2772_sirius_2852	2852
-3578	1	1	1	1	0.30458603478426066	-168.11296079551644	0.9999999999999999	102.62470633287809	C17H23NO	[M + H]+	JAQUASYNZVUNQP	InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3	Antalgin	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O	3.60447192	3918;6467;31330;86969;667516;181425;905865;5518255;5538948;5149490;5359272;5360697;5390113;5416975;5483902;5491624;6556524;12116690;11043406;11054422;11230637;15972750;15975767;11957533;11425464;17999840;17999863;22525422;24867684;45038916;44327541;46782056;59096431;68220684;71749779;71966226;76973648;124110729;134740188;138717747	HMDB:(14992 60552);SuperNatural:(SN00000209 SN00001991);ZINC bio:(ZINC00002433 ZINC01280092 ZINC03812984);additional;HSDB:(77-07-6);MeSH:(5359272 5360697);PubMed;NORMAN:(NS00009547);COCONUT:(CNP0079990 CNP0141192);PubChem:(3918 6467 31330 86969 667516 181425 905865 5518255 5538948 5149490 5359272 5360697 5390113 5416975 5483902 5491624 6556524 12116690 11043406 11054422 11230637 15972750 15975767 11957533 11425464 17999840 17999863 22525422 24867684 45038916 44327541 46782056 59096431 68220684 71749779 71966226 76973648 124110729 134740188 138717747);CHEBI:(6444 29133);PubChem class - bio and metabolites;KEGG:(C08014);PubChem class - safety and toxic;Training Set;PubChem class - drug	121398126	258.18547	810.01265625	10064_sirius_10780	10780
-3579	1	5	1	10	0.304543151572109	-421.1788912192319	0.061306532663316586	61.70569754653801	C32H38N2O8	[M + Na]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	601.25296	676.3509375	8048_sirius_8561	8561
-3580	1	1	1	1	0.3045224555021931	-17.59514787158126	0.9999999999999999	30.285956116382177	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.58449	951.4721630859374	12031_sirius_12923	12923
-3581	1	1	1	1	0.30443418201264427	-58.68791042832973	0.9999999999999999	156.22370137475917	C13H16O5	[M + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	253.10722	579.8656249999999	6026_sirius_6348	6348
-3582	1	1	1	1	0.304333396360418	-117.86948444607974	0.9999999999999999	61.0679785388814	C18H18O6	[M + Na]+	OMFBXHAUAOPTIE	InChI=1S/C18H18O6/c1-12(24-18(22)14-7-3-5-9-16(14)20)10-11-23-17(21)13-6-2-4-8-15(13)19/h2-9,12,19-20H,10-11H2,1H3	1-Methylpropane-1,3-diyl disalicylate	CC(CCOC(=O)C1=CC=CC=C1O)OC(=O)C2=CC=CC=C2O	4.5	44149101	PubChem:(44149101);NORMAN:(NS00059472)	262146	353.09987	643.663671875	7356_sirius_7802	7802
-3583	1	1	3	3	0.30433317307355195	-53.49469699046304	0.9999999999999999	242.62721110904312	C13H22O5	[M - H4O2 + H]+	IHXYKFGTYWAXBZ	InChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-10(13(17)18)11(14)9-12(15)16/h2,10-11,14H,1,3-9H2,(H,15,16)(H,17,18)	null	C=CCCCCCCC(C(CC(=O)O)O)C(=O)O	2.29999995	85471565	PubChem:(85471565);COCONUT:(CNP0204099)	2097154	223.13329	313.8721875	2265_sirius_2324	2324
-3584	1	1	1	1	0.3043183351079572	-308.9853066833818	0.9999999999999999	51.008882766505295	C28H33NO7	[M + H]+	HZJPGCCXJYVYOP	InChI=1S/C28H33NO7/c1-16-17(2)27(31)35-26-19-9-11-28(3,4)36-21(19)14-23(25(16)26)34-15-24(30)29-12-10-18-7-8-20(32-5)22(13-18)33-6/h7-8,13-14H,9-12,15H2,1-6H3,(H,29,30)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCC4=CC(=C(C=C4)OC)OC)(C)C)C	4.4000001	4869146	COCONUT:(CNP0389787);PubChem:(4869146);SuperNatural:(SN00080536);ZINC bio:(ZINC08791438)	3153922	496.23343	654.8278369140623	7544_sirius_7998	7998
-3585	1	3	1	3	0.3042962397196765	-257.29406313239093	0.032160804020100506	35.56956319282953	C30H47N7O8	[M + H]+	SNVXWNUHSWEYEN	InChI=1S/C30H47N7O8/c1-17(2)12-21(36-28(42)20(10-11-24(32)38)34-25(39)15-31)27(41)33-16-26(40)35-22(13-18(3)4)29(43)37-23(30(44)45)14-19-8-6-5-7-9-19/h5-9,17-18,20-23H,10-16,31H2,1-4H3,(H2,32,38)(H,33,41)(H,34,39)(H,35,40)(H,36,42)(H,37,43)(H,44,45)	null	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CN	-0.155512333	24860530;72199751	PubChem:(24860530 72199751);PubMed;PubChem class - bio and metabolites	16777282	634.35535	191.57875	762_sirius_782	782
-3586	1	1	1	1	0.30423343578694567	-218.1164404830972	0.9999999999999999	59.90152972363593	C14H15NO5	[M + H]+	FHRDAHVQOKFHOQ	InChI=1S/C14H15NO5/c1-3-18-13(16)12(14(17)19-4-2)20-11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3	Diethyl (4-cyanophenoxy)propanedioate	CCOC(=O)C(C(=O)OCC)OC1=CC=C(C=C1)C#N	2.4000001	3079098	PubChem:(3079098);PubChem class - safety and toxic	67108866	278.10281	303.5140625	2112_sirius_2169	2169
-3587	1	1	2	2	0.3042240872059788	-71.44634635020459	0.9999999999999999	177.29165496444318	C21H24O7	[M - H2O + H]+	IUWDYVPWRWCWQD	InChI=1S/C21H24O7/c1-24-19-7-14(8-20-21(19)28-12-27-20)5-16(10-23)15(9-22)4-13-2-3-17-18(6-13)26-11-25-17/h2-3,6-8,15-16,22-23H,4-5,9-12H2,1H3	(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol	COC1=CC(=CC2=C1OCO2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO	2.9000001	11463373	COCONUT:(CNP0206586);Natural Products:(UNPD139282);PubChem:(11463373);SuperNatural:(SN00273112)	3178498	371.14977	770.1428125	9605_sirius_10274	10274
-3588	1	1	1	1	0.3041311050506953	-686.2624384748598	0.9904522613065327	60.83880208567257	C32H43NO13	[M + H]+	YPKBBBBOZPXYRG	InChI=1S/C32H43NO13/c1-2-42-30(40)16-9-15-10-17-19(12-33-29(17)39)20-14-44-26-23(20)22(15)18(11-16)25(27(26)43-8-4-3-6-34)46-31-32(41,5-7-35)28(38)24(37)21(13-36)45-31/h14-17,19,21,24,28,31,34-38,41H,2-13H2,1H3,(H,33,39)	null	CCOC(=O)C1CC2CC3C(CNC3=O)C4=COC5=C4C2=C(C1)C(=C5OCCCCO)OC6C(C(C(C(O6)CO)O)O)(CCO)O	0.826004207	""	COCONUT:(CNP0161899);SuperNatural:(SN00171220)	3145728	650.28193	281.71500000000003	1749_sirius_1794	1794
-3589	1	1	1	1	0.3040975527089396	-98.07271444368571	0.9999999999999999	136.93853048599684	C24H30O7	[M + H3N + H]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	448.2334	671.3993066406251	7897_sirius_8389	8389
-3590	1	1	1	1	0.3040205329889276	-147.08685625353976	0.9999999999999999	57.5530726927004	C16H17NO3	[M + H]+	NICURWGAEFHESQ	InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)	(-)-tembamide	COC1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O	2.0	177583;6482976;10084553	COCONUT:(CNP0220698);HMDB:(30639);Natural Products:(UNPD41548 UNPD86319);PubChem:(177583 6482976 10084553);SuperNatural:(SN00272608 SN00300837);ZINC bio:(ZINC01704714 ZINC06018386);PubChem class - bio and metabolites;PubMed	19963978	272.12861	431.454609375	3632_sirius_3749	3749
-3591	1	1	1	1	0.30398449369496466	-40.41578598379991	0.9999999999999999	6049.804789976545	C26H50NO7P	[M + H]+	SPJFYYJXNPEZDW	InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1	1-18:2-lysophosphatidylcholine	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	5.0999999	440220;5795662;5280646;5313990;11005824;11988421;20137875;27073180;27073181;101678051;123194483;134767497	HMDB:(10386);SuperNatural:(SN00024230 SN00024231);ZINC bio:(ZINC16343122 ZINC16343125);Plantcyc:(CPD-8347);PubMed;Lipid:(LPC(18:2));COCONUT:(CNP0012462 CNP0086786);Natural Products:(UNPD43989);PubChem:(440220 5795662 5280646 5313990 11005824 11988421 20137875 27073180 27073181 101678051 123194483 134767497);CHEBI:(28733);KEGG:(C04100);YMDB:(2212);Biocyc:(CPD-8347)	4298353002	520.34026	739.4012568352584	9216_sirius_9848	9848
-3592	1	1	1	1	0.3039656244281362	-95.60811884290906	0.9999999999999999	125.11825446425944	C20H27NO3	[M + H]+	PXDVGFGXPVCNAB	InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3	null	CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC	4.0	118796522	NORMAN:(NS00017235);PubChem:(118796522);additional	786434	330.20691	331.50105468749996	2497_sirius_2571	2571
-3593	1	1	1	2	0.30385546034380134	-204.65216983800875	0.9718592964824122	16.886911095875263	C22H31NO3	[M + Na]+	DMIKQRDDTCGOLE	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8,10,12-15,18H,3-5,7,9,11,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)C=CC=CCCCCCCC1=CC2=C(C=C1)OCO2	6.19999981	10893678	COCONUT:(CNP0077165);HMDB:(32718);PubChem:(10893678);PubChem class - bio and metabolites	18874378	380.22013	822.958984375	10222_sirius_10955	10955
-3594	1	1	1	1	0.3038212509309243	-112.26031790819897	0.9999999999999999	58.042016193879206	C19H30O10	[M + Na]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	441.17388	370.055	3006_sirius_3094	3094
-3595	1	1	1	1	0.30369026330091287	-325.53669372704144	0.13969849246231159	38.50260789014682	C15H20N4O3	[M + H]+	ZERMYLJEHPYWJD	InChI=1S/C15H20N4O3/c1-22-12-6-4-10(9-11(12)20)5-7-14(21)18-13-3-2-8-19(13)15(16)17/h4-7,9,13,20H,2-3,8H2,1H3,(H3,16,17)(H,18,21)	null	COC1=C(C=C(C=C1)C=CC(=O)NC2CCCN2C(=N)N)O	0.899999976	56838711;56933582	COCONUT:(CNP0340794);MeSH:(56838711);Natural Products:(UNPD204921 UNPD204922);PubChem:(56838711 56933582);PubMed	2129990	305.1613	217.5475	981_sirius_1008	1008
-3596	1	2	1	1	0.3036685149954573	-157.7243552625081	0.9969849246231155	78.70286638998952	C24H30O13	[M + H3N + H]+	OBNYZGVKISJJRK	InChI=1S/C24H30O13/c25-9-14-18(29)19(30)20(31)23(36-14)37-22-16-13(7-8-34-22)17(28)21(32)24(16,33)10-35-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-33H,9-10H2	null	C1=COC(C2C1C(C(C2(COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	-1.89999998	100913914	COCONUT:(CNP0326410);Natural Products:(UNPD89428);PubChem:(100913914);SuperNatural:(SN00239611)	3178498	544.20337	210.59500000000003	933_sirius_959	959
-3597	1	1	1	1	0.3035815472932894	-160.90855145280256	0.9999999999999999	53.0623842589218	C15H15NO3	[M + H]+	AVVOMQBZPZJLJP	InChI=1S/C15H15NO3/c1-18-12-9-6-10-13(19-2)14(12)15(17)16-11-7-4-3-5-8-11/h3-10H,1-2H3,(H,16,17)	Oprea1_419362	COC1=C(C(=CC=C1)OC)C(=O)NC2=CC=CC=C2	2.89207244	835468	MeSH:(835468);PubChem:(835468);PubMed	70	258.11259	442.81375	3822_sirius_3947	3947
-3598	1	1	1	1	0.30356676417377904	-232.16766709841494	0.9999999999999999	128.9198582135078	C18H25NO3	[M + H]+	IGSPJUBTOYNWET	InChI=1S/C18H25NO3/c1-14(2)12-17(20)15-6-8-16(9-7-15)22-13-18(21)19-10-4-3-5-11-19/h6-9,14H,3-5,10-13H2,1-2H3	3-Methyl-4''-piperidinylcarbonylmethoxybutyrophenone	CC(C)CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2	3.51982975	39085	PubChem:(39085);PubChem class - safety and toxic	67108866	304.19128	621.8831250000001	6848_sirius_7239	7239
-3599	1	1	1	1	0.3033756874822191	-173.2221038930416	0.9999999999999999	12.587867511232172	C20H31NO	[M + Na]+	OIPHBJBKSAKTTI	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)	N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide	CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C	6.0	441549;5281152	COCONUT:(CNP0297552);KNApSAcK:(1288);Natural Products:(UNPD53246);PubChem:(441549 5281152);CHEBI:(282);KEGG:(C08454)	2130226	324.23017	907.00625	11326_sirius_12137	12137
-3600	1	1	1	2	0.30336646707776455	-181.63737608701723	0.9964824120603015	74.6549792827175	C36H38N2O9	[M + H]+	VASQGZWVOIBRRE	InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)	null	COC1=CC(=CC(=C1O)OC)C=C(C2=CC(=C(C=C2CCC(=O)NCCC3=CC=C(C=C3)O)O)O)C(=O)NCCC4=CC=C(C=C4)O	4.80000019	71524307;102190794	COCONUT:(CNP0393736);Natural Products:(UNPD216900);PubChem:(71524307 102190794);PubMed	2129986	643.26636	434.86929687500003	3665_sirius_3783	3783
-3601	1	2	1	1	0.30336360728643846	-482.5381552487594	0.9999999999999999	31.85301946926063	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25061	634.5882031250001	7160_sirius_7581	7581
-3602	1	1	3	3	0.3033106614784468	-37.00603466135495	0.9999999999999999	211.76292606841847	C14H20O8	[M - H4O2 + H]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	281.10244	165.95336762189868	635_sirius_650	650
-3603	1	1	1	1	0.3033027098464173	-113.64289298036462	0.9999999999999999	143.4460202953561	C20H33NO2	[M + H]+	BSEHZAIYCIVZNE	InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,12-13,22H,2,5,8,11,14-19H2,1H3,(H,21,23)	Anandamide (18:4, n-3)	CCC=CCC=CCC=CCC=CCCCCC(=O)NCCO	4.30000019	5283448;44373351	PubChem:(5283448 44373351);PubMed;CHEBI:(137734)	98	320.25883	742.8446484374999	9264_sirius_9903	9903
-3604	1	1	1	1	0.3032839585665718	-325.7554255172793	0.9994974874371858	26.030905882673743	C16H20N2O4S	[M + H]+	UVZNGHDHRFHNER	InChI=1S/C16H20N2O4S/c1-22-16(21)13(7-8-23-2)17-14(19)10-18-9-11-5-3-4-6-12(11)15(18)20/h3-6,13H,7-10H2,1-2H3,(H,17,19)	null	COC(=O)C(CCSC)NC(=O)CN1CC2=CC=CC=C2C1=O	1.29999995	29148337	COCONUT:(CNP0290888);PubChem:(29148337);SuperNatural:(SN00098003);ZINC bio:(ZINC20763183)	3153922	337.12213	322.6625	2366_sirius_2435	2435
-3605	1	1	1	1	0.30327574006540375	-357.5472732379496	0.9999999999999999	62.50887614145755	C24H37NO5	[M - H2O + H]+	MDLWDJMIIUJILT	InChI=1S/C24H37NO5/c1-18(17-25-2)14-19(7-5-13-26)6-4-8-21(27)16-22(28)11-9-20-10-12-23(29)24(15-20)30-3/h9-12,15,18-19,25-26,29H,4-8,13-14,16-17H2,1-3H3/p+1	null	CC(CC(CCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC)CCCO)C[NH2+]C	0.0	""	COCONUT:(CNP0028057 CNP0269457);SuperNatural:(SN00176947)	3145728	402.26433	620.835	6836_sirius_7227	7227
-3606	1	1	1	1	0.30325460966176815	-61.65890592589649	0.9999999999999999	96.00550035110118	C21H28O7	[M - H2O + H]+	AMVHSCBIZLVSPF	InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3	2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol	COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO	2.5	5319490	COCONUT:(CNP0177892);Natural Products:(UNPD108789);PubChem:(5319490);SuperNatural:(SN00160439 SN00247548)	3178498	375.18096	359.18892578124996	2874_sirius_2959	2959
-3607	1	1	1	1	0.3032478983211436	-212.94806584065068	0.9999999999999999	43.517429553489876	C18H25NO3	[M + H]+	XUYBKWQPNPBFTE	InChI=1S/C18H25NO3/c1-3-12(2)16-11-15(18(22)19-16)17(21)10-14(20)9-13-7-5-4-6-8-13/h4-8,12,15-17,21H,3,9-11H2,1-2H3,(H,19,22)	null	CCC(C)C1CC(C(=O)N1)C(CC(=O)CC2=CC=CC=C2)O	2.62446904	""	COCONUT:(CNP0360055)	2097152	304.19138	291.8571455584116	1913_sirius_1962	1962
-3608	1	1	1	1	0.3031261944285623	-177.69113936646718	0.9999999999999999	62.66509133551532	C13H23NO8	[M + H]+	OCTNNXHKAOLDJL	InChI=1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2	6-[[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol	C1C(C(C(C(O1)CO)O)O)NC2C=C(C(C(C2O)O)O)CO	-4.19999981	9818549;14678632;22874186	COCONUT:(CNP0229721);Natural Products:(UNPD116288 UNPD136793);PubChem:(9818549 14678632 22874186);SuperNatural:(SN00265309 SN00231707);MeSH:(9818549);KEGG:(C17698);PubMed	3178822	322.15012	61.62875	172_sirius_180	180
-3609	1	1	1	1	0.3030557991800881	-308.91905827488466	0.9999999999999999	73.7058363320258	C37H53NO8	[M + H]+	YZBLFMPOMVTDJY	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3	Cydectin	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	4.30000019	64930;6436009;9571036;9604461;9832912;14235095;16760141;23558728;44134376;53314971;59649240;59870765;59871900;72728820;71312368;73952297;76959154;86287400;89303230;91225373;91506576;91404637;91885488;91982112;102241683;121605796;124518878;125183518;125183519;125418996;125418999;125419000;125419001;129606000;129606001;129606002;129606003;131705665;134129585;131954608;134814437;139024302;139024303;139025345;139031013;139032988;138107101;137701808;137946897	NORMAN:(NS00000170);COCONUT:(CNP0348074);PubChem class - food;PubChem:(64930 6436009 9571036 9604461 9832912 14235095 16760141 23558728 44134376 53314971 59649240 59870765 59871900 72728820 71312368 73952297 76959154 86287400 89303230 91225373 91506576 91404637 91885488 91982112 102241683 121605796 124518878 125183518 125183519 125418996 125418999 125419000 125419001 129606000 129606001 129606002 129606003 131705665 134129585 131954608 134814437 139024302 139024303 139025345 139031013 139032988 138107101 137701808 137946897);additional;MeSH:(6436009 9571036 9604461 9832912 16760141 71312368 72728820 86287400 91885488 131954608 137701808 139031013);PubChem class - safety and toxic;Training Set;PubMed;PubChem class - drug	237781062	640.38562	850.665	10562_sirius_11312	11312
-3610	1	1	1	1	0.3029636605496773	-101.89423893889699	0.9999999999999999	29.13320358934318	C22H46N2O2	[M + H]+	KWTFEBYZFYIHFO	InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h23,25H,2-21H2,1H3,(H,24,26)	Ethanolaminoethyl stearamide	CCCCCCCCCCCCCCCCCC(=O)NCCNCCO	6.80000019	8838;22957533	HSDB:(141-21-9);NORMAN:(NS00014109);PubChem class - safety and toxic;PubChem:(8838 22957533)	67371522	371.36406	731.7475	9104_sirius_9726	9726
-3611	1	1	1	1	0.30295874428220293	-75.17873067546387	0.9999999999999999	121.33765433053283	C20H27NO3	[M + H]+	PXDVGFGXPVCNAB	InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3	null	CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC	4.0	118796522	NORMAN:(NS00017235);PubChem:(118796522);additional	786434	330.20668	311.58292968750004	2226_sirius_2284	2284
-3612	1	1	1	1	0.3029272918696041	-268.7812276727933	0.9999999999999999	36.01385816111545	C28H30N2O4	[M + H]+	AKRAYSGCOJUJFQ	InChI=1S/C28H30N2O4/c1-31-23-11-10-21(17-24(23)32-2)27(29-14-12-19-8-6-5-7-9-19)28-22-18-26(34-4)25(33-3)16-20(22)13-15-30-28/h5-11,13,15-18,27,29H,12,14H2,1-4H3	N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine	COC1=C(C=C(C=C1)C(C2=NC=CC3=CC(=C(C=C32)OC)OC)NCCC4=CC=CC=C4)OC	5.0	38371	PubChem:(38371);PubChem class - safety and toxic	67108866	459.22863	634.0425	7137_sirius_7557	7557
-3613	1	1	1	1	0.3028438844686783	-739.7695531022013	0.9994974874371859	69.66550702569315	C46H58N2O6	[M + H]+	HZCYLCAFDOFJTQ	InChI=1S/C46H58N2O6/c1-4-5-7-14-34-39(50)23-35(30-18-19-38(49)42(22-30)54-3)29(20-28-11-8-6-9-12-28)16-17-31-27-48-43-15-10-13-33-21-32(26-47-2)36-24-40(51)41(52)25-37(36)46(33,43)44(31)45(34)53/h6,8-9,11-12,18-19,22,24-25,29,31-35,43-45,47-49,51-53H,4-5,7,10,13-15,20-21,23,26-27H2,1-3H3	null	CCCCCC1C(C2C(CNC3C24C(CCC3)CC(C5=CC(=C(C=C45)O)O)CNC)C#CC(C(CC1=O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)O	7.93321753	""	COCONUT:(CNP0419368)	2097152	735.43713	811.4649999999999	10087_sirius_10806	10806
-3614	1	1	1	1	0.302633905375105	-54.259580324354154	0.9999999999999999	46.5852093702539	C16H16N2O3	[M + H]+	BUGCHAIWUSBYIZ	InChI=1S/C16H16N2O3/c1-11(19)17-13-3-7-15(8-4-13)21-16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)	Oprea1_347362	CC(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C	2.41393256	95125	MeSH:(95125);Training Set;PubChem:(95125);PubMed	16454	285.1239	283.9584375	1790_sirius_1836	1836
-3615	1	1	1	1	0.30262772471223837	-238.48558425411719	0.9999999999999999	76.33332366521043	C17H23NO6	[M + H]+	VEPJDXJBPAPOJL	InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	ethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate	CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1	2.0999999	54758795	PubChem:(54758795);PubChem class - safety and toxic	67108866	338.16043	371.3880639648438	3020_sirius_3108	3108
-3616	1	1	2	2	0.30245940733439125	-20.618952920567683	0.9999999999999999	132.31757335797192	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.4204	995.7093300746283	12688_sirius_13683	13683
-3617	1	1	1	1	0.30245061016373975	-348.9922472198954	0.9999999999999999	51.702392900877975	C23H31NO7	[M + H]+	ADMLIHRZBCNHNR	InChI=1S/C23H31NO7/c1-15(24-11-5-6-12-25)21(16-7-9-18(26)10-8-16)31-23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h7-10,13-15,21,24-26H,5-6,11-12H2,1-4H3	[2-(4-hydroxybutylamino)-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate	CC(C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NCCCCO	2.9000001	51540	PubChem:(51540);PubChem class - safety and toxic	67108866	434.2177	590.2925	6261_sirius_6602	6602
-3618	1	1	1	1	0.3024314822144237	-384.9822099214812	0.9999999999999999	22.88546871989343	C26H39NO4	[M + H]+	URAXPBQLFVGQED	InChI=1S/C26H39NO4/c1-27-15-14-20-16-23-25(31-18-30-23)26(29-2)24(20)21(27)17-22(28)19-12-10-8-6-4-3-5-7-9-11-13-19/h16,19,21H,3-15,17-18H2,1-2H3	1-cyclododecyl-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone	CN1CCC2=CC3=C(C(=C2C1CC(=O)C4CCCCCCCCCCC4)OC)OCO3	6.5999999	1765462;1765463;1765467;1765468;5096230	COCONUT:(CNP0367234);PubChem:(1765462 1765463 1765467 1765468 5096230);SuperNatural:(SN00103358 SN00103357);ZINC bio:(ZINC49586663 ZINC49586664)	3153922	430.29575	691.0325	8300_sirius_8846	8846
-3619	1	1	1	1	0.30242655766084364	-208.09037126936636	0.9999999999999999	141.1861596157336	C22H35NO2	[M + H]+	OVKKNJPJQKTXIT	InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide (20:5, n-3)	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO	4.69999981	5283450;13604139;44373478;54171584;101438819	COCONUT:(CNP0001524);HMDB:(13649);PubChem:(5283450 13604139 44373478 54171584 101438819);CHEBI:(71467);additional;PubChem class - bio and metabolites;Training Set;PubMed	19415146	346.27442	818.6171875	10169_sirius_10894	10894
-3620	1	1	1	1	0.3023812691537003	-168.32725031271505	0.9999999999999999	36.15406519144873	C17H26N2O3	[M + H]+	BCCREUFCSIMJFS	InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)	Roxit (TN)	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO	2.05652142	91276;36688208;71752046	NORMAN:(NS00005386);PubChem:(91276 36688208 71752046);ZINC bio:(ZINC01541892);MeSH:(91276);PubMed;PubChem class - drug	33824838	307.20222	298.00687500000004	2019_sirius_2073	2073
-3621	1	1	1	1	0.30236408469763254	-149.5095377297712	0.9999999999999999	57.6518035585615	C16H12N2O3	[M + H]+	HKHOVJYOELRGMV	InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)	Tocris-0619	C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	2.20563412	2055;5328771;5353387	PubChem:(2055 5328771 5353387);CHEBI:(92604);additional;MeSH:(5328771);PubChem class - safety and toxic;Training Set;PubMed	67649638	281.09247	334.1730533472346	2549_sirius_2626	2626
-3622	1	1	1	1	0.3022000192087386	-87.90373812974747	0.9999999999999999	95.19144617670347	C19H28O10	[M + H3N + H]+	ZRGXCWYRIBRSQA	InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	2-Phenylethyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-2.20000005	131129;14704521;52325692;52325693;52325694;52325695;101714791;102397351;124905186;124905187;124905188;124905189	HMDB:(41274);SuperNatural:(SN00039260 SN00240283 SN00039263 SN00039262 SN00298801 SN00039261);ZINC bio:(ZINC49600052 ZINC49600055 ZINC49600056 ZINC49600058);additional;MeSH:(131129);Plantcyc:(CPD-14735);PubMed;COCONUT:(CNP0148741);KNApSAcK:(36505);Natural Products:(UNPD101197 UNPD125865);PubChem:(131129 14704521 52325692 52325693 52325694 52325695 101714791 102397351 124905186 124905187 124905188 124905189);CHEBI:(136550);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14735)	20637822	434.20283	380.3639337158203	3097_sirius_3187	3187
-3623	1	1	2	2	0.30213602436943676	-230.12613962036357	0.9999999999999999	102.55798444328536	C28H42O15	[M - H2O + H]+	CXNWJPAWSQPEAE	InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)	null	CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)OC(=O)CC(C)(CC(=O)O)O)O	-0.12976937	""	COCONUT:(CNP0148655);Natural Products:(UNPD182955);SuperNatural:(SN00378704)	3178496	601.25021	421.1919921875	3541_sirius_3656	3656
-3624	1	5	1	2	0.30213295564734005	-770.0193665643638	0.6894472361809045	29.044465320321905	C46H65N3O3	[M + H]+	HDDNNWCXBCBTMU	InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3	null	CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C	8.25424099	""	COCONUT:(CNP0420854)	2097152	708.51196	933.2883637809753	11751_sirius_12610	12610
-3625	1	1	1	1	0.3021244317513713	-498.7296538250627	0.9999999999999999	17.21417132696513	C32H38N2O8	[M + H]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	579.27119	666.7542968749999	7738_sirius_8206	8206
-3626	1	1	1	1	0.3021179207509481	-126.7583949966052	0.9999999999999999	97.60050452470864	C19H28O11	[M + H3N + H]+	LLEMMFPELBNINR	InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2	Benzyl gentiobioside	C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.17968249	4155678;6453389;66961119;71716040;90470153;102412719;133562200	COCONUT:(CNP0298927);HMDB:(41515);Natural Products:(UNPD88891);PubChem:(4155678 6453389 66961119 71716040 90470153 102412719 133562200);SuperNatural:(SN00163157 SN00259125);additional;PubChem class - bio and metabolites;MeSH:(4155678 6453389 133562200);Training Set;PubMed	20496462	450.19767	332.235625	2495_sirius_2569	2569
-3627	1	1	1	1	0.3020477868335759	-183.06027615203521	0.0	53.792838573568545	C18H14N2O3	[M + H3N + H]+	SWXJDSKWSKGJET	InChI=1S/C18H14N2O3/c1-23-13-6-4-12(5-7-13)17(22)11-20-15-8-9-16(21)18-14(15)3-2-10-19-18/h2-11,21H,1H3	5-(p-Anisoylmethylenamino)-8-quinolinol	COC1=CC=C(C=C1)C(=O)C=NC2=C3C=CC=NC3=C(C=C2)O	3.01247025	117665	PubChem:(117665);PubChem class - safety and toxic	67108866	324.13508	191.6275	761_sirius_781	781
-3628	1	1	1	1	0.3020399924168766	-188.59461602490217	0.9999999999999999	60.84018306170272	C16H25NO4	[M - H4O2 + H]+	AQNDDEOPVVGCPG	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3	(+-)-Esmolol	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	2.34741974	59768;25271656;28125476;71316424	HMDB:(14333);ZINC bio:(ZINC00000257 ZINC00896523);additional;MeSH:(59768);PubMed;NORMAN:(NS00002313);COCONUT:(CNP0333120);PubChem:(59768 25271656 28125476 71316424);CHEBI:(88206 60075 60074);PubChem class - bio and metabolites;KEGG:(C06980);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349038	260.16465	684.3924999999999	8185_sirius_8720	8720
-3629	1	1	1	1	0.302019615823225	-24.974306580954657	0.9999999999999999	42.644306097717305	C33H40O19	[M + H]+	SPWIYFDXMWFJMA	InChI=1S/C33H40O19/c1-10-21(39)24(42)27(45)32(47-10)52-31-26(44)23(41)17(8-34)49-30(31)20-14(38)7-16(50-33-28(46)25(43)22(40)18(9-35)51-33)19-13(37)6-15(48-29(19)20)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-28,30-36,38-46H,8-9H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C4C(=C(C=C3O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)CO)O)O)O)O)O	-3.20000005	45360168;124903681;124903682;124903683;124903684	COCONUT:(CNP0347105);Training Set;PubChem:(45360168 124903681 124903682 124903683 124903684);additional	2637826	741.22429	279.31937500000004	1707_sirius_1751	1751
-3630	1	1	1	1	0.30187415969906195	-147.6411502092664	0.9999999999999999	91.32641279069338	C9H7NO5	[M + H]+	VWPOICRZRFJFMA	InChI=1S/C9H7NO5/c1-5(11)6-3-2-4-7(10(14)15)8(6)9(12)13/h2-4H,1H3,(H,12,13)	2-Acetyl-6-nitrobenzoic acid	CC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O	1.0773232	11458461	PubChem:(11458461);PubChem class - safety and toxic	67108866	210.04034	226.39711237918385	1078_sirius_1108	1108
-3631	1	1	1	2	0.3018342104183295	-284.12971118683953	0.557286432160804	51.96422629041922	C12H20N4O3	[M + Na]+	MMFKFJORZBJVNF	InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)	Histidylleucine	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	-2.20000005	189008;440549;6992010;28054378;28054380;40739820	HMDB:(28889);PubChem:(189008 440549 6992010 28054378 28054380 40739820);CHEBI:(5729);ZINC bio:(ZINC05633008 ZINC08469299 ZINC08469300 ZINC08469318);additional;PubChem class - bio and metabolites;MeSH:(189008 440549);KEGG:(C05010);PubMed;PubChem class - drug;Biocyc:(CPD-21539)	50866542	291.14264	525.03	4946_sirius_5155	5155
-3632	1	1	1	1	0.30178279524923785	-287.5867573192856	0.9999999999999999	33.98828809077448	C20H25NO9	[M + Na]+	RTIVQWVVADQPHA	InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)	Oprea1_031329	CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	630198;6550338;6618206;11080364;22296280;24130496;40634137;40634138;46783422;51425678;51425679;71751543;98175701;124523745;124523919;124555394;124555443;126969049	COCONUT:(CNP0313449);PubChem:(630198 6550338 6618206 11080364 22296280 24130496 40634137 40634138 46783422 51425678 51425679 71751543 98175701 124523745 124523919 124555394 124555443 126969049);SuperNatural:(SN00081241);PubMed;ZINC bio:(ZINC08833999)	3153986	446.14274	302.661484375	2096_sirius_2153	2153
-3633	1	1	1	1	0.301751553099131	-80.01331567365011	0.9999999999999999	176.4583808988217	C21H24O6	[M + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	373.16521	539.6175	5281_sirius_5516	5516
-3634	1	1	1	1	0.30174345172092865	-128.82113441328352	0.9999999999999999	44.103159410526416	C12H11N3O2	[M + H]+	DXVKZDBYLFVMFB	InChI=1S/C12H11N3O2/c1-9(16)15-10-3-5-11(6-4-10)17-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,16)	Oprea1_692558	CC(=O)NC1=CC=C(C=C1)OC2=NC=CC=N2	1.20000005	1487531	PubChem:(1487531);PubMed;PubChem class - bio and metabolites	16777282	230.09306	147.41470703125	596_sirius_610	610
-3635	1	1	1	1	0.30169897349457797	-318.09888012254953	0.9999999999999999	58.14935758170065	C28H29NO7	[M + H]+	ICUAPJINGJGHPQ	InChI=1S/C28H29NO7/c1-34-24-15-19(6-9-23(24)32)27-22(16-30)21-13-18(14-25(35-2)28(21)36-27)5-10-26(33)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,22,27,30-32H,11-12,16H2,1-2H3,(H,29,33)	null	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NCCC4=CC=C(C=C4)O	3.5	46910181;102004651;101204054;133562014	COCONUT:(CNP0219018);KNApSAcK:(37219);Natural Products:(UNPD120590);PubChem:(46910181 102004651 101204054 133562014);SuperNatural:(SN00264052)	3178514	492.20239	454.312353515625	3952_sirius_4085	4085
-3636	1	1	2	2	0.30159590381882373	-155.76416368529962	0.9999999999999999	147.09913104245905	C23H30O8	[M + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	435.2024	648.424609375	7451_sirius_7900	7900
-3637	1	1	1	1	0.3015447497061873	-676.8072036427469	0.9999999999999999	41.632227399518165	C47H84N2O2	[M + H]+	QYXQEGJRIIXUNQ	InChI=1S/C47H84N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-49(46(50)47(51)40-39-45(48)43-37-33-34-38-44(43)47)42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-39,51H,3-32,35-36,40-42,48H2,1-2H3	4-amino-1-hydroxy-N,N-dioctadecyl-2H-naphthalene-1-carboxamide	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C1(CC=C(C2=CC=CC=C21)N)O	18.1000004	20841950	PubChem:(20841950);NORMAN:(NS00055758)	262146	709.6608	1028.35201171875	13018_sirius_14040	14040
-3638	1	1	1	1	0.3015227878697319	-167.50305184421663	0.9999999999999999	86.32545276181311	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.43194	993.854765625	12670_sirius_13662	13662
-3639	1	1	1	1	0.3015041886242686	-149.83652534787052	0.9999999999999999	151.56553003692218	C16H21NO	[M + H]+	UYBXDDGLSMPWAN	InChI=1S/C16H21NO/c18-16-14(12-17-10-4-1-5-11-17)9-8-13-6-2-3-7-15(13)16/h2-3,6-7,14H,1,4-5,8-12H2	1-Piperidinomethyl-tetralon-2	C1CCN(CC1)CC2CCC3=CC=CC=C3C2=O	2.9000001	20830	PubChem:(20830);PubChem class - safety and toxic	67108866	244.16999	699.1125	8432_sirius_8990	8990
-3640	1	1	1	1	0.3015013490570797	-142.54993807794148	0.9999999999999999	49.417374373972415	C15H16O9	[M + H]+	KRKMNGLGYXJMBZ	InChI=1S/C15H16O9/c16-9(17)6-5-7-3-1-2-4-8(7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)	null	C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	0.0	89066608;131837805	COCONUT:(CNP0363075);HMDB:(134049 141335);Natural Products:(UNPD151234);PubChem:(89066608 131837805);SuperNatural:(SN00399326);PubChem class - bio and metabolites;EcoCyc Mine;KEGG Mine	25789759498	341.08732	289.58500000000004	1876_sirius_1925	1925
-3641	1	1	1	1	0.30147676036997934	-70.76769088064945	0.9999999999999999	36.01954734533581	C30H26O12	[M + H]+	HIVMDOSHUCWOJU	InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-8-4-16(5-9-19)22-13-21(34)26-20(33)11-18(32)12-23(26)41-22/h1-13,24,27-33,36-38H,14H2	null	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)O)O)O)O	2.46233344	44583919;44245039;101404971;122625276	COCONUT:(CNP0115684);Natural Products:(UNPD2386 UNPD46790);PubChem:(44583919 44245039 101404971 122625276);SuperNatural:(SN00248042 SN00342107);PubMed	3178562	579.15093	399.98875	3333_sirius_3439	3439
-3642	1	1	1	2	0.3011638755025233	-13.821704658807686	0.9738693467336685	62.23179160095096	C16H12O6	[M + H]+	VJJZJBUCDWKPLC	InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3	Isokaempferide	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	2.19950652	5280862	SuperNatural:(SN00013625);ZINC bio:(ZINC05732268);additional;MeSH:(5280862);Plantcyc:(CPD-14950);PubMed;COCONUT:(CNP0099532 CNP0302990);KNApSAcK:(1062);Natural Products:(UNPD59371);PubChem:(5280862);YMDB Mine;CHEBI:(1579);PubChem class - bio and metabolites;KEGG:(C05902);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-14950)	34447485302	301.07167	482.86089843750005	4309_sirius_4465	4465
-3643	1	1	2	2	0.30111896076132166	-120.32820137618363	0.9999999999999999	88.74596549979132	C15H20O4	[M + H]+	YSXMEQLBMFBNHF	InChI=1S/C15H20O4/c1-10(2)12(16)7-6-11-8-13(17-3)15(19-5)14(9-11)18-4/h6-10H,1-5H3	4-Methyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one	CC(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	3.0	6446790	PubChem:(6446790);PubChem class - safety and toxic	67108866	265.14359	636.34078125	7214_sirius_7644	7644
-3644	1	1	1	1	0.30086453749773995	-69.03727250514083	0.9999999999999999	68.75068573517804	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11753	700.00828125	8499_sirius_9060	9060
-3645	1	1	1	1	0.300863700474962	-454.27011584512377	0.9989949748743717	75.08775886561473	C24H31NO11	[M + H]+	MHNJTKNRPPKGFQ	InChI=1S/C24H31NO11/c1-3-33-17(28)5-4-11-6-13-14(12-7-16(27)25-8-12)10-34-22(13)23(32-2)21(11)36-24-20(31)19(30)18(29)15(9-26)35-24/h6,10,12,15,18-20,24,26,29-31H,3-5,7-9H2,1-2H3,(H,25,27)	null	CCOC(=O)CCC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)OC=C2C4CC(=O)NC4	0.2091178	""	COCONUT:(CNP0164265);SuperNatural:(SN00171262)	3145728	510.19771	207.80124999999998	912_sirius_938	938
-3646	1	1	1	1	0.3006476050742843	-170.963044956193	0.9999999999999999	65.03012164261878	C15H8O7	[M + H]+	ZJXVNNSMRGTDBI	InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	Emodic acid	C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O	1.89999998	361510	COCONUT:(CNP0138605 CNP0388349);Natural Products:(UNPD109351);PubChem:(361510);SuperNatural:(SN00006163 SN00354930);CHEBI:(93655);ZINC bio:(ZINC03977762);additional;Training Set;PubMed;KEGG Mine	8593662050	301.03512	288.6875	1861_sirius_1910	1910
-3647	1	1	1	1	0.3006231450687723	-134.27275141819027	0.9999999999999999	79.2879301343459	C13H14O2	[M + H]+	ILNZTQHAUGSLGG	InChI=1S/C13H14O2/c1-2-3-6-11-9-10-7-4-5-8-12(10)15-13(11)14/h4-5,7-9H,2-3,6H2,1H3	3-Butylcoumarin	CCCCC1=CC2=CC=CC=C2OC1=O	3.79999995	48228	PubChem:(48228);PubChem class - safety and toxic	67108866	203.10689	638.564878540039	7248_sirius_7683	7683
-3648	1	1	1	1	0.3004279692655228	-36.05198494398187	0.9999999999999999	147.51967525209974	C28H32O15	[M + H]+	GHHBRJNUNAWXEV	InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3	6,8-Di-C-glucopyranosylgenkwanin	COC1=C(C(=C2C(=O)C=C(OC2=C1C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O	-1.89999998	14583627;44258334;44258338;102147928;131752186	COCONUT:(CNP0119429);HMDB:(37414);KNApSAcK:(6283);Natural Products:(UNPD83028);PubChem:(14583627 44258334 44258338 102147928 131752186);SuperNatural:(SN00363266);PubChem class - bio and metabolites;KEGG Mine	8609890330	609.18207	309.595	2200_sirius_2257	2257
-3649	1	1	1	1	0.3003599790905833	-78.72954034701753	0.9999999999999999	80.2988363019131	C16H27NO	[M + H]+	UAIYHWLHQSKQLW	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3	null	CCCCCCCC=CC=CC(=O)N1CCCC1	4.80000019	10999431	COCONUT:(CNP0115800);HMDB:(38841);KNApSAcK:(31479);Natural Products:(UNPD23688);PubChem:(10999431);SuperNatural:(SN00381487);CHEBI:(70093);PubChem class - bio and metabolites;PubMed	19955834	250.21686	782.5997850588163	9778_sirius_10468	10468
-3650	1	1	1	1	0.30032775037005977	-150.08351328279258	0.9999999999999999	32.155080529203	C17H17NO3	[M + H]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	284.12879	661.25125	7614_sirius_8069	8069
-3651	1	1	3	3	0.3002989291780289	-49.44258573672514	0.9999999999999999	102.4287867231103	C29H50O3	[M - H2O + H]+	URYLCCKXLNXSRS	InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3	13''-OH-alpha-tocopherol	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)CO)C(=C1O)C)C	9.30000019	45479210;53481465	COCONUT:(CNP0317245);HMDB:(12559);PubChem:(45479210 53481465);CHEBI:(84962);PubChem class - bio and metabolites;Plantcyc:(CPD-11960);PubMed;Biocyc:(CPD-11960);KEGG Mine	8608942186	429.37324	896.5780500663514	11183_sirius_11975	11975
-3652	1	1	1	1	0.30025931580781096	-104.20774235838763	0.9989949748743717	40.0900573987672	C23H24O8	[M + H]+	BFKORKXLSJUYSS	InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3	.beta.-Peltatin, O-methyl-	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC)COC3=O	3.29999995	159962;3581045;21768735;92144431;92468358;92468359;101589722;101618921;118701100	SuperNatural:(SN00157238 SN00254048);ZINC bio:(ZINC14638391);MeSH:(159962);Plantcyc:(CPD-8961);PubMed;COCONUT:(CNP0289405);KNApSAcK:(2616);Natural Products:(UNPD194752 UNPD5350);PubChem:(159962 3581045 21768735 92144431 92468358 92468359 101589722 101618921 118701100);CHEBI:(10437);PubChem class - bio and metabolites;KEGG:(C10730);Biocyc:(CPD-8961)	20097398	429.15546	542.6193359375	5334_sirius_5574	5574
-3653	1	1	1	1	0.3002342435128156	-223.69631226862907	0.6090452261306533	50.75665797514919	C16H18N2O4S	[M + H]+	HSAPLXUGGAVLKM	InChI=1S/C16H18N2O4S/c1-2-12-5-3-4-6-15(12)22-11-16(19)18-13-7-9-14(10-8-13)23(17,20)21/h3-10H,2,11H2,1H3,(H,18,19)(H2,17,20,21)	Oprea1_673600	CCC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N	2.53241062	724755	PubChem:(724755);PubMed;CHEBI:(107679)	98	335.10682	180.7290625	714_sirius_734	734
-3654	1	1	1	1	0.30018492060045016	-114.0737384578368	0.9999999999999999	49.17029953741914	C17H13NO4	[M + H]+	QKAHURDEAZTVNH	InChI=1S/C17H13NO4/c1-21-12-5-3-4-8-9(12)6-11-14-10(17(20)18-11)7-13(22-2)16(19)15(8)14/h3-7,19H,1-2H3,(H,18,20)	null	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3O)OC	2.9000001	5317823	COCONUT:(CNP0343595);KNApSAcK:(28314);Natural Products:(UNPD144896);PubChem:(5317823);SuperNatural:(SN00159210)	3178514	296.09242	594.590625	6307_sirius_6651	6651
-3655	1	1	2	2	0.3000847517162848	-66.7537358583896	0.9999999999999999	155.6322504252842	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11246	639.6123291015625	7264_sirius_7699	7699
-3656	1	1	1	1	0.30001640950269526	-179.8474842871961	0.9999999999999999	120.60534452524722	C15H19NO6	[M + H]+	GGHSWVWWERTCTE	InChI=1S/C15H19NO6/c1-10(17)22-14-12(19-2)8-11(9-13(14)20-3)15(18)16-4-6-21-7-5-16/h8-9H,4-7H2,1-3H3	N-(4-Acetoxy-3,5-dimethoxybenzoyl)morpholine	CC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCOCC2)OC	0.699999988	3047876	PubChem:(3047876);PubChem class - safety and toxic	67108866	310.12924	310.53125	2211_sirius_2269	2269
-3657	1	1	1	1	0.2999982307259748	-76.81159614380512	0.9999999999999999	126.07574484267012	C20H27NO3	[M + H]+	PAXQNYHJDFKFEU	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2	4.91886902	25255091	COCONUT:(CNP0275302);HMDB:(33448);Natural Products:(UNPD164720);PubChem:(25255091);SuperNatural:(SN00159018);PubChem class - bio and metabolites;PubMed	19955786	330.2068	737.9588427734375	9186_sirius_9815	9815
-3658	1	1	1	1	0.29998967231376905	-140.21573528611532	0.9999999999999999	48.24437744175818	C22H24O4	[M + H]+	MQSZHVFJSFLOMO	InChI=1S/C22H24O4/c1-22(2)10-9-18-19(26-22)8-5-14-11-15(13-25-21(14)18)17-7-6-16(23-3)12-20(17)24-4/h5-10,12,15H,11,13H2,1-4H3	Glabridin dimethyl ether	CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)OC)OC)C	4.5	480856	COCONUT:(CNP0071101);Training Set;PubChem:(480856);PubMed;additional	2637890	353.17501	516.4725000000001	4800_sirius_5001	5001
-3659	1	1	1	1	0.29996230529195395	-50.5204056203692	0.9999999999999999	62.44688143037077	C20H37NO	[M + H]+	DVBUHWFEXOSULX	InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)	(2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide	CCCCCCCCCCCC=CC=CC(=O)NCC(C)C	7.5999999	6442402	COCONUT:(CNP0363255);Natural Products:(UNPD182625 UNPD215915 UNPD92338);PubChem:(6442402);SuperNatural:(SN00316994 SN00271324)	3178498	308.29573	999.0487318535342	12734_sirius_13731	13731
-3660	1	2	1	1	0.29980784121655085	-322.6838318908952	0.9979899497487436	123.41455796721378	C35H56N2O6	[M + H]+	UEBMLYZEQXVMQL	InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)	N''-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-	CC(C(=O)NCC(=O)O)NC(=O)C12CCC(CC1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)(C)C	5.5999999	44570740	COCONUT:(CNP0242873);PubChem:(44570740);PubMed	2097218	601.42192	985.921875	12573_sirius_13544	13544
-3661	1	1	2	2	0.2997267198328582	-151.4357426671298	0.04120603015075377	55.1519824600364	C18H14N2O3	[M + H3N + H]+	SMZOPJDSHVNPHT	InChI=1S/C18H14N2O3/c21-16-15(10-9-11-5-1-4-8-14(11)19-16)20-17(22)12-6-2-3-7-13(12)18(20)23/h1-8,15H,9-10H2,(H,19,21)	2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)isoindole-1,3-dione	C1CC2=CC=CC=C2NC(=O)C1N3C(=O)C4=CC=CC=C4C3=O	2.20000005	14010680;92977922;92977923	PubChem class - safety and toxic;PubChem:(14010680 92977922 92977923);PubMed	67108930	324.13495	177.88375	692_sirius_712	712
-3662	1	1	1	4	0.29967444986825265	-282.68538504416045	0.48492462311557794	30.7508351632638	C26H44N6O10	[M + H]+	AIIMEDSYFQMYRL	InChI=1S/C26H44N6O10/c1-12(2)9-17(23(38)28-14(5)26(41)42)31-25(40)19(11-21(35)36)32-24(39)18(10-13(3)4)30-22(37)16(29-15(6)33)7-8-20(27)34/h12-14,16-19H,7-11H2,1-6H3,(H2,27,34)(H,28,38)(H,29,33)(H,30,37)(H,31,40)(H,32,39)(H,35,36)(H,41,42)	null	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C	-1.05429852	71305080	PubChem:(71305080);PubMed;PubChem class - bio and metabolites	16777282	601.31829	611.48	6662_sirius_7034	7034
-3663	1	1	1	1	0.29967219146339613	-39.42517538828749	0.9999999999999999	34.54908867932293	C23H30O7	[M + Na]+	KKEKLEUWEJUCRA	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3	(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	10669698;14018327;10477119;25751148;25751149	COCONUT:(CNP0320712);HMDB:(30828);KNApSAcK:(46357);Natural Products:(UNPD114124 UNPD52715);PubChem:(10669698 14018327 10477119 25751148 25751149);SuperNatural:(SN00019870 SN00019869 SN00019871 SN00019872);ZINC bio:(ZINC13311420 ZINC13311422 ZINC13311424 ZINC13311426);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	441.18885	700.4613568115235	8446_sirius_9005	9005
-3664	1	1	1	2	0.29951945235297633	-421.2551947340079	0.877889447236181	45.82310629065152	C31H36N2O7	[M + H]+	YJWPUUBAPPPRCX	InChI=1S/C31H36N2O7/c1-20-17-24(34)28-21(2)23(29(38)40-25(28)18-20)19-26(35)33-15-12-31(13-16-33,22-9-5-3-6-10-22)30(39)32-14-8-4-7-11-27(36)37/h3,5-6,9-10,17-18,34H,4,7-8,11-16,19H2,1-2H3,(H,32,39)(H,36,37)	6-[[1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]hexanoic acid	CC1=CC(=C2C(=C(C(=O)OC2=C1)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCCCC(=O)O)C)O	3.0999999	6236142	COCONUT:(CNP0050690 CNP0389445);PubChem:(6236142);SuperNatural:(SN00110156);ZINC bio:(ZINC70701287)	3153922	549.26025	644.341953125	7373_sirius_7819	7819
-3665	1	1	1	1	0.2995024608178424	-248.59033213168863	0.9999999999999999	93.14918728933009	C18H25NO10	[M + H]+	YOXSIQUWTMPLFS	InChI=1S/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-10(27-2)4-6-11/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)	null	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2=CC=C(C=C2)OC)O	-1.10000002	139598062	PubChem:(139598062);NORMAN:(NS00049833)	262146	416.15575	386.04625	3169_sirius_3261	3261
-3666	1	1	1	1	0.2994123514794848	-90.75692107968243	0.9999999999999999	109.36570959602155	C24H32O8	[M + H]+	DUVOJNBKVJQATO	InChI=1S/C24H32O8/c1-26-18-8-14(9-19(27-2)23(18)30-5)7-16-13-32-22(17(16)12-25)15-10-20(28-3)24(31-6)21(11-15)29-4/h8-11,16-17,22,25H,7,12-13H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC	3.47165561	""	COCONUT:(CNP0321241);Natural Products:(UNPD82467);SuperNatural:(SN00273572)	3178496	449.21702	676.5562500000001	8059_sirius_8573	8573
-3667	1	2	1	5	0.2993851892234091	-406.19535467361055	0.17889447236180905	26.39035778900212	C22H29N3O6S	[M + K]+	XDPGLRIFEVLTPI	InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)	null	COC1=CC=CC=C1NC(=O)NC2CCC(OC2CO)CCNS(=O)(=O)C3=CC=CC=C3	2.29999995	54638973;54638974;54638975;54638976;54638977;54638978;54638979;54638980	PubChem:(54638973 54638974 54638975 54638976 54638977 54638978 54638979 54638980);CHEBI:(98633 102553 103208 101464 100902 100899 99759 97698)	34	502.14133	165.9763671875	644_sirius_661	661
-3668	1	1	1	1	0.29926040555406863	-32.07434699301996	0.9999999999999999	5144.00655449882	C21H26O5	[M + H3N + H]+	UWQAGEKVHIFTRM	InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6,8-14,21-22H,1,7H2,2-5H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2)CC=C)OC	4.19999981	9998500;44566604;44566613;102586103;102586104	COCONUT:(CNP0242579);Natural Products:(UNPD223539);PubChem:(9998500 44566604 44566613 102586103 102586104);PubMed	2129986	376.21257	544.5174999999999	5355_sirius_5596	5596
-3669	1	1	1	1	0.2992329375192476	-203.94810113019795	0.9999999999999999	37.89940207399066	C20H18N2O4	[M + H]+	AYLNMTAKUNAQDS	InChI=1S/C20H18N2O4/c1-13(23)16-11-22(17-5-3-2-4-15(16)17)9-8-20(24)21-14-6-7-18-19(10-14)26-12-25-18/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)	null	CC(=O)C1=CN(C2=CC=CC=C21)CCC(=O)NC3=CC4=C(C=C3)OCO4	2.20000005	49652117	COCONUT:(CNP0215922);PubChem:(49652117);SuperNatural:(SN00102134);ZINC bio:(ZINC40309223)	3153922	351.13439	558.726796875	5616_sirius_5891	5891
-3670	1	1	1	1	0.2992276457375615	-140.99844867914635	0.9999999999999999	90.17618658410849	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30548	925.6271875	11637_sirius_12486	12486
-3671	1	1	1	1	0.29920926155529226	-66.62724999587105	0.9999999999999999	152.25131420502944	C20H22O4	[M + H]+	ASUIJWWJFVZGGG	InChI=1S/C20H22O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h4,6-7,9-11,13,21H,1,5,8,12H2,2-3H3	null	CC(CC1=CC2=C(C=C1)OCO2)C3=C(C(=CC(=C3)CC=C)OC)O	5.0	51136489;52316240;52316241	COCONUT:(CNP0297868);Training Set;PubChem:(51136489 52316240 52316241);SuperNatural:(SN00039100 SN00039101);ZINC bio:(ZINC49181115 ZINC49181118)	3170306	327.1597	711.6907690429688	8712_sirius_9293	9293
-3672	1	1	1	1	0.29916077098196703	-170.37000022633214	0.9999999999999999	66.95726753026341	C15H17NO2	[M + H]+	BLQPPHRONOIFIJ	InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3	Oprea1_290118	COC1=CC=C(C=C1)CNC2=CC=C(C=C2)OC	3.29999995	4131497;101373997	PubChem:(4131497 101373997);PubChem class - safety and toxic	67108866	244.13358	613.2974999999999	6674_sirius_7046	7046
-3673	1	1	1	1	0.2990352435723147	-195.52115311534138	0.9999999999999999	24.041624314690143	C14H17NO5	[M + K]+	HABRVLDLGFSKNH	InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)	[4-(2-acetamidoethyl)-2-acetyloxyphenyl] acetate	CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.0	335080	COCONUT:(CNP0297844);Natural Products:(UNPD53591);PubChem:(335080)	2129922	318.07448	374.15999999999997	3036_sirius_3124	3124
-3674	1	1	1	1	0.2990016876093769	-283.99518160071375	0.9999999999999999	38.02339043041097	C31H36N2O8	[M + Na]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	587.23732	639.7955337524414	7283_sirius_7721	7721
-3675	1	4	1	2	0.2989538012653241	-741.2752464385429	0.7	32.872743374666484	C46H65N3O3	[M + H]+	HDDNNWCXBCBTMU	InChI=1S/C46H65N3O3/c1-29(26-48-3)35-22-40(49-27-35)33-9-6-10-36(20-33)43(2)42-34-12-14-37(28-50)46(42,47)41-11-7-8-31-21-39(51)15-13-32(31)18-30-19-38(45(41,24-34)52-43)25-44(23-30)16-4-5-17-44/h13,15,21-22,27,29-30,33-34,36-38,41-42,48-51H,4-6,8-10,12,14,16-20,23-26,28,47H2,1-3H3	null	CC(CNC)C1=CNC(=C1)C2CCCC(C2)C3(C4C5CCC(C4(C6C#CCC7=C(CC8CC(C6(C5)O3)CC9(C8)CCCC9)C=CC(=C7)O)N)CO)C	8.25424099	""	COCONUT:(CNP0420854)	2097152	708.51252	1020.2812617289837	12932_sirius_13948	13948
-3676	1	1	1	1	0.2987750792230041	-104.35419858282853	0.9999999999999999	116.34252247489549	C20H28O12	[M + H3N + H]+	STSLPRRNSYCFTQ	InChI=1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2	null	C1=CC=C(C=C1)CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.5999999	75368748;133562288	COCONUT:(CNP0102467);Training Set;PubChem:(75368748 133562288);additional	2637826	478.19273	196.043974609375	829_sirius_852	852
-3677	1	1	1	1	0.29874900467976345	-245.18307616015244	0.9999999999999999	127.01986215407364	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.35885	903.0325	11279_sirius_12087	12087
-3678	1	1	1	1	0.29872120237322775	-151.20156717593795	0.9999999999999999	159.38676111344603	C24H30O7	[M + H]+	SVCDSCSVRZHKRQ	InChI=1S/C24H30O7/c1-8-11-24(14-21(30-7)20(29-6)13-22(24)26)15(2)23(31-16(3)25)17-9-10-18(27-4)19(12-17)28-5/h8-10,12-15,23H,1,11H2,2-7H3	[(1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl] acetate	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)C2(C=C(C(=CC2=O)OC)OC)CC=C	3.5	11510246	COCONUT:(CNP0264956);KNApSAcK:(41767);Natural Products:(UNPD186175);PubChem:(11510246);SuperNatural:(SN00158969);PubMed	3178578	431.20691	632.4359375	7101_sirius_7514	7514
-3679	1	1	1	1	0.2987122203444267	-231.1486007261723	0.18693467336683414	51.21685340930694	C19H28N2O5	[M + H]+	YOPJWEHYUXRVBZ	InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)	4-[3-[(4-pentoxybenzoyl)amino]propanoylamino]butanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	2.0999999	3769733;3769734	COCONUT:(CNP0070711 CNP0361006);PubChem:(3769733 3769734);SuperNatural:(SN00066393);ZINC bio:(ZINC04023582)	3153922	365.20771	455.13374999999996	3969_sirius_4103	4103
-3680	1	1	1	1	0.29863243473014245	-99.2421542794193	0.9999999999999999	55.41893065522219	C19H21NO3	[M + H]+	BOCPRXXDPIIUFA	InChI=1S/C19H21NO3/c1-20-9-8-11-4-6-14(22-2)18-16(11)13(20)10-12-5-7-15(23-3)19(21)17(12)18/h4-7,13,21H,8-10H2,1-3H3	null	CN1CCC2=C3C1CC4=C(C3=C(C=C2)OC)C(=C(C=C4)OC)O	3.42701817	""	COCONUT:(CNP0244832);Natural Products:(UNPD112230);SuperNatural:(SN00364691)	3178496	312.1604	319.3167694091797	2334_sirius_2402	2402
-3681	1	1	1	1	0.29854458688770824	-335.8188211194733	0.9994974874371858	110.25436133686429	C26H31NO7	[M + H]+	GRGBRUWUFWKXFY	InChI=1S/C26H31NO7/c1-6-33-21-14-17(7-9-19(21)28)23-22(25(30)26(31)27(23)11-12-32-5)24(29)18-8-10-20(16(4)13-18)34-15(2)3/h7-10,13-15,23,28-29H,6,11-12H2,1-5H3	5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-{[3-methyl-4-(meth ylethoxy)phenyl]carbonyl}-3-pyrrolin-2-one	CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCOC)O	3.9000001	4463484;6116642;16429254;40928094;40928095;98346037;98346039	PubChem:(4463484 6116642 16429254 40928094 40928095 98346037 98346039);PubChem class - safety and toxic	67108866	470.218	655.27875	7552_sirius_8006	8006
-3682	1	1	1	1	0.298501454833583	-107.11764526390589	0.9964824120603014	67.99960260922343	C8H9N5O4	[M + H]+	MICNQLKUSOVNNG	InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)	9-Carboxymethoxymethylguanine	C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N	-1.60000002	135508007;139025645	NORMAN:(NS00009477);MeSH:(135508007);HMDB:(60805);PubChem:(135508007 139025645);PubMed	262222	240.07308	62.98388336181641	230_sirius_238	238
-3683	1	2	1	1	0.29847496366860027	-518.3125068639102	0.9999999999999999	81.75344470715999	C44H50N2O7	[M + H]+	VLYMWZQXXRYICX	InChI=1S/C44H50N2O7/c45-26-52-40-21-29(12-16-37(40)48)11-14-33(47)24-38(49)35-15-13-30-22-31(19-27-7-3-1-4-8-27)41(35)36-25-39(50)43(51)44(42(30)36)53-34-17-18-46-32(23-34)20-28-9-5-2-6-10-28/h1-10,12-13,15-16,21,25,30-32,34-35,38,41,46,48-51H,11,14,17-20,22-24,26,45H2/p+1	null	C1C[NH2+]C(CC1OC2=C3C4CC(C(C3=CC(=C2O)O)C(C=C4)C(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6)CC7=CC=CC=C7	0.0	""	COCONUT:(CNP0068481 CNP0098646);SuperNatural:(SN00175835)	3145728	719.36973	743.09125	9262_sirius_9901	9901
-3684	1	1	1	1	0.298414553507442	-336.7815141417042	0.9999999999999999	79.12577662468998	C29H31NO9	[M + H]+	KVANPJNLASAFQY	InChI=1S/C29H31NO9/c1-16-9-7-8-10-19(16)39-28(33)17-11-12-20-24(38-15-37-20)22(17)23-18(27(32)30-29(2,3)14-31)13-21(34-4)25(35-5)26(23)36-6/h7-13,31H,14-15H2,1-6H3,(H,30,32)	(2-methylphenyl) 4-[6-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,3,4-trimethoxyphenyl]-1,3-benzodioxole-5-carboxylate	CC1=CC=CC=C1OC(=O)C2=C(C3=C(C=C2)OCO3)C4=C(C(=C(C=C4C(=O)NC(C)(C)CO)OC)OC)OC	4.30000019	3074363	PubChem:(3074363);PubChem class - safety and toxic	67108866	538.20765	599.07125	6362_sirius_6707	6707
-3685	1	2	1	5	0.2983168006475218	-685.4696025363525	0.03819095477386935	34.91309351447046	C19H22N3O8P	[M + K]+	ZKRVORCIWHTEPV	InChI=1S/C19H22N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7,13,16,21,23H,6,8-9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)	null	CC1=NC=C(C(=C1O)CNC(CC2C3=CC=CC=C3NC2=O)C(=O)O)COP(=O)(O)O	-2.9000001	134158363	PubChem:(134158363);PubChem class - bio and metabolites	16777218	490.07742	244.9025	1255_sirius_1289	1289
-3686	1	1	1	2	0.2983007116390528	-185.37753801454463	0.9819095477386937	36.781692798061265	C15H21NO8	[M + H]+	LZYYZVIACZQHFH	InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3	Bauhinin	COC1C=CC(=CC#N)C(C1O)OC2C(C(C(C(O2)CO)O)O)O	-2.79999995	6442526;78410236	COCONUT:(CNP0201277);Natural Products:(UNPD218022);PubChem:(6442526 78410236);KEGG Mine	8592064514	344.13433	260.675	1450_sirius_1488	1488
-3687	1	1	2	2	0.2982392939940486	-63.83087620969168	0.9999999999999999	215.68122320781637	C13H16O5	[M + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	253.10716	704.3894140625	8570_sirius_9140	9140
-3688	1	1	2	2	0.2982185126993111	-78.72584212060546	0.9999999999999999	167.11712353571	C40H56O5	[M + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	617.41972	843.9849999999999	10475_sirius_11218	11218
-3689	1	2	1	3	0.29808081753856197	-256.0964879198326	0.771859296482412	31.801650188807024	C29H25NO5	[M + H]+	VROXEOUDTGBAOV	InChI=1S/C29H25NO5/c1-17-26(34-16-25(31)28-18(2)30(3)24-8-6-5-7-22(24)28)14-13-21-23(15-27(32)35-29(17)21)19-9-11-20(33-4)12-10-19/h5-15H,16H2,1-4H3	7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-8-methylchromen-2-one	CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=C(C=C3)OC)OCC(=O)C4=C(N(C5=CC=CC=C54)C)C	5.30000019	1751801	COCONUT:(CNP0376476);PubChem:(1751801);SuperNatural:(SN00053447);ZINC bio:(ZINC02095349)	3153922	468.18119	837.124375	10391_sirius_11133	11133
-3690	1	1	1	1	0.29799153748952617	-8.871911136720001	0.038693467336683426	53.866948385137526	C30H26O12	[M + Na]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	601.13212	234.661923828125	1168_sirius_1199	1199
-3691	1	1	3	3	0.29798969317467294	-151.89996581629407	0.9999999999999999	162.49222976879477	C20H22O10	[M + H]+	VYRJQVWKLFWZBD	InChI=1S/C20H22O10/c21-8-14-16(24)17(25)18(26)20(30-14)29-13-7-2-1-4-10(13)9-28-19(27)15-11(22)5-3-6-12(15)23/h1-7,14,16-18,20-26H,8-9H2	null	C1=CC=C(C(=C1)COC(=O)C2=C(C=CC=C2O)O)OC3C(C(C(C(O3)CO)O)O)O	0.274971187	""	COCONUT:(CNP0149242);Natural Products:(UNPD37077);SuperNatural:(SN00403176)	3178496	423.1294	323.88578125	2391_sirius_2461	2461
-3692	1	1	2	2	0.29791198131878455	-86.86149599434681	0.9999999999999999	82.5514993996493	C12H20O10	[M - H2O + H]+	ILLZAAKBNPACJI	InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2	D-Galactose, 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	-4.5999999	164618;3037029;21872861;25090753;50918855;100992081;129850836	MeSH:(164618);PubChem:(164618 3037029 21872861 25090753 50918855 100992081 129850836);PubMed	70	307.10291	332.840703125	2500_sirius_2574	2574
-3693	1	1	2	2	0.29785657109611097	-71.38124089103276	0.9999999999999999	159.9268307644158	C10H12O5	[M + H]+	UTXNRISXYKZJTH	InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3	null	COC1=C(C=CC(=C1)C(=O)C(CO)O)O	0.224788442	15765124;92446370;92446371	COCONUT:(CNP0283344);HMDB:(41286);KNApSAcK:(33738);Natural Products:(UNPD152980);PubChem:(15765124 92446370 92446371);SuperNatural:(SN00158209);additional;PubChem class - bio and metabolites;Training Set;PubMed	20496474	213.07633	159.66867187499997	615_sirius_629	629
-3694	1	1	1	1	0.29785590287404684	-248.73390109970023	0.9999999999999999	60.157523957126	C24H33NO4	[M + H]+	HJSUXGALSFTJIF	InChI=1S/C24H33NO4/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3	(3S)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC3=C(C=C2)OCO3	5.5999999	1808237;1808238;1808239;1808240;4835069	COCONUT:(CNP0317934 CNP0386145);PubChem:(1808237 1808238 1808239 1808240 4835069);SuperNatural:(SN00063755 SN00063756);ZINC bio:(ZINC02161431 ZINC02161433)	3153922	400.24875	717.915	8870_sirius_9465	9465
-3695	1	1	1	1	0.29777348372705487	-139.7620142880972	0.9999999999999999	44.40308080786288	C22H20N2O4	[M + H]+	BTEAFZRBSOWUOB	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)	Ambcb5181399	COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC	3.5	248372	PubChem class - safety and toxic;PubChem:(248372);PubMed	67108930	377.15025	520.8125001697988	4895_sirius_5100	5100
-3696	1	1	1	2	0.29773533247527795	-270.3769002121549	0.07185929648241207	60.82565988029909	C18H27N3O3	[M + Na]+	NJLLALPCADBTIS	InChI=1S/C18H28N3O3/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2/h13-14H,3-12H2,1-2H3/q+1	2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium	CCCCOC1=CC(=C(C=C1[N+]#N)OCCCC)N2CCOCC2	4.80000019	78574	PubChem:(78574);NORMAN:(NS00032076)	262146	356.19427	701.615	8475_sirius_9035	9035
-3697	1	1	1	1	0.29771239104319663	-40.70053573797177	0.9999999999999999	24.114009443691035	C23H30O6	[M + Na]+	ZOPUPXKPXCSWAE	InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3	5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	5.19999981	153910;14352168;91734155	COCONUT:(CNP0206777);HMDB:(36462);Natural Products:(UNPD62281 UNPD146317);PubChem:(153910 14352168 91734155);SuperNatural:(SN00393352);PubChem class - bio and metabolites;PubMed	19955786	425.19437	765.374921875	9555_sirius_10219	10219
-3698	1	4	1	4	0.2976468820841269	-172.20403304661875	0.041708542713567845	61.406032125927304	C20H31N5O4	[M + K]+	KGSDMHCTZAVBCZ	InChI=1S/C20H31N5O4/c1-12(2)9-15(18(22)27)25-20(29)16(10-14-7-5-4-6-8-14)24-17(26)11-23-19(28)13(3)21/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H2,22,27)(H,23,28)(H,24,26)(H,25,29)	Des-tal-enkephalinamide	CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N	0.0968542248	134702;53462344	MeSH:(134702);PubChem:(134702 53462344);PubMed	70	444.20084	348.189189453125	2725_sirius_2805	2805
-3699	1	1	1	1	0.29763566929197643	-68.42193666679087	0.9999999999999999	115.97833214345991	C14H20O5	[M + H]+	WWXLIDISDPJJIH	InChI=1S/C14H20O5/c1-10(15)19-7-5-6-11-8-12(16-2)14(18-4)13(9-11)17-3/h8-9H,5-7H2,1-4H3	null	CC(=O)OCCCC1=CC(=C(C(=C1)OC)OC)OC	2.58899379	11196443	COCONUT:(CNP0318022);Natural Products:(UNPD7808);PubChem:(11196443)	2129922	269.13886	544.3378124999999	5351_sirius_5592	5592
-3700	1	1	1	1	0.2975991562245449	-119.59889381974546	0.9999999999999999	92.26055879816658	C12H15NO3	[M + H]+	NZQNJNITDVCQRM	InChI=1S/C12H15NO3/c1-3-13(4-2)12(14)9-5-6-10-11(7-9)16-8-15-10/h5-7H,3-4,8H2,1-2H3	Piperonylamide, N,N-diethyl-	CCN(CC)C(=O)C1=CC2=C(C=C1)OCO2	2.14684272	27480	PubChem class - safety and toxic;PubChem:(27480);PubMed	67108930	222.11291	460.72703125	4019_sirius_4156	4156
-3701	1	1	1	1	0.29754902426144625	-38.02434857810928	0.9999999999999999	123.18063780823681	C14H20O8	[M - H2O + H]+	VQRDMNHWADLITK	InChI=1S/C14H20O8/c15-2-1-7-3-8(17)5-9(4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h3-5,10-20H,1-2,6H2	Grevilloside G	C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCO	-0.791930854	11290035	COCONUT:(CNP0216254);KNApSAcK:(36007);Natural Products:(UNPD102436);PubChem:(11290035);SuperNatural:(SN00274791);PubMed	3178578	299.11306	165.83309326171877	637_sirius_653	653
-3702	1	3	1	5	0.29746829375064254	-203.75074980473113	0.020100502512562814	16.295358945150376	C10H17N3O6	[M + K]+	RPVCUZZJCXVVDW	InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)	gamma-Glu-ala-gly	CC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	-4.4000001	5489007;12313580;138319303	COCONUT:(CNP0319927);HMDB:(5766);Natural Products:(UNPD31906);PubChem:(5489007 12313580 138319303);SuperNatural:(SN00397265);CHEBI:(143251);PubChem class - bio and metabolites;MeSH:(5489007);PubMed;Biocyc:(CPD0-2056)	19957870	314.07469	681.9925	8158_sirius_8682	8682
-3703	1	1	1	1	0.29740344514219247	-213.8971480650803	0.9999999999999999	84.78881335858618	C20H23NO5	[M + H]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	358.16533	561.5574999999999	5680_sirius_5957	5957
-3704	1	1	1	1	0.2973256322752801	-17.845981108690772	0.9999999999999999	61.957651608882095	C21H36O10	[M + H3N + H]+	AWDKYYYAAQQLEF	InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)C	-0.200000003	15624181;15624182;18688995;70284600;70388521	COCONUT:(CNP0181680);HMDB:(29348);Natural Products:(UNPD196441 UNPD120277);PubChem:(15624181 15624182 18688995 70284600 70388521);SuperNatural:(SN00368644 SN00030375);ZINC bio:(ZINC31169930);additional;PubChem class - bio and metabolites;Training Set	20504586	466.26522	420.15517948623744	3510_sirius_3625	3625
-3705	1	1	2	2	0.2972780750999129	-15.16778732827561	0.9999999999999999	138.20109106494144	C20H22O6	[M - H2O + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	341.13884	391.26323242187505	3233_sirius_3330	3330
-3706	1	1	1	1	0.29724162303476087	-765.5776719503216	0.0	69.23059524251246	C35H42N4O11	[M + H]+	JSXDUXKIWZMTNY	InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46)/p+1	null	CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)[NH3+])C5=CC=C(C=C5)O)C(=O)O)O)O)O	0.0	""	COCONUT:(CNP0088127)	2097152	695.29279	313.4847625956151	2251_sirius_2310	2310
-3707	1	1	1	1	0.29712836814124965	-81.22760782323222	0.9999999999999999	79.06852549702586	C14H17NO7	[M + H]+	NVLTYOJHPBMILU	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2	Dhurrin	C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O	-0.899999976	107721;161355;4475719;5318256;12312945;22524280;133612500	HMDB:(30704 60471);ZINC bio:(ZINC04095731 ZINC04096638);MeSH:(107721 161355);Plantcyc:(CPD-1042 CPD-1103);PubMed;NORMAN:(NS00031982);COCONUT:(CNP0276082);KNApSAcK:(1442);Natural Products:(UNPD83035 UNPD110857 UNPD160563);PubChem:(107721 161355 4475719 5318256 12312945 22524280 133612500);CHEBI:(16267 27826);PubChem class - bio and metabolites;KEGG:(C01855 C05143);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1042 CPD-1103)	86436222	312.10839	84.749296875	529_sirius_540	540
-3708	1	1	1	1	0.2970659596994146	-391.6053236067762	0.9999999999999999	63.54487314045866	C26H37NO4	[M + H]+	GUFHEIAUPRGDNQ	InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3	3-O-Methyl Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O	3.68564963	6712749;9979970;13324145;13324147;13324148;11373716;46193340;59270389;59273481;57864703;58320677;70642530;71750523;90352184;89947163;95162657;101194970;101750304;102378997;118081116;118083818;118245132;118368917;118490352;118490357;129031083;129031086;130206700;130206742;131706656;134308522	PubChem:(6712749 9979970 13324145 13324147 13324148 11373716 46193340 59270389 59273481 57864703 58320677 70642530 71750523 90352184 89947163 95162657 101194970 101750304 102378997 118081116 118083818 118245132 118368917 118490352 118490357 129031083 129031086 130206700 130206742 131706656 134308522);PubChem class - safety and toxic	67108866	428.2802	772.7525	9643_sirius_10312	10312
-3709	1	1	1	1	0.29697177421849347	-152.79084611152402	0.9999999999999999	72.70471330461173	C18H31NO2	[M + H]+	AMCKSJIHLFXIIZ	InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)	Lanyuamide I	CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C	4.30000019	5318939	COCONUT:(CNP0315181);Natural Products:(UNPD74329);PubChem:(5318939);SuperNatural:(SN00298922);PubMed	3178562	294.24337	718.36625	8876_sirius_9472	9472
-3710	1	1	1	1	0.29695486398644255	-194.3394473202514	0.9999999999999999	110.28235369320076	C19H19NO3	[M + H]+	YKINYFHTXSOMQZ	InChI=1S/C19H19NO3/c1-15(12-16-8-4-2-5-9-16)19(22)20-13-18(21)23-14-17-10-6-3-7-11-17/h2-11H,1,12-14H2,(H,20,22)	Racecadotril Impurity F	C=C(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2	3.5	13242778	PubChem:(13242778);NORMAN:(NS00001608)	262146	310.14427	944.05	11907_sirius_12783	12783
-3711	1	1	1	1	0.2967348994102908	-56.76024429365002	0.9999999999999999	81.15265148768992	C23H30O7	[M - H2O + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	401.19595	703.337705078125	8506_sirius_9067	9067
-3712	1	1	1	1	0.2966980296251339	-295.2486058382571	0.9999999999999999	124.28472580139648	C24H33NO5	[M - H2O + H]+	WXWBNUBJVJKZAS	InChI=1S/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)	Ambcb7689728	CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OCC)OCC)OCC	4.4000001	80529;122130499	PubChem:(80529 122130499);NORMAN:(NS00035238)	262146	398.23331	599.3675000000001	6367_sirius_6712	6712
-3713	1	1	1	1	0.296680566122481	-382.13090474218126	0.9994974874371858	51.80885219219073	C24H39NO8	[M - H4O2 + H]+	WKDSNZKQGAQZOM	InChI=1S/C24H39NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h10-12,15,19,21-24,26,28-30H,4-9,13-14H2,1-3H3,(H,25,27)	null	CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	2.48847818	68010243;89870700	COCONUT:(CNP0160578);Natural Products:(UNPD171812);PubChem:(68010243 89870700)	2129922	434.25489	514.5474311865121	4774_sirius_4970	4970
-3714	1	1	1	3	0.2966605484713547	-358.539129641456	0.010552763819095479	12.533762191518276	C27H44N8O9	[M + Na]+	JWZWGJDIYKURMD	InChI=1S/C27H44N8O9/c1-3-14(2)22-27(44)33-17(12-21(38)39)25(42)32-16(11-19(29)36)23(40)30-13-20(37)35-10-6-8-18(35)26(43)31-15(24(41)34-22)7-4-5-9-28/h14-18,22H,3-13,28H2,1-2H3,(H2,29,36)(H,30,40)(H,31,43)(H,32,42)(H,33,44)(H,34,41)(H,38,39)	null	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCN)CC(=O)N)CC(=O)O	-5.19999981	72206616	PubChem:(72206616);PubChem class - bio and metabolites	16777218	647.30965	671.075	7880_sirius_8369	8369
-3715	1	1	1	1	0.29664824473124557	-360.612297842443	0.9999999999999999	55.617581670494616	C31H36N2O10	[M - H2O + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	579.23451	511.49468750000005	4690_sirius_4881	4881
-3716	1	1	1	1	0.2966295205449743	-184.3978276919182	0.9999999999999999	60.248792299178966	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28096	668.9390625000001	7802_sirius_8278	8278
-3717	1	1	1	1	0.29661225342616704	-471.3137589220882	0.9959798994974873	56.48852219767342	C38H38O9	[M + H]+	OGQPLDZFFRPUMQ	InChI=1S/C38H38O9/c1-23(39)46-32-13-10-29-21-37(45-3)35(42)19-26(29)6-4-5-25(30-11-14-34(41)36(20-30)44-2)18-33(22-32)47-38(43)16-24-7-8-28-17-31(40)12-9-27(28)15-24/h7-9,11-12,14-15,17,19-21,25,32-33,40-42H,6,10,13,16,18,22H2,1-3H3	null	CC(=O)OC1CCC2=CC(=C(C=C2CC#CC(CC(C1)OC(=O)CC3=CC4=C(C=C3)C=C(C=C4)O)C5=CC(=C(C=C5)O)OC)O)OC	7.33332348	""	COCONUT:(CNP0167036)	2097152	639.25932	562.02080078125	5689_sirius_5966	5966
-3718	1	1	1	1	0.29660891734518835	-573.9319936311741	0.0	38.195316700367	C44H49NO12	[M + H]+	JLNRECCMOUOALD	InChI=1S/C44H49NO12/c1-4-7-8-10-25(18-39(52)57-43(44(55)56)33(22-45-6-3)27-16-36(49)41(53)37(50)17-27)30-21-38(51)42(54)40-23(5-2)13-26(15-32(30)40)31-20-35(48)34(47)19-29(31)24-11-9-12-28(46)14-24/h9,11-12,14-21,23,33,43,45-51,53-54H,4-8,10,13,22H2,1-3H3,(H,55,56)	null	CCCCCC(=CC(=O)OC(C(C[NH2+]CC)C1=CC(=C(C(=C1)O)O)O)C(=O)[O-])C2=CC(=C(C3=C2C=C(CC3CC)C4=CC(=C(C=C4C5=CC(=CC=C5)O)O)O)O)O	0.0	""	COCONUT:(CNP0101843);SuperNatural:(SN00166190)	3145728	784.33435	866.8183142089844	10811_sirius_11582	11582
-3719	1	1	1	1	0.2963492515657903	-157.9858466565218	0.9999999999999999	117.16910166540879	C13H23NO2S	[M + H]+	KQIAFCUANTZSBR	InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)	null	CCCCCC=CC=CC(=O)NCCS(=O)C	2.20000005	50994064	COCONUT:(CNP0148524);Natural Products:(UNPD183099);PubChem:(50994064);SuperNatural:(SN00274413);CHEBI:(70083);PubMed	3178594	258.15248	524.2096180362078	4935_sirius_5143	5143
-3720	1	1	1	1	0.2963235406910999	-104.34589748577702	0.9999999999999999	69.72468703961951	C19H17NO4	[M + H]+	UZNKGMPIZWBDHA	InChI=1S/C19H17NO4/c1-22-14-6-4-12(5-7-14)19(21)18-15-11-17(24-3)16(23-2)10-13(15)8-9-20-18/h4-11H,1-3H3	null	COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC(=C(C=C32)OC)OC	3.70000005	44326993	COCONUT:(CNP0257727);Natural Products:(UNPD116524);PubChem:(44326993);SuperNatural:(SN00333832);PubMed	3178562	324.1235	722.79876953125	8956_sirius_9563	9563
-3721	1	2	1	2	0.2961711952627116	-288.73860595382394	0.023618090452261306	72.99452016209854	C18H20N6O4	[M + H]+	DXOMIXNKOPBQCX	InChI=1S/C18H20N6O4/c1-27-13-5-2-4-12(8-13)24-17-16(21-22-24)18(26)23(11-20-17)10-15(25)19-9-14-6-3-7-28-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,19,25)	2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide	COC1=CC=CC(=C1)N2C3=C(C(=O)N(C=N3)CC(=O)NCC4CCCO4)N=N2	0.699999988	5309995;40504120;40504121	PubChem:(5309995 40504120 40504121);PubMed;CHEBI:(107034)	98	385.16089	283.7375	1787_sirius_1833	1833
-3722	1	1	1	1	0.29607846736458837	-113.78919292065254	0.9999999999999999	58.267544504239844	C20H20O5	[M + H]+	CQXBMXDDWLNDQB	InChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3	null	CC(CC1=CC2=C(C=C1)OCO2)C(C)C(=O)C3=CC4=C(C=C3)OCO4	4.5	14583727;14583728	PubChem:(14583727 14583728);COCONUT:(CNP0308713)	2097154	341.13868	923.64	11595_sirius_12441	12441
-3723	1	1	1	3	0.2960251452645962	-335.4097524937197	0.028140703517587944	29.714077993634707	C29H30N8O5	[M + H]+	YOVNFNXUCOWYSG	InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)	Kinome_3843	CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6	2.20000005	16095342	MeSH:(16095342);PubChem:(16095342);PubMed;PubChem class - bio and metabolites	16777286	571.24244	650.4589062499999	7491_sirius_7944	7944
-3724	1	1	1	1	0.29601388595357336	-340.1613756448332	0.9999999999999999	77.3289702112072	C22H32N2O3	[M + H]+	AQALFWKOIUZMFD	InChI=1S/C22H32N2O3/c1-22(2,3)21(26)24-12-9-17-13-20(25)23(11-10-18(17)15-24)14-16-5-7-19(27-4)8-6-16/h5-8,17-18H,9-15H2,1-4H3	null	CC(C)(C)C(=O)N1CCC2CC(=O)N(CCC2C1)CC3=CC=C(C=C3)OC	2.79999995	26742793	COCONUT:(CNP0039602);PubChem:(26742793);SuperNatural:(SN00021862);ZINC bio:(ZINC15673107)	3153922	373.24869	695.2164011743234	8367_sirius_8920	8920
-3725	1	1	1	1	0.2960112824575753	-212.1999509360749	0.9999999999999999	103.25760869879657	C16H18N2O4	[M + H]+	LVACPLWHCGTPIM	InChI=1S/C16H18N2O4/c1-21-12-5-3-11(4-6-12)7-8-17-16(20)13-9-14(19)15(22-2)10-18-13/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)(H,18,19)	null	COC1=CC=C(C=C1)CCNC(=O)C2=CC(=O)C(=CN2)OC	1.70000005	27448408	COCONUT:(CNP0267919);PubChem:(27448408);ZINC bio:(ZINC16968338)	2105346	303.13449	73.85802011131317	408_sirius_416	416
-3726	1	1	1	1	0.2959896007846843	-302.4756163220627	0.9999999999999999	53.13269573109631	C26H35NO8	[M + H]+	YELKLSIRFNKMFQ	InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3	Veronamine, (-)	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC3C4=CC(=C(C(=C4CCN3C)OC)OC)OC)O)O)O	2.0	421848;10458254;131877051	COCONUT:(CNP0161846);Natural Products:(UNPD169813);PubChem:(421848 10458254 131877051);SuperNatural:(SN00279225)	3178498	490.24438	704.9162036132813	8578_sirius_9149	9149
-3727	1	1	1	1	0.2958938133675827	-84.72948253904295	0.9999999999999999	118.37461992800286	C20H33NO	[M + H]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	304.26408	896.66767578125	11179_sirius_11971	11971
-3728	1	1	1	1	0.2958725465123449	-119.86849592399639	0.9999999999999999	92.10201233717476	C15H18O5	[M + H]+	ATNSJLDBJQDEBF	InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3	null	CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C	1.79999995	67772502	NORMAN:(NS00001479);MeSH:(67772502);PubChem class - safety and toxic;PubChem:(67772502);PubMed	67371078	279.12305	630.5778430175781	7052_sirius_7461	7461
-3729	1	1	1	1	0.29580376245501255	-477.73219468546336	0.9999999999999999	62.5792303054885	C30H34N2O10	[M + H]+	QIBWZVCDTBAFLI	InChI=1S/C30H34N2O10/c1-14-7-16-8-17(40-3)9-21(41-30-28(38)27(37)25(35)22(13-33)42-30)24(16)26(36)23(14)20(34)12-32-11-19-15(10-31-2)5-4-6-18(19)29(32)39/h4-9,22,25,27-28,30-31,33,35-38H,10-13H2,1-3H3/p+1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)CN3CC4=C(C=CC=C4C3=O)C[NH2+]C)O)OC5C(C(C(C(O5)CO)O)O)O)OC	0.0	""	COCONUT:(CNP0046629 CNP0098009);SuperNatural:(SN00173183)	3145728	583.22951	519.032421875	4843_sirius_5046	5046
-3730	1	1	1	1	0.29571975415114965	-167.66654881132717	0.9999999999999999	30.865030226725523	C16H18O10	[M + Na]+	RBJXXYNRHTWXDN	InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)	null	COC1=C(C=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.100000001	131753197	COCONUT:(CNP0021838);HMDB:(41749);PubChem:(131753197);PubChem class - bio and metabolites	18874378	393.07982	247.32125000000002	1289_sirius_1323	1323
-3731	1	1	1	1	0.295686784057956	-16.330261484616376	0.9999999999999999	97.70149866282412	C27H30O14	[M + Na]+	SLVXPCHHHTVCHF	InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2	null	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	-1.89999998	44715503;102275667	COCONUT:(CNP0269376);HMDB:(127064);Natural Products:(UNPD31912);PubChem:(44715503 102275667);SuperNatural:(SN00039826 SN00039829 SN00039828 SN00039827);ZINC bio:(ZINC67903206 ZINC67903208 ZINC67903210 ZINC67903212);additional;PubChem class - bio and metabolites;Training Set	20504586	601.15357	320.901875	2350_sirius_2419	2419
-3732	1	1	1	1	0.2956862063338252	-204.20834937032893	0.9999999999999999	23.439677346136694	C16H19NO5	[M + Na]+	NLDFRYFDOLAMCA	InChI=1S/C16H19NO5/c1-12(18)22-14-5-3-13(11-15(14)20-2)4-6-16(19)17-7-9-21-10-8-17/h3-6,11H,7-10H2,1-2H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCOCC2)OC	1.20000005	204534;6444744	PubChem:(204534 6444744);PubChem class - safety and toxic	67108866	328.11622	509.4825	4655_sirius_4842	4842
-3733	1	1	1	1	0.2956780330458169	-159.59513688912875	0.9999999999999999	95.13265319529177	C16H16N2O4	[M + H]+	LWNOWAINQJDXCQ	InChI=1S/C16H16N2O4/c19-13-7-3-1-5-11(13)15(21)17-9-10-18-16(22)12-6-2-4-8-14(12)20/h1-8,19-20H,9-10H2,(H,17,21)(H,18,22)	CBMicro_032037	C1=CC=C(C(=C1)C(=O)NCCNC(=O)C2=CC=CC=C2O)O	2.5999999	95934;21860047	PubChem class - safety and toxic;PubChem:(95934 21860047);PubMed	67108930	301.11877	74.86015625	433_sirius_443	443
-3734	1	1	1	1	0.2956011997339742	-10.081680153696833	0.9999999999999999	55.06261622855362	C30H26O12	[M + H]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	579.15094	253.2599609375	1368_sirius_1402	1402
-3735	1	1	1	1	0.29553030444647194	-112.33390229468439	0.9999999999999999	58.89056163821059	C18H15NO4	[M + H]+	DCWZBQMWCAMEEF	InChI=1S/C18H15NO4/c1-21-13-6-4-5-9-10(13)7-12-15-11(18(20)19-12)8-14(22-2)17(23-3)16(9)15/h4-8H,1-3H3,(H,19,20)	null	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3OC)OC	3.20000005	10859838	COCONUT:(CNP0312639);Natural Products:(UNPD7096);PubChem:(10859838);SuperNatural:(SN00307774)	3178498	310.10784	615.466875	6722_sirius_7101	7101
-3736	1	1	1	1	0.29547426444851865	-290.74189435209564	0.9949748743718593	33.97005907457723	C19H29NO9	[M + H]+	ANLAXYVKKILUOM	InChI=1S/C19H29NO9/c1-20-5-4-9-10(11(20)7-21)6-12(26-2)18(27-3)17(9)29-19-16(25)15(24)14(23)13(8-22)28-19/h6,11,13-16,19,21-25H,4-5,7-8H2,1-3H3	1-(hydroxymethyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl beta-D-glucopyranoside	CN1CCC2=C(C(=C(C=C2C1CO)OC)OC)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	155507	COCONUT:(CNP0338131);Natural Products:(UNPD93033);PubChem:(155507);SuperNatural:(SN00237981)	3178498	416.19241	237.75466796875	1218_sirius_1249	1249
-3737	1	1	1	4	0.2954202388347142	-325.86719457497185	0.8155778894472361	45.16743106852539	C27H24O16	[M + H]+	FYXSNZOHHSEKPD	InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1	Pelargonidin 3-O-3'''',6''''-O-dimalonylglucoside	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O)O)O	1.17328846	23724696	KEGG:(C16288);PubChem:(23724696);CHEBI:(80424);Biocyc:(CPD-16544)	2338	605.11456	333.5875	2531_sirius_2608	2608
-3738	1	1	1	1	0.2953923467727841	-331.04834609972926	0.9999999999999999	95.70430279952177	C35H46O8	[M + H]+	MFMIELJTGOYVMB	InChI=1S/C35H46O8/c1-9-11-26(37)28-30(39)23(15-14-20(4)5)29(38)24(31(28)40)18-25-32(41)27(22(7)36)34(43)35(8,33(25)42)17-16-21(6)13-10-12-19(2)3/h12,14,16,38-42H,9-11,13,15,17-18H2,1-8H3	Yungensin D	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)CCC=C(C)C)O)O)CC=C(C)C)O	7.80000019	50900662	COCONUT:(CNP0227753);Natural Products:(UNPD196990);PubChem:(50900662);SuperNatural:(SN00277845);CHEBI:(70297);PubMed	3178594	595.32718	857.9875	10669_sirius_11429	11429
-3739	1	1	1	1	0.29531381268109264	-145.7641767435437	0.014070351758793972	35.77899827436331	C18H18N2O4	[M + H]+	ONMHFSWEICUVPJ	InChI=1S/C18H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(21)20-14-6-4-3-5-13(14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)	(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzamide	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)N)OC	2.5999999	667565;717601	COCONUT:(CNP0368957);PubChem:(667565 717601);SuperNatural:(SN00042628);PubMed;ZINC bio:(ZINC00006865)	3153986	327.13467	382.565625	3118_sirius_3209	3209
-3740	1	2	1	1	0.29530262050935757	-9.373873411866498	0.9999999999999999	104.84882000250143	C19H28O11	[M + H3N + H]+	IVRQZYXJBVMHCW	InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2	Osmanthuside H	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O	-2.20000005	192437;101845626	COCONUT:(CNP0108087);KNApSAcK:(30899);Natural Products:(UNPD16385 UNPD101570);PubChem:(192437 101845626);SuperNatural:(SN00028371 SN00288503);ZINC bio:(ZINC31154941);additional;MeSH:(192437);PubChem class - safety and toxic;Training Set;PubMed	70836310	450.19748	208.03456452777766	911_sirius_937	937
-3741	1	1	1	1	0.29530257894082146	-241.1759083623686	0.9999999999999999	98.52672305098773	C27H26O6	[M + H]+	DTISUKQMWIIHPG	InChI=1S/C27H26O6/c1-31-24-13-23-20(17-6-4-14-11-15(28)5-7-16(14)25(17)24)12-22(30)27(33-23)19-8-9-21(29)26-18(19)3-2-10-32-26/h5,7-9,11,13,22,27-30H,2-4,6,10,12H2,1H3	null	COC1=C2C(=C3CC(C(OC3=C1)C4=C5CCCOC5=C(C=C4)O)O)CCC6=C2C=CC(=C6)O	5.29222965	""	COCONUT:(CNP0096410);SuperNatural:(SN00171696)	3145728	447.18053	529.66171875	5064_sirius_5281	5281
-3742	1	1	1	1	0.29523846860236896	-114.39765797535952	0.9999999999999999	75.47232628175314	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32126	831.9773586416245	10329_sirius_11065	11065
-3743	1	1	2	2	0.29519355974199296	-121.13163555720664	0.9999999999999999	116.45681918567196	C15H18O5	[M + H]+	ATNSJLDBJQDEBF	InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3	null	CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C	1.79999995	67772502	NORMAN:(NS00001479);MeSH:(67772502);PubChem class - safety and toxic;PubChem:(67772502);PubMed	67371078	279.12302	600.0144726562501	6384_sirius_6731	6731
-3744	1	1	1	3	0.29518116374710146	-836.0982694657964	0.9994974874371859	80.1836257698617	C35H42N4O11	[M - H2O + H]+	JSXDUXKIWZMTNY	InChI=1S/C35H42N4O11/c1-18(9-11-37-2)21(13-19-10-12-38-15-19)16-39-17-35(47)31(43)28(42)30(33(45)46)50-34(35)48-23-7-8-24-25(14-23)49-29(32(36)44)26(27(24)41)20-3-5-22(40)6-4-20/h3-8,10,12,14-15,18,21,28,30-31,34,37-40,42-43,47H,9,11,13,16-17H2,1-2H3,(H2,36,44)(H,45,46)/p+1	null	CC(CCNC)C(CC1=CNC=C1)CNCC2(C(C(C(OC2OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)[NH3+])C5=CC=C(C=C5)O)C(=O)O)O)O)O	0.0	""	COCONUT:(CNP0088127)	2097152	677.28278	330.6290802001953	2486_sirius_2560	2560
-3745	1	2	1	2	0.2951669601999643	-80.74593992338951	0.12562814070351758	17.334925215323544	C19H25NO3	[M + Na]+	YGEPXHUKZDDRBW	InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h5,9-11,14H,1-4,6-8,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	4.0999999	12985527	COCONUT:(CNP0143668);Natural Products:(UNPD49472);PubChem:(12985527);SuperNatural:(SN00289686)	3178498	338.17291	691.6033975530379	8303_sirius_8850	8850
-3746	1	1	1	1	0.2951103960463623	-93.32454182973376	0.9999999999999999	88.27636801394046	C11H8O4	[M + H]+	MZYWEENVJLHIQN	InChI=1S/C11H8O4/c1-14-8-3-2-4-9-10(8)11(13)7(5-12)6-15-9/h2-6H,1H3	null	COC1=CC=CC2=C1C(=O)C(=CO2)C=O	1.20000005	11252690	COCONUT:(CNP0051876);PubChem:(11252690);SuperNatural:(SN00030479);ZINC bio:(ZINC33495284);additional	3678210	205.04986	474.80570312500004	4203_sirius_4352	4352
-3747	1	1	1	1	0.29504447520266786	-381.35703445872053	0.9999999999999999	51.65304400859416	C19H27NO7	[M + H]+	XOSAPKSYTJYSSM	InChI=1S/C19H27NO7/c1-4-12-9-14(10-21)19(2,25)18(24)26-11-13-5-7-20(3)8-6-15(16(13)22)27-17(12)23/h4-5,14-15,21,25H,6-11H2,1-3H3	null	CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)CO	0.705182314	""	COCONUT:(CNP0192380);Natural Products:(UNPD196060);SuperNatural:(SN00281901);KEGG Mine	8593113088	382.1867	318.2065061919391	2305_sirius_2372	2372
-3748	1	1	1	1	0.2949282014164596	-124.33921059982038	0.9999999999999999	95.28911418976233	C20H25NO3	[M + H]+	IPWRYXQFSNKXFQ	InChI=1S/C20H25NO3/c1-3-23-18-11-10-17(14-19(18)24-4-2)12-13-21-20(22)15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,21,22)	null	CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC=CC=C2)OCC	3.79999995	46947844	PubChem:(46947844);CHEBI:(92232)	34	328.19145	652.3175	7521_sirius_7975	7975
-3749	1	1	1	1	0.2948742782723367	-105.8851269366471	0.9999999999999999	111.75677215132362	C13H14O3	[M + H]+	DHCNDDIKPFLNAO	InChI=1S/C13H14O3/c1-4-15-10-5-6-11-8(2)9(3)13(14)16-12(11)7-10/h5-7H,4H2,1-3H3	7-ethoxy-3,4-dimethylchromen-2-one	CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C	2.5	882693	COCONUT:(CNP0208253);Natural Products:(UNPD149816);PubChem:(882693);SuperNatural:(SN00306870);ZINC bio:(ZINC00453822)	3186690	219.10195	667.8490625	7771_sirius_8246	8246
-3750	1	1	1	1	0.29487349600029306	-346.74187234492723	0.9994974874371858	35.572328523521925	C23H33NO6	[M + H]+	STXUHLFPHKPBLF	InChI=1S/C23H33NO6/c1-22-8-7-20(27)23(2,12-25)19(22)6-4-16(26)15(22)10-21(28)24-11-14-3-5-17-18(9-14)30-13-29-17/h3,5,9,15-16,19-20,25-27H,4,6-8,10-13H2,1-2H3,(H,24,28)	N-(1,3-benzodioxol-5-ylmethyl)-2-[2,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]acetamide	CC12CCC(C(C1CCC(C2CC(=O)NCC3=CC4=C(C=C3)OCO4)O)(C)CO)O	2.20000005	3872483;11885029;11885030;44716980	COCONUT:(CNP0105568);PubChem:(3872483 11885029 11885030 44716980);SuperNatural:(SN00009083 SN00009082);ZINC bio:(ZINC04236971 ZINC04236972)	3153922	420.23874	513.2675	4740_sirius_4933	4933
-3751	1	1	1	1	0.2948421926102924	-289.51221288941423	0.9999999999999999	52.817030496504515	C24H33NO7	[M + H]+	LZEZEWHZDQVOAX	InChI=1S/C24H33NO7/c1-13(2)20(24(28)31-7)25-18(26)11-9-14(3)8-10-16-21(29-5)15(4)17-12-32-23(27)19(17)22(16)30-6/h8,13,20H,9-12H2,1-7H3,(H,25,26)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC(C(C)C)C(=O)OC)OC	4.0	91637503;118985869;124289991	PubChem:(91637503 118985869 124289991);COCONUT:(CNP0405329)	2097154	448.23424	589.5840234375	6236_sirius_6574	6574
-3752	1	7	1	6	0.29473934709716443	-772.1085276388367	0.01105527638190955	57.10747345735661	C34H32N2O7S2	[M + H]+	HXOOOADLZZZVBR	InChI=1S/C34H33N2O7S2/c37-28(16-21-8-3-1-4-9-21)42-26-14-15-41-20-24-19-34-33(40)36(45-44-34)25(32(39)35(34)30(24)26)18-23-12-7-13-27(31(23)36)43-29(38)17-22-10-5-2-6-11-22/h1-6,8-11,14-15,20,23,25-27,30-31H,7,12-13,16-19H2/q+1	null	C1CC2CC3C(=O)N4C5C(C=COC=C5CC46C(=O)[N+]3(C2C(C1)OC(=O)CC7=CC=CC=C7)SS6)OC(=O)CC8=CC=CC=C8	4.86710596	""	COCONUT:(CNP0148067);Natural Products:(UNPD97123);SuperNatural:(SN00264661)	3178496	645.17485	546.225	5388_sirius_5630	5630
-3753	1	1	1	1	0.29472145288218327	-249.42264057478855	0.9999999999999999	60.74926402691321	C17H27NO5	[M + H]+	AQFDZTJTXSTJTC	InChI=1S/C17H27NO5/c1-6-7-10(2)15(20)13(5)16(21)18-9-14(19)11(3)8-12(4)17(22)23/h7-8,12-13,15,20H,6,9H2,1-5H3,(H,18,21)(H,22,23)	null	CCC=C(C)C(C(C)C(=O)NCC(=O)C(=CC(C)C(=O)O)C)O	1.89999998	138989947	PubChem:(138989947);COCONUT:(CNP0086643)	2097154	326.19714	225.38937499999997	1061_sirius_1091	1091
-3754	1	1	1	1	0.29455224768854693	-302.93959570394503	0.9999999999999999	65.10436417266952	C18H22N2O4	[M + H]+	PQTXUZSPEDMWPQ	InChI=1S/C18H22N2O4/c1-13-12-17(23)20(18(13)24)11-3-2-10-19-16(22)9-6-14-4-7-15(21)8-5-14/h4-9,13,21H,2-3,10-12H2,1H3,(H,19,22)	null	CC1CC(=O)N(C1=O)CCCCNC(=O)C=CC2=CC=C(C=C2)O	1.5	11110317;67843118;139055690	COCONUT:(CNP0230579);Natural Products:(UNPD154451);PubChem:(11110317 67843118 139055690);SuperNatural:(SN00395309)	3178498	331.16608	474.965	4209_sirius_4358	4358
-3755	1	1	1	1	0.29443611606622233	-66.73814581821958	0.9999999999999999	17.640195475272165	C16H30O8	[M + Na]+	WYKQKFALGCLZSL	InChI=1S/C16H30O8/c1-9(4-5-11(18)16(2,3)22)6-7-23-15-14(21)13(20)12(19)10(8-17)24-15/h6,10-15,17-22H,4-5,7-8H2,1-3H3	null	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O	-1.0	101843664	COCONUT:(CNP0105636);KNApSAcK:(31265);Natural Products:(UNPD44203);PubChem:(101843664);SuperNatural:(SN00300983)	3178514	373.18395	195.81546874999998	818_sirius_838	838
-3756	1	1	1	1	0.29442375517680935	-3.0332382232841977	0.9999999999999999	25.802908449179448	C42H82NO8P	[M + Na]+	RRVPPYNAZJRZFR	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1	PC(18:1omega9/16:0)	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	3080707;3080708;5313459;5313469;5313470;6510259;6449792;24778933;54282614;92863390;92863392;131875997;134764933	HMDB:(8100);additional;MeSH:(5313469 6449792 24778933);PubMed;Lipid:(PC 34:1);COCONUT:(CNP0382207);PubChem:(3080707 3080708 5313459 5313469 5313470 6510259 6449792 24778933 54282614 92863390 92863392 131875997 134764933);CHEBI:(74667);PubChem class - bio and metabolites;YMDB:(1933);Training Set;PubChem class - drug	4348002414	782.56955	909.9899931526252	11349_sirius_12161	12161
-3757	1	1	1	2	0.2942612784863327	-303.5230403184385	0.9673366834170853	43.28070857139374	C28H46O23	[M + H3N + H]+	DZWSEVGKERHGEZ	InChI=1S/C28H46O23/c1-6-10(31)13(34)15(36)25(46-6)49-21-12(33)8(30)4-45-28(21)48-18-9(5-43-24(41)17(18)38)47-27-20(11(32)7(29)3-44-27)50-26-16(37)14(35)19(42-2)22(51-26)23(39)40/h6-22,24-38,41H,3-5H2,1-2H3,(H,39,40)	Fuco-4-O-methylglucuronoxylan	CC1C(C(C(C(O1)OC2C(C(COC2OC3C(COC(C3O)O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C(=O)O)OC)O)O)O)O)O)O)O	-8.0	3083252	MeSH:(3083252);PubChem:(3083252);PubMed	70	768.27799	82.74812499999999	528_sirius_539	539
-3758	1	1	1	1	0.29406912732734225	-299.49419492992917	0.9879396984924623	54.30652938356574	C24H27NO11	[M + H]+	FCZMTVYNFKUPIF	InChI=1S/C24H27NO11/c1-12(26)25-10-19(17-8-6-7-9-18(17)25)35-24-23(34-16(5)30)22(33-15(4)29)21(32-14(3)28)20(36-24)11-31-13(2)27/h6-10,20-24H,11H2,1-5H3	1-Acetyl-3-O-tetra-acetyl-|A-glucosidoxyindole	CC(=O)N1C=C(C2=CC=CC=C21)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	1.5	101343;348163;71312997;92529952;124639824;124639825;124639826;133688910;139024514	PubChem:(101343 348163 71312997 92529952 124639824 124639825 124639826 133688910 139024514);NORMAN:(NS00047038)	262146	506.16637	330.0	2482_sirius_2556	2556
-3759	1	1	1	1	0.2939737569631088	-45.82601347077746	0.9999999999999999	151.17991795456987	C22H26O7	[M + H3N + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	420.20235	603.18419921875	6451_sirius_6804	6804
-3760	1	1	2	2	0.2939616777872227	-184.07956424154892	0.9999999999999999	98.0161487643987	C18H21NO4	[M + H]+	NCSVIEQJHMEYFR	InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3	Wisanine	COC1=CC2=C(C=C1C=CC=CC(=O)N3CCCCC3)OCO2	3.0999999	155328;6440426;6441085	COCONUT:(CNP0260915);Natural Products:(UNPD137266 UNPD145808);PubChem:(155328 6440426 6441085);SuperNatural:(SN00278962 SN00397136);MeSH:(6441085);PubMed	3178566	316.15498	541.9385937499999	5322_sirius_5561	5561
-3761	1	2	1	3	0.29394884201464055	-212.3778706982198	0.18492462311557792	70.52600566636973	C28H35N5O5	[M + H]+	LSQXZIUREIDSHZ	InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)	Deproceptin	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N	1.29999995	119303;4561569;10075397;10391975;10391976;21119842;44350790;44375782;44375820;44376061;44376104;73354580;94480252;102565422;124512636	COCONUT:(CNP0119613);MeSH:(119303);HMDB:(5777);PubChem:(119303 4561569 10075397 10391975 10391976 21119842 44350790 44375782 44375820 44376061 44376104 73354580 94480252 102565422 124512636);PubMed	2097230	522.27088	683.111875	8173_sirius_8705	8705
-3762	1	1	1	1	0.2939325072706756	-166.46384631707542	0.9999999999999999	161.96249050413473	C20H22O5	[M + H]+	KVPKFECEKYTIPA	InChI=1S/C20H22O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-9,12,17,19H,1,7,10-11H2,2-3H3	3a-Allyl-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3,3a,4,5-tetrahydro-1-benzofuran-6(2H)-one	CC1C(OC2=CC(=O)C(CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	3.4000001	600366;14132420;101663186;101288061;101450209	COCONUT:(CNP0418702);Natural Products:(UNPD77892 UNPD157278 UNPD158517 UNPD85108);PubChem:(600366 14132420 101663186 101288061 101450209);SuperNatural:(SN00230058 SN00295765 SN00320786)	3178498	343.15452	565.7475	5756_sirius_6041	6041
-3763	1	1	1	1	0.29385369035583825	-2.4018275974440217	0.9999999999999999	32.48704397999866	C42H82NO8P	[M + Na]+	DMEBDXIQFIKNQR	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:1)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC	13.6999998	52922226;52922227;134727173;134727174;138144948;138144949	COCONUT:(CNP0409803);HMDB:(7879);PubChem:(52922226 52922227 134727173 134727174 138144948 138144949);CHEBI:(89520);PubChem class - bio and metabolites;YMDB:(1815);Lipid:(PC 34:1)	4313907242	782.56752	937.3899921035813	11791_sirius_12652	12652
-3764	1	1	1	1	0.2937177540087953	-199.01763382280024	0.9999999999999999	40.92252321740019	C14H17NO4	[M - H2O + H]+	BLQYEDXWEDWCNJ	InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3	N-Z-L-proline methyl ester	COC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2	2.2332561	688167;688168;3387867	PubChem:(688167 688168 3387867);PubChem class - safety and toxic	67108866	246.11272	366.175438994104	2957_sirius_3044	3044
-3765	1	1	1	1	0.2937139879026069	-293.4550381654385	0.9999999999999999	40.92182040703124	C31H36N2O8	[M + Na]+	ULKKVMYTACUXQA	InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3	Isoraunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(CC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56)O	3.8506639	251565;3912587;97043792;97043793;97043795;97043796	COCONUT:(CNP0323259);Natural Products:(UNPD96719);PubChem:(251565 3912587 97043792 97043793 97043795 97043796);PubMed	2129986	587.2374	624.515625	6929_sirius_7326	7326
-3766	1	1	1	1	0.29367944308496097	-102.60540545604145	0.9999999999999999	29.431665131600337	C20H27NO3	[M + Na]+	KXYVTCVLCVPQKR	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)	Pipercallpsine	CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2	5.0999999	5372201	COCONUT:(CNP0283579);KNApSAcK:(40022);Natural Products:(UNPD119170);PubChem:(5372201);SuperNatural:(SN00241192);CHEBI:(69685);PubMed	3178610	352.1885	713.8159197725543	8794_sirius_9382	9382
-3767	1	1	1	1	0.2934935848325357	-243.6613898546074	0.004020100502512563	43.078488296615134	C18H14N2O6	[M + H]+	HPIVDRLTGFUGCE	InChI=1S/C18H14N2O6/c21-15(7-9-17(23)24)19-13-5-1-3-11-12(13)4-2-6-14(11)20-16(22)8-10-18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)	null	C1=CC2=C(C=CC=C2NC(=O)C=CC(=O)O)C(=C1)NC(=O)C=CC(=O)O	1.10000002	1551551;1068878;1715162;224429;4092400;5539752	COCONUT:(CNP0395617);PubChem:(1551551 1068878 1715162 224429 4092400 5539752);SuperNatural:(SN00134981);ZINC bio:(ZINC31614071)	3153922	355.09305	430.9598516463152	3618_sirius_3735	3735
-3768	1	1	1	1	0.2934719883242096	-59.90919325491081	0.9999999999999999	230.4904527600241	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09686	635.1737051391601	7165_sirius_7587	7587
-3769	1	1	1	2	0.2934045816675238	-263.22841553160407	0.8030150753768844	16.097316611565773	C25H38N2O5	[M + H]+	GRNHXBHXQBSANN	InChI=1S/C25H38N2O5/c1-4-26-23(31)32-21-12-13-24(2)18(19(29)10-11-20(24)25(21,3)16-28)14-22(30)27-15-17-8-6-5-7-9-17/h5-9,18-21,28-29H,4,10-16H2,1-3H3,(H,26,31)(H,27,30)	[5-[2-(benzylamino)-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate	CCNC(=O)OC1CCC2(C(C1(C)CO)CCC(C2CC(=O)NCC3=CC=CC=C3)O)C	2.5999999	3323262;11884691;11884692;44716864	COCONUT:(CNP0029641);PubChem:(3323262 11884691 11884692 44716864);SuperNatural:(SN00008873 SN00008874);ZINC bio:(ZINC04236547 ZINC04236548)	3153922	447.2854	361.09124999999995	2892_sirius_2977	2977
-3770	1	1	1	1	0.2932460739776622	-156.1627325977231	0.9999999999999999	69.71335375987708	C25H36O5	[M + H]+	GIRSFGZJCQRVIO	InChI=1S/C25H36O5/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(29-24(20)27)21-16-23(26)30-25(21)28/h8,10,12,14,16,22,24-25,27-28H,5-7,9,11,13,15H2,1-4H3	null	CC(=CCCC(=CCCC(=CCCC1=CCC(OC1O)C2=CC(=O)OC2O)C)C)C	5.71375799	""	COCONUT:(CNP0240380);Natural Products:(UNPD118831)	2129920	417.26423	623.345	6884_sirius_7278	7278
-3771	1	1	1	1	0.29323853582146703	-89.4569101867772	0.9999999999999999	87.41602489586793	C12H10O5	[M + H]+	ZEKAXIFHLIITGV	InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)	Oprea1_229870	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)O	1.49878478	342221;4739615	COCONUT:(CNP0057147 CNP0294163);PubChem:(342221 4739615);SuperNatural:(SN00042846);CHEBI:(51666);ZINC bio:(ZINC00056577);additional;PubChem class - bio and metabolites;Training Set;PubMed	20471906	235.06034	494.01990234375	4465_sirius_4634	4634
-3772	1	1	1	1	0.293100585355135	-17.627078293299185	0.9999999999999999	27.76944552454849	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.5848	947.4313706532121	11923_sirius_12799	12799
-3773	1	1	1	1	0.29307792683689193	-32.4896603830757	0.9989949748743718	29.331917431810155	C15H18O9	[M + Na]+	QOPSZFXPZWQLOG	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)	Caffeic acid 3-glucoside	C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O	-0.813954413	442776;4484223;6124133;5281759;21027076;67128639;69501423;131700415;129887345	COCONUT:(CNP0080135 CNP0203493);KNApSAcK:(2716);Natural Products:(UNPD226509 UNPD101477 UNPD226714 UNPD62739);PubChem:(442776 4484223 6124133 5281759 21027076 67128639 69501423 131700415 129887345);SuperNatural:(SN00337954 SN00006988 SN00357374);CHEBI:(3293);ZINC bio:(ZINC04098722);additional;KEGG:(C10431);Training Set;PubMed	3727730	365.08476	195.34296875	814_sirius_834	834
-3774	1	1	1	1	0.2930113755602602	-65.86674683759358	0.9999999999999999	179.82611271936662	C19H18O4	[M + H]+	WHBPEVFQOZDIGE	InChI=1S/C19H18O4/c1-4-22-15-9-10-16-12(2)18(19(20)23-17(16)11-15)13-5-7-14(21-3)8-6-13/h5-11H,4H2,1-3H3	7-ethoxy-3-(4-methoxyphenyl)-4-methylchromen-2-one	CCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OC)C	3.79999995	688951	COCONUT:(CNP0050219);PubChem:(688951);SuperNatural:(SN00000874);ZINC bio:(ZINC00058033);additional;Training Set	3694594	311.12813	664.2378125	7674_sirius_8137	8137
-3775	1	3	1	1	0.29268211239231484	-336.5168287552641	0.9999999999999999	55.6648988115306	C32H41N5O5	[M + Na]+	ZNGWVDHOGXOCTA	InChI=1S/C32H41N5O5/c1-21-9-11-22(12-10-21)18-34-30(40)27(17-24-19-33-26-8-6-5-7-25(24)26)36-29(39)23-13-15-37(16-14-23)28(38)20-35-31(41)42-32(2,3)4/h5-12,19,23,27,33H,13-18,20H2,1-4H3,(H,34,40)(H,35,41)(H,36,39)	tert-butyl N-[2-[4-[[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]carbamate	CC1=CC=C(C=C1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(CC4)C(=O)CNC(=O)OC(C)(C)C	3.5	3572478;16400835	COCONUT:(CNP0381770);PubChem:(3572478 16400835);ZINC bio:(ZINC70687813)	2105346	598.30002	708.21375	8621_sirius_9193	9193
-3776	1	1	1	1	0.2926741239217808	-367.59154340342883	0.9999999999999999	30.630880093963363	C20H29NO5	[M - H2O + H]+	LCFDWUSJFVKNSI	InChI=1S/C20H29NO5/c1-4-26-19(22)21-12-11-20(23)10-6-5-7-16(20)18(21)15-9-8-14(24-2)13-17(15)25-3/h8-9,13,16,18,23H,4-7,10-12H2,1-3H3	ethyl 1-(2,4-dimethoxyphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxylate	CCOC(=O)N1CCC2(CCCCC2C1C3=C(C=C(C=C3)OC)OC)O	2.9000001	1753980;3664088;7001147;6568859;11875213;124313172;127254117	COCONUT:(CNP0290099);PubChem:(1753980 3664088 7001147 6568859 11875213 124313172 127254117);SuperNatural:(SN00070900);ZINC bio:(ZINC04061494)	3153922	346.2017	470.63101562500003	4147_sirius_4292	4292
-3777	1	1	1	1	0.2926178466825906	-302.58300332184183	0.9929648241206029	57.228381903420946	C30H34N2O5	[M + H]+	YELKSCZYGAWCGF	InChI=1S/C30H34N2O5/c1-18(2)12-13-36-26-10-8-23-19(3)24(30(35)37-29(23)20(26)4)9-11-27(33)31-15-21-14-22(17-31)25-6-5-7-28(34)32(25)16-21/h5-8,10,12,21-22H,9,11,13-17H2,1-4H3	null	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC=C(C)C)CCC(=O)N3CC4CC(C3)C5=CC=CC(=O)N5C4	3.70000005	16406910;99885200;131664514	COCONUT:(CNP0391628);PubChem:(16406910 99885200 131664514);SuperNatural:(SN00081684);PubMed;ZINC bio:(ZINC08877486)	3153986	503.25478	663.00875	7639_sirius_8098	8098
-3778	1	1	1	1	0.2924188574395004	-60.35804418318848	0.9999999999999999	142.68626045352016	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11249	749.558046875	9368_sirius_10016	10016
-3779	1	1	2	2	0.29238345061532073	-92.15885297766265	0.9999999999999999	76.0910193855724	C12H20O10	[M - H2O + H]+	ILLZAAKBNPACJI	InChI=1S/C12H20O10/c13-1-4(15)7(17)10(5(16)2-14)22-12-9(19)11-8(18)6(21-12)3-20-11/h2,4-13,15-19H,1,3H2	D-Galactose, 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	-4.5999999	164618;3037029;21872861;25090753;50918855;100992081;129850836	MeSH:(164618);PubChem:(164618 3037029 21872861 25090753 50918855 100992081 129850836);PubMed	70	307.10309	310.6230686496357	2212_sirius_2270	2270
-3780	1	1	1	1	0.2923262767118293	-10.452188447244957	0.9999999999999999	77.59852690463045	C30H26O12	[M + H]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	579.15043	256.86109375	1408_sirius_1444	1444
-3781	1	1	1	1	0.2923021480466101	-122.7781627459457	0.9999999999999999	117.74688864930224	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.21726	942.85375	11894_sirius_12770	12770
-3782	1	1	2	2	0.29227849929529254	-7.563576732721082	0.9999999999999999	72.26487672881817	C21H20O11	[M + H]+	PLAPMLGJVGLZOV	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2	Orientin	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	-0.200000003	5281675;5320307;5382105;12004585;12313763;11968814;23757180;26183518;25202593;38348067;44257907;44257946;90658326;92244163;92244164;92244165;92244166;122173253;133554336;133602824;134758340	HMDB:(30614);SuperNatural:(SN00351447 SN00314703 SN00028594 SN00036300 SN00036301 SN00157187 SN00366773 SN00028593 SN00036303 SN00036302 SN00158473);ZINC bio:(ZINC04098560 ZINC04963987 ZINC04963988 ZINC04963990 ZINC04963991 ZINC31156576 ZINC31156581);additional;MeSH:(5281675 5382105 90658326);Plantcyc:(23-dihydrodipicolinate CPD-15083);PubMed;NORMAN:(NS00014643);COCONUT:(CNP0094697 CNP0221949);KNApSAcK:(1078);Natural Products:(UNPD41484 UNPD171134 UNPD39841 UNPD11024 UNPD158283 UNPD213353);PubChem:(5281675 5320307 5382105 12004585 12313763 11968814 23757180 26183518 25202593 38348067 44257907 44257946 90658326 92244163 92244164 92244165 92244166 122173253 133554336 133602824 134758340);CHEBI:(139456 7781);PubChem class - bio and metabolites;KEGG:(C10114);Training Set;Biocyc:(CPD-15083)	20900222	449.10868	237.57218749999998	1214_sirius_1245	1245
-3783	1	1	1	1	0.292262563548558	-129.18224866783603	0.9999999999999999	31.028779834377552	C16H19NO3	[M + H]+	LCTVDNZJKCOONX	InChI=1S/C16H19NO3/c1-18-14-7-5-13(6-8-14)17-11-12-4-9-15(19-2)16(10-12)20-3/h4-10,17H,11H2,1-3H3	Oprea1_421755	COC1=CC=C(C=C1)NCC2=CC(=C(C=C2)OC)OC	3.24444675	784220	PubChem class - safety and toxic;PubChem:(784220);PubMed	67108930	274.14428	463.884375	4060_sirius_4201	4201
-3784	1	1	1	1	0.29223301457947437	-114.33149361675649	0.9999999999999999	159.0757869505244	C19H16O4	[M + H]+	RLRPREWKWJPMKC	InChI=1S/C19H16O4/c1-2-11-21-16-7-5-15(6-8-16)17(20)9-3-14-4-10-18-19(12-14)23-13-22-18/h2-10,12H,1,11,13H2	3-(1,3-Benzodioxol-5-yl)-1-(4-(2-propenyloxy)phenyl)-2-propen-1-one	C=CCOC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	4.13669348	6446410	PubChem:(6446410);PubChem class - safety and toxic	67108866	309.11255	588.385	6217_sirius_6553	6553
-3785	1	1	1	2	0.29222842244777064	-275.4236628846461	0.9703517587939698	45.05701232227153	C26H41NO3	[M + Na]+	GDEZZTBHSFKRJN	InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)	Myxalamid A	CCC(C)C=C(C)C(C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O	6.0999999	5488889;6440913;10364553;11954000	COCONUT:(CNP0302755);Natural Products:(UNPD99012 UNPD92375);PubChem:(5488889 6440913 10364553 11954000);SuperNatural:(SN00362147 SN00290030);CHEBI:(31872);additional;MeSH:(5488889 6440913 11954000);KEGG:(C12158);PubChem class - safety and toxic;Training Set;PubMed	70828390	438.29836	1019.3912499999999	12924_sirius_13940	13940
-3786	1	1	1	1	0.29219540766473073	-212.6086350338902	0.9999999999999999	168.29010358824166	C9H9NO6	[M + H]+	MEACACCQPBWCOO	InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)	null	C1=C(NC(=O)C(=C1O)CCC(=O)O)C(=O)O	-0.899999976	54675773;54690914	KEGG:(C05655);PubChem:(54675773 54690914);CHEBI:(86004 2009)	290	228.05081	72.70671875	392_sirius_400	400
-3787	1	1	2	2	0.2921867631545695	-116.4911059428369	0.9999999999999999	92.96871386710166	C16H14N2O5	[M + H]+	GXVZEBWLFFMKMY	InChI=1S/C16H14N2O5/c1-23-15-8-3-2-7-13(15)17-16(20)10-14(19)11-5-4-6-12(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)	Oprea1_859220	COC1=CC=CC=C1NC(=O)CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	3.0	113058	NORMAN:(NS00035324);Training Set;PubChem:(113058);PubMed	278594	315.09819	179.6403125	711_sirius_731	731
-3788	1	1	1	1	0.2921805882945278	-14.071151647758454	0.9999999999999999	32.9624687470469	C21H20O11	[M + Na]+	JPUKWEQWGBDDQB	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2	Trifolin	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	0.699999988	5742687;5282102;5282149;5318755;5462193;5488283;12011805;12358425;12358426;12358429;12358430;9911508;25201364;25203515;24211971;44155246;44258736;44258737;44258797;44258798;51521834;51521835;51402811;56961352;59557452;72551446;89719004;122537602;133564575;132211485;138107328	HMDB:(30864 37429);SuperNatural:(SN00011104 SN00351841 SN00160833 SN00311313 SN00161121 SN00395967 SN00011103 SN00011316 SN00020215 SN00381933 SN00007030 SN00354684 SN00020216 SN00143469 SN00143426);ZINC bio:(ZINC03869764 ZINC03869766 ZINC04102435 ZINC04349434 ZINC04349442 ZINC04654800 ZINC13424730 ZINC13424731);additional;MeSH:(5282102 5282149 5462193 5488283 12011805);Plantcyc:(CPD1F-453 CPD-7260);PubMed;COCONUT:(CNP0100377 CNP0187953 CNP0318474);KNApSAcK:(5135);Natural Products:(UNPD3825 UNPD167487 UNPD74738 UNPD117238 UNPD130282 UNPD7393 UNPD47810 UNPD69841 UNPD86169 UNPD13879 UNPD54049 UNPD148092);PubChem:(5742687 5282102 5282149 5318755 5462193 5488283 12011805 12358425 12358426 12358429 12358430 9911508 25201364 25203515 24211971 44155246 44258736 44258737 44258797 44258798 51521834 51521835 51402811 56961352 59557452 72551446 89719004 122537602 133564575 132211485 138107328);YMDB Mine;CHEBI:(75797 30200 76104 31742 75796 75791);PubChem class - bio and metabolites;KEGG:(C12249 C12626);Training Set;Biocyc:(CPD1F-453 CPD-7260)	34380376446	471.09031	329.2251171875	2478_sirius_2551	2551
-3789	1	2	1	2	0.2921441308192963	-199.60173921434443	0.04824120603015076	95.7555396478504	C18H13NO5	[M + K]+	VTPKLSHRVJWYRO	InChI=1S/C18H13NO5/c1-24-18(23)11-8-6-10(7-9-11)15(20)14-16(21)12-4-2-3-5-13(12)19-17(14)22/h2-9H,1H3,(H2,19,21,22)	null	COC(=O)C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3NC2=O)O	2.70000005	135568408	PubChem:(135568408);PubChem class - safety and toxic	67108866	362.04281	166.345	654_sirius_671	671
-3790	1	2	1	1	0.29212587750756225	-225.9451472346399	0.05125628140703518	6.943929819797178	C24H26N4O3	[M + Na]+	VOQHCSWXTKIUGM	InChI=1S/C24H26N4O3/c1-18-4-8-20(9-5-18)23(29)27-22(16-19-6-10-21(31-2)11-7-19)24(30)26-12-3-14-28-15-13-25-17-28/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,30)(H,27,29)	N-[1-(3-Imidazol-1-yl-propylcarbamoyl)-2-(4-methoxy-phenyl)-vinyl]-4-methyl-benzamide	CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=C(C=C2)OC)C(=O)NCCCN3C=CN=C3	3.0999999	3126695;2874948	PubChem class - safety and toxic;PubChem:(3126695 2874948);PubMed	67108930	441.18886	569.5735937500001	5798_sirius_6091	6091
-3791	1	1	1	1	0.2920838819632458	-185.42804157438957	0.9999999999999999	51.27743891918161	C19H26N2O2	[M + H]+	FFWXHONMCGANMV	InChI=1S/C19H26N2O2/c1-3-11-20-18(22)13-17-10-12-21(14-15(17)4-2)19(23)16-8-6-5-7-9-16/h3,5-9,15,17H,1,4,10-14H2,2H3,(H,20,22)	2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide	CCC1CN(CCC1CC(=O)NCC=C)C(=O)C2=CC=CC=C2	2.79999995	11911983	COCONUT:(CNP0060685);PubChem:(11911983);SuperNatural:(SN00012154);ZINC bio:(ZINC05411787)	3153922	315.20766	509.97652343749996	4659_sirius_4846	4846
-3792	1	1	1	1	0.2920536394107124	-167.306596616333	0.9999999999999999	140.56823678950627	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27956	961.8717548179627	12240_sirius_13155	13155
-3793	1	1	1	1	0.29196268255279173	-58.79270081744652	0.9999999999999999	77.49406926842255	C20H27NO3	[M + H]+	PAXQNYHJDFKFEU	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2	4.91886902	25255091	COCONUT:(CNP0275302);HMDB:(33448);Natural Products:(UNPD164720);PubChem:(25255091);SuperNatural:(SN00159018);PubChem class - bio and metabolites;PubMed	19955786	330.20701	699.9525	8443_sirius_9002	9002
-3794	1	1	3	3	0.29194754284098545	-134.9797584963714	0.9999999999999999	36.51877235308346	C15H17NO2	[M + H]+	BLQPPHRONOIFIJ	InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3	Oprea1_290118	COC1=CC=C(C=C1)CNC2=CC=C(C=C2)OC	3.29999995	4131497;101373997	PubChem:(4131497 101373997);PubChem class - safety and toxic	67108866	244.13347	431.66375	3624_sirius_3741	3741
-3795	1	1	1	1	0.2918742364549496	-257.8907586413559	0.9999999999999999	12.627814781366215	C24H31NO4	[M + Na]+	FDATWRLUYRHCJE	InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3	Uvinul A Plus	CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O	6.5	10111431;136212431	NORMAN:(NS00019490);COCONUT:(CNP0113223);PubChem:(10111431 136212431);CHEBI:(136006);MeSH:(10111431);PubChem class - safety and toxic;PubMed	69468262	420.21535	889.7025	11094_sirius_11879	11879
-3796	1	1	1	1	0.2918535082582006	-127.41036136155104	0.9999999999999999	159.53188302973345	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.21738	635.3255664062501	7180_sirius_7603	7603
-3797	1	1	1	1	0.29158688552942497	-198.8074393652178	0.9999999999999999	103.64406674595175	C21H35NO2	[M + H]+	QMMWRYRRTSIBHU	InChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,18,23H,3-10,15-17H2,1-2H3,(H,22,24)	N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodecanamide	CCCCCCCCCC(C)CC(=O)NCCC1=CC=C(C=C1)O	6.69999981	16091484	COCONUT:(CNP0298042);Natural Products:(UNPD82303);PubChem:(16091484);SuperNatural:(SN00366637);PubMed	3178562	334.27455	844.641875	10490_sirius_11233	11233
-3798	1	1	1	1	0.2915580434465352	-88.61935890704723	0.9999999999999999	91.22166651083792	C12H10O5	[M + H]+	ZEKAXIFHLIITGV	InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)	Oprea1_229870	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)O	1.49878478	342221;4739615	COCONUT:(CNP0057147 CNP0294163);PubChem:(342221 4739615);SuperNatural:(SN00042846);CHEBI:(51666);ZINC bio:(ZINC00056577);additional;PubChem class - bio and metabolites;Training Set;PubMed	20471906	235.06036	441.9074691233039	3787_sirius_3908	3908
-3799	1	1	1	1	0.2915521388465907	-56.63490654817854	0.9999999999999999	75.41932225410633	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10195	631.5231249999999	7157_sirius_7577	7577
-3800	1	1	1	1	0.29154561179487787	-91.07310999075767	0.9999999999999999	130.00693208621	C22H26O7	[M + H3N + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	420.20238	575.090390625	5900_sirius_6201	6201
-3801	1	1	1	1	0.2915125864858483	-249.2777787379438	0.9999999999999999	101.57239717163682	C23H26O6	[M + H]+	FCVCYWKXFNYBAT	InChI=1S/C23H26O6/c1-7-8-15-9-17-13(2)21(29-22(17)18(10-15)25-4)16-11-19(26-5)23(28-14(3)24)20(12-16)27-6/h7-13,21H,1-6H3	null	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)OC(=O)C)OC	4.74602413	""	COCONUT:(CNP0303078);Natural Products:(UNPD59489);SuperNatural:(SN00271057)	3178496	399.18071	600.0225	6388_sirius_6735	6735
-3802	1	1	1	1	0.291371909686008	-28.557622155923244	0.9999999999999999	42.29613208102303	C23H30O8	[M + Na]+	ITSQKXXMLOEVGE	InChI=1S/C23H30O8/c1-7-8-14-9-17(26-2)23(18(10-14)27-3)31-21(16(25)13-24)15-11-19(28-4)22(30-6)20(12-15)29-5/h7,9-12,16,21,24-25H,1,8,13H2,2-6H3	3-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol	COC1=CC(=CC(=C1OC(C2=CC(=C(C(=C2)OC)OC)OC)C(CO)O)OC)CC=C	3.0	60208842;96355364;96355365;96355366;96355367	COCONUT:(CNP0087039);Training Set;PubChem:(60208842 96355364 96355365 96355366 96355367);SuperNatural:(SN00042310 SN00042311 SN00042309 SN00042308);ZINC bio:(ZINC77257273 ZINC77257275 ZINC77257278 ZINC77257279)	3170306	457.18399	582.7314903259278	6091_sirius_6420	6420
-3803	1	1	1	1	0.2913312723162986	-98.60992324090033	0.9999999999999999	75.02406406204611	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.19159	749.06576171875	9363_sirius_10011	10011
-3804	1	1	1	1	0.2912315897369658	-197.05577837477685	0.0	52.87282913732463	C36H44O12	[M + H]+	FRTCWDLFHSMTNW	InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3	Filicin	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O	4.9000001	197044	COCONUT:(CNP0086314 CNP0287270);KNApSAcK:(2696);Natural Products:(UNPD26190);PubChem:(197044);SuperNatural:(SN00158007);CHEBI:(5060);MeSH:(197044);KEGG:(C10693);PubChem class - safety and toxic;PubMed	70287734	669.29247	888.0362823425635	11057_sirius_11841	11841
-3805	1	1	1	1	0.2912169364932356	-158.35163342823142	0.9994974874371858	103.13295562909985	C16H20O10	[M + H3N + H]+	MQBQGJJLRUWJMZ	InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3	null	COC1=CC(=CC(=C1O)O)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.699999988	101743468	COCONUT:(CNP0113229);Natural Products:(UNPD28173);PubChem:(101743468);SuperNatural:(SN00236756);KEGG Mine	8593113090	390.14029	302.7678125	2099_sirius_2156	2156
-3806	1	1	1	1	0.29112111357454606	-64.43953848647517	0.9999999999999999	120.02174745223213	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11756	609.41625	6600_sirius_6968	6968
-3807	1	7	1	5	0.29109221375499844	-528.5852733646403	0.36080402010050255	27.81483603420849	C38H38O13	[M + Na]+	LGLUNKKVFSUDLD	InChI=1S/C38H38O13/c1-18-24(49-27(39)10-8-6-5-7-9-25-19(2)50-38(4,51-25)36(45)46)15-16-26(48-18)21-13-14-23-30(31(21)40)33(42)22-12-11-20-17-37(3,47)35(44)34(43)28(20)29(22)32(23)41/h5-14,18-19,24-26,35,40,44,47H,15-17H2,1-4H3,(H,45,46)	null	CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C(C(C5)(C)O)O)O)OC(=O)C=CC=CC=CC6C(OC(O6)(C)C(=O)O)C	3.79999995	53467840;72197554	COCONUT:(CNP0298589);MeSH:(72197554);PubChem:(53467840 72197554);PubMed	2097222	725.22106	557.4609375	5597_sirius_5869	5869
-3808	1	1	3	3	0.29108421368010823	-116.9568541431477	0.9999999999999999	46.578199422634405	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13297	899.3684765625	11236_sirius_12036	12036
-3809	1	1	1	1	0.29096916751051577	-179.81267149430587	0.9999999999999999	72.84942848391414	C26H41NO3	[M + H]+	QLXBKYBHBQBEFT	InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-9,12-octadecadienamide (Z,Z)-	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.4000001	204628;6507149;6444746;70465337	COCONUT:(CNP0129754);PubChem class - safety and toxic;PubChem:(204628 6507149 6444746 70465337);PubMed	69206082	416.31664	934.534970703125	11770_sirius_12630	12630
-3810	1	1	1	1	0.29094257197433415	-96.39346196827559	0.9999999999999999	81.37313518227938	C16H28O11	[M + H3N + H]+	GQFJRCIBYXHCSJ	InChI=1S/C16H28O11/c1-3-6(2)14(23)27-16-13(22)11(20)10(19)8(26-16)5-25-15-12(21)9(18)7(17)4-24-15/h6-13,15-22H,3-5H2,1-2H3	null	CCC(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.70000005	102026830;101859327	COCONUT:(CNP0176889);Natural Products:(UNPD110713 UNPD210157);PubChem:(102026830 101859327);SuperNatural:(SN00376313)	3178498	414.19757	240.435	1229_sirius_1261	1261
-3811	1	1	1	1	0.2909299020440995	-353.24541432489804	0.9999999999999999	23.44289636424368	C31H34N2O9	[M + H]+	LWIJZLACHORBTR	InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3	(2-methylphenyl) 2-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-benzodioxol-4-yl]-3,4,5-trimethoxybenzoate	CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC	3.5999999	3074362	PubChem:(3074362);PubChem class - safety and toxic	67108866	579.23382	492.305	4434_sirius_4599	4599
-3812	1	1	1	1	0.29088270396061366	-128.95122274834674	0.9999999999999999	65.36748901877715	C11H20N2O3	[M + H]+	ZKQOUHVVXABNDG	InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)	L-prolyl-L-leucine	CC(C)CC(C(=O)O)NC(=O)C1CCCN1	0.826708674	1784491;1784492;444109;3527720;7082009;40518077;40518078;40518083;44368932;61158249;61160401;78975731;103869063	SuperNatural:(SN00069748);ZINC bio:(ZINC04040320);additional;MeSH:(444109 3527720);PubMed;NORMAN:(NS00014907);COCONUT:(CNP0371928);PubChem:(1784491 1784492 444109 3527720 7082009 40518077 40518078 40518083 44368932 61158249 61160401 78975731 103869063);CHEBI:(74791);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-20355)	20736102	229.15521	55.167500000000004	73_sirius_75	75
-3813	1	2	1	4	0.29082659164217195	-212.35793371984084	0.8814070351758796	117.7300192949005	C29H36O15	[M + H3N + H]+	ZZIUHYJXYFZBKH	InChI=1S/C29H36O15/c1-38-19-9-15(3-6-17(19)31)5-8-22(32)41-13-29(37)14-42-28(26(29)36)40-12-21-23(33)24(34)25(35)27(44-21)43-18-7-4-16(11-30)10-20(18)39-2/h3-10,21,23-28,30-31,33-37H,11-14H2,1-2H3	null	COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)O)O	-1.20000005	101844697	COCONUT:(CNP0160562);Natural Products:(UNPD17183);PubChem:(101844697);SuperNatural:(SN00348994)	3178498	642.2401	298.96875	2030_sirius_2085	2085
-3814	1	1	1	1	0.29076346828219596	-118.28671092867629	0.9999999999999999	152.53542402038718	C24H41NO2	[M + H]+	FMVHVRYFQIXOAF	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)	Adrenoyl-EA	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO	6.4000001	2186;5282273;5311073;11976078;87229451;101466607	HMDB:(13626);SuperNatural:(SN00214226);ZINC bio:(ZINC04654958);additional;MeSH:(5282273);PubMed;COCONUT:(CNP0346998);PubChem:(2186 5282273 5311073 11976078 87229451 101466607);CHEBI:(109536 34478);PubChem class - bio and metabolites;KEGG:(C13829);Training Set	20472174	376.32107	858.33875	10671_sirius_11433	11433
-3815	1	1	1	1	0.29072919538395064	-371.4117499420329	0.984422110552764	53.7183460508273	C39H52O7	[M + H]+	PSZQSRHVPFUXNO	InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3	null	CC(=C)C12CCC3(C1C4CCC5C(C4(CC3)C)(CCC6C5(C(C(C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2	7.7331996	""	COCONUT:(CNP0279709);Natural Products:(UNPD140204)	2129920	633.37927	898.4200000000001	11198_sirius_11991	11991
-3816	1	1	1	1	0.29065961008263375	-235.17917605885364	0.9999999999999999	91.72621721929862	C20H23NO5	[M + H]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	358.16523	554.6099999999999	5568_sirius_5840	5840
-3817	1	1	1	1	0.2904422398224136	-246.29925702736182	0.9964824120603014	56.641902668630536	C21H26O15	[M + H]+	KZMKDMVLPKVKAL	InChI=1S/C21H26O15/c22-4-11-13(25)15(27)17(29)20(35-11)33-9-2-6(24)1-8-7(9)3-10(19(31)32-8)34-21-18(30)16(28)14(26)12(5-23)36-21/h1-3,11-18,20-30H,4-5H2	null	C1=C(C=C2C(=C1OC3C(C(C(C(O3)CO)O)O)O)C=C(C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O)O	-2.84750056	""	COCONUT:(CNP0119462);Natural Products:(UNPD154484);SuperNatural:(SN00369895)	3178496	519.13507	270.41375	1600_sirius_1641	1641
-3818	1	1	1	1	0.29044096173800527	-72.68443150098949	0.9999999999999999	68.69386035996212	C14H25NO	[M + H]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	224.20131	702.0654052734375	8489_sirius_9050	9050
-3819	1	1	1	1	0.29043087946372814	-139.23781003960488	0.9999999999999999	97.16419229926564	C15H10N2O3	[M + H]+	VRKHKGIAJQUVOY	InChI=1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)	ACMC-20moxt	CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O	1.79999995	443635	COCONUT:(CNP0264252);Natural Products:(UNPD139198);PubChem:(443635);SuperNatural:(SN00308940);CHEBI:(29501);KEGG:(C12120);PubMed	3178850	267.07694	225.937509765625	1069_sirius_1099	1099
-3820	1	1	1	1	0.2903274236876405	-109.07927330492794	0.9999999999999999	154.29679942381762	C22H24O6	[M + H]+	HTBWBWWADZJXID	InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3	Wuweizisu C	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3	5.0	119112;443027;13652149;13652150	SuperNatural:(SN00024273 SN00002359 SN00002360);ZINC bio:(ZINC01611127 ZINC01611128 ZINC17968619);additional;MeSH:(119112 443027);PubMed;COCONUT:(CNP0233097);KNApSAcK:(2634);Natural Products:(UNPD68560 UNPD112941);PubChem:(119112 443027 13652149 13652150);CHEBI:(10044);KEGG:(C10893);PubChem class - safety and toxic;Training Set	70836598	385.16505	550.8924999999999	5478_sirius_5734	5734
-3821	1	1	1	1	0.290324557815756	-22.83133747536839	0.9999999999999999	76.52191345524366	C27H30O14	[M + H]+	LYGPBZVKGHHTIE	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3	Ambap32426-34-9	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-0.899999976	5874704;5282151;20055288;25068592;24211988;44257669;45923826;49802542;46878536;53486256;86289610;86289611;98072941;98072942;98072945;98072947;99865620;125121083;125121084;129661210;129724121;131706646	SuperNatural:(SN00330127 SN00036289 SN00276573 SN00232769 SN00398566);ZINC bio:(ZINC04654801);additional;MeSH:(5282151 5874704 20055288 53486256 129661210 129724121);Plantcyc:(VITEXIN-2-O-B-L-RHAMNOSIDE);PubMed;NORMAN:(NS00035746);COCONUT:(CNP0110327);KNApSAcK:(6217);Natural Products:(UNPD116541 UNPD118381 UNPD65295 UNPD66859 UNPD193724);PubChem:(5874704 5282151 20055288 25068592 24211988 44257669 45923826 49802542 46878536 53486256 86289610 86289611 98072941 98072942 98072945 98072947 99865620 125121083 125121084 129661210 129724121 131706646);CHEBI:(82682 32298 78636 60013);PubChem class - bio and metabolites;KEGG:(C12628);Training Set;Biocyc:(VITEXIN-2-O-B-L-RHAMNOSIDE)	20900214	579.17156	333.01029391288756	2542_sirius_2619	2619
-3822	1	1	1	1	0.29031411055895884	-365.512649269605	0.9999999999999999	66.57200276438373	C16H19NO7	[M + H]+	MYFZHTFHTCUSKY	InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3	null	CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O	-0.5	25208354;25226618	COCONUT:(CNP0248732);Natural Products:(UNPD177270);PubChem:(25208354 25226618)	2129922	338.12396	441.623896484375	3786_sirius_3907	3907
-3823	1	1	3	3	0.2902650006995365	-54.366703236806224	0.9999999999999999	46.80438912233934	C20H20O5	[M - H2O + H]+	CQXBMXDDWLNDQB	InChI=1S/C20H20O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3	null	CC(CC1=CC2=C(C=C1)OCO2)C(C)C(=O)C3=CC4=C(C=C3)OCO4	4.5	14583727;14583728	PubChem:(14583727 14583728);COCONUT:(CNP0308713)	2097154	323.12847	789.4349799346924	9857_sirius_10553	10553
-3824	1	1	1	1	0.2902402530755951	-179.0411975650066	0.9999999999999999	140.59240132722726	C16H33NO5	[M + H]+	NJTTVWDQNYOZTN	InChI=1S/C16H33NO5/c1-2-3-4-5-6-7-8-9-16(22)17(10-11-18)12-14(20)15(21)13-19/h14-15,18-21H,2-13H2,1H3	null	CCCCCCCCCC(=O)N(CCO)CC(C(CO)O)O	1.20000005	74049871	PubChem:(74049871);PubChem class - bio and metabolites	16777218	320.24378	257.72625	1412_sirius_1449	1449
-3825	1	1	1	1	0.29023382137102355	-285.14593738263824	0.9999999999999999	21.18210297820767	C33H46O7	[M + Na]+	QYWYPTRFMCEXQU	InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3	(4'',5''-diacetyloxy-1,1,4a,7,7'',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2''-3H-1-benzofuran]-2-yl) acetate	CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C	7.30000019	362629;494558;10460325	COCONUT:(CNP0111523);KNApSAcK:(48547);Natural Products:(UNPD42507);PubChem:(362629 494558 10460325);SuperNatural:(SN00292977)	3178514	577.31438	860.9649999999999	10703_sirius_11469	11469
-3826	1	1	1	1	0.290199626846221	-72.89783577069639	0.9999999999999999	115.02097484273894	C23H28O7	[M - H2O + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	399.18108	650.8125	7498_sirius_7951	7951
-3827	1	1	1	1	0.29017964818540753	-112.34371996597224	0.9999999999999999	58.9637791851179	C16H13NO3	[M + H3N + H]+	MVCLSAMNMAWXFQ	InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)	Oprea1_472789	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC(=C3)C(=O)O	3.08117056	81146;25272517	NORMAN:(NS00046696);PubChem class - safety and toxic;PubChem:(81146 25272517);PubMed	67371074	285.12403	237.01649082362653	1201_sirius_1232	1232
-3828	1	1	1	1	0.29012500194970303	-55.93172720889491	0.9999999999999999	112.74720210783306	C22H26O7	[M + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	403.17583	564.356484375	5716_sirius_5997	5997
-3829	1	1	1	1	0.2900992196473795	-21.607196388823084	0.9999999999999999	81.38974760336313	C28H30O16	[M + H]+	KQDDLARLWRUMRR	InChI=1S/C28H30O16/c1-28(39,8-18(32)33)9-19(34)41-10-17-21(35)23(37)24(38)27(43-17)44-26-22(36)20-14(31)6-12(29)7-16(20)42-25(26)11-3-4-13(30)15(5-11)40-2/h3-7,17,21,23-24,27,29-31,35,37-39H,8-10H2,1-2H3,(H,32,33)	null	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)OC)O)O)O)O	-0.300000012	45783013	COCONUT:(CNP0130709);PubChem:(45783013);SuperNatural:(SN00041467 SN00041466);ZINC bio:(ZINC72319907 ZINC72319908)	3153922	623.16164	406.6023046875	3395_sirius_3507	3507
-3830	1	1	1	1	0.29009874736917796	-288.2368814423969	0.9999999999999999	95.24657449728802	C24H41NO10	[M + H]+	IJASURGZDJYQGF	InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)	Mycalamide A	CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC(CO)O)(C)C)OC)OCO2)O)OC)C	-0.100000001	122770;9892314;10029076;10345974;11329571;10481318;23426005;24994564;44583760;46173852;101526808;101206463;102354995;118718436;134820178;134918171	SuperNatural:(SN00326366 SN00298113);additional;MeSH:(122770 10345974 44583760 46173852 101526808 134820178);PubMed;COCONUT:(CNP0394094);KNApSAcK:(47065);Natural Products:(UNPD194331 UNPD101345);PubChem:(122770 9892314 10029076 10345974 11329571 10481318 23426005 24994564 44583760 46173852 101526808 101206463 102354995 118718436 134820178 134918171);CHEBI:(80857);PubChem class - bio and metabolites;KEGG:(C17008);Biocyc:(CPD-21480)	20482422	504.28123	437.9978125	3703_sirius_3822	3822
-3831	1	1	1	1	0.29008497851084947	-157.79295985699983	0.9999999999999999	43.69846884560571	C19H19NO3	[M + H]+	UEAPAHNNFSZHMW	InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3	Stephanine	CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3	3.29999995	160501;12442990;10335495	COCONUT:(CNP0043484 CNP0196526);KNApSAcK:(25630);Natural Products:(UNPD10599 UNPD22545);PubChem:(160501 12442990 10335495);SuperNatural:(SN00242239 SN00251730 SN00156697);MeSH:(160501);PubMed	3178582	310.14443	362.5826275859589	2918_sirius_3003	3003
-3832	1	1	1	1	0.29007320555475213	-53.02861297059477	0.9999999999999999	47.74784784481497	C22H30O6	[M + H3N + H]+	RCYOEYNMEUHMEP	InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3	ACMC-20lxsl	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC)OC)CO)OC	3.20000005	291725;11025576;13989916;92147509	COCONUT:(CNP0180152);Natural Products:(UNPD187811);PubChem:(291725 11025576 13989916 92147509);SuperNatural:(SN00316380);ZINC bio:(ZINC14437643)	3186690	408.23869	471.38	4154_sirius_4299	4299
-3833	1	1	1	1	0.28998095525048284	-32.34868933679026	0.9999999999999999	21.521593273842942	C19H30O8	[M + Na]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	409.18398	349.198125	2748_sirius_2828	2828
-3834	1	1	1	1	0.2898650016487784	-156.19398759380508	0.9999999999999999	69.6158210578273	C16H15NO3	[M + H]+	KBJGLIJMWJNSKP	InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18)	Oprea1_171857	C1OC2=C(O1)C=C(C=C2)C(=O)NCCC3=CC=CC=C3	3.0	669595	COCONUT:(CNP0257812);KNApSAcK:(32054);Natural Products:(UNPD96552);PubChem:(669595);SuperNatural:(SN00341864);ZINC bio:(ZINC00030210);MeSH:(669595);Training Set;PubMed	3203158	270.11296	591.6295263671875	6280_sirius_6622	6622
-3835	1	1	1	1	0.28981532925321607	-17.630034319868543	0.9999999999999999	31.55899014003121	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.58508	935.8924500342905	11811_sirius_12677	12677
-3836	1	1	1	1	0.2898066863425359	-465.0933976791787	0.9999999999999999	118.04643907201641	C40H44N2O7	[M + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	665.32297	687.47828125	8250_sirius_8792	8792
-3837	1	1	1	1	0.28977972441667577	-70.04775239811711	0.9999999999999999	79.10106337830265	C22H30O7	[M + H3N + H]+	SYAQUKRBBRLVBT	InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O	3.79999995	101845617	COCONUT:(CNP0106835);Natural Products:(UNPD130534);PubChem:(101845617);SuperNatural:(SN00287071)	3178498	424.23394	420.82447265625	3527_sirius_3642	3642
-3838	1	1	1	1	0.28977803165930804	-65.47979492604235	0.9999999999999999	78.3933774001424	C13H25NO	[M + H]+	VUNOFAIHSALQQH	InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)	Framidice 3	CCNC(=O)C1CC(CCC1C(C)C)C	3.5	62907;7014880;7168187;7168188;7168189;10176703;11863509;11887850;11887851;11887852;25061481;58820435;68513987;90384157;89464561;91865374;117754333	NORMAN:(NS00013664);COCONUT:(CNP0002757);HMDB:(37834);PubChem class - food;PubChem:(62907 7014880 7168187 7168188 7168189 10176703 11863509 11887850 11887851 11887852 25061481 58820435 68513987 90384157 89464561 91865374 117754333);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubMed	220479562	212.20133	706.5275	8596_sirius_9168	9168
-3839	1	1	1	1	0.289761952858567	-17.649025895047124	0.9999999999999999	32.64450852302919	C44H82NO8P	[M + H]+	YKSVDDIMSQYNID	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/p+1	1-homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.3999996	52923221;52923222;134781574;134781575	COCONUT:(CNP0084496);HMDB:(8397);PubChem:(52923221 52923222 134781574 134781575);CHEBI:(89177);PubChem class - bio and metabolites;YMDB:(2107);Lipid:(PC 36:3)	4313907242	784.58522	933.5475905630271	11761_sirius_12620	12620
-3840	1	1	3	3	0.2896712238258653	-186.547522832892	0.9999999999999999	91.26053903266397	C17H29NO	[M - H2O + H]+	DROLRDZYPMOKLM	InChI=1S/C17H29NO/c1-11(2)13-5-6-17(4)12(3)14-9-18(7-8-19)10-15(17)16(13)14/h11,13-16,19H,3,5-10H2,1-2,4H3	2-[(4S,4aS,5S,8S,8aR)-8-methyl-9-methylidene-5-(propan-2-yl)octahydro-4,8-methanoisoquinolin-2(1H)-yl]ethanol	CC(C)C1CCC2(C3C1C(C2=C)CN(C3)CCO)C	3.20000005	181648;3037432;14502745;101821329	COCONUT:(CNP0406184);KNApSAcK:(24005);Natural Products:(UNPD173869);PubChem:(181648 3037432 14502745 101821329)	2129938	246.22201	483.5318471720233	4307_sirius_4463	4463
-3841	1	1	1	1	0.28961125629674295	-22.997845676288605	0.9999999999999999	21.164399030845516	C16H22O8	[M + Na]+	SFLMUHDGSQZDOW	InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3	Coniferin	COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O	-0.330022097	73171;3496897;5843413;5280372;5316041;12303848;11602622;10427460;91895380;101216204;101216205;101216206;101216207;101909321;118355064	HMDB:(13682);SuperNatural:(SN00160972 SN00286454 SN00019786);ZINC bio:(ZINC13132552 ZINC37629282 ZINC37629284);additional;MeSH:(5280372);Plantcyc:(CPD-1777);PubMed;COCONUT:(CNP0400662);KNApSAcK:(2727);Natural Products:(UNPD220176 UNPD182808 UNPD194077 UNPD102080);PubChem:(73171 3496897 5843413 5280372 5316041 12303848 11602622 10427460 91895380 101216204 101216205 101216206 101216207 101909321 118355064);CHEBI:(16220);PubChem class - bio and metabolites;KEGG:(C00761);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-1777)	87746942	365.12116	207.093671875	899_sirius_924	924
-3842	1	3	1	1	0.28955376480833295	-9.148987357056303	0.9999999999999999	116.31292232542172	C19H28O11	[M + H3N + H]+	IVRQZYXJBVMHCW	InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2	Osmanthuside H	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O	-2.20000005	192437;101845626	COCONUT:(CNP0108087);KNApSAcK:(30899);Natural Products:(UNPD16385 UNPD101570);PubChem:(192437 101845626);SuperNatural:(SN00028371 SN00288503);ZINC bio:(ZINC31154941);additional;MeSH:(192437);PubChem class - safety and toxic;Training Set;PubMed	70836310	450.19793	213.78028472732757	950_sirius_976	976
-3843	1	1	1	1	0.2894949578113714	-442.20411312077357	0.9999999999999999	80.70981471137026	C27H41NO4	[M + H]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	444.31122	906.4753857421875	11318_sirius_12129	12129
-3844	1	1	1	1	0.2894202097372944	-403.71282540858675	0.9989949748743718	36.125771925875654	C34H46O9	[M + H]+	ARVSMUSRXNCDPF	InChI=1S/C34H46O9/c1-9-17(2)30(38)43-25-14-23(42-18(3)35)31(4)16-41-27-28(31)34(25,7)22-13-24(39-8)33(6)21(32(22,5)29(27)37)12-20(36)26(33)19-10-11-40-15-19/h9-12,15,20,22-29,36-37H,13-14,16H2,1-8H3	null	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(C5(C(C(C=C5C4(C3O)C)O)C6=COC=C6)C)OC)C)C)OC(=O)C	3.5	57409781;76325973	COCONUT:(CNP0156896);Natural Products:(UNPD222893);PubChem:(57409781 76325973);PubMed	2129986	599.32226	709.4300000000001	8648_sirius_9221	9221
-3845	1	2	1	1	0.2893234550273278	-32.21795186720251	0.9999999999999999	149.62593758561476	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.41984	1011.6853576993942	12860_sirius_13873	13873
-3846	1	2	1	2	0.2893156009944182	-204.7014071359219	0.033165829145728645	60.73475453461938	C35H36N4O7	[M + H]+	NWEYXENBUVHRPZ	InChI=1S/C35H36N4O7/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)46-35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36-37,44H,1,9-11H2,2-7H3,(H,40,41)	null	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)OC5(C(=O)OC)O)CCC(=O)O)C)C)C=C)C	4.4000001	101684613;101684614	PubChem:(101684613 101684614);Natural Products:(UNPD119259)	32770	625.26511	951.917518005371	12059_sirius_12951	12951
-3847	1	1	1	1	0.28931383534814137	-85.06461224996038	0.9999999999999999	145.75605411628123	C20H22O5	[M + H]+	KBHVJOKVQQUHTM	InChI=1S/C20H22O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h3,5,7-8,10-13,22-24H,2,4,6,9H2,1H3	null	COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC(=C(C=C2)O)O)O	3.4000001	15118819;129882925	COCONUT:(CNP0176936);Natural Products:(UNPD68487);PubChem:(15118819 129882925);SuperNatural:(SN00158296);KEGG Mine	8593113090	343.15424	624.8609374999999	6923_sirius_7319	7319
-3848	1	1	1	1	0.2892868583123396	-303.95102042180343	0.0	51.03092615404221	C36H42O11	[M + Na]+	RGGORDDXSRRICW	InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3	null	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C	3.28409243	""	COCONUT:(CNP0122715);Natural Products:(UNPD219476)	2129920	673.26338	935.3922527327586	11782_sirius_12642	12642
-3849	1	1	1	1	0.2892585725941193	-2.968695908973454	0.9999999999999999	20.993493951766354	C42H82NO8P	[M + Na]+	WSBNPWBHAOQZJF	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:1/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	52923093;52923094;134776934;134776935	COCONUT:(CNP0084364);HMDB:(8295);PubChem:(52923093 52923094 134776934 134776935);CHEBI:(89399);PubChem class - bio and metabolites;YMDB:(2050);Lipid:(PC 34:1)	4313907242	782.56964	899.9651756286621	11224_sirius_12021	12021
-3850	1	2	1	2	0.28904107943845886	-374.83910803767105	0.10201005025125628	41.57308112075224	C26H25N5O7	[M + H]+	GEMGRSMVWNUQGG	InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)	null	C1=CC=C(C(=C1)C(=O)CCC2=CC(=CC=C2)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)C(=O)O	1.69950163	137700792	PubChem:(137700792);PubChem class - bio and metabolites	16777218	520.18229	257.52750000000003	1410_sirius_1447	1447
-3851	1	1	1	1	0.2889336858932766	-294.5189941958315	0.9999999999999999	72.21712916524861	C15H16N2O4	[M + H]+	BVVWUNAJSHTQLD	InChI=1S/C15H16N2O4/c1-11(18)16-5-2-6-17(8-7-16)15(19)12-3-4-13-14(9-12)21-10-20-13/h2-5,9H,6-8,10H2,1H3	null	CC(=O)N1CCN(CC=C1)C(=O)C2=CC3=C(C=C2)OCO3	0.699999988	138115364	PubChem:(138115364);PubChem class - bio and metabolites	16777218	289.11894	401.365625	3346_sirius_3455	3455
-3852	1	1	1	1	0.2889272863016622	-78.06676116000891	0.9999999999999999	164.45669349845068	C12H20O8	[M + H]+	BJLWZTWWCQOFFG	InChI=1S/C12H20O8/c1-5(6-2-3-8(14)19-6)18-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3	(5R)-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolan-2-one	CC(C1CCC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O	-1.60000002	10685031;20055917;101985969	COCONUT:(CNP0302336);Natural Products:(UNPD58516);PubChem:(10685031 20055917 101985969);SuperNatural:(SN00351685)	3178498	293.12352	196.085	815_sirius_835	835
-3853	1	1	1	1	0.2889071919093564	-136.83297549133158	0.9999999999999999	33.94656710848747	C25H40O11	[M + Na]+	QGINILJTTLZGAD	InChI=1S/C25H40O11/c1-13-8-15(27)9-24(3,4)16(13)7-6-14(2)34-23-21(32)22(20(31)17(12-26)35-23)36-19(30)11-25(5,33)10-18(28)29/h8,14,16-17,20-23,26,31-33H,6-7,9-12H2,1-5H3,(H,28,29)	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)OC(=O)CC(C)(CC(=O)O)O)O)(C)C	-0.100000001	101862457	COCONUT:(CNP0317649);Natural Products:(UNPD82789);PubChem:(101862457);SuperNatural:(SN00277490)	3178498	539.24694	393.6825	3258_sirius_3356	3356
-3854	1	1	1	2	0.2888624266181657	-57.31728892143195	0.9160804020100503	28.687383971735986	C27H36O13	[M + Na]+	ZSMZJHBETSOCPJ	InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)30)22(31)21(13-38-27-25(34)24(33)23(32)20(12-29)40-27)39-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3	null	COC1=CC(=CC(=C1OC(COC2C(C(C(C(O2)CO)O)O)O)C(C3=CC(=C(C=C3)O)OC)O)OC)C=CCO	0.250351012	""	COCONUT:(CNP0165217);Natural Products:(UNPD3838 UNPD167986);SuperNatural:(SN00305607 SN00260449)	3178496	591.20569	301.8721484375	2081_sirius_2138	2138
-3855	1	1	1	1	0.28883329235529226	-130.64758527650244	0.9874371859296486	66.12283917691958	C19H16O7	[M + H]+	ISHOZVDQEIGTSK	InChI=1S/C19H16O7/c1-22-15-8-12(9-16(23-2)18(15)24-3)19(21)25-13-6-4-11-5-7-17(20)26-14(11)10-13/h4-10H,1-3H3	(2-oxochromen-7-yl) 3,4,5-trimethoxybenzoate	COC1=CC(=CC(=C1OC)OC)C(=O)OC2=CC3=C(C=C2)C=CC(=O)O3	3.20000005	2197416	COCONUT:(CNP0373090);PubChem:(2197416);SuperNatural:(SN00064045);ZINC bio:(ZINC02841853)	3153922	357.09778	412.6184375	3452_sirius_3566	3566
-3856	1	1	1	1	0.28871786868230576	-109.4178231719451	0.9999999999999999	23.94858644676915	C20H25NO3	[M + Na]+	BPSWISYORIWKCT	InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2	4.52183676	11012859;85366440	COCONUT:(CNP0192538);HMDB:(33447);Natural Products:(UNPD139013);PubChem:(11012859 85366440);SuperNatural:(SN00158581);PubChem class - bio and metabolites;MeSH:(11012859);PubMed	19955790	350.17288	710.4767578125	8702_sirius_9282	9282
-3857	1	1	1	1	0.28869460283608384	-227.16471164566454	0.9999999999999999	56.16947592445082	C17H23NO4	[M + H]+	JEDYSITVWJPBNS	InChI=1S/C17H23NO4/c1-13(11-18-6-8-20-9-7-18)15(19)4-2-14-3-5-16-17(10-14)22-12-21-16/h2-5,10,13,15,19H,6-9,11-12H2,1H3	4-Methyl-1-(3,4-methylenedioxyphenyl)-5-morpholino-1-penten-3-ol	CC(CN1CCOCC1)C(C=CC2=CC3=C(C=C2)OCO3)O	2.0	3050522;6446804	PubChem:(3050522 6446804);PubChem class - safety and toxic	67108866	306.17064	520.0200964355469	4865_sirius_5069	5069
-3858	1	1	1	1	0.28861543880936325	-77.90643485401583	0.9999999999999999	96.33388738027993	C20H22O4	[M + H]+	KETPSFSOGFKJJY	InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	Bis-Eugenol	COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.9000001	165225	COCONUT:(CNP0172758);KNApSAcK:(2592);Natural Products:(UNPD123382);PubChem:(165225);SuperNatural:(SN00155775);CHEBI:(4361);ZINC bio:(ZINC00197799);MeSH:(165225);KEGG:(C10550);PubMed	3187062	327.15966	611.3094531250001	6642_sirius_7012	7012
-3859	1	1	1	1	0.2885640262434404	-54.39903088814934	0.9999999999999999	60.32669415801836	C23H28O8	[M + H3N + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	450.21284	657.17484375	7569_sirius_8023	8023
-3860	1	1	1	1	0.2885383620487132	-304.2806026365538	0.9999999999999999	57.643192864588954	C26H35NO5	[M + H]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	442.25948	852.2024999999999	10589_sirius_11344	11344
-3861	1	1	2	2	0.28852862022183645	-201.36381876923807	0.9999999999999999	72.57918109798901	C36H46O12	[M - H2O + H]+	STONXYGEXQFHEF	InChI=1S/C36H46O12/c1-10-18(4)29(40)48-32-33(5,6)21(15-22(37)44-9)35(8)20-11-13-34(7)24(25(38)30(41)46-26(34)19-12-14-45-16-19)23(20)27(36(32,43)31(35)42)47-28(39)17(2)3/h10,12,14,16-17,20-21,25-27,32,38,43H,11,13,15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C(C)C)O)C5=COC=C5)C)C)CC(=O)OC)(C)C	3.20000005	72702845	COCONUT:(CNP0413524);Natural Products:(UNPD219479);PubChem:(72702845)	2129922	653.29753	977.2790625	12431_sirius_13366	13366
-3862	1	1	1	1	0.2885223278617725	-261.76619803406004	0.9999999999999999	40.572096653074645	C21H29NO4	[M + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	360.21727	511.785625	4696_sirius_4887	4887
-3863	1	1	1	1	0.2885051621601347	-294.7572937565298	0.9999999999999999	41.2744591004265	C26H35NO4	[M + H]+	PEKCMKQLYHFDRC	InChI=1S/C26H35NO4/c1-20(28)27(18-21-11-12-23(29-4)24(17-21)30-5)15-13-26(22-9-7-6-8-10-22)14-16-31-25(2,3)19-26/h6-12,17H,13-16,18-19H2,1-5H3	Oprea1_199099	CC(=O)N(CCC1(CCOC(C1)(C)C)C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC	4.19999981	1119828;1119829;3129830	COCONUT:(CNP0365021);PubChem:(1119828 1119829 3129830);SuperNatural:(SN00048606 SN00048605);ZINC bio:(ZINC00856838 ZINC00856839)	3153922	426.26452	848.82640625	10539_sirius_11285	11285
-3864	1	1	1	1	0.28846083483586205	-195.80805096019364	0.9999999999999999	91.93964855747313	C23H30O2	[M + H3N + H]+	DGRIDFGUGOEKPM	InChI=1S/C23H30O2/c1-14-10-16(3)22(24)19(12-14)21(18-8-6-5-7-9-18)20-13-15(2)11-17(4)23(20)25/h10-13,18,21,24-25H,5-9H2,1-4H3	Phenol, 2,2''-(cyclohexylmethylene)bis[4,6-dimethyl-	CC1=CC(=C(C(=C1)C(C2CCCCC2)C3=CC(=CC(=C3O)C)C)O)C	7.0999999	9923946	PubChem:(9923946);PubChem class - safety and toxic	67108866	356.2589	540.469375	5292_sirius_5528	5528
-3865	1	1	1	1	0.2883955426627452	-891.202733077729	0.0	30.134539115580477	C42H46N2O7	[M + Na]+	AIEFGRJZCVKCQX	InChI=1S/C42H46N2O7/c1-48-38-20-27(8-12-36(38)47)42-40(50-24-44-29-5-3-2-4-6-29)22-33-34-19-28(18-25-7-11-35-26(17-25)13-14-43-35)32-21-30(46)9-10-31(32)41(34)39(49-16-15-45)23-37(33)51-42/h7-14,17,20-21,23,28-29,40,42-47H,2-6,15-16,18-19,22,24H2,1H3	null	COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=C(C=C6)NC=C7)OCNC8CCCCC8)O	8.15983486	""	COCONUT:(CNP0248988)	2097152	713.32065	874.4849999999999	10880_sirius_11652	11652
-3866	1	1	1	1	0.2883444806350017	-7.049198375343133	0.9999999999999999	27.116573242296592	C42H82NO8P	[M + Na]+	LJUDFFWSOQEQKW	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/p+1	1-palmitoleoyl-2-stearoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	5313278;24778765;52922448;52922449;134746894;134746895	COCONUT:(CNP0260059);HMDB:(8003);PubChem:(5313278 24778765 52922448 52922449 134746894 134746895);CHEBI:(84570);PubChem class - bio and metabolites;YMDB:(1865);Lipid:(PC 34:1)	4313907242	782.56734	945.1666155625799	11956_sirius_12836	12836
-3867	1	1	2	2	0.28831337842015403	-99.09936459012509	0.9999999999999999	107.12443029214182	C14H18O5	[M - H2O + H]+	WZFPTWWCXRADLD	InChI=1S/C14H18O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h6-9H,5H2,1-4H3	Ethyl 3,4,5-trimethoxycinnamate	CCOC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	2.5	74650;5709375;92854863	NORMAN:(NS00045824);PubChem:(74650 5709375 92854863);PubMed	262210	249.11221	600.0721874999999	6391_sirius_6738	6738
-3868	1	1	1	1	0.2882659455224505	-163.89631125179432	0.9999999999999999	44.54033564980731	C15H21NO5	[M + Na]+	JVLKBCFOIGYYJZ	InChI=1S/C15H21NO5/c1-18-12-8-11(9-13(19-2)15(12)20-3)10-14(17)16-4-6-21-7-5-16/h8-9H,4-7,10H2,1-3H3	4-[(3,4,5-Trimethoxyphenyl)acetyl]morpholine	COC1=CC(=CC(=C1OC)OC)CC(=O)N2CCOCC2	0.899999976	88285	PubChem:(88285);PubChem class - safety and toxic	67108866	318.13161	442.77374999999995	3824_sirius_3949	3949
-3869	1	1	1	1	0.2882261649241606	-156.17057752091637	0.9999999999999999	53.25285622332758	C15H15NO3	[M + H]+	FORCEYYIYKUJGA	InChI=1S/C15H15NO3/c1-18-12-9-7-11(8-10-12)15(17)16-13-5-3-4-6-14(13)19-2/h3-10H,1-2H3,(H,16,17)	Oprea1_458951	COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2OC	2.89207244	346050	PubChem class - safety and toxic;PubChem:(346050);PubMed	67108930	258.11256	517.891123046875	4825_sirius_5027	5027
-3870	1	5	1	4	0.28817365044460064	-270.53437896113866	0.051256281407035184	25.142381506494473	C31H43N7O7	[M + Na]+	ALFHONPOIOCTBA	InChI=1S/C31H43N7O7/c1-19(2)17-24(27(40)36-23(29(42)43)15-10-16-34-30(32)33)38-28(41)25(18-21-11-6-4-7-12-21)37-26(39)20(3)35-31(44)45-22-13-8-5-9-14-22/h4-9,11-14,19-20,23-25H,10,15-18H2,1-3H3,(H,35,44)(H,36,40)(H,37,39)(H,38,41)(H,42,43)(H4,32,33,34)	5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[2-(phenoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)OC2=CC=CC=C2	2.5	3814682;16395691;95369599;95369600	COCONUT:(CNP0241035);PubChem:(3814682 16395691 95369599 95369600);SuperNatural:(SN00105791 SN00105790);ZINC bio:(ZINC70665376 ZINC70665378)	3153922	648.31219	665.51232421875	7698_sirius_8164	8164
-3871	1	1	1	1	0.2881588040082188	-229.05709249422526	0.9999999999999999	77.4858537663172	C17H19NO6	[M + H]+	ZVUJEENVXQANNH	InChI=1S/C17H19NO6/c1-21-13-5-4-11(8-14(13)22-2)6-7-18-17(20)15-9-12(19)16(23-3)10-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,20)	N-(3,4-dimethoxyphenethyl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=O)C(=CO2)OC)OC	1.70000005	27378218	COCONUT:(CNP0397169);PubChem:(27378218);SuperNatural:(SN00092491);PubMed;ZINC bio:(ZINC16850758)	3153986	334.12902	262.43769531249995	1463_sirius_1501	1501
-3872	1	1	1	1	0.2881410862515965	-250.1786905474496	0.9999999999999999	109.71874914081116	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31694	936.8121874999999	11815_sirius_12681	12681
-3873	1	1	1	1	0.288120884494926	-195.4357271088027	0.9999999999999999	85.1117908708015	C13H17NO2	[M + H]+	HPFHYVCJRAWMEL	InChI=1S/C13H17NO2/c1-10(2)9-13(16)14-8-7-11-3-5-12(15)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16)	null	CC(C)CC(=O)NC=CC1=CC=C(C=C1)O	2.4000001	53360342	COCONUT:(CNP0352814);PubChem:(53360342);PubMed;CHEBI:(69738)	2097250	220.13364	388.0654953765869	3190_sirius_3283	3283
-3874	1	1	1	1	0.2880565146579459	-118.34488395193654	0.9999999999999999	119.42767397967182	C23H39NO2	[M + H]+	SQKRUBZPTNJQEM	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	5.80000019	1293;5283423;5353256;6321351;6438332;6610214;10970490;10970540;11760238;11760262;18346297;92966497;124605088;124937626;124397332;129849555	NORMAN:(NS00016760);COCONUT:(CNP0347179);PubChem:(1293 5283423 5353256 6321351 6438332 6610214 10970490 10970540 11760238 11760262 18346297 92966497 124605088 124937626 124397332 129849555);CHEBI:(113537);additional;PubChem class - bio and metabolites;MeSH:(1293 6321351 6438332 6610214 18346297);Training Set;PubMed	19677286	362.30538	861.5563622283935	10723_sirius_11490	11490
-3875	1	1	1	1	0.2880444752770998	-151.86401533907528	0.9994974874371858	43.8780955253615	C19H19NO2	[M + H]+	XEXUKNQDDPKEIF	InChI=1S/C19H19NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h2-7,15,21-22H,1,8-11H2	Lopac-D-042	C=CCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O	3.59692073	15136;838674;3679590;11860327	COCONUT:(CNP0278316);MeSH:(838674);PubChem:(15136 838674 3679590 11860327);PubMed;CHEBI:(92130)	2097254	294.14973	354.907255859375	2806_sirius_2889	2889
-3876	1	1	1	1	0.2880149509107059	-91.40243275904851	0.9999999999999999	137.12291695768195	C11H14O4	[M + H]+	DILOFCBIBDMHAY	InChI=1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3	Ambap15964-79-1	COC1=C(C=C(C=C1)CC(=O)OC)OC	1.86559618	85213	NORMAN:(NS00025199);COCONUT:(CNP0391240);Natural Products:(UNPD7221);PubChem:(85213);SuperNatural:(SN00403188);ZINC bio:(ZINC02146947);PubMed	3448898	211.09686	580.76	6046_sirius_6372	6372
-3877	1	1	2	2	0.2880120407593579	-276.70698499428374	0.9959798994974873	80.44258037049914	C38H44O11	[M - H4O2 + H]+	BXKNTIMTKVZYDP	InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3	orthosiphol B	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C	5.30000019	11765102;15385859;54749972;73091933;102276114	COCONUT:(CNP0294947);KNApSAcK:(33273);Natural Products:(UNPD81727);PubChem:(11765102 15385859 54749972 73091933 102276114);SuperNatural:(SN00394372);PubMed	3178578	641.27463	625.3196874999999	6944_sirius_7343	7343
-3878	1	1	1	1	0.288006811516469	-119.06126987928849	0.9999999999999999	60.056199770765616	C12H17NO2	[M + H]+	PKEROHUSQKVCKS	InChI=1S/C12H17NO2/c1-10(14)11-6-4-5-7-12(11)15-9-8-13(2)3/h4-7H,8-9H2,1-3H3	2''-(2-(Dimethylamino)ethoxy)acetophenone	CC(=O)C1=CC=CC=C1OCCN(C)C	1.55836606	16403	PubChem:(16403);PubChem class - safety and toxic	67108866	208.13365	75.84969970703125	487_sirius_497	497
-3879	1	1	1	1	0.2879795613661275	-77.06962043918774	0.9999999999999999	88.79934974173133	C25H45NO	[M + H]+	PMZWLEVEIJUNIS	InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,19,22H,2-5,8-18,20-21,23-24H2,1H3	null	CCCCCC=CCCCCCCCCCCC=CC(=O)N1CCCCC1	9.0	101652057	COCONUT:(CNP0145991);HMDB:(32031);Natural Products:(UNPD185610);PubChem:(101652057);SuperNatural:(SN00256807);PubChem class - bio and metabolites	19955722	376.35779	887.718634133314	11054_sirius_11838	11838
-3880	1	1	1	1	0.28785874262949646	-247.1824583822877	0.9999999999999999	48.42277422263722	C19H19NO3	[M + H]+	CKWMAIZEPIAPQY	InChI=1S/C19H19NO3/c1-20(12-11-15-5-3-2-4-6-15)19(21)10-8-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3	null	CN(CCC1=CC=CC=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.82677293	""	COCONUT:(CNP0159474);Natural Products:(UNPD50002);SuperNatural:(SN00278248)	3178496	310.14402	687.00125	8234_sirius_8775	8775
-3881	1	1	1	1	0.2878482468911805	-223.80752390096805	0.9994974874371858	49.33943718175162	C17H19NO6	[M + H]+	SDSWYPQQXDOHLP	InChI=1S/C17H19NO6/c1-9-12-5-4-11(23-3)8-14(12)24-17(22)13(9)6-7-15(19)18-10(2)16(20)21/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)(H,20,21)	2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NC(C)C(=O)O	1.29999995	908354;4311560;7087285;5417171	COCONUT:(CNP0034266 CNP0312037);PubChem:(908354 4311560 7087285 5417171);SuperNatural:(SN00071056);ZINC bio:(ZINC04062540)	3153922	334.12913	545.5744647216798	5381_sirius_5623	5623
-3882	1	1	1	1	0.2877912233901193	-34.70903871142339	0.9999999999999999	123.27347741643625	C19H22O5	[M + H]+	PYSIIZCKWCWZPP	InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3	null	COC1=CC(=CC(=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC	4.0	9818893;44411947;54215251	COCONUT:(CNP0164816);Natural Products:(UNPD16829);PubChem:(9818893 44411947 54215251);SuperNatural:(SN00310955);MeSH:(54215251);PubMed	3178566	331.15448	726.455625	9015_sirius_9629	9629
-3883	1	1	1	1	0.2877567856363582	-197.53973801099025	0.9999999999999999	46.19348696175077	C32H34N2O6	[M + H]+	IEIIDTPGDULIBF	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	4.5	102480094	COCONUT:(CNP0216231);Natural Products:(UNPD212034 UNPD161167 UNPD109632);PubChem:(102480094);SuperNatural:(SN00354838 SN00300109)	3178498	543.24954	600.6358417606355	6400_sirius_6747	6747
-3884	1	1	1	1	0.28748962115074794	-56.269470682047036	0.9999999999999999	74.06097539142174	C13H16O5	[M + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	253.1073	569.4549999999999	5785_sirius_6076	6076
-3885	1	1	1	1	0.2874825696890637	-52.36831691268117	0.9999999999999999	138.88415798609984	C28H32O15	[M + H]+	XSAFLFYGYGKUKQ	InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3	Isospinosin	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.10000002	11801844;44258332	COCONUT:(CNP0143613 CNP0377660);KNApSAcK:(6275);Natural Products:(UNPD345);PubChem:(11801844 44258332);SuperNatural:(SN00177465);KEGG:(C17837)	3178770	609.18204	306.0874830901623	2151_sirius_2208	2208
-3886	1	1	1	1	0.2874823992221371	-57.17860768225696	0.9999999999999999	79.19994433499524	C22H28O7	[M + H3N + H]+	YHXRGUWLQJECEW	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	Biondinin B	COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC	1.89999998	10549202;16637732;16105436;16105440;102021579;101692673	COCONUT:(CNP0231513);KNApSAcK:(645);Natural Products:(UNPD169744 UNPD84190 UNPD129270);PubChem:(10549202 16637732 16105436 16105440 102021579 101692673);SuperNatural:(SN00388024 SN00384471 SN00263490);KEGG:(C17849)	3178770	422.21768	388.62078125	3205_sirius_3298	3298
-3887	1	1	1	1	0.28743247133545996	-296.34518348452923	0.9999999999999999	109.94888421965544	C27H39NO8	[M + H]+	DKAJJLPTJBSTIK	InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)	4-[(E,2R,5S)-2-hydroxy-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione	CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O	1.70000005	11540678;10118106;101765558	COCONUT:(CNP0169871);Natural Products:(UNPD101021 UNPD12258);PubChem:(11540678 10118106 101765558);SuperNatural:(SN00341412 SN00306071);KEGG Mine	8593113090	506.27533	636.6954272460937	7164_sirius_7586	7586
-3888	1	3	1	4	0.28730165094057664	-328.79077044634647	0.12160804020100503	94.69473777716239	C31H27N3O7	[M + Na]+	ZRJIYMDAZVLMJE	InChI=1S/C31H27N3O7/c1-16(30(35)33-22-15-17(37-2)7-10-24(22)38-3)41-18-6-9-23-21(14-18)19-12-13-32-27-20-8-11-25(39-4)29(40-5)26(20)31(36)34(23)28(19)27/h6-16H,1-5H3,(H,33,35)	null	CC(C(=O)NC1=C(C=CC(=C1)OC)OC)OC2=CC3=C(C=C2)N4C5=C3C=CN=C5C6=C(C4=O)C(=C(C=C6)OC)OC	4.69999981	16407530;95374563;95374564	COCONUT:(CNP0275683);PubChem:(16407530 95374563 95374564);SuperNatural:(SN00111558 SN00111557);ZINC bio:(ZINC70708441 ZINC70708443)	3153922	576.17458	703.0999999999999	8521_sirius_9087	9087
-3889	1	1	1	1	0.2872686082018776	-418.60748957518933	0.9989949748743717	56.224341097368104	C34H49NO7	[M + H]+	ZHXRKIOMRQJQIB	InChI=1S/C34H49NO7/c1-42-34-18-24-11-14-32(40)28(13-10-23(7-4-16-37)29(24)20-33(34)41)31(39)8-2-5-22(6-3-15-36)26-17-25-9-12-27(38)19-30(25)35-21-26/h18,20,22-23,25-26,28,30-31,35-37,39,41H,2-9,11-12,14-17,19,21H2,1H3	null	COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O	4.74241114	""	COCONUT:(CNP0050182 CNP0093806)	2097152	584.35931	513.5450000000001	4756_sirius_4951	4951
-3890	1	1	1	1	0.287212091509225	-181.14637525108222	0.9984924623115576	20.84860984406187	C15H17NO4	[M + Na]+	OCBLUPJLUUEJLO	InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3	diethyl [cyano(phenyl)methyl]propanedioate	CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC	2.29999995	658508;1811953;1811954	PubChem class - safety and toxic;PubChem:(658508 1811953 1811954);PubMed	67108930	298.10578	410.76984375	3432_sirius_3545	3545
-3891	1	1	1	1	0.2870221822889532	-147.69573849546833	0.9999999999999999	49.41790792753885	C22H34O10	[M + Na]+	IXYCPAHOLNUOGS	InChI=1S/C22H34O10/c1-11-7-13(23)9-22(3,4)14(11)6-5-12(2)31-21-20(29)19(28)18(27)15(32-21)10-30-17(26)8-16(24)25/h7,12,14-15,18-21,27-29H,5-6,8-10H2,1-4H3,(H,24,25)	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O)(C)C	0.0	101862455	COCONUT:(CNP0294668);Natural Products:(UNPD177821);PubChem:(101862455);SuperNatural:(SN00359477)	3178498	481.20502	389.42586914062497	3210_sirius_3305	3305
-3892	1	4	1	2	0.2870213105411091	-728.1641168674645	0.9733668341708545	66.37687264406922	C43H56N2O6	[M + H]+	CGMRRAZKUUCKCN	InChI=1S/C43H56N2O6/c1-28-11-5-6-24-51-27-32(16-8-14-29(2)13-7-12-28)34-20-22-43(40(34)49)37(18-10-23-46)33(19-21-42(43,4)50)30(3)38(47)25-31-15-9-17-35-36(31)26-39(48)45-41(35)44/h8-9,12,14-17,34,37,40-41,46,49-50H,2,7,10-11,13,18-27,44H2,1,3-4H3,(H,45,48)	null	CC1=CCCC(=C)C=CC=C(COCC#CC1)C2CCC3(C2O)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)CCC3(C)O)CCCO	5.959198	""	COCONUT:(CNP0090800)	2097152	697.42122	775.545	9695_sirius_10372	10372
-3893	1	1	1	1	0.28697303427118104	-46.686128385800636	0.9999999999999999	61.959245056989545	C20H23NO4	[M + H]+	KJAVJETZYFENNG	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC	3.41395164	12314672;26212851;133556361	COCONUT:(CNP0246508);Natural Products:(UNPD68044);PubChem:(12314672 26212851 133556361);SuperNatural:(SN00384472);additional	3702786	342.1703	272.844013671875	1630_sirius_1672	1672
-3894	1	1	1	1	0.28693785895214	-342.53455239137094	0.9999999999999999	108.49446780261519	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.22261	772.9347534179688	9646_sirius_10315	10315
-3895	1	1	1	1	0.28689800507119173	-240.6975920409991	0.9999999999999999	28.866814475725473	C15H19NO5	[M + Na]+	MIWASTFMKCDKFB	InChI=1S/C15H19NO5/c1-3-21-15(20)12(16-10(2)14(18)19)9-13(17)11-7-5-4-6-8-11/h4-8,10,12,16H,3,9H2,1-2H3,(H,18,19)	2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoic acid	CCOC(=O)C(CC(=O)C1=CC=CC=C1)NC(C)C(=O)O	-0.899999976	10913373;13216874;13216875;13216876;13216877;29940536	COCONUT:(CNP0046415);PubChem:(10913373 13216874 13216875 13216876 13216877 29940536);SuperNatural:(SN00134483 SN00134482);ZINC bio:(ZINC22008164 ZINC22008169)	3153922	316.11624	422.348359375	3553_sirius_3668	3668
-3896	1	1	1	1	0.2868968871963261	-238.38436296063776	0.9999999999999999	49.64364481901769	C17H19NO6	[M + H]+	SDSWYPQQXDOHLP	InChI=1S/C17H19NO6/c1-9-12-5-4-11(23-3)8-14(12)24-17(22)13(9)6-7-15(19)18-10(2)16(20)21/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)(H,20,21)	2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NC(C)C(=O)O	1.29999995	908354;4311560;7087285;5417171	COCONUT:(CNP0034266 CNP0312037);PubChem:(908354 4311560 7087285 5417171);SuperNatural:(SN00071056);ZINC bio:(ZINC04062540)	3153922	334.1292	473.45816406250003	4193_sirius_4342	4342
-3897	1	2	1	3	0.2868273405379265	-228.90011790803095	0.9386934673366836	77.12185207629287	C34H46O16	[M + H3N + H]+	ASHBUMOFZXVPPC	InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3	Bruceantoside A	CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC	0.899999976	3942869;5964981;6324847;5384456;6436226;21606956;44559339;50989146;54604526;53298542;73349870;102081708;125124414;125124415;125124416;125124417	COCONUT:(CNP0366633);Natural Products:(UNPD145721 UNPD84466 UNPD226160);PubChem:(3942869 5964981 6324847 5384456 6436226 21606956 44559339 50989146 54604526 53298542 73349870 102081708 125124414 125124415 125124416 125124417);SuperNatural:(SN00164479 SN00305921);MeSH:(6436226 21606956 44559339 50989146 54604526);PubMed	3178566	728.31358	399.9680859375	3335_sirius_3442	3442
-3898	1	1	1	1	0.2867817657159592	-137.61614450420004	0.9999999999999999	154.88825063157546	C20H18O5	[M + H]+	CUSPGVOPDKVOQQ	InChI=1S/C20H18O5/c1-3-4-12-8-16-20(24-10-23-16)17-11(2)18(25-19(12)17)13-5-6-14-15(7-13)22-9-21-14/h3,5-8,11,18H,1,4,9-10H2,2H3	7-(1,3-benzodioxol-5-yl)-8-methyl-5-prop-2-enyl-7,8-dihydrofuro[2,3-g][1,3]benzodioxole	CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC5=C(C=C4)OCO5	4.5	14841169;14841170;101602204	COCONUT:(CNP0318492);Natural Products:(UNPD196207);PubChem:(14841169 14841170 101602204);SuperNatural:(SN00340233);PubMed	3178562	339.12305	545.04625	5352_sirius_5593	5593
-3899	1	1	1	1	0.28672065316015644	-111.99752177178006	0.9999999999999999	91.83810630535915	C19H26O12	[M + H3N + H]+	AFHCRQREQZIDSI	InChI=1S/C19H26O12/c20-6-10-13(23)16(26)19(8-21,30-10)31-18-15(25)14(24)12(22)11(29-18)7-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2	null	C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O	-2.46917486	10906400	COCONUT:(CNP0325734);KNApSAcK:(42164);Natural Products:(UNPD175732);PubChem:(10906400);SuperNatural:(SN00036721);ZINC bio:(ZINC13537964);additional;Training Set	3727378	464.17691	224.32765625000002	1051_sirius_1081	1081
-3900	1	1	1	1	0.2866649907945013	-297.71698992005616	0.9999999999999999	70.7981258401744	C20H29NO4	[M + H]+	CWWGEJKQPHMAOY	InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3	Ethyl N-Boc-4-benzylpiperidine-4-carboxylate	CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2	3.5999999	16218271	PubChem:(16218271);PubChem class - safety and toxic	67108866	348.21723	630.9285546875001	7070_sirius_7480	7480
-3901	1	2	1	1	0.28664615388156856	-61.7342817508233	0.9999999999999999	43.876492526147686	C11H20O9	[M + K]+	WOXRFOGJAFXBAH	InChI=1S/C11H20O9/c1-5(14)18-4-6(2-12)19-11-10(17)9(16)8(15)7(3-13)20-11/h6-13,15-17H,2-4H2,1H3	[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate	CC(=O)OCC(CO)OC1C(C(C(C(O1)CO)O)O)O	-2.79999995	11022828;11748462;14730853;71717214;101277416	COCONUT:(CNP0309303);Natural Products:(UNPD66964);PubChem:(11022828 11748462 14730853 71717214 101277416);SuperNatural:(SN00349933)	3178498	335.07454	59.698750000000004	127_sirius_133	133
-3902	1	1	4	4	0.28659392134964023	-29.805122113773255	0.9999999999999999	53.8332948179284	C17H17NO2	[M + H]+	NBDNEUOVIJYCGZ	InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3	Asimilobine	COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O	2.5999999	160875;12308663;25774982;91933537	COCONUT:(CNP0207620);KNApSAcK:(25231);Natural Products:(UNPD62211 UNPD152503);PubChem:(160875 12308663 25774982 91933537);SuperNatural:(SN00314749 SN00159881);CHEBI:(70637);additional;MeSH:(160875 12308663 25774982);Training Set;PubMed	3719286	268.13379	341.53375	2646_sirius_2725	2725
-3903	1	1	1	1	0.2865467745076186	-22.962450158092665	0.9999999999999999	45.076343944888954	C19H21NO5	[M + H]+	GRXBVKANHNUZNL	InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)	Hmp-hmpep	COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O	2.86116004	134313;5322166;5352115	COCONUT:(CNP0198232);KNApSAcK:(40542);Natural Products:(UNPD77958 UNPD104180);PubChem:(134313 5322166 5352115);SuperNatural:(SN00157680 SN00237186);CHEBI:(67408);MeSH:(134313 5352115);PubMed	3178614	344.15007	406.42403365367437	3396_sirius_3508	3508
-3904	1	1	1	1	0.2865429805194332	-66.00050759413713	0.9999999999999999	132.12291368633925	C22H35NO	[M + H]+	DSXKRJBQUCPJOW	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24)	null	CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	6.33066273	""	COCONUT:(CNP0173757);Natural Products:(UNPD210908 UNPD124854);SuperNatural:(SN00245715)	3178496	330.2796	744.6826770019532	9277_sirius_9916	9916
-3905	1	1	1	1	0.2864948035374637	-228.9004702163253	0.9999999999999999	59.42570958364646	C15H25NO2	[M + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	252.19623	527.97	5002_sirius_5212	5212
-3906	1	1	1	1	0.2864811719904934	-76.41668839741503	0.9999999999999999	188.99657292816812	C20H26O2	[M + H]+	PLILDISEFZJECC	InChI=1S/C20H26O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14H,11,13H2,1-5H3	4-Oxoretinal	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=O)C)C	4.80000019	135007;6151363;6439706;11011973;23250034;138988021	COCONUT:(CNP0344141);PubChem:(135007 6151363 6439706 11011973 23250034 138988021);CHEBI:(139347);additional;MeSH:(135007 6151363 6439706);Training Set;PubMed;KEGG Mine	8592572518	299.20103	966.8135716256872	12295_sirius_13211	13211
-3907	1	1	1	1	0.2863570634734224	-120.78473686811728	0.9999999999999999	62.87969077744205	C23H26O9	[M + H]+	OAOSUAXPARQSHL	InChI=1S/C23H26O9/c1-26-15-6-12(7-18-22(15)32-11-31-18)5-14-10-30-23(25)19(14)20(24)13-8-16(27-2)21(29-4)17(9-13)28-3/h6-9,14,19-20,24H,5,10-11H2,1-4H3	null	COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3C(C4=CC(=C(C(=C4)OC)OC)OC)O	3.20000005	15071187	COCONUT:(CNP0124115);Natural Products:(UNPD67040);PubChem:(15071187);SuperNatural:(SN00401498)	3178498	447.16576	545.5051953125001	5372_sirius_5613	5613
-3908	1	1	1	1	0.28631243350470864	-168.7221465433215	0.9999999999999999	133.79764496164793	C22H37NO	[M + H]+	VENJCACPSJGPCM	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)23-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3,(H,23,24)	Palmitanilide	CCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1	7.75325346	96171	MeSH:(96171);PubChem:(96171);PubMed	70	332.29509	961.3520565032959	12220_sirius_13135	13135
-3909	1	1	2	2	0.28630880015503735	-53.2444881543499	0.9999999999999999	66.59272511648228	C14H20O7	[M - H2O + H]+	NKKYDOHCFQXJDI	InChI=1S/C14H20O7/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-19H,6-7H2	null	C1=CC=C(C=C1)C(CO)OC2C(C(C(C(O2)CO)O)O)O	-0.884463727	71467398;101197231	COCONUT:(CNP0252660);Natural Products:(UNPD230556);PubChem:(71467398 101197231)	2129922	283.11822	318.125	2309_sirius_2376	2376
-3910	1	1	1	1	0.28628692069904893	-458.78364138499484	0.9999999999999999	73.23415187522522	C34H40N2O7	[M - H2O + H]+	GCZMAMNLUPNIJZ	InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3	null	CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4	3.4000001	14707484	COCONUT:(CNP0144835);Natural Products:(UNPD186684);PubChem:(14707484);SuperNatural:(SN00313917)	3178498	571.2813	712.1444485309673	8725_sirius_9307	9307
-3911	1	1	1	1	0.28626752252429444	-407.0138174162002	0.9999999999999999	44.40562624512837	C17H21NO6	[M + Na]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	358.12652	391.9345086669922	3235_sirius_3333	3333
-3912	1	1	1	1	0.28623950031313433	-113.73535809592279	0.9999999999999999	39.73492158290403	C15H13NO5	[M + H]+	CMFFISYKULRPFB	InChI=1S/C15H13NO5/c1-21-9-6-7-10(15(19)20)12(8-9)16-14(18)11-4-2-3-5-13(11)17/h2-8,17H,1H3,(H,16,18)(H,19,20)	2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoic acid	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2O	3.0	179711	COCONUT:(CNP0421858);Natural Products:(UNPD39990);PubChem:(179711);SuperNatural:(SN00279917);KEGG Mine	8593113090	288.08755	218.80222153484024	1011_sirius_1040	1040
-3913	1	1	1	2	0.28619298971930135	-125.12501797901197	0.9884422110552766	52.29024021964128	C16H28O10	[M + Na]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	403.15793	281.03978515625	1744_sirius_1789	1789
-3914	1	1	1	1	0.28612647817556586	-11.620924092257615	0.9999999999999999	73.44505699243062	C30H26O12	[M + H]+	XFZJEEAOWLFHDH	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2	Endotelon	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	2.4000001	122738;130556;146798;147299;360757;442677;3246477;5320711;12109519;9959902;12967793;13269082;13269084;13269085;13269086;13269087;13269088;13269089;13269091;13269092;11180720;10303632;11250133;11342217;11399041;17751036;25185422;24823045;44318001;53298518;92252675;92252677;101022208;101022210;102012878;101236696;102150301;101416648;102328562;102328563;102509284;101986441;101990388;126736033;137425833	HMDB:(29754 37968 13690 33973 33974);SuperNatural:(SN00393563 SN00159697 SN00157195 SN00143476 SN00177677 SN00289116 SN00317684 SN00251454 SN00157449 SN00332801 SN00386517 SN00366745 SN00157592 SN00143408 SN00177676 SN00275397 SN00395759);additional;MeSH:(122738 130556 146798 11250133);PubMed;COCONUT:(CNP0192174);KNApSAcK:(2917);Natural Products:(UNPD68762 UNPD11733 UNPD118048 UNPD36162 UNPD77009 UNPD160265 UNPD29974 UNPD115442 UNPD133182 UNPD39623 UNPD116518 UNPD129594 UNPD188592 UNPD96949);PubChem:(122738 130556 146798 147299 360757 442677 3246477 5320711 12109519 9959902 12967793 13269082 13269084 13269085 13269086 13269087 13269088 13269089 13269091 13269092 11180720 10303632 11250133 11342217 11399041 17751036 25185422 24823045 44318001 53298518 92252675 92252677 101022208 101022210 102012878 101236696 102150301 101416648 102328562 102328563 102509284 101986441 101990388 126736033 137425833);CHEBI:(75661 75630 75632 27589 75633);PubChem class - bio and metabolites;KEGG:(C10221 C10238 C17639);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7631 CPD-1981)	87607678	579.151	198.03031249999998	842_sirius_867	867
-3915	1	1	1	1	0.2860990834592408	-224.72128060700408	0.9999999999999999	62.061297327993515	C14H17NO5	[M + H]+	HABRVLDLGFSKNH	InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)	[4-(2-acetamidoethyl)-2-acetyloxyphenyl] acetate	CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.0	335080	COCONUT:(CNP0297844);Natural Products:(UNPD53591);PubChem:(335080)	2129922	280.11876	226.535625	1080_sirius_1110	1110
-3916	1	1	1	1	0.2860811141029384	-202.70798761966003	0.9999999999999999	62.330421471011455	C21H21NO5	[M + H]+	GARHCDOTUULBOQ	InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)	[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=CC=C2)OC(=O)C	3.56967783	11957394;73153213	COCONUT:(CNP0235556);PubChem:(11957394 73153213);PubMed;PubChem class - bio and metabolites	18874434	368.15006	538.2075	5259_sirius_5493	5493
-3917	1	1	1	1	0.2860719130074288	-299.1089056215263	0.9994974874371858	60.34131835742736	C21H29NO5	[M + H]+	FVKSQSNYASVPRU	InChI=1S/C21H29NO5/c1-24-17-11-15-14(19(26-3)20(17)27-4)6-5-8-22-9-7-13-10-16(23)18(25-2)12-21(13,15)22/h10-11,16,18,23H,5-9,12H2,1-4H3	null	COC1CC23C(=CC1O)CCN2CCCC4=C(C(=C(C=C34)OC)OC)OC	2.39195585	""	COCONUT:(CNP0295867);Natural Products:(UNPD41515);SuperNatural:(SN00399661)	3178496	376.2123	295.4246875	1964_sirius_2016	2016
-3918	1	1	1	1	0.2860690231469213	-222.76802243984486	0.992964824120603	25.777725548771432	C15H17NO7	[M + Na]+	CMUANLUVCDUDGB	InChI=1S/C15H17NO7/c1-23-12-5-2-9(8-11(12)17)3-6-13(18)16-10(15(21)22)4-7-14(19)20/h2-3,5-6,8,10,17H,4,7H2,1H3,(H,16,18)(H,19,20)(H,21,22)	null	COC1=C(C=C(C=C1)C=CC(=O)NC(CCC(=O)O)C(=O)O)O	0.699999988	101676245;101676246	COCONUT:(CNP0399185);Natural Products:(UNPD50907 UNPD116135);PubChem:(101676245 101676246);SuperNatural:(SN00339252 SN00354261)	3178498	346.09023	384.65510253906245	3150_sirius_3242	3242
-3919	1	1	1	1	0.2859837275130576	-95.42137121316655	0.9999999999999999	147.32475875434156	C22H36O11	[M + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	477.23355	402.4525	3353_sirius_3463	3463
-3920	1	1	1	1	0.2858969080208367	-254.62624351763574	0.9999999999999999	31.86499285379513	C29H30N2O5	[M + H]+	IKIMFFXSZLJZRG	InChI=1S/C29H30N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-9,12-13,15-18H,10-11,14H2,1-4H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-phenylpropanamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)CCC4=CC=CC=C4)OC)OC)OC	5.0	1750975	COCONUT:(CNP0152400);PubChem:(1750975);SuperNatural:(SN00053103);ZINC bio:(ZINC02094241)	3153922	487.22347	671.8015974426269	7903_sirius_8395	8395
-3921	1	1	1	1	0.28586420172340055	-246.5528044662642	0.9999999999999999	153.83418515677613	C23H27NO2	[M + H]+	DLDHCDKBXVNGMC	InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-9-18-21(25)11-10-17-19-12-16(4)22(26)13-20(19)24-23(17)18/h6,8,10-13,24-26H,5,7,9H2,1-4H3	1-(3,7-dimethylocta-2,6-dienyl)-6-methyl-9H-carbazole-2,7-diol	CC1=CC2=C(C=C1O)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)O	6.80000019	375153;5467515	COCONUT:(CNP0180900);KNApSAcK:(24701);Natural Products:(UNPD9874);PubChem:(375153 5467515)	2129938	350.21173	844.7650000000001	10491_sirius_11234	11234
-3922	1	1	1	2	0.2858227100019842	-420.8437292004068	0.977386934673367	54.99091131424684	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25034	555.1280072021484	5580_sirius_5852	5852
-3923	1	1	1	1	0.2857402059226943	-79.81053944998183	0.9999999999999999	71.93799190160551	C16H19NO3	[M + H]+	XZTCTKKANUDQCW	InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2	null	C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	2.70000005	12073743	COCONUT:(CNP0366352);HMDB:(38834);Natural Products:(UNPD112282);PubChem:(12073743);SuperNatural:(SN00143373);PubChem class - bio and metabolites	19955722	274.14405	557.4254223632813	5609_sirius_5883	5883
-3924	1	1	1	1	0.2856536484565949	-605.0029489145926	0.0	59.19436959545723	C36H37NO12	[M + H]+	XJHMNTMGWAAVPJ	InChI=1S/C36H37NO12/c1-17-33(43)36(45,46)34(44)35(47-17)49-25-15-23-29(31(41)26(25)20-10-12-37-13-11-20)32(42)27-21(16-38)14-24(48-18(2)39)22(28(27)30(23)40)9-8-19-6-4-3-5-7-19/h3-9,14-15,17,20,33-35,37-38,41,43-46H,10-13,16H2,1-2H3/p+1	null	CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4C=CC5=CC=CC=C5)OC(=O)C)CO)O)C6CC[NH2+]CC6)O)(O)O)O	0.0	""	COCONUT:(CNP0051463 CNP0095070);SuperNatural:(SN00173665)	3145728	676.23974	699.4865625	8439_sirius_8998	8998
-3925	1	1	1	1	0.2856087768196538	-313.33453959442704	0.9999999999999999	47.867224193897755	C26H28N2O5	[M + H]+	RMZYOEXIQCTOIP	InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)acetyl]amino}benzamide	COC1=CC=C(C=C1)CC(=O)NC2=CC=CC=C2C(=O)NCCC3=CC(=C(C=C3)OC)OC	4.4000001	17714817	COCONUT:(CNP0281964);PubChem:(17714817);SuperNatural:(SN00098035);ZINC bio:(ZINC20763344)	3153922	449.20804	429.98	3613_sirius_3730	3730
-3926	1	1	3	3	0.2854873944523854	-31.242983852870562	0.9999999999999999	157.11196077617166	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.18579	712.0640942382813	8739_sirius_9321	9321
-3927	1	2	1	3	0.28533853806293397	-685.4737298019755	0.06381909547738694	88.81012773075076	C33H45N5O8	[M + H]+	RQAOOOGBRZTWIS	InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)	null	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCCC3C(=O)N4CCCCC4C(=O)O1)C(C)C)NC(=O)C5=CC=C(C=C5)O	2.5999999	21576434;21777465	COCONUT:(CNP0123976);Natural Products:(UNPD124215);PubChem:(21576434 21777465);SuperNatural:(SN00280779)	3178498	640.33396	299.00921875	2037_sirius_2092	2092
-3928	1	9	1	9	0.28529498440987644	-139.26260470315958	0.032663316582914576	93.72427568420673	C31H40O15	[M + H3N + H]+	AMGWNPVCWDQKKA	InChI=1S/C31H40O15/c1-39-20-7-14(3-5-18(20)33)26-16-9-42-27(17(16)10-41-26)15-4-6-19(21(8-15)40-2)45-29-25(36)24(35)23(34)22(46-29)11-43-30-28(37)31(38,12-32)13-44-30/h3-8,16-17,22-30,32-38H,9-13H2,1-2H3	null	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)COC6C(C(CO6)(CO)O)O)O)O)O)OC)O	-0.932249665	""	COCONUT:(CNP0263054);Natural Products:(UNPD223333)	2129920	670.2716	400.446875	3339_sirius_3446	3446
-3929	1	1	1	1	0.2852467472593866	-155.33358916745826	0.9999999999999999	58.45829982335246	C16H17NO3	[M + H]+	NICURWGAEFHESQ	InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)	(-)-tembamide	COC1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O	2.0	177583;6482976;10084553	COCONUT:(CNP0220698);HMDB:(30639);Natural Products:(UNPD41548 UNPD86319);PubChem:(177583 6482976 10084553);SuperNatural:(SN00272608 SN00300837);ZINC bio:(ZINC01704714 ZINC06018386);PubChem class - bio and metabolites;PubMed	19963978	272.12845	443.53499999999997	3831_sirius_3956	3956
-3930	1	1	1	1	0.2851988833944391	-70.84865139511137	0.9999999999999999	90.98695543785921	C16H30O8	[M + H3N + H]+	SBRBBUQGGHWOFB	InChI=1S/C16H30O8/c1-15(2,21)8-4-5-16(3,22)10(6-8)24-14-13(20)12(19)11(18)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3	(2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1(CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(C)O)O	-1.39999998	11810246	COCONUT:(CNP0303105);Natural Products:(UNPD68114);PubChem:(11810246);SuperNatural:(SN00230720)	3178498	368.22841	178.84345487594604	699_sirius_719	719
-3931	1	1	1	1	0.28519123378111877	-19.831601788189868	0.9999999999999999	72.75880657436618	C18H21NO3	[M + H]+	BOKVLBSSPUTWLV	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3	Spectrum_000537	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC	3.0	440584;440595;2752274;6971065;6971067;10859591	HMDB:(60319);SuperNatural:(SN00118979 SN00118980);ZINC bio:(ZINC00895617 ZINC00895668);additional;Plantcyc:(CPDIO2-8 R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PubMed;COCONUT:(CNP0076471 CNP0181011);KNApSAcK:(25268);Natural Products:(UNPD48953 UNPD85021);PubChem:(440584 440595 2752274 6971065 6971067 10859591);CHEBI:(57755 17041 16387 57993);PubChem class - bio and metabolites;KEGG:(C05176 C05243);Training Set;Biocyc:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE)	20638074	300.15969	306.00707650196046	2154_sirius_2211	2211
-3932	1	1	1	7	0.28515729143134383	-506.6015440151257	0.2924623115577889	39.010988505519755	C28H40N6O5S	[M + H]+	DDHONXYXBDDIDB	InChI=1S/C28H40N6O5S/c1-17(2)12-24(35)30-11-7-10-22(26(29)37)33-27(38)23-15-20(16-34(23)25(36)13-18(3)4)32-28(39)31-19-8-6-9-21(14-19)40-5/h6,8-9,12-14,20,22-23H,7,10-11,15-16H2,1-5H3,(H2,29,37)(H,30,35)(H,33,38)(H2,31,32,39)	1-(3-methylbut-2-enoyl)-4-({[3-(methylsulfanyl)phenyl]carbamoyl}amino)prolyl-N5-(3-methylbut-2-enoyl)ornithinamide	CC(=CC(=O)NCCCC(C(=O)N)NC(=O)C1CC(CN1C(=O)C=C(C)C)NC(=O)NC2=CC(=CC=C2)SC)C	2.4000001	3690764;7127985	PubChem:(3690764 7127985);COCONUT:(CNP0108467)	2097154	573.28748	722.735	8937_sirius_9542	9542
-3933	1	1	1	1	0.2851356165540049	-322.28524895630153	0.9984924623115577	34.928255170108095	C25H29NO6	[M + H]+	XJETUKXZMGLIOC	InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3	4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C	3.9000001	3148763;5768420;16429014;25768310;25768311	PubChem:(3148763 5768420 16429014 25768310 25768311);PubChem class - safety and toxic	67108866	440.2076	551.0438281249999	5484_sirius_5741	5741
-3934	1	1	1	4	0.2851344677526534	-964.9435514328334	0.9165829145728644	37.61375188071172	C42H53NO10	[M + H]+	YSERMVLNNCPEPQ	InChI=1S/C42H54NO10/c1-40-13-11-31-32(42(40,49)15-12-30(40)25-16-35(46)50-22-25)9-8-26-17-27(10-14-41(26,31)23-45)51-36(47)20-43(2)33-18-28(19-34(43)38-37(33)53-38)52-39(48)29(21-44)24-6-4-3-5-7-24/h3-7,16,23,26-34,37-38,44,49H,8-15,17-22H2,1-2H3/q+1	null	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)OC(=O)C[N+]6(C7CC(CC6C8C7O8)OC(=O)C(CO)C9=CC=CC=C9)C)C=O	3.5	3639810;16396002;124900824;124900825;124900828;124900829;124904648;124904649;124904650;124904651;124939460;124939461	PubChem:(3639810 16396002 124900824 124900825 124900828 124900829 124904648 124904649 124904650 124904651 124939460 124939461);COCONUT:(CNP0139616)	2097154	732.37569	575.53125	5927_sirius_6231	6231
-3935	1	1	1	1	0.28506298212788805	-259.26426720413946	0.9999999999999999	117.92097991925266	C24H33NO5	[M + H]+	WXWBNUBJVJKZAS	InChI=1S/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)	Ambcb7689728	CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OCC)OCC)OCC	4.4000001	80529;122130499	PubChem:(80529 122130499);NORMAN:(NS00035238)	262146	416.2439	684.8278124999999	8195_sirius_8730	8730
-3936	1	1	2	2	0.28501782423480254	-35.92849007998404	0.9989949748743717	71.21508938949724	C21H22O11	[M + H]+	FNJRUYGFVNGXTL	InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2	(2R)-5,7,3'',4''-Tetrahydroxyflavanone 6-C-glucoside	C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O	-0.400000006	11476462;42607975;42607976;45271033;44715644;91023204;93326882;93326883;93326884;93326885;102370911;124871879;124871880;124871882;124871884	COCONUT:(CNP0172641);KNApSAcK:(14333);Natural Products:(UNPD12571 UNPD63343);PubChem:(11476462 42607975 42607976 45271033 44715644 91023204 93326882 93326883 93326884 93326885 102370911 124871879 124871880 124871882 124871884);SuperNatural:(SN00038534 SN00292747 SN00321547 SN00038532 SN00178210 SN00038533 SN00038535);ZINC bio:(ZINC37538893 ZINC37538895 ZINC37538897 ZINC37538899);additional;Training Set;PubMed;KEGG Mine	8593662034	451.12427	263.7260546875	1498_sirius_1536	1536
-3937	1	4	1	1	0.2849712306522573	-323.83372859524394	0.9999999999999999	56.4447631273946	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24943	650.8078125	7503_sirius_7957	7957
-3938	1	1	1	1	0.2849276384774239	-230.833561142702	0.9999999999999999	76.96067442596598	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.2968	791.078125	9867_sirius_10563	10563
-3939	1	1	1	1	0.2848081578682595	-106.09526582685636	0.9999999999999999	65.41400670877347	C18H15NO5	[M + H]+	HVURGXJLCPDJCM	InChI=1S/C18H15NO5/c20-18(6-3-12-1-4-14-16(7-12)23-10-21-14)19-9-13-2-5-15-17(8-13)24-11-22-15/h1-8H,9-11H2,(H,19,20)	CBMicro_021133	C1OC2=C(O1)C=C(C=C2)CNC(=O)C=CC3=CC4=C(C=C3)OCO4	2.70000005	2163558;1741289;868635	COCONUT:(CNP0227534);KNApSAcK:(34386);PubChem:(2163558 1741289 868635);SuperNatural:(SN00045379);ZINC bio:(ZINC00433632)	3153938	326.10302	481.87	4300_sirius_4456	4456
-3940	1	1	1	1	0.28476050134644515	-271.3853866544587	0.9999999999999999	17.269837168321473	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26319	757.5141711425781	9464_sirius_10123	10123
-3941	1	1	1	1	0.28472810446219904	-233.76880324602612	0.9999999999999999	40.22942052822118	C23H28N2O5	[M + Na]+	ZNLOZQFWYMUGDC	InChI=1S/C23H28N2O5/c1-15-9-7-8-14-25(15)23(27)16-10-5-6-11-18(16)24-22(26)17-12-13-19(28-2)21(30-4)20(17)29-3/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,24,26)	Oprea1_018576	CC1CCCCN1C(=O)C2=CC=CC=C2NC(=O)C3=C(C(=C(C=C3)OC)OC)OC	4.0	7565844;7565850;4982728	COCONUT:(CNP0009866);Training Set;PubChem:(7565844 7565850 4982728);PubMed	2113602	435.18971	576.256875	5949_sirius_6255	6255
-3942	1	1	1	1	0.28471591975197164	-48.7031450119389	0.9999999999999999	187.83036306518818	C25H40O12	[M + H]+	WFPIBPNFVGJKFH	InChI=1S/C25H40O12/c1-11-7-13(28)8-25(3,4)14(11)6-5-12(2)34-24-22(20(32)18(30)16(10-27)36-24)37-23-21(33)19(31)17(29)15(9-26)35-23/h5-7,12,14-24,26-27,29-33H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C	-1.13218796	""	COCONUT:(CNP0129287);Natural Products:(UNPD228879 UNPD209908)	2129920	533.25978	322.99555664062495	2360_sirius_2429	2429
-3943	1	1	1	1	0.2847108035438937	-166.09700437862693	0.9999999999999999	44.50870939764345	C15H17NO2	[M + H]+	BLQPPHRONOIFIJ	InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3	Oprea1_290118	COC1=CC=C(C=C1)CNC2=CC=C(C=C2)OC	3.29999995	4131497;101373997	PubChem:(4131497 101373997);PubChem class - safety and toxic	67108866	244.13349	577.412654004097	5964_sirius_6275	6275
-3944	1	1	1	1	0.28463547197007116	-364.8733329400802	0.9999999999999999	79.18047522958719	C36H42O12	[M + H]+	UCIMZKYTYXUXCC	InChI=1S/C36H42O12/c1-7-14(2)29(40)46-13-34(43)20-8-18(20)32(4)22(34)10-17-16(12-37)31(42)47-36(17)23(32)11-35(48-44)21-9-19(21)33(5)27(35)25(36)24(26(38)28(33)39)15(3)30(41)45-6/h7,18-23,28,37,39,43-44H,8-13H2,1-6H3	null	CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C(=C(C)C(=O)OC)C(=O)C8O)C)OO)CO)C)O	0.699999988	53359230	COCONUT:(CNP0212770);Natural Products:(UNPD228868);PubChem:(53359230);CHEBI:(69781)	2129954	667.27638	926.4739575147629	11648_sirius_12499	12499
-3945	1	1	1	1	0.2845612897591166	-206.7641182122235	0.0	68.61186785551419	C36H44O11	[M + H]+	ZWNXPOPOKSRNHA	InChI=1S/C36H44O11/c1-19-16-17-35(9,10)34(42)32(46-25(7)39)31(45-24(6)38)21(3)30(43-22(4)27-14-12-11-13-15-27)28-29(44-23(5)37)20(2)18-36(28,33(19)41)47-26(8)40/h11-17,19-20,28-32H,3-4,18H2,1-2,5-10H3	null	CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=C)C3=CC=CC=C3)OC(=O)C	4.45793247	""	COCONUT:(CNP0122294);Natural Products:(UNPD220436)	2129920	653.29769	820.6204492187501	10196_sirius_10924	10924
-3946	1	1	3	3	0.28452824649230346	-111.56811031394253	0.9999999999999999	167.48383331089963	C21H24O5	[M - H2O + H]+	XDZAGUJLDOPVEH	InChI=1S/C21H24O5/c1-5-8-21(12-19(23-3)16(22)11-20(21)24-4)14(2)9-15-6-7-17-18(10-15)26-13-25-17/h5-7,10-12,14H,1,8-9,13H2,2-4H3	null	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)OC)CC=C	4.35690069	""	COCONUT:(CNP0382868);Natural Products:(UNPD175382);SuperNatural:(SN00302805)	3178496	339.1595	686.7854882812501	8240_sirius_8781	8781
-3947	1	1	1	1	0.28449495461178653	-209.19342644000272	0.9999999999999999	48.4923822926133	C22H25NO4	[M + Na]+	NFABMCCMPXXBFY	InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3	Dimoxyline	CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC	4.69999981	21878	NORMAN:(NS00047316);MeSH:(21878);PubChem:(21878);PubMed;CHEBI:(135548)	262246	390.16822	741.9300000000001	9247_sirius_9882	9882
-3948	1	1	1	1	0.284371163469616	-148.39394811174952	0.9999999999999999	72.13452783408765	C13H19NO4	[M + H]+	UMVNCRDEPAFGAI	InChI=1S/C13H19NO4/c1-9(7-15-2)14-6-10-4-11(16-3)13-12(5-10)17-8-18-13/h4-5,9,14H,6-8H2,1-3H3	Oprea1_431905	CC(COC)NCC1=CC2=C(C(=C1)OC)OCO2	1.39999998	2850716;7448873;7448872;7448874;7448875	PubChem:(2850716 7448873 7448872 7448874 7448875);COCONUT:(CNP0064669)	2097154	254.13925	105.12360476120622	579_sirius_592	592
-3949	1	1	3	3	0.2843631095826955	-127.15577396132466	0.9999999999999999	84.59474716458759	C15H20O4	[M - H2O + H]+	QLNZAEKAGOCIKD	InChI=1S/C15H20O4/c1-4-10-19-13-8-6-12(11-14(13)17-3)7-9-15(16)18-5-2/h6-9,11H,4-5,10H2,1-3H3	Cinnamic acid, 3-methoxy-4-propoxy-, ethyl ester	CCCOC1=C(C=C(C=C1)C=CC(=O)OCC)OC	3.4000001	3088354;6450718	PubChem:(3088354 6450718);PubChem class - safety and toxic	67108866	247.13268	703.4564434814453	8548_sirius_9118	9118
-3950	1	1	1	1	0.28435902828235504	-263.4670342004512	0.9999999999999999	147.4704046358644	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23244	830.069375	10306_sirius_11042	11042
-3951	1	1	1	1	0.2842799663013031	-409.8882385593294	0.9999999999999999	35.68373819526839	C31H36N2O7	[M + Na]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	571.242	544.78	5364_sirius_5605	5605
-3952	1	1	2	2	0.2842039738094325	-145.17607266186283	0.9999999999999999	120.42270252143193	C22H37NO3	[M - H2O + H]+	QRMZDMUHHZLRMH	InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)	20-hydroxy AEA	C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO	3.79999995	35027640;53394612	COCONUT:(CNP0081772);HMDB:(13630);PubChem:(35027640 53394612);CHEBI:(136992);ZINC bio:(ZINC27646086);additional;PubChem class - bio and metabolites;Training Set;KEGG Mine	8609357866	346.27434	783.7621875	9770_sirius_10458	10458
-3953	1	1	1	1	0.2842031017287444	-296.54417409650193	0.9999999999999999	64.35270723831837	C34H40O10	[M + H]+	PBDAJSUSMKDVAS	InChI=1S/C34H40O10/c1-16-18(19-12-25(37)44-31(19)39)11-20-26(16)34(4)21(13-24(36)40-5)33(3)23(43-30(38)17-9-7-6-8-10-17)14-22(35)32(2)15-41-27(28(32)33)29(34)42-20/h6-10,12,18,20-23,25,27-29,35,37H,11,13-15H2,1-5H3	null	CC1=C2C(CC1C3=CC(OC3=O)O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	2.5	71681763	COCONUT:(CNP0117495);Natural Products:(UNPD228125);PubChem:(71681763)	2129922	609.27116	919.0228558040185	11509_sirius_12344	12344
-3954	1	1	1	1	0.28406997511112664	-298.3334318782472	0.9999999999999999	34.56407261688413	C29H30N2O5	[M + Na]+	XMNDUVZDZIQHTG	InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3	1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O	4.5	3266496;4679937;5777356;6184079;40909703;40909705;98324479;98324481	PubChem:(3266496 4679937 5777356 6184079 40909703 40909705 98324479 98324481);PubChem class - safety and toxic	67108866	509.20552	640.356015625	7285_sirius_7723	7723
-3955	1	3	1	4	0.2840594530018573	-91.85945218108901	0.04371859296482413	9.908449443044422	C22H29NO3	[M + Na]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	378.20456	775.5391744923593	9681_sirius_10354	10354
-3956	1	1	1	1	0.2839528793443242	-22.942057021400654	0.9999999999999999	109.45649766667735	C27H30O15	[M + H]+	TVSBSLGTNMNUBC	InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3	Orientin 2''''-O-rhamnoside	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O	-1.20000005	21721997;44257931;73829968;137333854	COCONUT:(CNP0214162);HMDB:(37446);KNApSAcK:(6203);Natural Products:(UNPD105914 UNPD183178 UNPD18979);PubChem:(21721997 44257931 73829968 137333854);SuperNatural:(SN00328998 SN00270307 SN00372126);CHEBI:(142904);PubChem class - bio and metabolites;KEGG Mine	8609890362	595.16673	272.8682713923713	1652_sirius_1694	1694
-3957	1	1	2	2	0.28386615974976265	-68.13961163030199	0.9999999999999999	170.60781453725096	C13H16O4	[M - H2O + H]+	MVLZLHBOBVWBQS	InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3	bmse010090	CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC	2.20502782	362712;5387771	COCONUT:(CNP0330794);Natural Products:(UNPD95636);PubChem:(362712 5387771);CHEBI:(86550);PubMed;KEGG Mine	8592064610	219.10199	384.0770056152344	3131_sirius_3223	3223
-3958	1	1	3	3	0.2838159518367093	-76.33114461823484	0.9999999999999999	107.49147448765585	C13H16O5	[M - H2O + H]+	QIQFLZXAHGVMMF	InChI=1S/C13H16O5/c1-15-10-8-12(17-3)11(16-2)7-9(10)5-6-13(14)18-4/h5-8H,1-4H3	2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-, methyl ester	COC1=CC(=C(C=C1C=CC(=O)OC)OC)OC	2.0999999	11242191;68740423	COCONUT:(CNP0114032);Natural Products:(UNPD159535);PubChem:(11242191 68740423);SuperNatural:(SN00256215)	3178498	235.09663	635.625	7192_sirius_7617	7617
-3959	1	1	2	2	0.2838043642017752	-85.01510271997445	0.9999999999999999	123.43417132244745	C12H12O3	[M + H]+	HIHLSOAEMNBULL	InChI=1S/C12H12O3/c1-2-10(13)5-3-9-4-6-11-12(7-9)15-8-14-11/h3-7H,2,8H2,1H3	1-(1,3-benzodioxol-5-yl)pent-1-en-3-one	CCC(=O)C=CC1=CC2=C(C=C1)OCO2	2.57847834	66316;5462733;25021947	PubChem:(66316 5462733 25021947);PubChem class - safety and toxic	67108866	205.08612	552.1700000000001	5529_sirius_5796	5796
-3960	1	3	1	1	0.2837984756551568	-460.4017179257492	0.9999999999999999	95.29594267093036	C40H44N2O7	[M + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	665.32293	675.59	8011_sirius_8518	8518
-3961	1	1	1	1	0.2836852463983572	-345.61053186217816	0.9999999999999999	45.52590996802934	C23H33NO5	[M + H]+	ZQYJKIOOBBBACO	InChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)	2-[[(2E,4E)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid	CC(CCCCCCO)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	4.69999981	21777982;73837850;118729208	COCONUT:(CNP0141195);Natural Products:(UNPD190624);PubChem:(21777982 73837850 118729208);SuperNatural:(SN00375393);PubMed	3178562	404.24395	675.9156250000001	8037_sirius_8547	8547
-3962	1	1	1	1	0.283675809811217	-529.2467788057457	0.9999999999999999	34.00644375215303	C30H34N2O10	[M + H]+	QIBWZVCDTBAFLI	InChI=1S/C30H34N2O10/c1-14-7-16-8-17(40-3)9-21(41-30-28(38)27(37)25(35)22(13-33)42-30)24(16)26(36)23(14)20(34)12-32-11-19-15(10-31-2)5-4-6-18(19)29(32)39/h4-9,22,25,27-28,30-31,33,35-38H,10-13H2,1-3H3/p+1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)CN3CC4=C(C=CC=C4C3=O)C[NH2+]C)O)OC5C(C(C(C(O5)CO)O)O)O)OC	0.0	""	COCONUT:(CNP0046629 CNP0098009);SuperNatural:(SN00173183)	3145728	583.22974	501.2106480407715	4567_sirius_4747	4747
-3963	1	1	1	1	0.2835885780762409	-65.8153960821692	0.9999999999999999	139.16460046311553	C18H21NO3	[M + H]+	IODPUHWFWZSHCM	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2	Pyrrolidine, 1-[7-(1,3-benzodioxol-5-yl)-1-oxoheptadienyl]-	C1CCN(C1)C(=O)C=CC=CCCC2=CC3=C(C=C2)OCO3	3.29999995	11779500;10447462	COCONUT:(CNP0382824);Natural Products:(UNPD68876 UNPD86331);PubChem:(11779500 10447462);SuperNatural:(SN00345189 SN00143449);CHEBI:(70095);PubMed	3178594	300.15995	633.6260582061041	7138_sirius_7558	7558
-3964	1	1	1	1	0.2835200853146283	-293.9397233399147	0.9984924623115577	78.72259099611576	C37H53NO8	[M + H]+	YZBLFMPOMVTDJY	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3	Cydectin	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	4.30000019	64930;6436009;9571036;9604461;9832912;14235095;16760141;23558728;44134376;53314971;59649240;59870765;59871900;72728820;71312368;73952297;76959154;86287400;89303230;91225373;91506576;91404637;91885488;91982112;102241683;121605796;124518878;125183518;125183519;125418996;125418999;125419000;125419001;129606000;129606001;129606002;129606003;131705665;134129585;131954608;134814437;139024302;139024303;139025345;139031013;139032988;138107101;137701808;137946897	NORMAN:(NS00000170);COCONUT:(CNP0348074);PubChem class - food;PubChem:(64930 6436009 9571036 9604461 9832912 14235095 16760141 23558728 44134376 53314971 59649240 59870765 59871900 72728820 71312368 73952297 76959154 86287400 89303230 91225373 91506576 91404637 91885488 91982112 102241683 121605796 124518878 125183518 125183519 125418996 125418999 125419000 125419001 129606000 129606001 129606002 129606003 131705665 134129585 131954608 134814437 139024302 139024303 139025345 139031013 139032988 138107101 137701808 137946897);additional;MeSH:(6436009 9571036 9604461 9832912 16760141 71312368 72728820 86287400 91885488 131954608 137701808 139031013);PubChem class - safety and toxic;Training Set;PubMed;PubChem class - drug	237781062	640.38554	857.6637499999999	10661_sirius_11421	11421
-3965	1	1	1	1	0.2834654115658912	-241.12611542733404	0.9999999999999999	38.18459763872826	C22H29NO4	[M + H]+	SGVJIEYGXTVPAY	InChI=1S/C22H29NO4/c1-16(13-17-5-8-19(25-2)9-6-17)14-22(24)23-12-11-18-7-10-20(26-3)21(15-18)27-4/h5-10,15-16H,11-14H2,1-4H3,(H,23,24)	Oprea1_442117	CC(CC1=CC=C(C=C1)OC)CC(=O)NCCC2=CC(=C(C=C2)OC)OC	4.0999999	1795663;1795664;3694711	COCONUT:(CNP0162337);PubChem:(1795663 1795664 3694711);SuperNatural:(SN00061189 SN00061190);PubMed;ZINC bio:(ZINC02139908 ZINC02139909)	3153986	372.21748	702.8022607421875	8505_sirius_9066	9066
-3966	1	1	1	1	0.28345136761296963	-303.78706262507575	0.9999999999999999	73.03236497078333	C22H31NO4	[M + H]+	BMSQLJBLCBYBST	InChI=1S/C22H31NO4/c1-16(2)27-19-9-7-17(14-20(19)26-3)8-10-21(24)23-13-12-22(25)11-5-4-6-18(22)15-23/h7-10,14,16,18,25H,4-6,11-13,15H2,1-3H3	1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one	CC(C)OC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2)O)OC	3.5	4366651;7091268;6081439;11875684;71964071;124308831;124357507	COCONUT:(CNP0339284);PubChem:(4366651 7091268 6081439 11875684 71964071 124308831 124357507);SuperNatural:(SN00071560);ZINC bio:(ZINC04073378)	3153922	374.23285	703.7773664919055	8527_sirius_9094	9094
-3967	1	1	1	1	0.2832575321184145	-114.42850535315557	0.9999999999999999	113.71702496148117	C16H21NO	[M + H]+	APSXSFZATMGGAT	InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)	Isobutylphendienamide	CC(C)CNC(=O)C=CC=CCC1=CC=CC=C1	3.9000001	175814;5281870	COCONUT:(CNP0260748);Natural Products:(UNPD13715);PubChem:(175814 5281870);SuperNatural:(SN00354952);CHEBI:(5990);ZINC bio:(ZINC01532063);KEGG:(C10944);PubChem class - safety and toxic;PubMed	70295906	244.16981	633.05	7118_sirius_7531	7531
-3968	1	1	1	1	0.28318410069195304	-72.29490738374862	0.9999999999999999	107.07989894564547	C13H12O3	[M + H]+	ZLVPRNFYGCBLDS	InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3	Methyl 6-methoxy-2-naphthoate	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)OC	3.0	604020;58173625	COCONUT:(CNP0387940);PubChem:(604020 58173625);SuperNatural:(SN00122921);ZINC bio:(ZINC03844127)	3153922	217.08624	551.36375	5492_sirius_5750	5750
-3969	1	1	1	1	0.2831791613056918	-126.0719157488265	0.9999999999999999	37.936116748630255	C17H19NO3	[M + H]+	MSFSOKSJYMQMBP	InChI=1S/C17H19NO3/c1-20-15-9-8-13(12-16(15)21-2)10-11-18-17(19)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,19)	Oprea1_006759	COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2)OC	3.21134853	272506	MeSH:(272506);PubChem class - safety and toxic;PubChem:(272506);PubMed	67108934	286.14443	541.1331250000001	5299_sirius_5535	5535
-3970	1	1	1	1	0.2831263725306142	-76.75162413215234	0.9999999999999999	131.21085597558312	C18H21NO4	[M + H]+	FVEMXQCEJGGXJB	InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3	Nor Reticuline	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O	2.5	441066;441069;443766;137553772;138319201	COCONUT:(CNP0345839);PubChem:(441066 441069 443766 137553772 138319201);SuperNatural:(SN00213440);CHEBI:(28658 143273 46816 28611);ZINC bio:(ZINC00896218);PubChem class - bio and metabolites;MeSH:(441069 443766);KEGG:(C06520 C12329 C06516);PubMed;Biocyc:(CPD-7015 CPD-15799 CPD-19605)	19933542	316.15493	374.34000000000003	3041_sirius_3129	3129
-3971	1	1	1	1	0.28312125121062537	-75.85275404122255	0.9999999999999999	104.2916334267228	C11H12O4	[M + H]+	QAXPUWGAGVERSJ	InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)	2,3-Dimethoxycinnamic acid	COC1=CC=CC(=C1OC)C=CC(=O)O	1.78963172	1559385;1559386;99525;735842;4308282;5541835;11424337	NORMAN:(NS00047440);COCONUT:(CNP0110200);PubChem:(1559385 1559386 99525 735842 4308282 5541835 11424337);SuperNatural:(SN00117443);ZINC bio:(ZINC00153647);additional;PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87842818	209.0811	441.90727397628126	3776_sirius_3896	3896
-3972	1	1	1	1	0.28310794021145197	-202.57952900700207	0.9999999999999999	21.995505143077995	C16H21NO4	[M + Na]+	NJRONXOELMBCSE	InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3	Ethyl-N-CBZ-piperidine-3-carboxylate	CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2	2.29999995	17999271;16091193;40634406	PubChem:(17999271 16091193 40634406);PubChem class - safety and toxic	67108866	314.13679	477.859638671875	4240_sirius_4392	4392
-3973	1	1	2	2	0.28310359462012746	-77.3735321255034	0.9999999999999999	147.07833345252538	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18102	624.07125	6897_sirius_7292	7292
-3974	1	1	1	1	0.28308157853804705	-280.46927645559856	0.9999999999999999	117.36817004284016	C28H37NO4	[M - H2O + H]+	SHOLSAOUSMCLOR	InChI=1S/C28H37NO4/c1-25(31,18-7-5-4-6-8-18)20-16-26-11-12-28(20,32-3)24-27(26)13-14-29(2)21(26)15-17-9-10-19(30)23(33-24)22(17)27/h9-12,18,20-21,24,30-31H,4-8,13-16H2,1-3H3	6,14-Endoetheno-7-(2-cyclohexyl-2-hydroxy-2-ethyl)-tetrahydro-oripavine	CC(C1CCCCC1)(C2CC34C=CC2(C5C36CCN(C4CC7=C6C(=C(C=C7)O)O5)C)OC)O	4.19999981	204640;101291609	PubChem:(204640 101291609);PubChem class - safety and toxic	67108866	434.26955	771.6	9627_sirius_10296	10296
-3975	1	1	2	2	0.28307944159568904	-30.876735245457006	0.9999999999999999	169.80741749000734	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.42006	1037.2774640239481	13091_sirius_14129	14129
-3976	1	1	1	1	0.2829582527563018	-123.39306625824378	0.9999999999999999	194.92000921279606	C21H24O5	[M + H]+	CMTIOXAVRNUFAG	InChI=1S/C21H24O5/c1-6-9-21-12-18(25-5)15(22)11-19(21)26-20(13(21)2)14-7-8-16(23-3)17(10-14)24-4/h6-8,10-13,20H,1,9H2,2-5H3	(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC(=C(C=C3)OC)OC	3.9000001	21722985;24812682	COCONUT:(CNP0162645);Natural Products:(UNPD79575 UNPD176425 UNPD170127);PubChem:(21722985 24812682);SuperNatural:(SN00353730 SN00288574)	3178498	357.17009	554.21609375	5551_sirius_5819	5819
-3977	1	1	1	1	0.28294868525462963	-32.294055225810155	0.9999999999999999	90.70221718533178	C19H23NO3	[M + H]+	DLDZDBDYUZLISX	InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3	12-O-methyl-N''-methylcoclaurine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC	3.4000001	177088;3014795;21149356;131858197	COCONUT:(CNP0220881);Natural Products:(UNPD107490 UNPD114406);PubChem:(177088 3014795 21149356 131858197);SuperNatural:(SN00364048 SN00382684);PubMed;KEGG Mine	8593113154	314.17588	289.32188850788685	1874_sirius_1923	1923
-3978	1	1	1	1	0.2829108657659792	-220.63303753333824	0.9999999999999999	59.37032709348689	C15H19NO5	[M - H2O + H]+	AHJYJENDMNBMKK	InChI=1S/C15H19NO5/c1-10(17)16-13(14(19)7-8-15(20)21-2)9-11-3-5-12(18)6-4-11/h3-6,13,18H,7-9H2,1-2H3,(H,16,17)	null	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)CCC(=O)OC	0.699999988	66552745	COCONUT:(CNP0308881);PubChem:(66552745);PubMed	2097218	276.1236	325.5846484375	2420_sirius_2490	2490
-3979	1	1	1	1	0.28290394266798136	-182.67402594645574	0.9999999999999999	67.76654590698263	C11H11N3O2	[M + H]+	JKKFHUWBPMPMEM	InChI=1S/C11H11N3O2/c15-10-5-4-9(14-10)11(16)13-7-8-3-1-2-6-12-8/h1-4,6H,5,7H2,(H,13,16)(H,14,15)	2-oxo-N-(pyridin-2-ylmethyl)-1,3-dihydropyrrole-5-carboxamide	C1C=C(NC1=O)C(=O)NCC2=CC=CC=N2	-0.400000006	130150	MeSH:(130150);PubChem:(130150);PubMed	70	218.09284	193.8748786212371	781_sirius_801	801
-3980	1	1	1	1	0.2829033223965297	-41.63184888425743	0.9999999999999999	54.213646919457	C25H40O12	[M + H]+	WFPIBPNFVGJKFH	InChI=1S/C25H40O12/c1-11-7-13(28)8-25(3,4)14(11)6-5-12(2)34-24-22(20(32)18(30)16(10-27)36-24)37-23-21(33)19(31)17(29)15(9-26)35-23/h5-7,12,14-24,26-27,29-33H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C	-1.13218796	""	COCONUT:(CNP0129287);Natural Products:(UNPD228879 UNPD209908)	2129920	533.26002	347.56625	2721_sirius_2801	2801
-3981	1	1	1	1	0.28289248273897516	-69.616894060894	0.9999999999999999	74.40779318006946	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18088	696.349375	8386_sirius_8941	8941
-3982	1	1	1	1	0.282831829276905	-156.67405447042472	0.9999999999999999	92.74055712541058	C19H17NO5	[M + H]+	ITNPIQKWSDYARV	InChI=1S/C19H17NO5/c1-22-16-10-7-8-20-15-12(10)13(18(24-3)19(16)25-4)9-5-6-11(21)17(23-2)14(9)15/h5-8,21H,1-4H3	null	COC1=C(C(=C2C3=C(C(=C(C=C3)O)OC)C4=NC=CC1=C24)OC)OC	3.01626158	""	COCONUT:(CNP0165611);KNApSAcK:(25961);Natural Products:(UNPD167644);SuperNatural:(SN00293205)	3178512	340.11837	610.96125	6637_sirius_7007	7007
-3983	1	1	1	1	0.28280979963267533	-406.8729248488594	0.7085427135678393	19.920589976739763	C28H31N5O7	[M + H]+	VQMOEWBSZILUIE	InChI=1S/C28H31N5O7/c29-23(34)11-10-21(26(37)32-14-12-18(13-15-32)27(38)39)30-24(35)22(16-17-6-2-1-3-7-17)33-25(36)19-8-4-5-9-20(19)31-28(33)40/h1-9,18,21-22H,10-16H2,(H2,29,34)(H,30,35)(H,31,40)(H,38,39)	1-[5-amino-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]piperidine-4-carboxylic acid	C1CN(CCC1C(=O)O)C(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4NC3=O	0.800000012	4838118;16403807	COCONUT:(CNP0281612);PubChem:(4838118 16403807);ZINC bio:(ZINC70699423)	2105346	550.23049	505.29875000000004	4611_sirius_4798	4798
-3984	1	1	1	1	0.2827668891026162	-6.260001124906227	0.9999999999999999	37.25944253093388	C27H30O14	[M + Na]+	LYGPBZVKGHHTIE	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3	Ambap32426-34-9	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	-0.899999976	5874704;5282151;20055288;25068592;24211988;44257669;45923826;49802542;46878536;53486256;86289610;86289611;98072941;98072942;98072945;98072947;99865620;125121083;125121084;129661210;129724121;131706646	SuperNatural:(SN00330127 SN00036289 SN00276573 SN00232769 SN00398566);ZINC bio:(ZINC04654801);additional;MeSH:(5282151 5874704 20055288 53486256 129661210 129724121);Plantcyc:(VITEXIN-2-O-B-L-RHAMNOSIDE);PubMed;NORMAN:(NS00035746);COCONUT:(CNP0110327);KNApSAcK:(6217);Natural Products:(UNPD116541 UNPD118381 UNPD65295 UNPD66859 UNPD193724);PubChem:(5874704 5282151 20055288 25068592 24211988 44257669 45923826 49802542 46878536 53486256 86289610 86289611 98072941 98072942 98072945 98072947 99865620 125121083 125121084 129661210 129724121 131706646);CHEBI:(82682 32298 78636 60013);PubChem class - bio and metabolites;KEGG:(C12628);Training Set;Biocyc:(VITEXIN-2-O-B-L-RHAMNOSIDE)	20900214	601.15316	291.64714421123267	1911_sirius_1960	1960
-3985	1	1	1	1	0.2827504762048928	-297.05572844319823	0.9984924623115576	17.37988133035657	C32H38N2O8	[M + Na]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	601.25278	493.52685546875	4447_sirius_4614	4614
-3986	1	1	1	1	0.2827356870251475	-93.57356239854009	0.9999999999999999	149.6795518995389	C22H36O11	[M + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	477.23378	395.95625	3287_sirius_3389	3389
-3987	1	1	1	1	0.28268721401726465	-213.16956827133401	0.9999999999999999	74.1205095988778	C11H17NO3	[M + H3N + H]+	AHIJETIIUZMHHT	InChI=1S/C11H17NO3/c1-11(4-5-11)10(15)12-6-2-8(3-7-12)9(13)14/h8H,2-7H2,1H3,(H,13,14)	1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxylic acid	CC1(CC1)C(=O)N2CCC(CC2)C(=O)O	0.600000024	59438168	PubChem:(59438168);PubChem class - safety and toxic	67108866	229.15502	75.37683346279707	450_sirius_460	460
-3988	1	1	1	1	0.28268658313534717	-79.69466655471838	0.9999999999999999	96.3346547909589	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26026	358.57718750000004	2855_sirius_2939	2939
-3989	1	1	1	1	0.2826825832162625	-172.44471308802895	0.9999999999999999	72.144760666541	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27964	778.3040625	9727_sirius_10410	10410
-3990	1	3	1	1	0.28251835654835866	-135.404130780624	0.9984924623115577	48.86967513361692	C16H17NO3	[M + H]+	NICURWGAEFHESQ	InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)	(-)-tembamide	COC1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)O	2.0	177583;6482976;10084553	COCONUT:(CNP0220698);HMDB:(30639);Natural Products:(UNPD41548 UNPD86319);PubChem:(177583 6482976 10084553);SuperNatural:(SN00272608 SN00300837);ZINC bio:(ZINC01704714 ZINC06018386);PubChem class - bio and metabolites;PubMed	19963978	272.12884	343.49749999999995	2667_sirius_2746	2746
-3991	1	1	1	1	0.2824808638069389	-22.634028437914896	0.9999999999999999	55.19557051961698	C16H20O9	[M + H3N + H]+	IEMIRSXOYFWPFD	InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)	(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.404225945	9820054;11588491;13916048;13916049;24992652;51522668;67157226;73021256;91134292;101354883	COCONUT:(CNP0327207);KNApSAcK:(11171);Natural Products:(UNPD230585 UNPD134989 UNPD229057 UNPD65097 UNPD111918 UNPD210074);PubChem:(9820054 11588491 13916048 13916049 24992652 51522668 67157226 73021256 91134292 101354883);SuperNatural:(SN00306188 SN00294884 SN00313144);CHEBI:(141767 139435 139402);ZINC bio:(ZINC13507279);PubMed;KEGG Mine	8593121394	374.14499	245.54398986816403	1273_sirius_1307	1307
-3992	1	1	1	1	0.2824630702295461	-204.20139731266622	0.9999999999999999	75.86312330594829	C27H38O12	[M + H]+	VJEKZSJRAPJYOR	InChI=1S/C27H38O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-25-24(38-19(6)31)23(37-18(5)30)22(36-17(4)29)21(39-25)13-34-16(3)28/h9-11,15,21-25,33H,12-13H2,1-8H3	null	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)(C)C	0.699999988	13857521;13857522;101142745	COCONUT:(CNP0144101);Natural Products:(UNPD187427);PubChem:(13857521 13857522 101142745);SuperNatural:(SN00357451)	3178498	555.24461	436.25125	3674_sirius_3792	3792
-3993	1	1	1	1	0.28242332531745484	-74.95100974583502	0.9999999999999999	52.112199471656616	C17H13NO3	[M + H]+	ZCNPYYVKVXSLQF	InChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)	Oprea1_106318	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O	3.29999995	676325;5151031	COCONUT:(CNP0069858);PubChem:(676325 5151031);SuperNatural:(SN00116842);ZINC bio:(ZINC00039344);Training Set;PubMed	3170370	280.09721	586.3733220807514	6144_sirius_6476	6476
-3994	1	1	1	1	0.2823553356585856	-372.9669114168994	0.9999999999999999	44.24488733368938	C17H21NO6	[M + Na]+	YGKGQIJMMJYNSM	InChI=1S/C17H21NO6/c1-4-18(13-8-7-12-11-23-24-15(12)9-13)10-14(16(19)21-5-2)17(20)22-6-3/h7-10H,4-6,11H2,1-3H3	diethyl 2-[[3H-1,2-benzodioxol-6-yl(ethyl)amino]methylidene]propanedioate	CCN(C=C(C(=O)OCC)C(=O)OCC)C1=CC2=C(COO2)C=C1	2.79999995	21119770	PubChem:(21119770);NORMAN:(NS00060246)	262146	358.12631	427.99921874999995	3598_sirius_3714	3714
-3995	1	2	1	1	0.28235322832410964	-17.4091420379495	0.9999999999999999	64.01960787667768	C21H36O10	[M + H3N + H]+	AWDKYYYAAQQLEF	InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)C	-0.200000003	15624181;15624182;18688995;70284600;70388521	COCONUT:(CNP0181680);HMDB:(29348);Natural Products:(UNPD196441 UNPD120277);PubChem:(15624181 15624182 18688995 70284600 70388521);SuperNatural:(SN00368644 SN00030375);ZINC bio:(ZINC31169930);additional;PubChem class - bio and metabolites;Training Set	20504586	466.26547	413.55163812008686	3476_sirius_3591	3591
-3996	1	1	1	1	0.2823347433737071	-152.28750594911682	0.9999999999999999	28.354792547525335	C17H25NO	[M + Na]+	SXITXMRODXGDBI	InChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h2,9-11,13-14H,1,3-8,12,15H2,(H,18,19)	Undecylenanilide	C=CCCCCCCCCC(=O)NC1=CC=CC=C1	5.19350243	207164	PubChem:(207164);PubChem class - safety and toxic	67108866	282.18348	786.635	9825_sirius_10519	10519
-3997	1	1	1	1	0.28233127829933846	-2.5312507983937955	0.9999999999999999	16.32305323217281	C42H82NO8P	[M + Na]+	WTJKGGKOPKCXLL	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1	Brain PC	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	13.6999998	65167;65168;168614;168615;6070971;5282288;5283485;5313178;5313179;5313180;6436017;5497103;6506401;10908846;49867521;46891719;46891720;54448670;54448671;71751451;71751452;71751453;71751454;71309785;71309786;76974817;76974818;87330097;87330098;90904813;100970416;117064596;117064597;133686966;136212622;136212623	HMDB:(7972);ZINC bio:(ZINC32792153);additional;MeSH:(65167 5497103 6070971 6436017 6506401 10908846);Plantcyc:(CPD-8157);PubMed;Lipid:(PC 34:1);COCONUT:(CNP0347968);KNApSAcK:(32109);PubChem:(65167 65168 168614 168615 6070971 5282288 5283485 5313178 5313179 5313180 6436017 5497103 6506401 10908846 49867521 46891719 46891720 54448670 54448671 71751451 71751452 71751453 71751454 71309785 71309786 76974817 76974818 87330097 87330098 90904813 100970416 117064596 117064597 133686966 136212622 136212623);CHEBI:(73001);PubChem class - bio and metabolites;KEGG:(C13875);YMDB:(1183);Training Set;PubChem class - drug;Biocyc:(CPD-8157)	4348143998	782.56818	967.075	12273_sirius_13189	13189
-3998	1	1	1	1	0.2823068453786497	-288.91142826333254	0.9999999999999999	61.95350680030675	C17H24N2O4	[M + H]+	YWGLVYWQFMNBFF	InChI=1S/C17H24N2O4/c1-11(2)9-14(18-12(3)20)16(21)19-15(17(22)23)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)	ACMC-20mykx	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C	1.94315314	445826;15736036;71342724	PubChem:(445826 15736036 71342724);PubMed;PubChem class - bio and metabolites	16777282	321.18137	193.2271875	775_sirius_795	795
-3999	1	1	3	3	0.282274055299676	-119.36169179797912	0.9999999999999999	183.1016884484203	C14H16O4	[M + H]+	QPLOCASDJXLMMD	InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3	null	CC=CC=CC(=O)C1=C(C=C(C(=C1)CO)OC)O	2.4000001	139585248	PubChem:(139585248);COCONUT:(CNP0364122)	2097154	249.11249	282.37140625	1767_sirius_1813	1813
-4000	1	1	1	1	0.2822457145126973	-218.40689212819498	0.9999999999999999	80.23746250637711	C24H43NO4	[M - H4O2 + H]+	SVIXFVXVFZFGKC	InChI=1S/C24H43NO4/c1-3-4-7-11-21(26)16-14-20-15-17-23(27)22(20)12-8-5-6-9-13-24(28)25-18-10-19-29-2/h14,16,20-22,26H,3-13,15,17-19H2,1-2H3,(H,25,28)	15-hydroxy-N-(3-methoxypropyl)-9-oxoprost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCCOC)O	4.0999999	3381523;11873552;71964316	COCONUT:(CNP0258883);PubChem:(3381523 11873552 71964316);SuperNatural:(SN00068458);ZINC bio:(ZINC04028159)	3153922	374.30554	928.2628125000001	11699_sirius_12552	12552
-4001	1	1	2	2	0.2821404594243849	-51.22542757258231	0.9999999999999999	123.18198101060982	C25H40O13	[M - H2O + H]+	IVORNVLYHQXABJ	InChI=1S/C25H40O13/c1-11-7-13(28)8-24(3,4)25(11,34)6-5-12(2)35-23-21(19(32)17(30)15(10-27)37-23)38-22-20(33)18(31)16(29)14(9-26)36-22/h5-7,12,14-23,26-27,29-34H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C	-2.5999999	125416266;125416267;125416268;125416269;129008966	COCONUT:(CNP0086906);Training Set;PubChem:(125416266 125416267 125416268 125416269 129008966)	2113538	531.24417	305.1414111328125	2147_sirius_2204	2204
-4002	1	1	1	1	0.2819940171640265	-156.95672487009028	0.9999999999999999	108.27900268696442	C20H30O11	[M + H3N + H]+	OIUSMKPAIWDWBX	InChI=1S/C20H30O11/c1-9-4-2-3-5-10(9)7-28-19-18(27)16(25)14(23)12(31-19)8-29-20-17(26)15(24)13(22)11(6-21)30-20/h2-5,11-27H,6-8H2,1H3	null	CC1=CC=CC=C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.69630551	""	COCONUT:(CNP0218597)	2097152	464.21325	406.88187500000004	3401_sirius_3514	3514
-4003	1	1	1	1	0.2819512899330285	-230.39788328252806	0.9999999999999999	76.15586788788116	C19H23NO5	[M + H]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	346.16562	431.79078125	3630_sirius_3747	3747
-4004	1	1	1	1	0.2819044294775556	-67.479794686064	0.9999999999999999	150.39697716592298	C40H54O4	[M + H]+	CSIFRWRBOOQRBP	InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.0	24886454	COCONUT:(CNP0219618);Natural Products:(UNPD11512);PubChem:(24886454);SuperNatural:(SN00320580);KEGG Mine	8593113090	599.41032	768.2845958656073	9596_sirius_10265	10265
-4005	1	1	1	1	0.2818189144719159	-58.039050283685334	0.9999999999999999	145.3861776818164	C14H20O7	[M + H]+	OVFYFAUQNYAGFX	InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3	(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol	CC1=C(C=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	0.11001648	5321130;22524485	COCONUT:(CNP0141428);Natural Products:(UNPD190316);PubChem:(5321130 22524485);SuperNatural:(SN00162274 SN00386204)	3178498	301.12862	195.9684375	811_sirius_831	831
-4006	1	4	1	4	0.2817610045577307	-266.06957618889925	0.030653266331658293	45.511151561498124	C24H25N3O4	[M + K]+	ZFNSQRZSVCOOPB	InChI=1S/C24H25N3O4/c1-14-23-18(17-7-5-6-8-19(17)27-23)12-16(26-14)13-25-22(28)11-15-9-20(29-2)24(31-4)21(10-15)30-3/h5-10,12,27H,11,13H2,1-4H3,(H,25,28)	9H-Pyrido(3,4-b)indole, 1-methyl-3-(3,4,5-trimethoxyphenylacetamido)methyl-	CC1=NC(=CC2=C1NC3=CC=CC=C32)CNC(=O)CC4=CC(=C(C(=C4)OC)OC)OC	3.4000001	5745836	PubChem:(5745836);PubChem class - safety and toxic	67108866	458.14848	277.60875	1692_sirius_1734	1734
-4007	1	1	1	1	0.2817536543223973	-422.54669747223306	0.9999999999999999	43.75703479966851	C33H40N2O10	[M + Na]+	VRKGMHQUKPFVFT	InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	null	COC1C(CC2C[N+]3(CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.5	12442717;12442718;101277313	COCONUT:(CNP0324523);Natural Products:(UNPD121467 UNPD27929);PubChem:(12442717 12442718 101277313)	2129922	647.25839	649.7034375	7476_sirius_7928	7928
-4008	1	1	1	1	0.2817399352598183	-289.06942972558596	0.9999999999999999	56.916614029629024	C24H33NO4	[M + H]+	MJIZQYVFPYKAFL	InChI=1S/C24H33NO4/c1-5-25(19(2)18-20-8-12-22(27-3)13-9-20)16-6-7-17-29-24(26)21-10-14-23(28-4)15-11-21/h8-15,19H,5-7,16-18H2,1-4H3	4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 4-methoxybenzoate	CCN(CCCCOC(=O)C1=CC=C(C=C1)OC)C(C)CC2=CC=C(C=C2)OC	5.19999981	3051146	PubChem:(3051146);PubChem class - safety and toxic	67108866	400.24882	783.1971191406251	9786_sirius_10476	10476
-4009	1	1	1	1	0.2816492122267265	-52.59134088579643	0.9999999999999999	104.32868718224213	C14H18O8	[M + H3N + H]+	XEYDWXMYBFXGFT	InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)	null	C1=CC=C(C(=C1)CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.724923313	10979933;57304093;70255720;76503563;90736899;91114083	COCONUT:(CNP0055532 CNP0181095);HMDB:(38333);KNApSAcK:(31817);Natural Products:(UNPD179866 UNPD49253 UNPD178569);PubChem:(10979933 57304093 70255720 76503563 90736899 91114083);SuperNatural:(SN00327104 SN00318006 SN00350783);PubChem class - bio and metabolites;PubMed	19955802	332.13468	170.22368140594966	657_sirius_674	674
-4010	1	1	1	1	0.2815146364356583	-261.9824458771436	0.0	24.687735586738206	C29H31NO6	[M + H]+	HUDIGMKBWRISNE	InChI=1S/C29H31NO6/c1-30(27(31)18-36-21-9-7-6-8-10-21)14-13-20-16-26(34-4)29(35-5)28-22(20)12-11-19-15-24(32-2)25(33-3)17-23(19)28/h6-12,15-17H,13-14,18H2,1-5H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)COC4=CC=CC=C4	5.80000019	121541820	PubChem:(121541820);COCONUT:(CNP0249680)	2097154	490.22314	446.61453125	3854_sirius_3979	3979
-4011	1	1	3	3	0.2814844561983919	-71.51990549986883	0.9999999999999999	170.31673975226357	C13H16O5	[M - H2O + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	235.09677	704.380419921875	8562_sirius_9132	9132
-4012	1	1	1	1	0.2814215683396951	-150.24538353993552	0.9999999999999999	140.56514380951282	C16H23NO	[M + H]+	QOXZXLACXKHLIF	InChI=1S/C16H23NO/c1-2-6-15(7-3-1)16(8-4-5-9-16)14-17-10-12-18-13-11-17/h1-3,6-7H,4-5,8-14H2	4-[(1-phenylcyclopentyl)methyl]morpholine	C1CCC(C1)(CN2CCOCC2)C3=CC=CC=C3	3.20000005	3063890	PubChem:(3063890);PubChem class - safety and toxic	67108866	246.18542	739.4575256787407	9223_sirius_9857	9857
-4013	1	1	1	1	0.2814070226027623	-3.755942057131224	0.9999999999999999	35.08277757233029	C42H80NO8P	[M + H]+	IRYMXEVDAKMFIF	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	13.0	52922228;52922229;134739192;134739193;138180278;138180279	COCONUT:(CNP0084286);HMDB:(7880);PubChem:(52922228 52922229 134739192 134739193 138180278 138180279);CHEBI:(89518);PubChem class - bio and metabolites;YMDB:(1816);Lipid:(PC 34:2)	4313907242	758.5696	953.9499999584048	12112_sirius_13013	13013
-4014	1	1	1	1	0.28134198351179535	-372.16498463231056	0.9999999999999999	81.59709251246868	C26H33NO3	[M + H]+	MZNYKIXDEPFZJF	InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)	Rel-Endiandramide B	CC(C)CNC(=O)C1C2CC3C(C4C1C=CC2C34)CCCC5=CC6=C(C=C5)OCO6	5.5999999	54669854;56658431	COCONUT:(CNP0099466);PubChem:(54669854 56658431);PubMed;CHEBI:(69318)	2097250	408.25418	834.8001293945313	10364_sirius_11103	11103
-4015	1	1	1	1	0.28132686243890964	-134.32256714338936	0.9999999999999999	50.87857241232038	C20H23NO3	[M + H]+	MWWLAORAEDHKQN	InChI=1S/C20H23NO3/c1-21(2)8-7-13-10-17(23-3)20(24-4)19-15-11-14(22)6-5-12(15)9-16(21)18(13)19/h5-6,10-11,16H,7-9H2,1-4H3/p+1	1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-10-ol	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)OC)OC)C	3.0999999	21769903	COCONUT:(CNP0057241);Natural Products:(UNPD39748);PubChem:(21769903);SuperNatural:(SN00302924)	3178498	326.17608	375.5277392578125	3059_sirius_3147	3147
-4016	1	1	2	2	0.2813181031692094	-214.16612153058483	0.9999999999999999	59.27560834871437	C16H23NO5	[M - H2O + H]+	WUXXCUSQOZXEIE	InChI=1S/C16H23NO5/c1-11(18)16(2,3)22-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19)	Maybridge1_001542	CC(=O)C(C)(C)OC(=O)NCCC1=CC(=C(C=C1)OC)OC	2.20000005	2799237	NORMAN:(NS00016107);PubChem:(2799237);PubMed	262210	292.15487	382.96875	3125_sirius_3216	3216
-4017	1	1	1	1	0.28128641979767727	-168.47717322336564	0.9999999999999999	214.19362255881882	C23H28O6	[M + H]+	ZOPMRKPKXCYODT	InChI=1S/C23H28O6/c1-12-13(2)22(15-9-17(25-4)18(26-5)10-16(15)24-3)21(12)14-7-19(27-6)23-20(8-14)28-11-29-23/h7-10,12-13,21-22H,11H2,1-6H3	6-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-1,3-benzodioxole	CC1C(C(C1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C=C4OC)OC)OC)C	4.80000019	5319902;102013936;102013937	COCONUT:(CNP0145777);KNApSAcK:(37518);Natural Products:(UNPD26864);PubChem:(5319902 102013936 102013937);SuperNatural:(SN00158845)	3178514	401.19625	676.1096159124374	8008_sirius_8514	8514
-4018	1	1	1	1	0.28128541417426745	-161.75940048967655	0.9999999999999999	104.30097769306701	C20H18O4	[M + H]+	FVOBJRAIAZNIPF	InChI=1S/C20H18O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11H,5,9-10H2,1-2H3	null	CC1CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3	4.79114056	""	COCONUT:(CNP0230625);Natural Products:(UNPD106939);SuperNatural:(SN00315184)	3178496	323.12842	500.2278273885894	4565_sirius_4745	4745
-4019	1	1	1	1	0.2811263724993158	-93.28731757767675	0.9999999999999999	99.18127548112864	C12H10O5	[M + H]+	ZEKAXIFHLIITGV	InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)	Oprea1_229870	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)O	1.49878478	342221;4739615	COCONUT:(CNP0057147 CNP0294163);PubChem:(342221 4739615);SuperNatural:(SN00042846);CHEBI:(51666);ZINC bio:(ZINC00056577);additional;PubChem class - bio and metabolites;Training Set;PubMed	20471906	235.06021	576.4508398437499	5953_sirius_6261	6261
-4020	1	1	1	1	0.2810190403163939	-3.7567206130102755	0.9999999999999999	24.746995145419103	C42H80NO8P	[M + H]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	758.56966	899.6178503417968	11212_sirius_12005	12005
-4021	1	2	1	2	0.280793865398694	-219.0766979107983	0.8939698492462314	32.435559089768326	C23H27NO3	[M + Na]+	NCYHUVAPYMVPKC	InChI=1S/C23H27NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3	Ethyl 1-(3-oxo-3-phenylpropyl)-4-phenylpiperidine-4-carboxylate	CCOC(=O)C1(CCN(CC1)CCC(=O)C2=CC=CC=C2)C3=CC=CC=C3	4.30010033	43481	PubChem:(43481);NORMAN:(NS00031304)	262146	388.18906	779.510390625	9738_sirius_10422	10422
-4022	1	1	1	1	0.2807867232821284	-522.4592434805179	0.9999999999999999	112.6809079028754	C29H39NO3	[M + H]+	QUZNSWBEDCHESP	InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)	null	CCCC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	6.0999999	49794660;71580078;75295583;102169033;102193441;102257461;122396877;126456011;132559494;132837454;133562689;137699630	COCONUT:(CNP0117228);MeSH:(75295583 102257461 122396877 126456011 132559494 133562689 137699630);Natural Products:(UNPD228828);PubChem:(49794660 71580078 75295583 102169033 102193441 102257461 122396877 126456011 132559494 132837454 133562689 137699630);PubMed	2129990	450.30082	948.4493603515625	11992_sirius_12881	12881
-4023	1	1	4	4	0.28076595909479984	-103.57066038316317	0.9999999999999999	79.55720103559322	C23H28O6	[M + H3N + H]+	PYVVKTYHVHGNMI	InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3	Ligraminol C	CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC	4.69999981	56599265;76372599;124651930	COCONUT:(CNP0167247);Natural Products:(UNPD202765 UNPD203977 UNPD212075);PubChem:(56599265 76372599 124651930);PubMed;CHEBI:(69665)	2130018	418.22323	574.3115234375	5867_sirius_6164	6164
-4024	1	1	1	1	0.28075601018761664	-273.48062921195435	0.9999999999999999	93.41878867541521	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31607	979.4413878238202	12458_sirius_13402	13402
-4025	1	1	1	1	0.2807430379081223	-40.45068107663894	0.9999999999999999	42.49560193352964	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37926	924.6318035888671	11604_sirius_12451	12451
-4026	1	1	1	1	0.28074084277659755	-165.0577082661543	0.9999999999999999	61.56358270422621	C36H46O11	[M + H]+	JNBSJMPPKYBATA	InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3	null	CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C	3.4000001	10556255;101938464;102402603	COCONUT:(CNP0308273);Natural Products:(UNPD65804);PubChem:(10556255 101938464 102402603);SuperNatural:(SN00352039)	3178498	655.31306	826.0799136972428	10261_sirius_10994	10994
-4027	1	1	1	1	0.2806245097472744	-316.4155067016848	0.9999999999999999	73.54748468048312	C16H21NO9	[M + H]+	XEHCAZPHAIWMDW	InChI=1S/C16H21NO9/c18-7-10-11(19)12(20)13(21)15(25-10)26-16(24)17-9(14(22)23)6-8-4-2-1-3-5-8/h1-5,9-13,15,18-21H,6-7H2,(H,17,24)(H,22,23)	null	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.600000024	121478322;125416200;125416210;129008863	PubChem:(121478322 125416200 125416210 129008863);COCONUT:(CNP0087096)	2097154	372.1296	61.350625	162_sirius_170	170
-4028	1	1	1	1	0.280564656228005	-302.9444343549332	0.9984924623115576	59.51092170485701	C29H31NO9	[M + H]+	KVANPJNLASAFQY	InChI=1S/C29H31NO9/c1-16-9-7-8-10-19(16)39-28(33)17-11-12-20-24(38-15-37-20)22(17)23-18(27(32)30-29(2,3)14-31)13-21(34-4)25(35-5)26(23)36-6/h7-13,31H,14-15H2,1-6H3,(H,30,32)	(2-methylphenyl) 4-[6-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,3,4-trimethoxyphenyl]-1,3-benzodioxole-5-carboxylate	CC1=CC=CC=C1OC(=O)C2=C(C3=C(C=C2)OCO3)C4=C(C(=C(C=C4C(=O)NC(C)(C)CO)OC)OC)OC	4.30000019	3074363	PubChem:(3074363);PubChem class - safety and toxic	67108866	538.20741	560.03453125	5646_sirius_5923	5923
-4029	1	1	1	1	0.2805533947041486	-127.08332654205701	0.9994974874371858	58.68858464981816	C19H28O10	[M + Na]+	DWYFWLYCTOAXKY	InChI=1S/C19H28O10/c20-8-11-13(21)16(24)19(28-11)27-9-12-14(22)15(23)17(25)18(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	null	C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O	-1.60000002	14682811	COCONUT:(CNP0242858);Natural Products:(UNPD137256);PubChem:(14682811);SuperNatural:(SN00273877)	3178498	439.15829	320.594375	2346_sirius_2415	2415
-4030	1	1	1	1	0.2804483432545745	-175.9669388436287	0.9999999999999999	47.230828313707605	C15H17NO2	[M + H]+	DLGWUDJVBCRQAR	InChI=1S/C15H17NO2/c1-2-18-14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)17/h3-10,16-17H,2,11H2,1H3	2-[(4-ethoxyanilino)methyl]phenol	CCOC1=CC=C(C=C1)NCC2=CC=CC=C2O	3.4000001	853654	PubChem:(853654);PubChem class - safety and toxic	67108866	244.13368	639.3831250000001	7263_sirius_7698	7698
-4031	1	1	1	1	0.2804312908297932	-69.82324319177326	0.9999999999999999	122.63931066656043	C22H28O6	[M + H]+	INGQOQQCQKLKSZ	InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC	4.80000019	101173826	COCONUT:(CNP0168813);Natural Products:(UNPD90642 UNPD169504);PubChem:(101173826);SuperNatural:(SN00254253)	3178498	389.19629	675.2637500000001	8007_sirius_8512	8512
-4032	1	1	1	1	0.2803895114569254	-221.138157227761	0.9999999999999999	27.610270337732956	C17H23NO5	[M + Na]+	OTBKATNIYSZVJP	InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3	1-[3-(3,4,5-Trimethoxyphenyl)propionyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCCC2=O	1.70000005	53440296	COCONUT:(CNP0386980);PubChem:(53440296);SuperNatural:(SN00143557);PubMed	3145794	344.14742	533.4409375	5144_sirius_5368	5368
-4033	1	1	1	1	0.2803781298722164	-370.3607877587152	0.9999999999999999	34.39762526093239	C28H30N2O6	[M + Na]+	UGGHNAIJUKARMZ	InChI=1S/C28H30N2O6/c1-33-25-11-20-7-9-29(14-22(20)12-26(25)34-2)16-23-13-24(31)27(17-35-23)36-18-28(32)30-10-8-19-5-3-4-6-21(19)15-30/h3-6,11-13,17H,7-10,14-16,18H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)CC3=CC(=O)C(=CO3)OCC(=O)N4CCC5=CC=CC=C5C4)OC	2.70000005	75491927	PubChem:(75491927);COCONUT:(CNP0403864)	2097154	513.20011	603.8287499999999	6467_sirius_6823	6823
-4034	1	3	1	6	0.28032328926626193	-192.00549630874514	0.02864321608040201	30.050142887014637	C11H22N4O7P2	[M + K]+	JGTGKYKDWLMKIB	InChI=1S/C11H22N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h7-8,13H,3-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)	4-[(4-amino-2-methylpyrimidin-5-yl)methylamino]pentyl phosphono hydrogen phosphate	CC1=NC=C(C(=N1)N)CNC(C)CCCOP(=O)(O)OP(=O)(O)O	-3.79999995	447248	PubChem:(447248);PubChem class - bio and metabolites	16777218	423.06123	493.76875000000007	4461_sirius_4630	4630
-4035	1	1	1	1	0.2802994395874435	-185.78030076935602	0.9999999999999999	77.56554445131796	C15H19NO4	[M + Na]+	QERYIRKWVQKWFT	InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3	Oprea1_699520	COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2	1.70000005	689832	COCONUT:(CNP0009768);Training Set;PubChem:(689832)	2113538	300.1212	497.5410900878906	4530_sirius_4707	4707
-4036	1	1	3	3	0.28022934401512933	-74.7291213434137	0.9999999999999999	177.25669129262698	C14H20O7	[M - H4O2 + H]+	OVFYFAUQNYAGFX	InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3	(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol	CC1=C(C=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	0.11001648	5321130;22524485	COCONUT:(CNP0141428);Natural Products:(UNPD190316);PubChem:(5321130 22524485);SuperNatural:(SN00162274 SN00386204)	3178498	265.10713	195.88578125	825_sirius_845	845
-4037	1	1	1	1	0.2801783479321676	-66.56857058211551	0.9999999999999999	52.567303435795495	C23H30O7	[M + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	419.20712	653.0575	7528_sirius_7982	7982
-4038	1	1	1	1	0.280142920210404	-180.43986861407038	0.9999999999999999	123.95219171164707	C16H27NO3	[M + H]+	AYCZOUBALGLLFN	InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)9-7-5-4-6-8-15(19)11-10-14(3)18/h4-5,7,9-11,13-15,18-19H,6,8,12H2,1-3H3,(H,17,20)	null	CC(C)CNC(=O)C=CC=CCCC(C=CC(C)O)O	2.55320525	""	COCONUT:(CNP0366513)	2097152	282.20699	599.7366015625	6381_sirius_6726	6726
-4039	1	5	1	8	0.2800747957361694	-108.35087637865267	0.2050251256281407	28.43556204781913	C21H36O6	[M + Na]+	LBGADTVQTAECKI	InChI=1S/C21H36O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h12-16,22-27H,4-11H2,1-3H3	5.alpha.,14.beta.,17.alpha.-Pregnane-3.beta.,8,12.beta.,14,17,20.alpha.-hexol	CC(C1(CCC2(C1(C(CC3C2(CCC4C3(CCC(C4)O)C)O)O)C)O)O)O	0.100000001	627681;15558996;15558997;53468591;129683201	COCONUT:(CNP0135601);Natural Products:(UNPD196874);PubChem:(627681 15558996 15558997 53468591 129683201);SuperNatural:(SN00326048);KEGG Mine	8593113090	407.23933	836.283125	10389_sirius_11131	11131
-4040	1	1	1	1	0.2799622058704689	-189.55079976086276	0.9517587939698493	50.738762041164236	C24H32O11	[M + Na]+	MUSIFZWMEZQSMO	InChI=1S/C24H32O11/c1-32-17-9-12(3-5-15(17)27)14(7-8-25)23(13-4-6-16(28)18(10-13)33-2)35-24-22(31)21(30)20(29)19(11-26)34-24/h3-6,9-10,14,19-31H,7-8,11H2,1-2H3	null	COC1=C(C=CC(=C1)C(CCO)C(C2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	0.100000001	10648928;10767565	COCONUT:(CNP0185266);Natural Products:(UNPD90090 UNPD46538);PubChem:(10648928 10767565);SuperNatural:(SN00316897)	3178498	519.18424	434.3566775512695	3657_sirius_3775	3775
-4041	1	1	1	1	0.279955289103401	-47.09169251492764	0.9999999999999999	93.22784698087496	C23H30O8	[M + H3N + H]+	ITSQKXXMLOEVGE	InChI=1S/C23H30O8/c1-7-8-14-9-17(26-2)23(18(10-14)27-3)31-21(16(25)13-24)15-11-19(28-4)22(30-6)20(12-15)29-5/h7,9-12,16,21,24-25H,1,8,13H2,2-6H3	3-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol	COC1=CC(=CC(=C1OC(C2=CC(=C(C(=C2)OC)OC)OC)C(CO)O)OC)CC=C	3.0	60208842;96355364;96355365;96355366;96355367	COCONUT:(CNP0087039);Training Set;PubChem:(60208842 96355364 96355365 96355366 96355367);SuperNatural:(SN00042310 SN00042311 SN00042309 SN00042308);ZINC bio:(ZINC77257273 ZINC77257275 ZINC77257278 ZINC77257279)	3170306	452.22857	589.89	6250_sirius_6589	6589
-4042	1	1	1	1	0.2799327480006124	-68.47733747801331	0.9999999999999999	26.24086034170992	C16H22O10	[M + Na]+	ZJDOESGVOWAULF	InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)	Geniposidic acid	C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO	-2.70000005	323273;443354;5324103;6325199;12087362;13564418;13564420;10339357;15939127;71774724;90470758;97050366;97050367;97050368;97050369;125041148;125041149;125041150;124511254;129010064;129010420;129362041;129362042;129362043;131698396;131704761;131707480;133612281;138107800	HMDB:(34942);SuperNatural:(SN00377434 SN00007024 SN00177503 SN00298281 SN00300136 SN00166214);ZINC bio:(ZINC04102166);additional;MeSH:(443354);PubMed;COCONUT:(CNP0195240 CNP0305858);KNApSAcK:(10564);Natural Products:(UNPD106583 UNPD162860 UNPD155880);PubChem:(323273 443354 5324103 6325199 12087362 13564418 13564420 10339357 15939127 71774724 90470758 97050366 97050367 97050368 97050369 125041148 125041149 125041150 124511254 129010064 129010420 129362041 129362042 129362043 131698396 131704761 131707480 133612281 138107800);CHEBI:(5301);PubChem class - bio and metabolites;KEGG:(C11673);PubChem class - safety and toxic	87597438	397.11165	159.87984375	616_sirius_630	630
-4043	1	1	1	1	0.2798370531243138	-55.57060665845264	0.9999999999999999	206.84263303438775	C40H54O3	[M + H]+	USOIUYXBYYVLLZ	InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3	null	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C	9.69999981	12312948;101176786;101206558;134771507	COCONUT:(CNP0167879);KNApSAcK:(23239);Natural Products:(UNPD53711 UNPD115608 UNPD176907 UNPD45573 UNPD159343);Training Set;PubChem:(12312948 101176786 101206558 134771507)	2146322	583.41489	1021.74	12951_sirius_13968	13968
-4044	1	1	1	1	0.27975322803090197	-24.255364013669812	0.9999999999999999	52.196796387270865	C20H39NO2	[M + Na]+	BOWVQLFMWHZBEF	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)	Tocris-1484	CCCCCCCCC=CCCCCCCCC(=O)NCCO	6.30000019	4383;5283454;5353809;24762160;44256598;53394430;71434281;87550000;87738030;91039729;91486339	HMDB:(2088);SuperNatural:(SN00216135);ZINC bio:(ZINC08034993);additional;MeSH:(5283454);PubMed;NORMAN:(NS00013916);COCONUT:(CNP0367242);PubChem:(4383 5283454 5353809 24762160 44256598 53394430 71434281 87550000 87738030 91039729 91486339);CHEBI:(71466);PubChem class - bio and metabolites;KEGG:(C20792);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-20398)	87845230	348.28752	941.257421875	11880_sirius_12754	12754
-4045	1	1	3	3	0.27973364025310476	-331.28691330377774	0.9999999999999999	67.7261401421248	C33H46O7	[M + H3N + H]+	QYWYPTRFMCEXQU	InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3	(4'',5''-diacetyloxy-1,1,4a,7,7'',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2''-3H-1-benzofuran]-2-yl) acetate	CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C	7.30000019	362629;494558;10460325	COCONUT:(CNP0111523);KNApSAcK:(48547);Natural Products:(UNPD42507);PubChem:(362629 494558 10460325);SuperNatural:(SN00292977)	3178514	572.35867	923.8299999999999	11598_sirius_12444	12444
-4046	1	1	1	1	0.27973318596459795	-162.10212692417744	0.9999999999999999	158.02634171928685	C27H24O6	[M + H]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	445.16505	606.1675	6520_sirius_6877	6877
-4047	1	4	1	9	0.27965952109214925	-285.12988883056295	0.11909547738693468	95.8444937792521	C21H32O16	[M + H3N + H]+	FHLMLGHLRLFHDS	InChI=1S/C21H32O16/c22-3-6-8(25)10(27)12(29)17(33-6)35-19-14-20(1-2-32-19,15(31)16-21(14,5-24)36-16)37-18-13(30)11(28)9(26)7(4-23)34-18/h1-2,6-19,22-31H,3-5H2	null	C1=COC(C2C1(C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-5.9000001	101929007	PubChem:(101929007);KNApSAcK:(10479)	18	558.20172	346.864375	2708_sirius_2788	2788
-4048	1	1	1	1	0.2796326414702529	-237.9958589347059	0.9999999999999999	133.14409223250695	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.43227	1001.056875	12754_sirius_13753	13753
-4049	1	1	1	1	0.2795927868422236	-276.2100700779569	0.9999999999999999	11.603367619380244	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26271	697.15578125	8400_sirius_8957	8957
-4050	1	1	1	6	0.27958895365021985	-309.96703636992817	0.5653266331658292	22.320591301253852	C21H26N2O7	[M + H]+	OWDSZEMEKNNHAH	InChI=1S/C21H26N2O7/c1-30-17-10-5-8-15(19(17)27)20(28)22-11-3-2-6-13(12-24)23-21(29)14-7-4-9-16(25)18(14)26/h4-5,7-10,13,24-27H,2-3,6,11-12H2,1H3,(H,22,28)(H,23,29)	null	COC1=CC=CC(=C1O)C(=O)NCCCCC(CO)NC(=O)C2=C(C(=CC=C2)O)O	2.5999999	139584659	COCONUT:(CNP0353052);PubChem:(139584659);KEGG Mine	8592031746	419.18209	336.4585229492187	2567_sirius_2644	2644
-4051	1	1	1	1	0.2795582704300812	-396.20280341074266	0.9999999999999999	42.273288209583455	C31H34N2O7	[M + Na]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	569.22669	590.16625	6258_sirius_6598	6598
-4052	1	1	1	1	0.2795483964002762	-189.3895905368292	0.9999999999999999	32.24574934046214	C24H33NO3	[M + Na]+	SCEIHKTWCRRALS	InChI=1S/C24H33NO3/c1-3-4-5-6-7-8-9-10-11-15-19-23(27)21(17-22(26)24(19)28)25-20-16-13-12-14-18(20)2/h12-14,16-17,25,27H,3-11,15H2,1-2H3	null	CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)NC2=CC=CC=C2C)O	7.0	98105540	PubChem:(98105540);COCONUT:(CNP0255363)	2097154	406.23576	897.036640625	11185_sirius_11977	11977
-4053	1	1	1	1	0.27940869366754895	-3.761792440512258	0.9999999999999999	30.109005519770875	C42H80NO8P	[M + H]+	JLPULHDHAOZNQI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	bmse001027	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	122218;122219;446962;6021688;5287971;5289212;5313188;5313189;5313190;5313191;6438359;14389437;16213884;46931123;46936342;46936343;53962048;53962049;87506244;87506245;124586127;131705014;131705015;131706484	HMDB:(7973);PubChem class - food;SuperNatural:(SN00358385);additional;MeSH:(446962 5287971 5313188 6438359 16213884);Plantcyc:(CPD-8158);PubMed;Lipid:(PC 34:2);COCONUT:(CNP0017699 CNP0350811 CNP0398442);Natural Products:(UNPD68627);PubChem:(122218 122219 446962 6021688 5287971 5289212 5313188 5313189 5313190 5313191 6438359 14389437 16213884 46931123 46936342 46936343 53962048 53962049 87506244 87506245 124586127 131705014 131705015 131706484);CHEBI:(73002 60475);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(1845);Training Set;PubChem class - drug;Biocyc:(CPD-8158)	4550543470	758.56975	969.7478625704097	12338_sirius_13262	13262
-4054	1	1	1	1	0.27940463375213215	-381.34084893185036	0.9879396984924624	40.66960126021156	C36H40N6O9	[M + H]+	XOQTWYDDUUZVEY	InChI=1S/C36H40N6O9/c1-23(37-31(43)18-19-32(44)45)33(46)40-29(22-25-11-6-3-7-12-25)36(49)41-20-8-13-30(41)35(48)39-28(21-24-9-4-2-5-10-24)34(47)38-26-14-16-27(17-15-26)42(50)51/h2-7,9-12,14-17,23,28-30H,8,13,18-22H2,1H3,(H,37,43)(H,38,47)(H,39,48)(H,40,46)(H,44,45)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CCC(=O)O	2.79999995	56684139	MeSH:(56684139);PubChem:(56684139);PubMed;PubChem class - bio and metabolites	16777286	701.29361	343.651875	2670_sirius_2749	2749
-4055	1	1	1	1	0.27938929004576707	-100.95024291029391	0.9999999999999999	49.18794626857839	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.07053	670.0469876354933	7840_sirius_8322	8322
-4056	1	1	1	1	0.27933355458201675	-213.03398418208732	0.9999999999999999	83.68665816038487	C14H17NO4	[M + H]+	GEFXJJJQUSEHLV	InChI=1S/C14H17NO4/c1-3-18-12(19-4-2)9-15-13(16)10-7-5-6-8-11(10)14(15)17/h5-8,12H,3-4,9H2,1-2H3	N-(2,2-Diethoxyethyl)phthalimide	CCOC(CN1C(=O)C2=CC=CC=C2C1=O)OCC	1.67040431	315286	PubChem:(315286);PubChem class - safety and toxic	67108866	264.12312	409.24226562499996	3422_sirius_3535	3535
-4057	1	1	1	1	0.27927753979929193	-165.218721211516	0.9999999999999999	26.40952730885844	C39H44N2O7	[M + Na]+	YMMSLIOFAQYUJQ	InChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3	(d)-Calafatine	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.4000001	337726;4687302;102402044	COCONUT:(CNP0372944);Natural Products:(UNPD123599);PubChem:(337726 4687302 102402044);SuperNatural:(SN00339415)	3178498	675.30461	684.55375	8187_sirius_8722	8722
-4058	1	1	1	2	0.2792086591974386	-280.90958795215636	0.9758793969849248	170.2657379661057	C27H35N3O	[M + H]+	VSQLAKXXNNBBMF	InChI=1S/C27H35N3O/c1-28-17-20(23-8-2-3-10-25(23)28)11-12-26(31)30-14-6-7-19-15-21-16-22(27(19)30)18-29-13-5-4-9-24(21)29/h2-3,8,10,15,17,21-22,24,27H,4-7,9,11-14,16,18H2,1H3	null	CN1C=C(C2=CC=CC=C21)CCC(=O)N3CCCC4=CC5CC(C43)CN6C5CCCC6	3.5	100003323;100003326;102565001;121540898	PubChem:(100003323 100003326 102565001 121540898);COCONUT:(CNP0406908)	2097154	418.28725	857.12033203125	10647_sirius_11407	11407
-4059	1	1	1	1	0.279197326428375	-175.3484822265628	0.9989949748743717	47.82636846757147	C24H22N2O5	[M + H]+	UTZHFYLQHOUWFE	InChI=1S/C24H22N2O5/c1-30-21-14-19(26-24(29)17-11-7-4-8-12-17)22(31-2)13-18(21)25-23(28)15-20(27)16-9-5-3-6-10-16/h3-14H,15H2,1-2H3,(H,25,28)(H,26,29)	Oprea1_033791	COC1=CC(=C(C=C1NC(=O)CC(=O)C2=CC=CC=C2)OC)NC(=O)C3=CC=CC=C3	3.9000001	80730	NORMAN:(NS00021279);COCONUT:(CNP0361574);PubChem:(80730);SuperNatural:(SN00049511);ZINC bio:(ZINC01230337);PubMed	3416130	419.16069	490.84781250000003	4410_sirius_4575	4575
-4060	1	1	1	1	0.27918381910080636	-2.2229478769949016	0.9999999999999999	31.962566302797956	C42H82NO8P	[M + H]+	WSBNPWBHAOQZJF	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:1/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	52923093;52923094;134776934;134776935	COCONUT:(CNP0084364);HMDB:(8295);PubChem:(52923093 52923094 134776934 134776935);CHEBI:(89399);PubChem class - bio and metabolites;YMDB:(2050);Lipid:(PC 34:1)	4313907242	760.58279	940.1910156250001	11904_sirius_12780	12780
-4061	1	1	1	1	0.27917931046807876	-391.6621275949793	0.9984924623115577	57.25992013607588	C29H39N7O7	[M + H]+	WYKFHMXJQQQNQL	InChI=1S/C29H39N7O7/c30-21(15-17-5-9-19(37)10-6-17)25(39)34-22(3-1-13-33-29(31)32)27(41)36-14-2-4-24(36)26(40)35-23(28(42)43)16-18-7-11-20(38)12-8-18/h5-12,21-24,37-38H,1-4,13-16,30H2,(H,34,39)(H,35,40)(H,42,43)(H4,31,32,33)	2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O	0.401141703	19950704	COCONUT:(CNP0102997);Natural Products:(UNPD50526);PubChem:(19950704);SuperNatural:(SN00375541)	3178498	598.30008	784.55	9799_sirius_10489	10489
-4062	1	1	1	1	0.2791551799130792	-177.87673284506752	0.9999999999999999	88.50318140414197	C19H27NO3	[M + H]+	KIFSWRNTGICWRI	InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-11-19(22)20-15-16-12-13-17(21)18(14-16)23-2/h1,12-14,21H,4-11,15H2,2H3,(H,20,22)	N-Vanillyl-10-undecynamide	COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCC#C)O	4.19999981	3032050	PubChem class - safety and toxic;PubChem:(3032050);PubMed	67108930	318.20722	698.0462500000001	8420_sirius_8978	8978
-4063	1	1	1	1	0.27900867847375277	-358.7703938662518	0.9999999999999999	36.30331821151832	C25H33NO7	[M + H]+	LNONEEJYOZISHV	InChI=1S/C25H33NO7/c1-15-13-19(27)22(25(29)33-15)18(14-21(28)26-16-9-7-5-6-8-10-16)17-11-12-20(30-2)24(32-4)23(17)31-3/h11-13,16,18,27H,5-10,14H2,1-4H3,(H,26,28)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NC2CCCCCC2)C3=C(C(=C(C=C3)OC)OC)OC)O	3.79999995	121542010;125122558;125122559	PubChem:(121542010 125122558 125122559);COCONUT:(CNP0373097)	2097154	460.23382	613.55375	6688_sirius_7063	7063
-4064	1	1	1	1	0.27891566230648995	-182.45509715690093	0.8819095477386935	106.59184977830348	C14H12N2O6	[M + H]+	OUMVYHHZWFPSFH	InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)	null	C1=CC(=CC=C1NC(=O)C=CC(=O)O)NC(=O)C=CC(=O)O	-0.200000003	1551485;1551486;1551488;729796;300677;5539721;5127272;7245231;7245232	COCONUT:(CNP0040737);PubChem:(1551485 1551486 1551488 729796 300677 5539721 5127272 7245231 7245232);SuperNatural:(SN00135787);ZINC bio:(ZINC39712752)	3153922	305.07746	229.1999981021881	1108_sirius_1138	1138
-4065	1	1	1	1	0.27891138761661033	-289.7405483409269	0.9999999999999999	55.47311174362381	C23H31NO5	[M + H]+	GWKIOWZYRDVTMY	InChI=1S/C23H31NO5/c1-16(7-6-8-18-10-11-19(26-2)15-21(18)28-4)24-23(25)14-17-9-12-20(27-3)22(13-17)29-5/h9-13,15-16H,6-8,14H2,1-5H3,(H,24,25)	2-(3,4-dimethoxyphenyl)-N-[5-(2,4-dimethoxyphenyl)pentan-2-yl]acetamide	CC(CCCC1=C(C=C(C=C1)OC)OC)NC(=O)CC2=CC(=C(C=C2)OC)OC	4.0999999	1789025;1789027;4434126	COCONUT:(CNP0147031);PubChem:(1789025 1789027 4434126);SuperNatural:(SN00060526 SN00060525);ZINC bio:(ZINC02133812 ZINC02133814)	3153922	402.22846	747.1025	9314_sirius_9955	9955
-4066	1	1	1	1	0.2788672021375946	-3.8556378243034044	0.9999999999999999	31.5479786359879	C42H80NO8P	[M + H]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	758.56984	962.9999928933388	12249_sirius_13165	13165
-4067	1	1	1	3	0.2787087279734371	-281.7539359752694	0.9311557788944724	28.80995758399572	C32H33N3O6	[M + H]+	SODNDMYFROHVJP	InChI=1S/C32H33N3O6/c1-38-25-11-9-19(15-27(25)40-3)13-14-34-18-29(36)35-24(32(34)37)17-22-21-7-5-6-8-23(21)33-30(22)31(35)20-10-12-26(39-2)28(16-20)41-4/h5-12,15-16,24,31,33H,13-14,17-18H2,1-4H3	6-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,6,7,12,12a-hexahydropyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione	COC1=C(C=C(C=C1)CCN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC(=C(C=C5)OC)OC)NC6=CC=CC=C46)OC	4.30000019	1759578;1759580;3725584;16399831	COCONUT:(CNP0379745);PubChem:(1759578 1759580 3725584 16399831);ZINC bio:(ZINC02104552 ZINC02104554)	2105346	556.24497	437.094453125	3690_sirius_3808	3808
-4068	1	1	1	1	0.2786871180210873	-267.90197544176294	0.9999999999999999	88.89730461569923	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31687	902.6187500000001	11277_sirius_12085	12085
-4069	1	1	1	1	0.2786474328460341	-3.741162052841724	0.9999999999999999	25.18681508319991	C42H80NO8P	[M + H]+	IRYMXEVDAKMFIF	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	13.0	52922228;52922229;134739192;134739193;138180278;138180279	COCONUT:(CNP0084286);HMDB:(7880);PubChem:(52922228 52922229 134739192 134739193 138180278 138180279);CHEBI:(89518);PubChem class - bio and metabolites;YMDB:(1816);Lipid:(PC 34:2)	4313907242	758.56999	929.1698076148032	11668_sirius_12519	12519
-4070	1	2	1	5	0.27863770419645867	-215.12495396690903	0.1934673366834171	45.05224087263885	C20H36N10O9	[M + H]+	SXOIPUPAVHJORB	InChI=1S/C20H36N10O9/c21-9(7-13(31)28-10(16(34)35)3-1-5-26-19(22)23)15(33)30-12(18(38)39)8-14(32)29-11(17(36)37)4-2-6-27-20(24)25/h9-12H,1-8,21H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)(H4,22,23,26)(H4,24,25,27)	null	C(CC(C(=O)O)NC(=O)CC(C(=O)NC(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)O)N)CN=C(N)N	-7.9000001	56928112	PubChem:(56928112);KEGG:(C19713)	258	561.27485	341.68375	2643_sirius_2722	2722
-4071	1	1	1	1	0.27860287393628613	-423.2810152278458	0.9999999999999999	112.9293431542612	C25H37NO7	[M + H]+	XDPZRTZZFOLITE	InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)	N-(4-heptyloxyphenyl)(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0 .0<2,6>]dodec-7-yl)carboxamide	CCCCCCCOC1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C	4.4000001	3775481;16397485;99846091;97354058;97354059;97354060;97354061;100857349;124528244;124302272	COCONUT:(CNP0337216);PubChem:(3775481 16397485 99846091 97354058 97354059 97354060 97354061 100857349 124528244 124302272);SuperNatural:(SN00063970);ZINC bio:(ZINC02674101)	3153922	464.26494	535.62259765625	5193_sirius_5421	5421
-4072	1	1	1	1	0.2785478062778389	-27.891054103365736	0.9999999999999999	43.8838253458743	C30H24O12	[M + H]+	NSEWTSAADLNHNH	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2	Procyanidin A2	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O	2.4000001	124025;5089889;5281710;6325839;9872976;9877144;9938091;13556387;10415767;15983788;44566944;44460468;59904192;71511193;71012040;71122402;76955682;89909462;101165393;101181684;101693861;101376376;101488387;122400215;122400216;124143697;124164735;134715108;138112434;137706060;138857802	HMDB:(37655 37656 37657 38716);SuperNatural:(SN00168138 SN00356828 SN00399648 SN00374365 SN00236485 SN00305557 SN00392868 SN00384284);additional;MeSH:(124025 5281710 6325839 9872976 44460468 134715108 137706060 138112434 138857802);PubMed;COCONUT:(CNP0165094);KNApSAcK:(2934);Natural Products:(UNPD65325 UNPD152515 UNPD121397 UNPD102575 UNPD140356 UNPD22343 UNPD89300 UNPD53748 UNPD125398);PubChem:(124025 5089889 5281710 6325839 9872976 9877144 9938091 13556387 10415767 15983788 44566944 44460468 59904192 71511193 71012040 71122402 76955682 89909462 101165393 101181684 101693861 101376376 101488387 122400215 122400216 124143697 124164735 134715108 138112434 137706060 138857802);CHEBI:(28472);PubChem class - bio and metabolites;KEGG:(C10237);Training Set	20496766	577.13523	312.1278102611052	2238_sirius_2296	2296
-4073	1	1	1	2	0.27853681422662724	-258.54721225863295	0.9829145728643217	46.871409241899286	C31H43N7O7	[M + H]+	ALFHONPOIOCTBA	InChI=1S/C31H43N7O7/c1-19(2)17-24(27(40)36-23(29(42)43)15-10-16-34-30(32)33)38-28(41)25(18-21-11-6-4-7-12-21)37-26(39)20(3)35-31(44)45-22-13-8-5-9-14-22/h4-9,11-14,19-20,23-25H,10,15-18H2,1-3H3,(H,35,44)(H,36,40)(H,37,39)(H,38,41)(H,42,43)(H4,32,33,34)	5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[2-(phenoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)OC2=CC=CC=C2	2.5	3814682;16395691;95369599;95369600	COCONUT:(CNP0241035);PubChem:(3814682 16395691 95369599 95369600);SuperNatural:(SN00105791 SN00105790);ZINC bio:(ZINC70665376 ZINC70665378)	3153922	626.3304	665.3611328125	7701_sirius_8168	8168
-4074	1	1	1	1	0.2783552673287689	-3.8226565464200686	0.9999999999999999	31.819249985446774	C42H80NO8P	[M + H]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	758.56964	950.1298439300042	12022_sirius_12914	12914
-4075	1	1	1	1	0.27820555627296295	-93.24228239524308	0.9999999999999999	170.28582012123707	C23H28O7	[M + H]+	DJISBQYYAQAYBP	InChI=1S/C23H28O7/c1-15(10-17-13-18(25-2)22(29-6)19(14-17)26-3)30-23-20(27-4)11-16(8-7-9-24)12-21(23)28-5/h7-9,11-15H,10H2,1-6H3	(E)-3-[3,5-dimethoxy-4-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyphenyl]prop-2-enal	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)C=CC=O)OC	4.0	11362036;101833730	COCONUT:(CNP0216071);Natural Products:(UNPD72232 UNPD161743 UNPD217940);PubChem:(11362036 101833730);SuperNatural:(SN00349615 SN00398618)	3178498	417.19116	675.1299999999999	8006_sirius_8511	8511
-4076	1	1	1	1	0.2782033861829944	-205.57500086144134	0.9949748743718593	32.76975140044545	C17H21NO4	[M + Na]+	MSZUUNZARYXGLL	InChI=1S/C17H21NO4/c1-21-16-6-4-13(9-15(16)20)11-18-8-7-12-3-5-14(19)17(10-12)22-2/h3-6,9-10,18-20H,7-8,11H2,1-2H3	4-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]ethyl]-2-methoxyphenol	COC1=C(C=C(C=C1)CNCCC2=CC(=C(C=C2)O)OC)O	2.5	429135;6995729	COCONUT:(CNP0034579);PubChem:(429135 6995729);SuperNatural:(SN00120178);ZINC bio:(ZINC01767546)	3153922	326.1369	560.6635546875	5665_sirius_5942	5942
-4077	1	1	1	1	0.2781805992058179	-52.47964674825669	0.9999999999999999	106.87169095305003	C22H24O7	[M + H]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	401.15997	608.0168181610107	6609_sirius_6977	6977
-4078	1	1	3	3	0.27812291886335216	-98.02256910396777	0.9999999999999999	66.9838075432677	C21H24O5	[M - H2O + H]+	GRBCXNICXUJJIW	InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3	null	CC(CC1=CC(=C(C=C1)OC)OC)C(C)C(=O)C2=CC3=C(C=C2)OCO3	4.72479343	""	COCONUT:(CNP0128970);Natural Products:(UNPD149778 UNPD177861);SuperNatural:(SN00387208 SN00343808)	3178496	339.15965	742.3024658966065	9252_sirius_9889	9889
-4079	1	1	1	1	0.27805529541670804	-301.7901016277377	0.9999999999999999	44.36327399033267	C31H35NO7	[M + H]+	ODIAIUWOWINAIG	InChI=1S/C31H35NO7/c1-4-6-7-17-39-25-15-12-22(19-26(25)36-3)28-27(29(33)21-10-13-23(14-11-21)37-16-5-2)30(34)31(35)32(28)20-24-9-8-18-38-24/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione	CCCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCC)O)C(=O)C(=O)N2CC4=CC=CO4)OC	6.0999999	3865496;5942332;16429091;27301275;27301277	PubChem:(3865496 5942332 16429091 27301275 27301277);PubChem class - safety and toxic	67108866	534.24921	452.33449249267585	3921_sirius_4054	4054
-4080	1	5	1	5	0.2780211836359714	-314.10300650362393	0.034673366834170855	21.740448513525024	C25H33NO4	[M + K]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	450.20448	812.593125	10103_sirius_10823	10823
-4081	1	1	1	1	0.2779999164405685	-478.19756335162873	0.9979899497487436	74.9148467077505	C27H41NO8	[M + H]+	YQDJUXPUIRGKNV	InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)	Dorrigocin B	CC(C=C(C)C(C(C)C(C(C=CCCC=CC(=O)O)OC)O)O)C(=O)CCCC1CC(=O)NC(=O)C1	1.79999995	9806250;44543727;44563471;51693390;51693392;51693394;74483599;91356949;98050278;98642748;124871529;124871530;124871531	COCONUT:(CNP0066593 CNP0278287);Natural Products:(UNPD62559 UNPD88527);PubChem:(9806250 44543727 44563471 51693390 51693392 51693394 74483599 91356949 98050278 98642748 124871529 124871530 124871531);SuperNatural:(SN00033152 SN00036773 SN00033151 SN00036772 SN00348795 SN00033150 SN00349826 SN00036771 SN00036200);ZINC bio:(ZINC03946016 ZINC13907697 ZINC13907698 ZINC13907699 ZINC35457105 ZINC35457110 ZINC35457112);additional;MeSH:(44543727);Training Set;PubMed;KEGG Mine	8593662022	508.29091	278.0675	1698_sirius_1740	1740
-4082	1	1	1	1	0.277908236098588	-567.1439681451191	0.0	33.45844866198541	C31H38N2O11	[M + H]+	QGTOTYJSCYHYFK	InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)	[2-[[7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate	CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=NC=CC(=C2OCOC(=O)C(C)C)OC)CC3=CC=CC=C3)OC(=O)C(C)C	4.4000001	20761394;51039126;68381693;75593374;89157009;90257033;90455660;117691266;118198784;118311268;118417133;118437415;118437416;121494114;126666931;129021520;130320419;130320497	MeSH:(51039126);PubChem class - safety and toxic;PubChem:(20761394 51039126 68381693 75593374 89157009 90257033 90455660 117691266 118198784 118311268 118417133 118437415 118437416 121494114 126666931 129021520 130320419 130320497);PubMed;CHEBI:(136340)	67108966	615.25619	474.214375	4197_sirius_4346	4346
-4083	1	1	1	1	0.27790202660190005	-305.87914713364967	0.9999999999999999	42.932859689773366	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.23069	812.6887634378672	10098_sirius_10818	10818
-4084	1	1	1	1	0.27789613604622665	-125.46224458847104	0.9999999999999999	102.36050891175414	C15H23NO	[M + H]+	OTMLATMCCJDRRG	InChI=1S/C15H23NO/c1-14-8-5-6-11-16(14)12-7-13-17-15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3	AmbscK-075770	CC1CCCCN1CCCOC2=CC=CC=C2	3.5999999	3048077;40558516;40558693	PubChem:(3048077 40558516 40558693);PubChem class - safety and toxic	67108866	234.18563	715.5209463334083	8843_sirius_9437	9437
-4085	1	1	1	1	0.277888345069211	-547.6164009474458	0.9959798994974873	38.10607185197215	C30H39NO13	[M + H]+	IIGCWCFMEXHXIG	InChI=1S/C30H39NO13/c1-3-41-28(38)13-7-12-8-14-16(10-31-26(14)35)17-11-42-22-19(17)18(12)15(9-13)21(24(22)40-2)43-29-30(39,5-4-6-32)25(34)20(33)23(44-29)27(36)37/h11-14,16,20,23,25,27,29,32-34,36-37,39H,3-10H2,1-2H3,(H,31,35)	null	CCOC(=O)C1CC2CC3C(CNC3=O)C4=COC5=C4C2=C(C1)C(=C5OC)OC6C(C(C(C(O6)C(O)O)O)O)(CCCO)O	0.540814161	""	COCONUT:(CNP0093697);SuperNatural:(SN00171212)	3145728	622.25027	465.8775	4088_sirius_4230	4230
-4086	1	1	3	3	0.2778867883398499	-141.33458117788513	0.9999999999999999	71.57510563800246	C14H13NO3	[M + H]+	SZEPRRFZUWYXNA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-14(17)12-4-2-3-5-13(12)16/h2-9,16H,1H3,(H,15,17)	p-Methoxysalicylanilide	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.48234391	478806	PubChem class - safety and toxic;PubChem:(478806);PubMed	67108930	244.09727	387.45102630615236	3182_sirius_3275	3275
-4087	1	1	1	1	0.2777726073551691	-102.97811661730287	0.9999999999999999	56.23559843757245	C16H17NO4	[M + H]+	JOMRBSYHYLDSBX	InChI=1S/C16H17NO4/c1-19-12-7-9-13(10-8-12)21-11-16(18)17-14-5-3-4-6-15(14)20-2/h3-10H,11H2,1-2H3,(H,17,18)	Oprea1_102869	COC1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2OC	2.81468487	868087	PubChem:(868087);PubMed;CHEBI:(114905)	98	288.12375	326.03001023009585	2432_sirius_2504	2504
-4088	1	1	1	1	0.27775781164962	-169.7728061802327	0.9999999999999999	57.26923506723755	C14H17NO2	[M + H]+	CVYSNJHVKMVWDJ	InChI=1S/C14H17NO2/c1-2-3-4-8-11-15-14(16)17-12-13-9-6-5-7-10-13/h1,5-7,9-10H,3-4,8,11-12H2,(H,15,16)	null	C#CCCCCNC(=O)OCC1=CC=CC=C1	2.70000005	89407461	PubChem:(89407461);PubChem class - safety and toxic	67108866	232.13355	408.5170294189453	3417_sirius_3530	3530
-4089	1	1	1	1	0.2777457876238119	-23.080257895639235	0.9999999999999999	4031.3481787352493	C24H48NO7P	[M + H]+	LFUDDCMNKWEORN	InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/p+1	1-16:1-lysoPC	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	4.69999981	5313980;5313981;5313982;24779460;24779461;24779462	HMDB:(10383);SuperNatural:(SN00301846);additional;PubMed;COCONUT:(CNP0226464);Natural Products:(UNPD157409);PubChem:(5313980 5313981 5313982 24779460 24779461 24779462);CHEBI:(84752 73851);PubChem class - bio and metabolites;YMDB:(1184 2210);Training Set;Biocyc:(CPD-8344)	20564074	494.32487	693.3028125	8333_sirius_8884	8884
-4090	1	1	1	1	0.2776052962737455	-122.08963700649224	0.9999999999999999	65.32218885675479	C15H18O5	[M + H]+	ATNSJLDBJQDEBF	InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3	null	CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C	1.79999995	67772502	NORMAN:(NS00001479);MeSH:(67772502);PubChem class - safety and toxic;PubChem:(67772502);PubMed	67371078	279.12319	614.238515625	6708_sirius_7086	7086
-4091	1	1	1	1	0.27754558712016913	-127.48808810764353	0.9999999999999999	44.02271878662777	C21H30N4O6	[M + H]+	ZBNNBYWPROTERZ	InChI=1S/C21H30N4O6/c1-12(2)18(25-17(27)11-23-19(28)15-4-3-9-22-15)20(29)24-16(21(30)31)10-13-5-7-14(26)8-6-13/h5-8,12,15-16,18,22,26H,3-4,9-11H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)	3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]butanoyl]amino]propanoic acid	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)C2CCCN2	0.588629186	445833;20012631	PubChem:(445833 20012631);PubChem class - bio and metabolites	16777218	435.22425	302.1078125	2087_sirius_2144	2144
-4092	1	1	1	1	0.2775210792698354	-3.731163485221753	0.9999999999999999	30.8752238140394	C42H80NO8P	[M + H]+	IRYMXEVDAKMFIF	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	13.0	52922228;52922229;134739192;134739193;138180278;138180279	COCONUT:(CNP0084286);HMDB:(7880);PubChem:(52922228 52922229 134739192 134739193 138180278 138180279);CHEBI:(89518);PubChem class - bio and metabolites;YMDB:(1816);Lipid:(PC 34:2)	4313907242	758.56987	941.600000003277	11934_sirius_12811	12811
-4093	1	1	1	4	0.27749506347226105	-588.4022365789745	0.06783919597989951	66.75878098141796	C22H38N4O6	[M + Na]+	LRXGNOHFPYHWMD	InChI=1S/C22H38N4O6/c1-12(2)9-16(23)19(28)25-17(10-13(3)4)20(29)26-18(22(31,32)21(24)30)11-14-5-7-15(27)8-6-14/h5-8,12-13,16-18,21,27,30-32H,9-11,23-24H2,1-4H3,(H,25,28)(H,26,29)	null	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(C(N)O)(O)O)N	0.200000003	121493998	PubChem:(121493998);PubChem class - bio and metabolites	16777218	477.26823	631.7012500000001	7088_sirius_7498	7498
-4094	1	1	1	1	0.2774091867387201	-159.06135192989706	0.9999999999999999	61.97231540724282	C16H16N2O5	[M + H]+	NHBHUPPOSSJZSN	InChI=1S/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)	H3dmbshz	COC1=C(C(=CC=C1)OC)C(=O)NNC(=O)C2=CC=CC=C2O	2.5	795700	PubChem:(795700);CHEBI:(52611)	34	317.11394	177.4515234375	686_sirius_706	706
-4095	1	1	1	1	0.2773995101837238	-66.0279716463826	0.9999999999999999	53.38094355748293	C16H35NO	[M + H]+	ZUEIVCHBEQAIAL	InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18/h17-18H,2-16H2,1H3	2-(Tetradecylamino)ethanol	CCCCCCCCCCCCCCNCCO	5.80000019	71874	NORMAN:(NS00027954);PubChem:(71874);PubMed	262210	258.27917	704.9628145011188	8584_sirius_9156	9156
-4096	1	1	1	1	0.27738432665944396	-54.12659057095904	0.9999999999999999	46.23650184298533	C19H23NO3	[M + H]+	DLDZDBDYUZLISX	InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3	12-O-methyl-N''-methylcoclaurine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC	3.4000001	177088;3014795;21149356;131858197	COCONUT:(CNP0220881);Natural Products:(UNPD107490 UNPD114406);PubChem:(177088 3014795 21149356 131858197);SuperNatural:(SN00364048 SN00382684);PubMed;KEGG Mine	8593113154	314.17586	210.6650390625	942_sirius_968	968
-4097	1	1	1	1	0.2773406978722834	-149.81591149224818	0.9999999999999999	66.85288328583816	C16H19NO3	[M + H]+	BIXTXZXWPUQSJC	InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3	3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone	CC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.05587101	1628317;680622;680623	COCONUT:(CNP0079393);PubChem:(1628317 680622 680623);PubMed	2097218	274.14425	573.98125	5882_sirius_6181	6181
-4098	1	1	1	1	0.27718163838338045	-577.4521939697543	0.9999999999999999	21.05191467617108	C48H68N2O6	[M + H]+	KTJDIHVSYFNWSZ	InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3	null	CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO	7.36665344	""	COCONUT:(CNP0029707 CNP0390382);SuperNatural:(SN00169763)	3145728	769.51468	878.65625	10938_sirius_11713	11713
-4099	1	1	1	1	0.27712476385282886	-69.63623698282291	0.9999999999999999	56.0906200858335	C24H22O13	[M + Na]+	JXWAQRJFONLTSI	InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)	Apigenin 7-(6''''-malonylglucoside)	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O	0.375365704	5856141;5281602;25201061;25202906;44257829	COCONUT:(CNP0075032 CNP0333917);HMDB:(37346);Natural Products:(UNPD99797);PubChem:(5856141 5281602 25201061 25202906 44257829);SuperNatural:(SN00299397);PubChem class - bio and metabolites;KEGG:(C10020);Plantcyc:(CPD-10318);Biocyc:(CPD-10318)	20089098	541.0957	324.145	2396_sirius_2466	2466
-4100	1	2	1	3	0.2769730105037285	-341.7150047502127	0.5974874371859296	43.41219521383993	C31H41NO11	[M + H]+	DFWGCIXETBOHIZ	InChI=1S/C31H41NO11/c1-18-24(34)29(28(38)31(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-30-27(37)26(36)25(35)22(42-30)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3	null	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCN(C)C)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)O	1.10000002	102147103	COCONUT:(CNP0310519);Natural Products:(UNPD4815);PubChem:(102147103);SuperNatural:(SN00377505)	3178498	604.27652	323.826171875	2393_sirius_2463	2463
-4101	1	1	1	1	0.2769513411797581	-228.2406864244783	0.9999999999999999	50.627843033103865	C19H22N2O4	[M + H]+	GQLHHLBGKVCSBJ	InChI=1S/C19H22N2O4/c1-14(22)20-16-4-8-18(9-5-16)24-12-3-13-25-19-10-6-17(7-11-19)21-15(2)23/h4-11H,3,12-13H2,1-2H3,(H,20,22)(H,21,23)	N-[4-[3-(4-acetamidophenoxy)propoxy]phenyl]acetamide	CC(=O)NC1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)NC(=O)C	2.29999995	3987994	PubChem:(3987994);PubChem class - safety and toxic	67108866	343.16572	533.930400390625	5155_sirius_5379	5379
-4102	1	1	1	1	0.2769268904625778	-129.85598012664903	0.9999999999999999	113.64957466797708	C18H16O4	[M + H]+	MEZXYSSUYJRMBP	InChI=1S/C18H16O4/c1-11(17(21)13-3-7-15(19)8-4-13)12(2)18(22)14-5-9-16(20)10-6-14/h3-10,19-20H,1-2H3	null	CC(=C(C)C(=O)C1=CC=C(C=C1)O)C(=O)C2=CC=C(C=C2)O	3.20000005	11197216;85431897;101356830	COCONUT:(CNP0234031);Natural Products:(UNPD1317 UNPD222614 UNPD107968);PubChem:(11197216 85431897 101356830);SuperNatural:(SN00239389)	3178498	297.11264	545.14375	5369_sirius_5610	5610
-4103	1	1	1	1	0.27691208065743056	-1.9804168896429724	0.9999999999999999	38.76786904181148	C42H82NO8P	[M + H]+	WSBNPWBHAOQZJF	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:1/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	52923093;52923094;134776934;134776935	COCONUT:(CNP0084364);HMDB:(8295);PubChem:(52923093 52923094 134776934 134776935);CHEBI:(89399);PubChem class - bio and metabolites;YMDB:(2050);Lipid:(PC 34:1)	4313907242	760.58221	936.0574942016601	11818_sirius_12684	12684
-4104	1	1	1	1	0.27683627079212925	-188.32272394421727	0.9999999999999999	54.87064859628918	C27H36O12	[M + H]+	RLDBFEYEGMFZOM	InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)38-24(34)14(26)8-19(29)27(2)15(23(33)35-3)6-13(7-18(26)27)37-25-22(32)21(31)20(30)17(10-28)39-25/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3	null	CC12CC(OC(=O)C1CC(C3(C2CC(C=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C)O)C5=COC=C5	-0.100000001	66554856	COCONUT:(CNP0124647);Natural Products:(UNPD216624);PubChem:(66554856)	2129922	553.22848	432.555	3639_sirius_3756	3756
-4105	1	1	1	1	0.27683457456991634	-176.33784483795975	0.9999999999999999	25.369969313358947	C16H17NO4	[M + Na]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	310.10561	547.4715270996094	5412_sirius_5660	5660
-4106	1	2	1	1	0.27674232689460754	-89.92440022076684	0.9999999999999999	106.24436590027314	C19H28O10	[M + H]+	ZRGXCWYRIBRSQA	InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	2-Phenylethyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-2.20000005	131129;14704521;52325692;52325693;52325694;52325695;101714791;102397351;124905186;124905187;124905188;124905189	HMDB:(41274);SuperNatural:(SN00039260 SN00240283 SN00039263 SN00039262 SN00298801 SN00039261);ZINC bio:(ZINC49600052 ZINC49600055 ZINC49600056 ZINC49600058);additional;MeSH:(131129);Plantcyc:(CPD-14735);PubMed;COCONUT:(CNP0148741);KNApSAcK:(36505);Natural Products:(UNPD101197 UNPD125865);PubChem:(131129 14704521 52325692 52325693 52325694 52325695 101714791 102397351 124905186 124905187 124905188 124905189);CHEBI:(136550);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14735)	20637822	417.17605	340.9139453125	2632_sirius_2711	2711
-4107	1	1	1	1	0.27664685140717715	-148.47613340429393	0.9999999999999999	6.018490146001158	C18H19NO4	[M + K]+	HRNNZVHTFLJHCY	InChI=1S/C18H19NO4/c1-21-15-5-2-13(3-6-15)16(20)8-9-19-14-4-7-17-18(12-14)23-11-10-22-17/h2-7,12,19H,8-11H2,1H3	Oprea1_313119	COC1=CC=C(C=C1)C(=O)CCNC2=CC3=C(C=C2)OCCO3	3.5	766936	PubChem class - safety and toxic;PubChem:(766936);PubMed	67108930	352.09485	537.59125	5230_sirius_5459	5459
-4108	1	1	1	1	0.2766136854743169	-389.4120765834159	0.9999999999999999	49.91402981253706	C27H41NO4	[M + H]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	444.31128	892.525	11124_sirius_11910	11910
-4109	1	1	1	1	0.27657461781306264	-254.21475082480615	0.9999999999999999	95.0554883064346	C24H33NO6	[M + H]+	UNZSZOBGCCIVEG	InChI=1S/C24H33NO6/c1-8-9-16-13-20(26)30-21-15(4)19(11-10-17(16)21)29-22(27)18(12-14(2)3)25-23(28)31-24(5,6)7/h10-11,13-14,18H,8-9,12H2,1-7H3,(H,25,28)	(8-methyl-2-oxo-4-propylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate	CCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C	5.4000001	1799936;5235298	COCONUT:(CNP0176248);PubChem:(1799936 5235298);SuperNatural:(SN00061981);ZINC bio:(ZINC02148693)	3153922	432.23889	612.0325	6661_sirius_7033	7033
-4110	1	1	1	1	0.2765233178800225	-69.69980025791308	0.9999999999999999	196.31738968068095	C21H24O6	[M + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	373.16524	678.3162500000001	8089_sirius_8606	8606
-4111	1	1	1	1	0.27642710327945336	-106.26710089440373	0.9999999999999999	76.6433327995517	C17H19NO3	[M + H]+	FWQAUIPLDHTNCB	InChI=1S/C17H19NO3/c1-21-13-4-2-11(3-5-13)8-15-14-10-17(20)16(19)9-12(14)6-7-18-15/h2-5,9-10,15,18-20H,6-8H2,1H3	null	COC1=CC=C(C=C1)CC2C3=CC(=C(C=C3CCN2)O)O	2.5999999	69599671;77690621	COCONUT:(CNP0139452);Natural Products:(UNPD192563);PubChem:(69599671 77690621);SuperNatural:(SN00295703);KEGG Mine	8593113090	286.1443	203.10125	880_sirius_905	905
-4112	1	1	1	1	0.2763532421684995	-3.940993042444384	0.9999999999999999	22.402034925707802	C42H80NO8P	[M + H]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	758.5697	988.69	12591_sirius_13566	13566
-4113	1	1	1	1	0.27633505660935515	-119.69723122222402	0.9949748743718593	30.73583807405214	C23H32O7	[M + Na]+	SVRVYSPHALZKSA	InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3	null	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC	3.0999999	14655038	COCONUT:(CNP0176977);Natural Products:(UNPD122846);PubChem:(14655038);SuperNatural:(SN00375599)	3178498	443.20453	470.64381873935463	4140_sirius_4285	4285
-4114	1	1	1	1	0.2762552105754168	-9.893327516740664	0.9999999999999999	53.49376770921734	C15H10O7	[M + H]+	REFJWTPEDVJJIY	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	Quertine	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	1.36698294	5280343;12305312;21600688;49849859;49849860;46906036;59574960;88462991;91069955;101792073;101792074;130367129	HMDB:(5794);PubChem class - food;SuperNatural:(SN00005729);ZINC bio:(ZINC03869685);additional;HSDB:(117-39-5);MeSH:(5280343);Plantcyc:(CPD-520);PubMed;NORMAN:(NS00001142);COCONUT:(CNP0096342 CNP0103504);KNApSAcK:(4631);Natural Products:(UNPD49205);PubChem:(5280343 12305312 21600688 49849859 49849860 46906036 59574960 88462991 91069955 101792073 101792074 130367129);CHEBI:(57694 16243);PubChem class - bio and metabolites;KEGG:(C00389);PubChem class - safety and toxic;YMDB:(1777);Training Set;PubChem class - drug;Biocyc:(CPD3IU-9 CPD-520 CPD3IU-1)	255847294	303.05071	293.608125	1927_sirius_1977	1977
-4115	1	1	1	1	0.27624118788179053	-236.64233229131187	0.9999999999999999	171.50966535900878	C23H30O2	[M + H3N + H]+	OUSRURSEKXEDCJ	InChI=1S/C23H30O2/c1-3-5-6-7-8-10-20-11-15-21(16-12-20)23(24)25-22-17-13-19(9-4-2)14-18-22/h11-18H,3-10H2,1-2H3	4-Propylphenyl 4-heptylbenzoate	CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCC	8.19999981	3019413	PubChem:(3019413);NORMAN:(NS00038332)	262146	356.25881	565.626650390625	5735_sirius_6019	6019
-4116	1	1	1	1	0.2762364940665931	-102.31467611585013	0.9999999999999999	140.36158745096398	C18H16O4	[M + H]+	WSRLDSWEFRGFGG	InChI=1S/C18H16O4/c1-21-17-9-12(6-7-15(17)19)13-5-3-4-11-8-16(20)18(22-2)10-14(11)13/h3-10,19-20H,1-2H3	null	COC1=C(C=CC(=C1)C2=CC=CC3=CC(=C(C=C32)OC)O)O	3.6588273	""	COCONUT:(CNP0324743);Natural Products:(UNPD87179);SuperNatural:(SN00241949)	3178496	297.1127	629.806171875	7095_sirius_7506	7506
-4117	1	1	2	2	0.2761396189942834	-67.74667030405872	0.9999999999999999	181.48753753578606	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09689	573.347862432003	5870_sirius_6167	6167
-4118	1	1	1	1	0.276066028518192	-175.2191470435386	0.9999999999999999	84.57125450743183	C15H16N2O3	[M + H]+	DDRCIGNRLHTTIW	InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18)	Oprea1_095782	COC1=CC(=C(C=C1N)OC)NC(=O)C2=CC=CC=C2	2.0	80442	NORMAN:(NS00043993);PubChem class - safety and toxic;PubChem:(80442)	67371010	273.12389	284.0629296875	1791_sirius_1837	1837
-4119	1	1	1	1	0.27593389947991753	-544.8347919346369	0.9969849246231155	43.597537765023375	C36H37N3O6	[M + H]+	AGFHTNIIYCVXSL	InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)	null	C1CCOC2=CC=C(CC(NC(=O)C3=CC=C(N3)C(=O)CCC4=CC=C(C=C4)OC1)C(=O)NC(CC5=CC=CC=C5)C=O)C=C2	5.5999999	75202728;90176081;132565235	PubChem:(75202728 90176081 132565235);PubChem class - bio and metabolites	16777218	608.27653	664.468125	7677_sirius_8141	8141
-4120	1	1	1	1	0.2759245838835183	-341.82072835757293	0.9999999999999999	46.21675469240826	C25H33NO7	[M + H]+	SAANZVCQYKZGTF	InChI=1S/C25H33NO7/c1-32-23-13-16(4-7-21(23)29)2-5-18(27)15-19(28)6-3-17-12-22(30)25(31)24(14-17)33-20-8-10-26-11-9-20/h4,7,12-14,19-20,26,28-31H,2-3,5-6,8-11,15H2,1H3/p+1	null	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OC3CC[NH2+]CC3)O)O)O)O	0.0	""	COCONUT:(CNP0095790 CNP0230828);SuperNatural:(SN00175891)	3145728	460.23373	686.8480468749999	8248_sirius_8790	8790
-4121	1	1	1	1	0.275880548051619	-234.04056950312992	0.9999999999999999	49.27396146040111	C20H29NO3	[M + H]+	RIIYLNBWAREERF	InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)CCCCCCC=CC1=CC2=C(C=C1)OCO2	5.19999981	16122394	COCONUT:(CNP0299301);Natural Products:(UNPD55131);PubChem:(16122394);SuperNatural:(SN00159019);CHEBI:(70103);PubMed	3178594	332.2229	749.317739276886	9357_sirius_10003	10003
-4122	1	1	1	1	0.27581262447035215	-87.3878383053718	0.9999999999999999	88.1109094965105	C21H39NO3	[M + H]+	XGSLPUWYSJWLKG	InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)22-20(18-23)19-24/h6-7,9-10,20,23-24H,2-5,8,11-19H2,1H3,(H,22,25)	2-(Linoleoylamino)-1,3-propanediol	CCCCCC=CCC=CCCCCCCCC(=O)NC(CO)CO	5.0	194472;6443855	MeSH:(194472 6443855);PubChem:(194472 6443855);PubMed	70	354.30062	652.0440625	7514_sirius_7968	7968
-4123	1	1	1	1	0.2757746893134342	-69.215414105322	0.9999999999999999	192.92576118813153	C21H32O10	[M - H2O + H]+	HCLCMXGQPIHMSN	InChI=1S/C21H32O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,12-13,15-18,22-23,25-28H,7-10H2,1-3H3	null	CC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC2(C3(CC(CC2(OC3)C)O)C)O	-0.899999976	51136356;102114381	COCONUT:(CNP0086780);Training Set;PubChem:(51136356 102114381)	2113538	427.19712	208.9184375	925_sirius_951	951
-4124	1	1	1	1	0.27571276581646365	-236.18528366205064	0.9999999999999999	113.01405213481007	C15H19NO4	[M + Na]+	TZXHQWBYPAYWEV	InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2	4-(3,4-Methylenedioxyphenyl)-1-morpholino-3-buten-2-ol	C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O	1.20000005	47971;6434909;24840261	PubChem:(47971 6434909 24840261);PubChem class - safety and toxic	67108866	300.12125	419.571796875	3516_sirius_3631	3631
-4125	1	1	1	1	0.2756532208980677	-246.6407945454176	0.9999999999999999	152.3035740530505	C23H37NO2	[M - H2O + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	342.27932	923.6413636814872	11594_sirius_12440	12440
-4126	1	1	1	1	0.27559837191114445	-104.40796004791513	0.9999999999999999	45.33680170170143	C18H19NO4	[M + H]+	XEUJCUUVWDOVQY	InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)	3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide	COC1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C=C2)OC)OC	3.37440729	605620;5375226	COCONUT:(CNP0009479);Training Set;PubChem:(605620 5375226)	2113538	314.13922	226.51132623319737	1087_sirius_1117	1117
-4127	1	1	1	1	0.27549283848122935	-94.15309030234144	0.9999999999999999	56.94592172256039	C18H15NO4	[M + H]+	DCWZBQMWCAMEEF	InChI=1S/C18H15NO4/c1-21-13-6-4-5-9-10(13)7-12-15-11(18(20)19-12)8-14(22-2)17(23-3)16(9)15/h4-8H,1-3H3,(H,19,20)	null	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3OC)OC	3.20000005	10859838	COCONUT:(CNP0312639);Natural Products:(UNPD7096);PubChem:(10859838);SuperNatural:(SN00307774)	3178498	310.10787	572.0775	5838_sirius_6132	6132
-4128	1	1	1	1	0.2754902470780921	-246.20056579071303	0.9944723618090452	44.60827270321219	C33H42O11	[M + H3N + H]+	IUWWEQJUGXSBMF	InChI=1S/C33H42O11/c1-16-22(37)14-24(38)32(8)26(16)28(43-20(5)36)33(40)15-23(41-18(3)34)17(2)25(31(33,6)7)27(42-19(4)35)29(32)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3	null	CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)O)O)C)OC(=O)C4=CC=CC=C4)OC(=O)C	1.60000002	5321264	PubChem:(5321264);COCONUT:(CNP0239040)	2097154	632.30774	556.495	5584_sirius_5856	5856
-4129	1	1	2	2	0.2754720244231992	-51.09724530974903	0.9999999999999999	135.45959672030827	C22H26O6	[M + H]+	KMIKEENHZISTPD	InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3	null	CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC	5.18606234	""	COCONUT:(CNP0419087);Natural Products:(UNPD16680);SuperNatural:(SN00352603)	3178496	387.18106	746.489375	9299_sirius_9940	9940
-4130	1	1	1	1	0.2754425915557185	-109.46534565197982	0.9999999999999999	108.90850786540665	C11H8O4	[M + H]+	MZYWEENVJLHIQN	InChI=1S/C11H8O4/c1-14-8-3-2-4-9-10(8)11(13)7(5-12)6-15-9/h2-6H,1H3	null	COC1=CC=CC2=C1C(=O)C(=CO2)C=O	1.20000005	11252690	COCONUT:(CNP0051876);PubChem:(11252690);SuperNatural:(SN00030479);ZINC bio:(ZINC33495284);additional	3678210	205.04989	496.2011821746826	4503_sirius_4673	4673
-4131	1	1	1	1	0.2754366829460491	-96.68213892818501	0.9999999999999999	32.738686651663	C16H15NO3	[M + H]+	JNLQFMNPXWPCBR	InChI=1S/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)	Benzamide, N-[2-(4-methoxyphenyl)-2-oxoethyl]-	COC1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=CC=C2	2.53019595	12584427	COCONUT:(CNP0107503);KNApSAcK:(34332);Natural Products:(UNPD4025);PubChem:(12584427)	2129938	270.11276	470.6696875	4149_sirius_4294	4294
-4132	1	1	1	1	0.27538412638077936	-102.40189273838409	0.9999999999999999	47.82980512091946	C20H42O5	[M + H3N + H]+	WPMWEFXCIYCJSA	InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3	Dodecyltetraglycol	CCCCCCCCCCCCOCCOCCOCCOCCO	4.31169176	78933;101208025;100970417;100970418	NORMAN:(NS00013816);PubChem class - food;PubChem:(78933 101208025 100970417 100970418);PubChem class - bio and metabolites;MeSH:(78933);PubChem class - safety and toxic;PubMed;KEGG Mine	8808300614	380.33736	878.8803855007886	10939_sirius_11714	11714
-4133	1	1	1	1	0.2752018129887257	-5.01642389044206	0.9999999999999999	34.07141981809941	C42H80NO8P	[M + H]+	JFWZYNWHJJSDAY	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:2/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	52923153;52923154;134740797;134740798	COCONUT:(CNP0229783);HMDB:(8328);PubChem:(52923153 52923154 134740797 134740798);CHEBI:(89095);PubChem class - bio and metabolites;YMDB:(2067);Lipid:(PC 34:2)	4313907242	758.56965	958.5101014714222	12188_sirius_13096	13096
-4134	1	1	1	1	0.27513774206065944	-5.114795719209288	0.9999999999999999	37.04566006199322	C15H10O5	[M + H]+	KZNIFHPLKGYRTM	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	apigenin	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	2.23494625	5280443;12358401;12358402;25200950;101014859;101383057	HMDB:(2124);PubChem class - food;SuperNatural:(SN00005790);ZINC bio:(ZINC03871576);additional;HSDB:(520-36-5);MeSH:(5280443);Plantcyc:(A-DGAL-HEX-1:5_6:A CPD-431);PubMed;NORMAN:(NS00007770);COCONUT:(CNP0094170 CNP0251015);KNApSAcK:(3817);Natural Products:(UNPD48910);PubChem:(5280443 12358401 12358402 25200950 101014859 101383057);CHEBI:(58470 18388);PubChem class - bio and metabolites;KEGG:(C01477);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-431)	255781758	271.06054	453.432998046875	3941_sirius_4074	4074
-4135	1	1	1	1	0.2751123178172225	-207.44999217803155	0.9999999999999999	84.75367340927909	C20H29NO11	[M + H]+	FFFJTYFSJLXDJC	InChI=1S/C20H29NO11/c1-8-13(24)18(32-19-16(27)15(26)14(25)11(7-22)31-19)17(28)20(29-8)30-10-4-2-9(3-5-10)6-12(21)23/h2-5,8,11,13-20,22,24-28H,6-7H2,1H3,(H2,21,23)	null	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC(=O)N)O)OC3C(C(C(C(O3)CO)O)O)O)O	-2.04608107	101794624	MeSH:(101794624);PubChem:(101794624);PubMed	70	460.18192	417.91375	3506_sirius_3621	3621
-4136	1	1	1	1	0.2750935315797256	-191.4251810485016	0.9999999999999999	42.68578306243782	C17H27NO4	[M + H]+	BQIPXWYNLPYNHW	InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3	Turoptin	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	3.22163606	31477;57185490;73416484;86294915;86295060	HMDB:(15345);ZINC bio:(ZINC00000494 ZINC00389149);additional;MeSH:(31477);PubMed;NORMAN:(NS00004058);COCONUT:(CNP0021710);PubChem:(31477 57185490 73416484 86294915 86295060);CHEBI:(6897);PubChem class - bio and metabolites;KEGG:(C07915);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349038	310.20206	414.58295898437495	3482_sirius_3597	3597
-4137	1	1	1	1	0.2749992052018494	-13.149872285764854	0.9999999999999999	24.943150691929723	C44H82NO8P	[M + H]+	FHYXYDNOQOCPNC	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,42H,6-7,9,11-13,15,17-19,22-41H2,1-5H3/p+1	2-[[3-hexadecanoyloxy-2-[(11E,14E,17E)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCC=CCC	13.3999996	5313212;14818930;14818931;14818932;129626643;129626644	PubChem:(5313212 14818930 14818931 14818932 129626643 129626644);CHEBI:(137411);Lipid:(PC 36:3)	4294967330	784.58596	980.024375	12455_sirius_13399	13399
-4138	1	1	1	1	0.27497554867194635	-299.92285122095603	0.9999999999999999	22.028358821876488	C29H30N2O5	[M + Na]+	XMNDUVZDZIQHTG	InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3	1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O	4.5	3266496;4679937;5777356;6184079;40909703;40909705;98324479;98324481	PubChem:(3266496 4679937 5777356 6184079 40909703 40909705 98324479 98324481);PubChem class - safety and toxic	67108866	509.20536	647.96	7440_sirius_7889	7889
-4139	1	1	1	1	0.27454368257097916	-13.354539955206674	0.9999999999999999	4038.7085286739652	C26H52NO7P	[M + H]+	YAMUFBLWGFFICM	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1	Lysolecithin	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	5.80000019	440164;3082003;6030826;5280634;5313986;5313987;5313988;6449974;10075405;10075406;16081932;24779466;57369594;57369595;71309832;71309833;88895073;117064622;117064623;118976075;131707439;131707440	HMDB:(2815);SuperNatural:(SN00036456 SN00036457);ZINC bio:(ZINC08218947 ZINC08218951);additional;MeSH:(440164 5313988 6449974 16081932);PubMed;COCONUT:(CNP0152025);Natural Products:(UNPD65944);PubChem:(440164 3082003 6030826 5280634 5313986 5313987 5313988 6449974 10075405 10075406 16081932 24779466 57369594 57369595 71309832 71309833 88895073 117064622 117064623 118976075 131707439 131707440);CHEBI:(72589 28610);PubChem class - bio and metabolites;KEGG:(C03916);YMDB:(1190 1810);Training Set;Biocyc:(CPD-8346)	20572526	522.35638	783.6974930535232	9792_sirius_10482	10482
-4140	1	1	1	1	0.2745168821190883	-3.6748257252189998	0.9999999999999999	37.30838986536761	C42H80NO8P	[M + H]+	JLPULHDHAOZNQI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	bmse001027	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	122218;122219;446962;6021688;5287971;5289212;5313188;5313189;5313190;5313191;6438359;14389437;16213884;46931123;46936342;46936343;53962048;53962049;87506244;87506245;124586127;131705014;131705015;131706484	HMDB:(7973);PubChem class - food;SuperNatural:(SN00358385);additional;MeSH:(446962 5287971 5313188 6438359 16213884);Plantcyc:(CPD-8158);PubMed;Lipid:(PC 34:2);COCONUT:(CNP0017699 CNP0350811 CNP0398442);Natural Products:(UNPD68627);PubChem:(122218 122219 446962 6021688 5287971 5289212 5313188 5313189 5313190 5313191 6438359 14389437 16213884 46931123 46936342 46936343 53962048 53962049 87506244 87506245 124586127 131705014 131705015 131706484);CHEBI:(73002 60475);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(1845);Training Set;PubChem class - drug;Biocyc:(CPD-8158)	4550543470	758.56989	981.0881251100978	12494_sirius_13446	13446
-4141	1	1	3	3	0.2744881725230247	-31.49638113282519	0.9999999999999999	80.80475944799642	C23H28O8	[M - H4O2 + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	397.16522	513.1600000000001	4744_sirius_4937	4937
-4142	1	1	1	1	0.2744633553393011	-36.59085008873564	0.9999999999999999	57.2258449461822	C19H23NO3	[M + H]+	DLDZDBDYUZLISX	InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3	12-O-methyl-N''-methylcoclaurine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)O)OC	3.4000001	177088;3014795;21149356;131858197	COCONUT:(CNP0220881);Natural Products:(UNPD107490 UNPD114406);PubChem:(177088 3014795 21149356 131858197);SuperNatural:(SN00364048 SN00382684);PubMed;KEGG Mine	8593113154	314.17601	247.965	1298_sirius_1332	1332
-4143	1	1	1	1	0.27431179803700806	-390.27591644572425	0.0	46.81173951221588	C33H38N2O9	[M + H]+	PDIBFIAKLCTGGD	InChI=1S/C33H38N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-14,22,24,27-28,31,34H,9-10,15-16H2,1-6H3	null	COC1C(C=C2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	3.9689939	""	COCONUT:(CNP0277769);Natural Products:(UNPD6910)	2129920	607.26585	598.33515625	6346_sirius_6690	6690
-4144	1	1	1	1	0.27427951399702133	-178.50120253401704	0.9994974874371858	28.272522368701132	C20H21NO5	[M + H]+	XKWJDLVBBYZLBF	InChI=1S/C20H21NO5/c1-21-6-5-12-8-17-18(25-10-24-17)9-14(12)15(21)7-13-3-4-16-20(19(13)22-2)26-11-23-16/h3-4,8-9,15H,5-7,10-11H2,1-2H3	null	CN1CCC2=CC3=C(C=C2C1CC4=C(C5=C(C=C4)OCO5)OC)OCO3	3.4000001	11131999	COCONUT:(CNP0390486);Natural Products:(UNPD47921 UNPD80922);PubChem:(11131999);SuperNatural:(SN00396763 SN00364577)	3178498	356.15006	223.22787475585938	1048_sirius_1078	1078
-4145	1	1	1	1	0.27422116775581223	-128.5403680748534	0.9999999999999999	67.62032813446294	C16H15NO6	[M + H]+	AYCPYUDKRBDMNX	InChI=1S/C16H15NO6/c1-22-14-6-4-10(18)8-11(14)15(20)17-12-5-3-9(7-13(12)19)16(21)23-2/h3-8,18-19H,1-2H3,(H,17,20)	null	COC1=C(C=C(C=C1)O)C(=O)NC2=C(C=C(C=C2)C(=O)OC)O	1.89999998	101472881	COCONUT:(CNP0200154);Natural Products:(UNPD182846);PubChem:(101472881);SuperNatural:(SN00286903)	3178498	318.09778	252.5825	1347_sirius_1381	1381
-4146	1	1	1	1	0.2742003429866676	-308.01667395416797	0.0	70.85972576257213	C25H29NO6	[M + H]+	XJETUKXZMGLIOC	InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3	4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C	3.9000001	3148763;5768420;16429014;25768310;25768311	PubChem:(3148763 5768420 16429014 25768310 25768311);PubChem class - safety and toxic	67108866	440.20779	500.598515625	4563_sirius_4743	4743
-4147	1	1	1	1	0.27420031375072873	-45.05001847510576	0.9999999999999999	92.9736554695723	C28H32O15	[M + H]+	XSAFLFYGYGKUKQ	InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3	Isospinosin	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.10000002	11801844;44258332	COCONUT:(CNP0143613 CNP0377660);KNApSAcK:(6275);Natural Products:(UNPD345);PubChem:(11801844 44258332);SuperNatural:(SN00177465);KEGG:(C17837)	3178770	609.18189	343.9288330078125	2685_sirius_2764	2764
-4148	1	1	1	1	0.2741834680152325	-48.27458486383411	0.9999999999999999	89.45715329697246	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10192	513.1524999999999	4734_sirius_4927	4927
-4149	1	1	3	3	0.2741758466786729	-204.6843841592609	0.9999999999999999	209.13531208751934	C17H29NO	[M - H2O + H]+	DROLRDZYPMOKLM	InChI=1S/C17H29NO/c1-11(2)13-5-6-17(4)12(3)14-9-18(7-8-19)10-15(17)16(13)14/h11,13-16,19H,3,5-10H2,1-2,4H3	2-[(4S,4aS,5S,8S,8aR)-8-methyl-9-methylidene-5-(propan-2-yl)octahydro-4,8-methanoisoquinolin-2(1H)-yl]ethanol	CC(C)C1CCC2(C3C1C(C2=C)CN(C3)CCO)C	3.20000005	181648;3037432;14502745;101821329	COCONUT:(CNP0406184);KNApSAcK:(24005);Natural Products:(UNPD173869);PubChem:(181648 3037432 14502745 101821329)	2129938	246.22194	830.9479499829002	10310_sirius_11046	11046
-4150	1	1	1	2	0.2741584147615719	-198.0596955611595	0.9999999999999999	85.01738235916874	C17H28O10	[M + H3N + H]+	KMOSPRQCWLIEEG	InChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)	null	CC1(C(CC(=O)O1)C(C)(C)OC2C(C(C(C(O2)CO)O)O)O)CCC(=O)O	-1.06596911	""	COCONUT:(CNP0225574);Natural Products:(UNPD179930);SuperNatural:(SN00375530)	3178496	410.20311	311.0097955260426	2218_sirius_2276	2276
-4151	1	1	1	1	0.27415061742643493	-157.9699243636641	0.9989949748743717	36.52787247638659	C17H23NO5	[M - H2O + H]+	OTBKATNIYSZVJP	InChI=1S/C17H23NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h10-11H,4-9H2,1-3H3	1-[3-(3,4,5-Trimethoxyphenyl)propionyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CCCCC2=O	1.70000005	53440296	COCONUT:(CNP0386980);PubChem:(53440296);SuperNatural:(SN00143557);PubMed	3145794	304.15505	425.94375	3579_sirius_3694	3694
-4152	1	1	1	1	0.27406051004611603	-63.581050542723744	0.9999999999999999	57.63064655863236	C20H22O4	[M + H]+	ASUIJWWJFVZGGG	InChI=1S/C20H22O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h4,6-7,9-11,13,21H,1,5,8,12H2,2-3H3	null	CC(CC1=CC2=C(C=C1)OCO2)C3=C(C(=CC(=C3)CC=C)OC)O	5.0	51136489;52316240;52316241	COCONUT:(CNP0297868);Training Set;PubChem:(51136489 52316240 52316241);SuperNatural:(SN00039100 SN00039101);ZINC bio:(ZINC49181115 ZINC49181118)	3170306	327.16	693.677265625	8344_sirius_8897	8897
-4153	1	1	1	1	0.274003897872417	-54.88549491166834	0.9999999999999999	34.444345516222775	C16H15NO2	[M + H]+	ISBOAERTDPBEOC	InChI=1S/C16H15NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)	N-(1-oxo-1-phenylpropan-2-yl)benzamide	CC(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.0	2751580;7054941;7054942;71360103;135050800;135050819	COCONUT:(CNP0158755);PubChem:(2751580 7054941 7054942 71360103 135050800 135050819);SuperNatural:(SN00125157 SN00125158);ZINC bio:(ZINC03846885 ZINC03846886)	3153922	254.11755	588.0744140625	6203_sirius_6539	6539
-4154	1	1	1	2	0.2739585688715929	-228.71689513874756	0.9708542713567839	39.2980680485135	C25H24N2O6	[M + H]+	SFGSCFYUQRWURV	InChI=1S/C25H24N2O6/c1-4-32-23-15-17(16-26-27-24(28)18-6-10-20(30-2)11-7-18)5-14-22(23)33-25(29)19-8-12-21(31-3)13-9-19/h5-16H,4H2,1-3H3,(H,27,28)	null	CCOC1=C(C=CC(=C1)C=NNC(=O)C2=CC=C(C=C2)OC)OC(=O)C3=CC=C(C=C3)OC	4.5	51060204;75609581;92216638	PubChem:(51060204 75609581 92216638);PubChem class - safety and toxic	67108866	449.17109	343.601494140625	2666_sirius_2745	2745
-4155	1	1	1	1	0.273951952692005	-15.277261518957685	0.9999999999999999	80.38391194749849	C27H30O14	[M + H]+	SLVXPCHHHTVCHF	InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2	null	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	-1.89999998	44715503;102275667	COCONUT:(CNP0269376);HMDB:(127064);Natural Products:(UNPD31912);PubChem:(44715503 102275667);SuperNatural:(SN00039826 SN00039829 SN00039828 SN00039827);ZINC bio:(ZINC67903206 ZINC67903208 ZINC67903210 ZINC67903212);additional;PubChem class - bio and metabolites;Training Set	20504586	579.17153	348.59000000000003	2734_sirius_2814	2814
-4156	1	1	1	1	0.2739318237280734	-103.6308364428965	0.9999999999999999	151.74579395130124	C24H28O8	[M - H2O + H]+	SDLRHFQILAEGGK	InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC	4.30000019	10003571	COCONUT:(CNP0116138);Natural Products:(UNPD23116);PubChem:(10003571);SuperNatural:(SN00354586);MeSH:(10003571);PubMed	3178566	427.17562	667.7809374999999	7782_sirius_8258	8258
-4157	1	1	1	1	0.27382879134842797	-430.7808671505921	0.9999999999999999	73.39745513579678	C27H41NO4	[M + H]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	444.31161	909.6750000000001	11361_sirius_12175	12175
-4158	1	1	3	3	0.27380205993407614	-49.903388930975666	0.9999999999999999	121.10914635366314	C22H28O6	[M - H4O2 + H]+	AYWPHVUFQNWITL	InChI=1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3	(+)-Lariciresinol Dimethyl Ether	COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC)OC)OC	3.0999999	181325;14237703;101187857	COCONUT:(CNP0303070);KNApSAcK:(30639);Natural Products:(UNPD5948);PubChem:(181325 14237703 101187857);SuperNatural:(SN00380519);PubMed	3178578	353.1749	632.179267578125	7100_sirius_7513	7513
-4159	1	1	1	1	0.27377844153423037	-24.023834261810688	0.9999999999999999	54.71123969008947	C26H28O14	[M + H]+	DQBVFTJNUYZVQL	InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3	Lepidoside	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	-0.5	14334872;44258931;57401109;56776228;93472723;93472725;93472726;93472727;101538860;124870836;124870837;124870838;124870839;132524451	COCONUT:(CNP0329072);KNApSAcK:(5176);Natural Products:(UNPD24254 UNPD6922 UNPD102801 UNPD111984);PubChem:(14334872 44258931 57401109 56776228 93472723 93472725 93472726 93472727 101538860 124870836 124870837 124870838 124870839 132524451);SuperNatural:(SN00038576 SN00245318 SN00038578 SN00038577 SN00040238 SN00038575);CHEBI:(68878 139465);ZINC bio:(ZINC38139524 ZINC38139526 ZINC38139528 ZINC38139530 ZINC67910907);additional;Training Set;PubMed	3727474	565.15621	326.08882359385495	2451_sirius_2523	2523
-4160	1	1	1	1	0.2737485522244973	-86.27621303099043	0.9999999999999999	47.958154608517916	C19H15NO4	[M + H]+	LXDREMZQGAILJU	InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3	15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaene	COC1=C(C=C2C3=C(C4=CC5=C(C=C4C3)OCO5)N=CC2=C1)OC	3.5	5287652;5287653	COCONUT:(CNP0020240);MeSH:(5287652);PubChem:(5287652 5287653);PubMed;PubChem class - bio and metabolites	18874438	322.10807	546.1025	5387_sirius_5629	5629
-4161	1	1	1	2	0.27370826887187505	-351.58195281499513	0.9341708542713569	47.61807849193021	C28H28N2O8	[M + H]+	AHQZYLFYRVGAFJ	InChI=1S/C28H28N2O8/c1-14-10-23(32)30-20-12-16(6-7-17(14)20)29-24(33)13-19(25-21(31)11-15(2)38-28(25)34)18-8-9-22(35-3)27(37-5)26(18)36-4/h6-12,19,31H,13H2,1-5H3,(H,29,33)(H,30,32)	null	CC1=CC(=O)NC2=C1C=CC(=C2)NC(=O)CC(C3=C(C(=C(C=C3)OC)OC)OC)C4=C(C=C(OC4=O)C)O	2.29999995	125428219;125428220;129894946	PubChem:(125428219 125428220 129894946);COCONUT:(CNP0389675)	2097154	521.19262	433.005	3644_sirius_3761	3761
-4162	1	2	2	4	0.27364151634102474	-181.44249460671844	0.6703517587939699	58.023260223738866	C24H34O9	[M + H3N + H]+	QYTKAFJQFSCQPU	InChI=1S/C24H34O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,16-20,27,29-30H,7-8H2,1-6H3	null	CC1C(=O)OC2C1(C(C3C(C=CC(C3(C)O)O)(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)O	0.699999988	21775102	COCONUT:(CNP0146024);Natural Products:(UNPD185582);PubChem:(21775102);SuperNatural:(SN00277893);KEGG Mine	8593113090	484.25491	502.654921875	4579_sirius_4759	4759
-4163	1	1	1	1	0.27361993875732216	-282.72633263043843	0.9999999999999999	11.693384679996678	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26274	690.5684375	8294_sirius_8840	8840
-4164	1	2	1	2	0.27357808869197076	-264.3806964387694	0.015577889447236181	55.22762242068252	C21H23N5O5	[M + H]+	MLXQARHRKYNZFG	InChI=1S/C21H23N5O5/c1-30-17-9-15-16(10-18(17)31-2)25-13-26(21(15)29)12-20(28)23-8-5-19(27)24-11-14-3-6-22-7-4-14/h3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,23,28)(H,24,27)	null	COC1=C(C=C2C(=C1)C(=O)N(C=N2)CC(=O)NCCC(=O)NCC3=CC=NC=C3)OC	-0.200000003	29148534	COCONUT:(CNP0385986);PubChem:(29148534);SuperNatural:(SN00098087);ZINC bio:(ZINC20763593)	3153922	426.1769	383.91312500000004	3134_sirius_3226	3226
-4165	1	1	1	1	0.27340729882750564	-77.56627492788346	0.9999999999999999	103.96705114726744	C15H12O4	[M + H]+	FTCCLANRGJOUKX	InChI=1S/C15H12O4/c1-17-9-3-5-11-12-6-4-10(18-2)8-14(12)19-15(16)13(11)7-9/h3-8H,1-2H3	Oprea1_498482	COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)OC2=O	3.0	800988	COCONUT:(CNP0349838);PubChem:(800988);SuperNatural:(SN00044773);ZINC bio:(ZINC00307929);additional;Training Set;PubMed	3694658	257.08082	672.7725	7931_sirius_8427	8427
-4166	1	1	1	1	0.27334741946447827	-30.720623409513994	0.9999999999999999	246.06044418830962	C12H16O3	[M + H]+	BWDCJRUCCWZCIY	InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3	Benzene, 1,2,3-trimethoxy-4-(1-propenyl)-	CC=CC1=C(C(=C(C=C1)OC)OC)OC	2.79220057	157738;6440665;20839497	COCONUT:(CNP0265837);Natural Products:(UNPD140184);PubChem:(157738 6440665 20839497);PubMed;ZINC bio:(ZINC05132934)	2138178	209.11738	674.19201171875	7977_sirius_8481	8481
-4167	1	4	1	5	0.27334347225325684	-804.248933423204	0.01457286432160804	62.02417494168675	C30H40N3O12P	[M + H]+	DHSNAZUNWGTSHK	InChI=1S/C30H40N3O12P/c1-28-8-5-16(34)11-15(28)3-4-17-18-6-9-30(21(36)14-44-46(40,41)42,29(18,2)12-19(35)23(17)28)43-13-20-24(37)25(38)26(45-20)33-10-7-22(31)32-27(33)39/h7,10-11,17-18,20,23-26,37-38H,3-6,8-9,12-14H2,1-2H3,(H2,31,32,39)(H2,40,41,42)	Cortisone-4-ara-C	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)COP(=O)(O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)C	-2.5	126641	MeSH:(126641);PubChem:(126641);PubMed	70	666.24105	182.865	723_sirius_743	743
-4168	1	1	1	1	0.2733424795568712	-142.97933929804537	0.9999999999999999	90.04318223739125	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23832	809.6755920410156	10055_sirius_10770	10770
-4169	1	1	1	1	0.27326744452653506	-19.672215305769512	0.9999999999999999	50.186663516625785	C27H30O17	[M + Na]+	RPVIQWDFJPYNJM	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2	Quercetin-3,4''-diglucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.39999998	5320835;11215769;22630387;44259154;90949008	HMDB:(37363);SuperNatural:(SN00245584 SN00039489 SN00262848 SN00168183);ZINC bio:(ZINC49781425);additional;MeSH:(5320835);Plantcyc:(CPD-14753);PubMed;COCONUT:(CNP0301186);KNApSAcK:(5436);Natural Products:(UNPD97074 UNPD197040 UNPD19748);PubChem:(5320835 11215769 22630387 44259154 90949008);CHEBI:(131498);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14753)	20637822	649.13803	278.49687500000005	1697_sirius_1739	1739
-4170	1	1	3	3	0.2732395432133153	-58.01614337554356	0.9999999999999999	115.00321668030608	C29H50O3	[M - H2O + H]+	URYLCCKXLNXSRS	InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3	13''-OH-alpha-tocopherol	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)CO)C(=C1O)C)C	9.30000019	45479210;53481465	COCONUT:(CNP0317245);HMDB:(12559);PubChem:(45479210 53481465);CHEBI:(84962);PubChem class - bio and metabolites;Plantcyc:(CPD-11960);PubMed;Biocyc:(CPD-11960);KEGG Mine	8608942186	429.37342	893.4857575539426	11134_sirius_11921	11921
-4171	1	2	1	2	0.2732265258298693	-140.543875923298	0.2547738693467337	31.190271969978827	C26H34O10	[M + H3N + H]+	YDHQHTFZZHKFCK	InChI=1S/C26H34O10/c1-12-13(2)25(36-24(12)14-5-7-16(28)18(9-14)32-3)15-6-8-17(19(10-15)33-4)34-26-23(31)22(30)21(29)20(11-27)35-26/h5-10,12-13,20-31H,11H2,1-4H3	null	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C	1.83894265	""	COCONUT:(CNP0126166);Natural Products:(UNPD227756 UNPD210920 UNPD229902)	2129920	524.24968	516.44609375	4797_sirius_4998	4998
-4172	1	1	1	1	0.2731626193324074	-81.92193134621846	0.9999999999999999	55.686055004969155	C17H13NO4	[M + H]+	PHKYZFGDNGACRM	InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20)	Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2,3-dimethoxy-	COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O	2.9000001	14039008	COCONUT:(CNP0275907);HMDB:(38583);Natural Products:(UNPD43761);PubChem:(14039008);SuperNatural:(SN00021049);ZINC bio:(ZINC14779271);additional;PubChem class - bio and metabolites;Training Set	20504586	296.09234	541.9582083983946	5317_sirius_5556	5556
-4173	1	1	1	1	0.2731502835791042	-268.5235448034897	0.9999999999999999	135.3397660965748	C26H39NO	[M + H]+	BFMJDTYVYKLZHE	InChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h5,15,17,20-24,27H,6-14H2,1-4H3	null	CC1=CCC(N1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	6.11955214	""	COCONUT:(CNP0213329);Natural Products:(UNPD188281);SuperNatural:(SN00366714)	3178496	382.31115	980.2574999999999	12472_sirius_13419	13419
-4174	1	1	1	3	0.2731018112539732	-283.0909495309692	0.834673366834171	58.13371925286276	C23H37NO9	[M + H]+	LSOOKZNJSRIBDY	InChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)NCC(OC)OC)C	2.0999999	4838386;16403887;44713133;95372701;95796328;98138188;98138189;125113504;125113505;125113506;126505215	COCONUT:(CNP0408932);PubChem:(4838386 16403887 44713133 95372701 95796328 98138188 98138189 125113504 125113505 125113506 126505215);SuperNatural:(SN00112955 SN00109530);ZINC bio:(ZINC70699614 ZINC72332916)	3153922	472.25451	325.804375	2434_sirius_2506	2506
-4175	1	1	1	1	0.27309437070335796	-41.52592919809462	0.9999999999999999	78.53504993020641	C17H26O10	[M + H3N + H]+	VQXHZMYMVDMDBY	InChI=1S/C17H26O10/c1-24-9-4-3-8(5-10(9)25-2)13(20)11(6-18)26-17-16(23)15(22)14(21)12(7-19)27-17/h3-5,11-23H,6-7H2,1-2H3	null	COC1=C(C=C(C=C1)C(C(CO)OC2C(C(C(C(O2)CO)O)O)O)O)OC	-1.89999998	101159014	COCONUT:(CNP0293934);Natural Products:(UNPD140208);PubChem:(101159014)	2129922	408.18732	192.759375	768_sirius_788	788
-4176	1	1	1	1	0.27297542949436326	-164.9197005285983	0.9999999999999999	67.03282754486504	C27H28O14	[M + H]+	KXALSSRTJSXPSV	InChI=1S/C27H28O14/c1-37-14-8-15(40-27-22(34)19(31)21(33)25(41-27)26(35)36)16-11(28)7-13(10-5-3-2-4-6-10)39-23(16)17(14)24-20(32)18(30)12(29)9-38-24/h2-8,12,18-22,24-25,27,29-34H,9H2,1H3,(H,35,36)	null	COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)C5C(C(C(CO5)O)O)O	-1.20000005	131833623	HMDB:(127259);PubChem:(131833623);PubChem class - bio and metabolites	16777226	577.15581	327.13626953125	2459_sirius_2531	2531
-4177	1	1	1	1	0.27293788661236357	-254.08652362917272	0.9999999999999999	47.631285010958756	C24H32O9	[M - H2O + H]+	UDNVBKBWANAIGZ	InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3	2-[4-[(2R,3S)-3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)CO)OC)CCCO	1.10000002	11081087;14524442;71591634	COCONUT:(CNP0219216);Natural Products:(UNPD80360 UNPD131223);PubChem:(11081087 14524442 71591634);SuperNatural:(SN00285382 SN00362295)	3178498	447.20194	415.23125	3492_sirius_3607	3607
-4178	1	1	1	5	0.27263945859492494	-540.7007112314723	0.5577889447236182	37.965461922211325	C32H38N2O11	[M + Na]+	TVLMOIIQVIZSBZ	InChI=1S/C32H38N2O11/c1-15(2)8-9-17-12-18(10-11-22(17)40-6)28(37)34-20-13-19-21(35)14-23(16(3)25(19)43-29(20)38)42-30-24(36)26(44-31(33)39)27(41-7)32(4,5)45-30/h8,10-14,24,26-27,30,35-36H,9H2,1-7H3,(H2,33,39)(H,34,37)	null	CC1=C(C=C(C2=C1OC(=O)C(=C2)NC(=O)C3=CC(=C(C=C3)OC)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	3.96378994	""	COCONUT:(CNP0258035)	2097152	649.23708	440.11125	3756_sirius_3876	3876
-4179	1	1	1	1	0.2726369794138589	-4.657873276970586	0.9999999999999999	32.088134725030116	C42H80NO8P	[M + H]+	JFWZYNWHJJSDAY	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:2/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	52923153;52923154;134740797;134740798	COCONUT:(CNP0229783);HMDB:(8328);PubChem:(52923153 52923154 134740797 134740798);CHEBI:(89095);PubChem class - bio and metabolites;YMDB:(2067);Lipid:(PC 34:2)	4313907242	758.56998	979.0603177655954	12444_sirius_13384	13384
-4180	1	1	1	1	0.2726247526257145	-207.85068804527646	0.7914572864321608	63.57062184013128	C27H38O17	[M + H3N + H]+	RQVBMXFXRQCBMK	InChI=1S/C27H38O17/c28-8-13-17(32)20(35)22(37)25(40-13)42-23-21(36)18(33)14(9-29)41-26(23)44-27(24(38)19(34)15(10-30)43-27)11-39-16(31)7-6-12-4-2-1-3-5-12/h1-7,13-15,17-26,28-30,32-38H,8-11H2	null	C1=CC=C(C=C1)C=CC(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O	-3.75790238	56776358	COCONUT:(CNP0062898);PubChem:(56776358);SuperNatural:(SN00041006 SN00041005 SN00041008 SN00041007);ZINC bio:(ZINC67912896 ZINC67912899 ZINC67912902 ZINC67912904)	3153922	652.24546	309.54875000000004	2199_sirius_2256	2256
-4181	1	1	1	1	0.27234871791116966	-27.921076717684493	0.9999999999999999	77.04245437892469	C30H24O12	[M + H]+	NSEWTSAADLNHNH	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2	Procyanidin A2	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O	2.4000001	124025;5089889;5281710;6325839;9872976;9877144;9938091;13556387;10415767;15983788;44566944;44460468;59904192;71511193;71012040;71122402;76955682;89909462;101165393;101181684;101693861;101376376;101488387;122400215;122400216;124143697;124164735;134715108;138112434;137706060;138857802	HMDB:(37655 37656 37657 38716);SuperNatural:(SN00168138 SN00356828 SN00399648 SN00374365 SN00236485 SN00305557 SN00392868 SN00384284);additional;MeSH:(124025 5281710 6325839 9872976 44460468 134715108 137706060 138112434 138857802);PubMed;COCONUT:(CNP0165094);KNApSAcK:(2934);Natural Products:(UNPD65325 UNPD152515 UNPD121397 UNPD102575 UNPD140356 UNPD22343 UNPD89300 UNPD53748 UNPD125398);PubChem:(124025 5089889 5281710 6325839 9872976 9877144 9938091 13556387 10415767 15983788 44566944 44460468 59904192 71511193 71012040 71122402 76955682 89909462 101165393 101181684 101693861 101376376 101488387 122400215 122400216 124143697 124164735 134715108 138112434 137706060 138857802);CHEBI:(28472);PubChem class - bio and metabolites;KEGG:(C10237);Training Set	20496766	577.13526	299.0075	2041_sirius_2096	2096
-4182	1	1	1	1	0.2723281231895111	-187.59914182921133	0.9999999999999999	112.6432324533064	C10H15N3O6	[M + H]+	YXSBLRFKWAILDH	InChI=1S/C10H15N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)	null	C=C(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	-4.19999981	129844003	EcoCyc Mine;MeSH:(129844003);PubChem:(129844003);PubMed	17179869254	274.10377	62.34	200_sirius_208	208
-4183	1	1	1	1	0.2722914313718001	-317.01149621835856	0.9999999999999999	38.531941271571725	C30H27N3O5	[M + H]+	QLQRWPUYAJWMSG	InChI=1S/C30H27N3O5/c1-3-37-24-14-11-22(12-15-24)30(36)38-27-16-13-21-8-4-5-10-25(21)26(27)18-32-33-28(34)19-31-29(35)23-9-6-7-20(2)17-23/h4-18H,3,19H2,1-2H3,(H,31,35)(H,33,34)	[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate	CCOC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)C=NNC(=O)CNC(=O)C4=CC=CC(=C4)C	5.5	3858201;5941090;9639193	PubChem:(3858201 5941090 9639193);PubChem class - safety and toxic	67108866	510.20307	561.7225	5683_sirius_5960	5960
-4184	1	1	2	2	0.27227935976608414	-215.09065496199153	0.1206030150753769	64.49794516669063	C20H25NO5	[M + H]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	360.18018	472.310625	4176_sirius_4325	4325
-4185	1	2	1	1	0.27226057996800607	-49.25118550709181	5.025125628140704E-4	37.98461858463208	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37973	966.32	12243_sirius_13158	13158
-4186	1	1	1	1	0.2722581490429871	-144.70367154132242	0.9999999999999999	63.58587592758424	C17H21NO2	[M + Na]+	KNWOMWABRWXHET	InChI=1S/C17H21NO2/c1-20-17(19)15-12-18(11-13-7-3-2-4-8-13)16-10-6-5-9-14(15)16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3	null	COC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3	4.19999981	124518894	NORMAN:(NS00017677);COCONUT:(CNP0349942);Training Set;PubChem:(124518894);additional	2899970	294.14704	527.7933593749999	5001_sirius_5211	5211
-4187	1	1	3	3	0.2722414463800053	-56.68115891201835	0.9999999999999999	100.6680384919273	C27H30O17	[M - H2O + H]+	VMOKZQAQPBUNRW	InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2	Linocinamarin	C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-1.39999998	5491604;14375133;71430866	COCONUT:(CNP0137077);HMDB:(40371);Natural Products:(UNPD195167);PubChem:(5491604 14375133 71430866);SuperNatural:(SN00320963);additional;PubChem class - bio and metabolites;Training Set;PubMed	20496458	609.14575	266.79492919921876	1544_sirius_1583	1583
-4188	1	1	1	1	0.2722057711088793	-127.23082000564426	0.9994974874371858	53.01136447531768	C16H17NO4	[M - H2O + H]+	DZLDMWHRLSFSIJ	InChI=1S/C16H17NO4/c1-19-13-7-4-11(5-8-13)16(18)17-12-6-9-14(20-2)15(10-12)21-3/h4-10H,1-3H3,(H,17,18)	Oprea1_229291	COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)OC	2.87900567	755237	PubChem:(755237);PubMed;CHEBI:(113102)	98	270.11303	359.05875	2864_sirius_2949	2949
-4189	1	1	1	2	0.27214839144212	-465.31842732762465	0.9321608040201005	40.9552837768428	C30H39NO12	[M + H]+	BFLJGTIIUJCAOQ	InChI=1S/C30H39NO12/c1-40-28(39)22-16-41-29(43-30-26(36)25(35)24(34)23(15-33)42-30)21(12-17-5-3-2-4-6-17)20(22)8-7-18-11-19(27(37)38)14-31(13-18)9-10-32/h7-8,11-14,16,20-21,23-26,29-30,32-36H,2-6,9-10,15H2,1H3	null	COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCO)C(=O)[O-])C=C3CCCCC3)OC4C(C(C(C(O4)CO)O)O)O	1.09087777	""	COCONUT:(CNP0096315);SuperNatural:(SN00165529)	3145728	606.25541	261.90250000000003	1454_sirius_1492	1492
-4190	1	1	1	1	0.2720743501965907	-345.84758641424145	0.0	90.70558526196209	C17H27N3O3	[M + Na]+	UEPWZVGKXBJMAZ	InChI=1S/C17H27N3O3/c1-19-6-8-20(9-7-19)11-16-17(22)14(12-23-16)18-10-13-4-2-3-5-15(13)21/h2-5,14,16-18,21-22H,6-12H2,1H3	null	CN1CCN(CC1)CC2C(C(CO2)NCC3=CC=CC=C3O)O	-0.100000001	125417775	PubChem:(125417775);COCONUT:(CNP0141630)	2097154	344.19417	711.9725000000001	8732_sirius_9314	9314
-4191	1	1	1	1	0.2720315490405372	-260.0273327443096	0.9999999999999999	72.11634830622887	C15H15NO6	[M + H]+	AGWBTFOIAUGNNH	InChI=1S/C15H15NO6/c1-21-12(17)8-7-11(15(20)22-2)16-13(18)9-5-3-4-6-10(9)14(16)19/h3-6,11H,7-8H2,1-2H3	N-Phthalyl-L-glutamic acid dimethyl ester	COC(=O)CCC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O	1.0	208874;272791;10733362	PubChem:(208874 272791 10733362);PubChem class - safety and toxic	67108866	306.09782	442.14984375	3797_sirius_3921	3921
-4192	1	1	1	1	0.27199698434345254	-2.882379430856115	0.9999999999999999	45.9859161651456	C42H82NO8P	[M + H]+	WSBNPWBHAOQZJF	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:1/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.6999998	52923093;52923094;134776934;134776935	COCONUT:(CNP0084364);HMDB:(8295);PubChem:(52923093 52923094 134776934 134776935);CHEBI:(89399);PubChem class - bio and metabolites;YMDB:(2050);Lipid:(PC 34:1)	4313907242	760.58171	931.34384765625	11746_sirius_12605	12605
-4193	1	2	1	2	0.27195261579813274	-377.25762538199047	0.010050251256281407	18.84203312003416	C25H46N8O7	[M + Na]+	IARUETPWBSYXJQ	InChI=1S/C25H46N8O7/c1-13(2)11-16(24(39)40)30-21(36)17(12-34)31-22(37)18-8-6-10-33(18)23(38)19(14(3)4)32-20(35)15(26)7-5-9-29-25(27)28/h13-19,34H,5-12,26H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)(H,39,40)(H4,27,28,29)	null	CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N	-1.38047802	46191179	MeSH:(46191179);PubChem:(46191179);PubMed	70	593.33592	895.845	11169_sirius_11960	11960
-4194	1	1	1	1	0.271910262743813	-374.82512852693594	0.9999999999999999	39.58151688576835	C33H31NO6	[M + H]+	YNZPZSLIJWSDSO	InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3	4-[(4-butoxyphenyl)carbonyl]-1-(2-furylmethyl)-3-hydroxy-5-[4-(phenylmethoxy)p henyl]-3-pyrrolin-2-one	CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O	6.19999981	3434986;5825349;16429110;98128753;98128754	PubChem:(3434986 5825349 16429110 98128753 98128754);PubChem class - safety and toxic	67108866	538.22328	796.245	9917_sirius_10620	10620
-4195	1	1	1	1	0.271900472826024	-178.95700193507062	0.9999999999999999	114.77398253259028	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27996	931.6814346323702	11744_sirius_12603	12603
-4196	1	1	1	1	0.2718952840041482	-125.48589103717246	0.9904522613065327	31.06683848033859	C19H19NO4	[M + H]+	GCBFLLRSFHXBHN	InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)	N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide	CC(=O)C1=CC(=CC=C1)NC(=O)C=CC2=CC(=C(C=C2)OC)OC	3.20646453	681083;681084	PubChem:(681083 681084);COCONUT:(CNP0009472)	2097154	326.1392	256.6361920166015	1398_sirius_1432	1432
-4197	1	1	1	1	0.2718880723638845	-145.39615636172405	0.9999999999999999	153.8289809750801	C14H18O7	[M + H]+	IYYLWUBYNBJYNW	InChI=1S/C14H18O7/c1-19-14-12(17)11(16)10(15)9(21-14)7-20-13(18)8-5-3-2-4-6-8/h2-6,9-12,14-17H,7H2,1H3	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl benzoate	COC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)O)O)O	-0.400000006	9971890;12897837;10266678;10379915;101355098	COCONUT:(CNP0226896);Natural Products:(UNPD130167);PubChem:(9971890 12897837 10266678 10379915 101355098);SuperNatural:(SN00300801)	3178498	299.1131	288.52	1867_sirius_1916	1916
-4198	1	1	1	1	0.27186067634827704	-251.36440674358983	0.9999999999999999	33.56051969323033	C22H22N2O4	[M + H]+	VYTRHAIXWGPRAN	InChI=1S/C22H22N2O4/c1-16-13-22(26)28-20-14-18(7-8-19(16)20)27-15-21(25)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3	4-methyl-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]chromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCN(CC3)C4=CC=CC=C4	3.15753508	4897566	COCONUT:(CNP0304961);PubChem:(4897566);PubMed	2097218	379.16597	560.7078125	5669_sirius_5946	5946
-4199	1	1	2	2	0.27178577434960327	-39.91158956072246	0.9999999999999999	130.805769520244	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.41996	911.2	11390_sirius_12210	12210
-4200	1	1	1	1	0.27171423078808854	-295.6793581338539	0.9999999999999999	37.54211193504766	C27H26N2O3	[M + H]+	ZZMOXLMMPVFJHG	InChI=1S/C27H26N2O3/c30-25(19-31-26-15-11-23(12-16-26)28-21-7-3-1-4-8-21)20-32-27-17-13-24(14-18-27)29-22-9-5-2-6-10-22/h1-18,25,28-30H,19-20H2	Oprea1_555093	C1=CC=C(C=C1)NC2=CC=C(C=C2)OCC(COC3=CC=C(C=C3)NC4=CC=CC=C4)O	5.8211937	28515	PubChem:(28515);PubMed;PubChem class - drug	33554498	427.20254	701.914296875	8480_sirius_9041	9041
-4201	1	1	1	2	0.2716931858825933	-295.2690004051954	0.9824120603015077	18.653181685325773	C32H52N2O4	[M + H]+	YXRDKMPIGHSVRX	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1	Esmeron	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	5.0	60696;441290;4460698;18637366;57305204;57653097;58611824;57741471;57796123;68808080;68865828;68865830;69652342;73265402;99565894;99565895;99565896;97960714;122130192;124903330;124917046;124917047;124917048;124917049;124386058;124386059;124427442;126968712;129010337;129317856;133687101;134694882;138106902;138113577;137631561;139210870	HMDB:(14866);ZINC bio:(ZINC53229445);additional;MeSH:(441290);PubMed;NORMAN:(NS00002832);COCONUT:(CNP0085423);PubChem:(60696 441290 4460698 18637366 57305204 57653097 58611824 57741471 57796123 68808080 68865828 68865830 69652342 73265402 99565894 99565895 99565896 97960714 122130192 124903330 124917046 124917047 124917048 124917049 124386058 124386059 124427442 126968712 129010337 129317856 133687101 134694882 138106902 138113577 137631561 139210870);CHEBI:(8884);PubChem class - bio and metabolites;KEGG:(C07556);PubChem class - safety and toxic;PubChem class - drug	120332654	529.40086	621.64912109375	6847_sirius_7238	7238
-4202	1	1	1	1	0.2716421476626158	-9.805509460614832	0.9999999999999999	22.217029775401084	C42H80NO8P	[M + Na]+	JLPULHDHAOZNQI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	bmse001027	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	122218;122219;446962;6021688;5287971;5289212;5313188;5313189;5313190;5313191;6438359;14389437;16213884;46931123;46936342;46936343;53962048;53962049;87506244;87506245;124586127;131705014;131705015;131706484	HMDB:(7973);PubChem class - food;SuperNatural:(SN00358385);additional;MeSH:(446962 5287971 5313188 6438359 16213884);Plantcyc:(CPD-8158);PubMed;Lipid:(PC 34:2);COCONUT:(CNP0017699 CNP0350811 CNP0398442);Natural Products:(UNPD68627);PubChem:(122218 122219 446962 6021688 5287971 5289212 5313188 5313189 5313190 5313191 6438359 14389437 16213884 46931123 46936342 46936343 53962048 53962049 87506244 87506245 124586127 131705014 131705015 131706484);CHEBI:(73002 60475);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(1845);Training Set;PubChem class - drug;Biocyc:(CPD-8158)	4550543470	780.55358	955.3768749999999	12128_sirius_13029	13029
-4203	1	1	1	1	0.271626918388839	-80.75792237038695	0.9999999999999999	84.70853256957952	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10203	537.823125	5240_sirius_5472	5472
-4204	1	1	1	1	0.2715562066614409	-54.211712827516024	0.9999999999999999	192.85333786421688	C40H54O3	[M + H]+	YECXHLPYMXGEBI	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3	Adonixanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	10.6000004	10303746;16061189;101920281;102523281	COCONUT:(CNP0175597);Natural Products:(UNPD104624 UNPD111022);PubChem:(10303746 16061189 101920281 102523281);SuperNatural:(SN00236355 SN00270562);CHEBI:(80217);PubChem class - bio and metabolites;MeSH:(16061189);KEGG:(C15968);Plantcyc:(CPD-7852);PubMed;Biocyc:(CPD-7852)	20089190	583.41602	755.479716582101	9502_sirius_10163	10163
-4205	1	1	1	1	0.2715091586572145	-179.28485376633571	0.9999999999999999	47.18520860219418	C20H18O4	[M + H]+	NVTXHVICBMWICL	InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3	ghl.PD_Mitscher_leg0.1254	CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4	5.0999999	5315032;71436237	COCONUT:(CNP0171388);Natural Products:(UNPD40392);PubChem:(5315032 71436237);SuperNatural:(SN00349785)	3178498	323.12836	780.0969752502442	9746_sirius_10430	10430
-4206	1	1	1	1	0.27147177262974254	-105.24459682812818	0.9999999999999999	170.23015248524152	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19114	669.48	7814_sirius_8293	8293
-4207	1	1	1	1	0.2714359165455918	-38.92245341310167	0.9999999999999999	81.88197722542733	C22H39NO	[M + H]+	PCWWIOUZYOPZHT	InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)	2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	7.80000019	25221579;71346377;91746724	COCONUT:(CNP0293040);HMDB:(32033);Natural Products:(UNPD162598);PubChem:(25221579 71346377 91746724);SuperNatural:(SN00030327);ZINC bio:(ZINC31169598);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	334.311	952.6524999999999	12077_sirius_12971	12971
-4208	1	1	1	1	0.271346988103254	-99.83564030472473	0.9999999999999999	137.6056897791034	C36H40N2O6	[M + H]+	GREGGMAPGMHDBQ	InChI=1S/C36H40N2O6/c39-35(37-17-3-1-4-18-37)29-14-12-27(11-7-25-9-15-30-32(21-25)43-23-41-30)28(34(29)36(40)38-19-5-2-6-20-38)13-8-26-10-16-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,34H,1-6,17-20,23-24H2	[(1S,4S,5R,6S)-4,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.80000019	11238745	COCONUT:(CNP0279543);Natural Products:(UNPD59878);PubChem:(11238745);SuperNatural:(SN00346315)	3178498	597.29704	816.9080395507813	10139_sirius_10861	10861
-4209	1	1	1	1	0.2712146809617966	-24.831242620076527	0.9999999999999999	151.67776322480324	C22H28O6	[M - H2O + H]+	XEDYWOVSWKYCOS	InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	14015414;14015416;102446654	COCONUT:(CNP0211591);HMDB:(33539);KNApSAcK:(24172);Natural Products:(UNPD136281 UNPD46086 UNPD176594);PubChem:(14015414 14015416 102446654);SuperNatural:(SN00280909 SN00381381);PubChem class - bio and metabolites	19955738	371.18588	560.11015625	5644_sirius_5921	5921
-4210	1	1	1	1	0.2712054519798795	-215.0604819139503	0.9954773869346732	14.374334327710026	C14H16N4O3	[M + Na]+	LVKQLGPGPJNDQB	InChI=1S/C14H16N4O3/c1-9(19)15-7-4-8-16-14(21)12-17-11-6-3-2-5-10(11)13(20)18-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,16,21)(H,17,18,20)	null	CC(=O)NCCCNC(=O)C1=NC2=CC=CC=C2C(=O)N1	0.100000001	135638541	COCONUT:(CNP0243272);PubChem:(135638541);ZINC bio:(ZINC22471097)	2105346	311.11055	353.8175	2788_sirius_2870	2870
-4211	1	1	1	1	0.2711901321905392	-264.8341457299087	0.9999999999999999	100.75927923230483	C34H46O7	[M + H3N + H]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	584.35944	949.108125	11998_sirius_12887	12887
-4212	1	1	1	1	0.2711863589163091	-218.13663186654	0.9999999999999999	103.78151540378835	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26396	920.979738147729	11529_sirius_12366	12366
-4213	1	1	1	1	0.2710902720651819	-107.45911928705338	0.9999999999999999	51.54573648534803	C15H19NO3	[M + H]+	BRRDATYVUWMJSQ	InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3	null	COC1=CC(=CC(=C1)C=CC(=O)N2CCCC2)OC	2.20000005	86014183;124519056	COCONUT:(CNP0135898);Natural Products:(UNPD224412 UNPD126432);PubChem:(86014183 124519056);SuperNatural:(SN00285506)	3178498	262.14378	451.8214775456138	3908_sirius_4038	4038
-4214	1	3	1	2	0.27090033345707204	-592.7666609141671	0.9798994974874374	55.43398441038496	C29H40O16	[M + H3N + H]+	NXFHMWPVEFEUBC	InChI=1S/C29H40O16/c1-11-19(31)21(33)23(35)27(41-11)43-14-5-4-12(8-15(14)39-3)25(37)42-16-9-29(2,38)18-13(16)6-7-40-26(18)45-28-24(36)22(34)20(32)17(10-30)44-28/h4-8,11,13,16-24,26-28,30-36,38H,9-10H2,1-3H3	[(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C(=O)OC3CC(C4C3C=COC4OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)O)O)O	-1.60000002	6325904;23304593	COCONUT:(CNP0290516);Natural Products:(UNPD54869 UNPD175272);PubChem:(6325904 23304593);SuperNatural:(SN00168261 SN00399276 SN00276529)	3178498	662.26645	440.799345703125	3759_sirius_3879	3879
-4215	1	2	1	1	0.2708847193715923	-411.8997949892199	0.9994974874371858	33.141930993763324	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23218	556.245	5571_sirius_5843	5843
-4216	1	3	1	3	0.2707828972378559	-269.27121708590494	0.13417085427135678	22.437433038543894	C32H29N5O4	[M + Na]+	HOQIEASJIWGZLJ	InChI=1S/C32H29N5O4/c1-17(2)16-24-26-27(30(41)36(29(26)40)20-14-12-19(13-15-20)33-18(3)38)32(35-24)22-9-5-7-11-25(22)37-28(39)21-8-4-6-10-23(21)34-31(32)37/h4-15,17,24,26-27,35H,16H2,1-3H3,(H,33,38)	N-[4-[(3aS,6aR)-1-(2-methylpropyl)-4,6,12''-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6''-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide	CC(C)CC1C2C(C(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)C)C4(N1)C5=CC=CC=C5N6C4=NC7=CC=CC=C7C6=O	2.9000001	17571745;95374741;95374742;95374743;95374744	COCONUT:(CNP0394112);PubChem:(17571745 95374741 95374742 95374743 95374744);SuperNatural:(SN00111617 SN00111615 SN00111616 SN00111618);ZINC bio:(ZINC70712190 ZINC70712191 ZINC70712193 ZINC70712195)	3153922	570.21119	585.869375	6136_sirius_6468	6468
-4217	1	1	1	1	0.27072856290126895	-216.8998261657504	0.9999999999999999	49.45807030314046	C17H23NO6	[M + H]+	VEPJDXJBPAPOJL	InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	ethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate	CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1	2.0999999	54758795	PubChem:(54758795);PubChem class - safety and toxic	67108866	338.16038	361.82624999999996	2910_sirius_2995	2995
-4218	1	1	1	1	0.27067386936369753	-51.789463024684586	0.9999999999999999	40.03186166078826	C17H13NO4	[M + H]+	PHKYZFGDNGACRM	InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20)	Dibenz[cd,f]indol-4(5H)-one, 1-hydroxy-2,3-dimethoxy-	COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O	2.9000001	14039008	COCONUT:(CNP0275907);HMDB:(38583);Natural Products:(UNPD43761);PubChem:(14039008);SuperNatural:(SN00021049);ZINC bio:(ZINC14779271);additional;PubChem class - bio and metabolites;Training Set	20504586	296.09259	526.8606827759813	4988_sirius_5198	5198
-4219	1	1	1	1	0.27061593660072025	-361.7773864994779	0.9949748743718593	41.21404017158388	C30H34N2O8	[M + Na]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	573.22153	537.5225	5223_sirius_5451	5451
-4220	1	1	1	1	0.2706004942078385	-108.06749972333131	0.9999999999999999	116.2328606150899	C13H14O2	[M + H]+	IWJMQSHUZODASR	InChI=1S/C13H14O2/c1-9-7-10-5-4-6-11(14-2)13(10)12(8-9)15-3/h4-8H,1-3H3	Naphthalene, 1,8-dimethoxy-3-methyl-	CC1=CC2=C(C(=CC=C2)OC)C(=C1)OC	3.5	13661032	COCONUT:(CNP0307684);Natural Products:(UNPD65166);PubChem:(13661032);SuperNatural:(SN00386832)	3178498	203.10698	512.89625	4721_sirius_4914	4914
-4221	1	1	1	1	0.2705623742306319	-229.00092842309542	0.9999999999999999	82.46824876525147	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23256	372.0379002571106	3022_sirius_3110	3110
-4222	1	1	1	1	0.2705558787345132	-119.47218220293836	0.9999999999999999	161.8355613185639	C19H18O4	[M + H]+	ZEACHMAUZGHOTQ	InChI=1S/C19H18O4/c1-3-4-12-7-14-11(2)19(23-17(14)9-15(12)20)13-5-6-16-18(8-13)22-10-21-16/h3,5-9,11,19-20H,1,4,10H2,2H3	Liliflol A	CC1C(OC2=C1C=C(C(=C2)O)CC=C)C3=CC4=C(C=C3)OCO4	4.30000019	45487097;138970330	COCONUT:(CNP0303167);Natural Products:(UNPD5957);PubChem:(45487097 138970330);SuperNatural:(SN00390903);PubMed	3178562	311.12818	565.2534375	5737_sirius_6021	6021
-4223	1	1	1	2	0.2705393077965282	-360.64817867358846	0.9628140703517588	29.92838189311346	C23H27NO11	[M + H]+	BSOLHSZWRMTETL	InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/p+1	Lonijaposide K	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CC(=O)O	-0.300000012	56598338;56599871	COCONUT:(CNP0085285);Natural Products:(UNPD214189);PubChem:(56598338 56599871);PubMed;CHEBI:(69649)	2130018	494.16683	249.576171875	1323_sirius_1357	1357
-4224	1	1	1	2	0.27051710663915274	-119.35711700217007	0.9999999999999999	193.87537296242243	C10H18N2O8	[M + H]+	RDVZONQWDDILKB	InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)	N-Glycosyl-L-asparagine	C(C1C(C(C(C(O1)NC(=O)CC(C(=O)O)N)O)O)O)O	-5.69999981	440002;5199635;5254760;18664940;124351426;132274809	COCONUT:(CNP0315667);KEGG:(C03411);PubChem:(440002 5199635 5254760 18664940 124351426 132274809);SuperNatural:(SN00213184);CHEBI:(7292)	3146018	295.11429	60.335625	135_sirius_143	143
-4225	1	1	2	2	0.27050208910066526	-352.00836612350184	0.9999999999999999	63.60686457901778	C25H37NO4	[M + H]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	416.28018	840.8139453125	10427_sirius_11170	11170
-4226	1	1	1	1	0.27043758467619355	-70.3076788055078	0.9999999999999999	92.54443016920654	C14H18O8	[M - H2O + H]+	YHJWCNZGHBFVTB	InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)	null	C1=CC(=CC=C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.724923313	14352568;102048590;129848340;134833707;134834020	COCONUT:(CNP0326303);Natural Products:(UNPD89275);Training Set;PubChem:(14352568 102048590 129848340 134833707 134834020);SuperNatural:(SN00246273)	3194882	297.09745	166.42125	645_sirius_662	662
-4227	1	2	1	2	0.2703634944780796	-60.345206253813075	0.8175879396984926	53.8471080187053	C26H54O7	[M + H3N + H]+	CMOAVXMJUDBIST	InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3	Tetradecylhexaglycol	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	5.00878906	78833;101363084	NORMAN:(NS00032306);MeSH:(78833);PubChem:(78833 101363084);PubMed	262214	496.4214	977.9224609375	12447_sirius_13387	13387
-4228	1	1	1	1	0.2703133126281313	-100.14641929879262	0.9999999999999999	36.98103747986309	C12H17NO2	[M + H]+	JEJGUIDNYBAPGN	InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3	Methylenedioxydimethylamphetamine	CC(CC1=CC2=C(C=C1)OCO2)N(C)C	2.53096962	551630;16219620;101643493	NORMAN:(NS00017411);COCONUT:(CNP0140450);PubChem:(551630 16219620 101643493);additional;PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8659943490	208.13371	104.43791826425212	578_sirius_591	591
-4229	1	1	3	3	0.2703079359406373	-30.491271357581166	0.9999999999999999	62.960632480403376	C23H28O8	[M - H4O2 + H]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	397.16546	525.2774999999999	4958_sirius_5167	5167
-4230	1	1	1	1	0.27023938289514915	-87.1932635295189	0.9999999999999999	192.39035909435958	C11H10O4	[M + H]+	IQMBSQBMNIILBR	InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3	3-Methoxy-4,5-methylenedioxycinnamaldehyde	COC1=CC(=CC2=C1OCO2)C=CC=O	1.60000002	5319472;53930048	COCONUT:(CNP0305244);HMDB:(35303);Natural Products:(UNPD62136 UNPD89375);PubChem:(5319472 53930048);SuperNatural:(SN00377261 SN00159264);PubChem class - bio and metabolites	19955722	207.06553	512.4075	4706_sirius_4898	4898
-4231	1	1	1	1	0.27000401835576016	-92.25107435775607	0.9999999999999999	65.21539618527703	C20H23NO5	[M + H]+	NDWMTKYDUPKTPL	InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)	(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)O	3.27088833	11428275	COCONUT:(CNP0110955);HMDB:(135472);Natural Products:(UNPD32754);PubChem:(11428275);SuperNatural:(SN00389488)	3178506	358.16564	441.506640625	3771_sirius_3891	3891
-4232	1	1	1	1	0.2698848766770429	-31.575564471299003	0.9999999999999999	55.62378589956595	C19H28O10	[M + H3N + H]+	SMUMBCREXHTKFN	InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3	hydrangeifolin I	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O	-1.23825097	10549806	COCONUT:(CNP0268352);Natural Products:(UNPD155846 UNPD14092 UNPD178550);PubChem:(10549806);SuperNatural:(SN00242310 SN00029225 SN00143558 SN00326460);ZINC bio:(ZINC31161541);additional;Training Set;PubMed	3727426	434.20297	263.6599658203125	1490_sirius_1528	1528
-4233	1	1	1	1	0.26974355637533237	-854.2731148557676	0.9999999999999999	104.38588215262614	C40H59NO8	[M + H]+	XGEKVDWEDUNYMQ	InChI=1S/C40H59NO8/c1-24(2)25-7-8-29-31(43)9-13-36(23-42)32-10-14-35-11-4-5-12-37-28(22-41-15-6-16-48-3)18-26(34(35)30(37)19-33(44)49-37)20-39(35,46)38(32,45)21-27(17-25)40(29,36)47/h18-19,23-27,29,31-32,34,41,43,45-47H,4-17,20-22H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCCC6)C(=C7)C[NH2+]CCCOC)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0030263 CNP0087969);SuperNatural:(SN00168821)	3145728	682.43207	1032.0787500000001	13045_sirius_14068	14068
-4234	1	1	1	1	0.26970648213849047	-158.06394320414068	0.9999999999999999	138.7770749203951	C40H54O5	[M + H]+	PLPBVFIAZITKRV	InChI=1S/C40H54O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,33-34,41-44H,24-28H2,1-9H3	(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-18-[(1R,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynylidene]-1,5,5-trimethylcyclohexane-1,3-diol	CC(=CC=CC=C(C)C=CC=C(CO)C#CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.19999981	15511236	PubChem:(15511236);COCONUT:(CNP0034154)	2097154	615.40505	889.7791015625	11096_sirius_11881	11881
-4235	1	1	1	1	0.26943757194405715	-108.22342664123738	0.9999999999999999	202.91278684237002	C23H26O7	[M + H]+	RNIZTMIJCBCDBR	InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3	Neokadsuranin	CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C	3.9000001	338282;16745509;44567511;44575997;98263767;98394391;98394392;98394393;138112196	COCONUT:(CNP0251883);KNApSAcK:(39536);Natural Products:(UNPD75999 UNPD183458 UNPD118436 UNPD120353);PubChem:(338282 16745509 44567511 44575997 98263767 98394391 98394392 98394393 138112196);SuperNatural:(SN00366478 SN00251745);MeSH:(338282 44567511 44575997);PubMed	3178582	415.17566	671.04828125	7888_sirius_8379	8379
-4236	1	1	1	1	0.2694331547485464	-240.469268367091	0.9999999999999999	83.85767529522627	C19H23NO5	[M + H]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	346.16565	436.3646875	3675_sirius_3793	3793
-4237	1	1	1	2	0.26928270869939785	-243.88019834545935	0.969849246231156	29.02991843719725	C22H22N2O4	[M + H]+	MJZVUVXZHDEHEH	InChI=1S/C22H22N2O4/c1-23-18-7-5-4-6-16(18)17(12-21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)13-24/h4-7,10-12H,8-9,13H2,1-3H3	null	CN1C2=CC=CC=C2C(=CC1=O)C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	2.20000005	71692149	COCONUT:(CNP0361274);PubChem:(71692149);SuperNatural:(SN00112480);ZINC bio:(ZINC72325778)	3153922	379.16618	452.295	3924_sirius_4057	4057
-4238	1	1	2	2	0.26913316130146314	-40.93487630449173	0.9999999999999999	113.46227434487125	C20H22O6	[M - H2O + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	341.13894	335.12812499999995	2563_sirius_2640	2640
-4239	1	1	1	1	0.2690931101839905	-215.383641150627	0.9994974874371858	41.79699996940891	C21H28O11	[M + H3N + H]+	CITSLICDUBAAIW	InChI=1S/C21H28O11/c1-21(2,32-20-18(27)17(26)16(25)13(8-22)31-20)19(28)15(24)10-6-9-4-5-14(23)30-11(9)7-12(10)29-3/h4-7,13,15-20,22,24-28H,8H2,1-3H3	null	CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)OC3C(C(C(C(O3)CO)O)O)O	-0.528169572	""	COCONUT:(CNP0148185);SuperNatural:(SN00030118 SN00030116 SN00030115 SN00030117)	3145728	474.19782	295.675	1974_sirius_2026	2026
-4240	1	1	1	1	0.2690334636933231	-105.21997678957362	0.9999999999999999	92.71343830845859	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32145	974.75390625	12401_sirius_13333	13333
-4241	1	1	1	1	0.2690295575652489	-22.252528943126244	0.9999999999999999	60.60070476629764	C21H25NO4	[M + H]+	RUZIUYOSRDWYQF	InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3	Glaucine	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC	3.4000001	10145;16754;1078819;3578566;6957657;6963957	SuperNatural:(SN00155860 SN00323992 SN00155851);ZINC bio:(ZINC00607911 ZINC00792622);additional;MeSH:(16754);PubMed;NORMAN:(NS00017951);COCONUT:(CNP0233604 CNP0260153);KNApSAcK:(1861);Natural Products:(UNPD137386 UNPD133532);PubChem:(10145 16754 1078819 3578566 6957657 6963957);CHEBI:(5373 134212);KEGG:(C09446);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-19773)	71100790	356.18653	316.313571433923	2296_sirius_2362	2362
-4242	1	2	1	1	0.2690208595300647	-193.02827469959843	0.9984924623115577	14.319423118632145	C20H25NO5	[M + Na]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	382.16301	473.2975	4190_sirius_4339	4339
-4243	1	1	1	1	0.2690160143468458	-59.52318458678687	0.9999999999999999	97.59504838463342	C12H10O3	[M + H]+	YZBILXXOZFORFE	InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)	zlchem 1096	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)O	2.34148526	349181;3331103	NORMAN:(NS00027724);PubChem class - safety and toxic;PubChem:(349181 3331103);PubMed;ZINC bio:(ZINC00128920)	67379266	203.0707	513.3303125	4747_sirius_4940	4940
-4244	1	1	1	1	0.2690133426557848	-128.7882151376886	0.9999999999999999	67.91199815758499	C17H22O9	[M + H3N + H]+	SKZYZICLYDNXFI	InChI=1S/C17H22O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3	null	COC1=C(C=CC(=C1)C=CC(=O)OC)OC2C(C(C(C(O2)CO)O)O)O	0.00550253224	101842686	COCONUT:(CNP0119780);Natural Products:(UNPD47489 UNPD224228);PubChem:(101842686);SuperNatural:(SN00304003)	3178498	388.16107	339.80451110839846	2624_sirius_2703	2703
-4245	1	2	1	1	0.26900402593705935	-39.623792040785474	0.9999999999999999	117.62854400626466	C19H28O12	[M + H3N + H]+	LBHKVQMODMELAS	InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O	-2.5999999	11503277;16747745	COCONUT:(CNP0266536);Natural Products:(UNPD68840);PubChem:(11503277 16747745);SuperNatural:(SN00159758);PubMed	3178562	466.19254	187.05033290940105	743_sirius_763	763
-4246	1	1	1	1	0.2689564605516941	-240.7025074938986	0.9999999999999999	111.7424734153227	C34H48O7	[M + H]+	RUEBMBLFAJUSGD	InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)	null	CC(CC(=O)C=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C	5.69999981	131751735	COCONUT:(CNP0229760);HMDB:(35388);Natural Products:(UNPD172688 UNPD29130);PubChem:(131751735);SuperNatural:(SN00401400 SN00327780);PubChem class - bio and metabolites	19955722	569.34796	920.7275	11537_sirius_12375	12375
-4247	1	1	1	1	0.2688611302295684	-237.3450686853286	0.9999999999999999	107.51502165828916	C18H30N2O2	[M + H]+	JLXNENHZPBHDFU	InChI=1S/C18H30N2O2/c1-4-7-8-9-18(22)20-12-10-16(15(6-3)14-20)13-17(21)19-11-5-2/h2,15-16H,4,6-14H2,1,3H3,(H,19,21)	2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-prop-2-ynylacetamide	CCCCCC(=O)N1CCC(C(C1)CC)CC(=O)NCC#C	2.5	7673427	COCONUT:(CNP0025938);PubChem:(7673427);ZINC bio:(ZINC05412821)	2105346	307.23864	651.55203125	7509_sirius_7963	7963
-4248	1	9	1	1	0.2688403172867598	-621.3993473014523	0.9999999999999999	99.196814341907	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41407	750.56203125	9405_sirius_10056	10056
-4249	1	1	1	3	0.2687963756074629	-85.89066952800506	0.9512562814070352	41.43132012081888	C26H32O15	[M + H3N + H]+	OZDJIKSIELBUHK	InChI=1S/C26H32O15/c1-35-16-7-12(3-5-14(16)28)23(33)37-10-26(34)11-38-25(22(26)32)41-21-20(31)19(30)18(9-27)40-24(21)39-13-4-6-15(29)17(8-13)36-2/h3-8,18-22,24-25,27-32,34H,9-11H2,1-2H3	null	COC1=C(C=CC(=C1)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC(=C(C=C4)O)OC)CO)O)O)O)O	-0.5	100998011	COCONUT:(CNP0372773);KNApSAcK:(37809);Natural Products:(UNPD164138 UNPD701 UNPD106531);PubChem:(100998011);SuperNatural:(SN00387954 SN00234950 SN00332638)	3178514	602.20943	279.50433593749995	1713_sirius_1757	1757
-4250	1	1	3	3	0.2687624200452141	-96.89527948554527	0.9999999999999999	98.08680678331635	C14H18O4	[M - H2O + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	233.11757	382.87874999999997	3126_sirius_3217	3217
-4251	1	1	1	1	0.2687323515932305	-328.15594506317603	0.0	49.54344212347104	C35H48N2O5	[M + H]+	QNOJJJBDYRTJIJ	InChI=1S/C35H48N2O5/c1-20(37(6)7)29-28(42-21(2)38)18-35(5)25-17-27-30-24(15-23(25)13-14-34(29,35)4)16-26(39)31(33(30,3)19-41-27)36-32(40)22-11-9-8-10-12-22/h8-13,16,20,25-31,39H,14-15,17-19H2,1-7H3,(H,36,40)	null	CC(C1C(CC2(C1(CC=C3C2CC4C5C(=CC(C(C5(CO4)C)NC(=O)C6=CC=CC=C6)O)C3)C)C)OC(=O)C)N(C)C	4.34870815	""	COCONUT:(CNP0161153);Natural Products:(UNPD37587 UNPD171349);SuperNatural:(SN00286778 SN00396705)	3178496	577.36456	938.45	11857_sirius_12730	12730
-4252	1	1	1	1	0.26869496246449204	-120.71114340748183	0.9999999999999999	147.2846565493983	C22H37NO3	[M + H]+	RTDIKSCKKJORSI	InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)	(?5(6)-EET Ethanolamide	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO	4.5	16061181;35027581;57369970;53394608	NORMAN:(NS00017070);COCONUT:(CNP0250014);PubChem:(16061181 35027581 57369970 53394608);CHEBI:(136988);additional;Training Set;KEGG Mine	8592834594	364.28505	739.61	9226_sirius_9861	9861
-4253	1	1	1	1	0.2686886864789641	-225.14321879058036	0.9999999999999999	81.36540116271821	C20H21NO3	[M + H]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	324.1601	662.2907040948002	7630_sirius_8088	8088
-4254	1	1	1	1	0.2686299593812301	-37.35238496566996	0.9999999999999999	89.99017921049624	C21H36O3	[M + H]+	FZUFCVATWQINBH	InChI=1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3	null	CCCCCC1C(O1)CC=CCC=CCCCCCCC(=O)OC	6.30000019	124518521	COCONUT:(CNP0346836);Training Set;PubChem:(124518521);additional	2637826	337.2744	720.6875	8919_sirius_9522	9522
-4255	1	2	1	1	0.26860915793710755	-281.16260468809816	0.9979899497487436	127.9798490840411	C17H23N3O4	[M + Na]+	RSNHKKIKLIJODT	InChI=1S/C17H23N3O4/c1-10(2)8-18-16(21)9-20-11(3)19-13-7-15(24-5)14(23-4)6-12(13)17(20)22/h6-7,10H,8-9H2,1-5H3,(H,18,21)	null	CC1=NC2=CC(=C(C=C2C(=O)N1CC(=O)NCC(C)C)OC)OC	1.5	71692130	COCONUT:(CNP0171397);PubChem:(71692130);SuperNatural:(SN00112458);ZINC bio:(ZINC72325729)	3153922	356.15775	569.71875	5794_sirius_6087	6087
-4256	1	1	1	1	0.26860166792950546	-185.6344827314733	0.9999999999999999	69.96871268752643	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28124	679.0306250000001	8095_sirius_8613	8613
-4257	1	1	1	2	0.2685661753519545	-385.2113449121704	0.9999999999999999	43.12233752943889	C33H47NO8	[M + H]+	FMMJXXGCEYKVKQ	InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3	null	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)COC	2.70000005	20055705;101425677	COCONUT:(CNP0391928);Natural Products:(UNPD185107);PubChem:(20055705 101425677);SuperNatural:(SN00333893)	3178498	586.33851	507.73265625	4641_sirius_4828	4828
-4258	1	1	1	1	0.2685578827007722	-43.468005814191756	0.9999999999999999	100.25200782846308	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.1799	655.6256249999999	7554_sirius_8008	8008
-4259	1	1	1	1	0.26851571485730863	-112.60774861986003	0.9999999999999999	82.7128203690519	C22H37NO	[M + H]+	VENJCACPSJGPCM	InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)23-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3,(H,23,24)	Palmitanilide	CCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1	7.75325346	96171	MeSH:(96171);PubChem:(96171);PubMed	70	332.29536	1006.746875	12807_sirius_13815	13815
-4260	1	1	1	1	0.26850864069581015	-113.28245716050945	0.9999999999999999	75.3934717009227	C30H22O12	[M + H]+	BDMACDVLTOBWFC	InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2	(2''R,3R,3''R)-2,2''-bis(3,4-dihydroxyphenyl)-3'',4,5'',6-tetrahydroxyspiro[2H-1-benzofuran-3,9''-3,4-dihydro-2H-furo[2,3-h]chromene]-8''-one	C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O	2.5999999	5315268;56776383;95224825;101383242;101491827	COCONUT:(CNP0241562);KNApSAcK:(38005);Natural Products:(UNPD104705 UNPD68419 UNPD193848);PubChem:(5315268 56776383 95224825 101383242 101491827);SuperNatural:(SN00351540 SN00288256 SN00041145 SN00041144 SN00041143 SN00169091);ZINC bio:(ZINC67913301 ZINC67913304 ZINC67913306);additional;Training Set	3727378	575.11899	235.12375	1176_sirius_1207	1207
-4261	1	1	1	1	0.2685004731749895	-212.1611733877298	0.9999999999999999	150.7878552606335	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.432	1005.8093749999999	12812_sirius_13820	13820
-4262	1	1	1	1	0.268457974457279	-152.6343389571411	0.9999999999999999	175.35112569595634	C29H38O2	[M + H]+	TZRGXVRDLYKUHZ	InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20,28,30H,21H2,1-7H3	null	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)O)C)C)(C)C	7.0285964	""	COCONUT:(CNP0173779);Natural Products:(UNPD138247);SuperNatural:(SN00322662)	3178496	419.29501	986.5643749999999	12578_sirius_13549	13549
-4263	1	2	1	2	0.2684379917593576	-259.8792754445991	0.016582914572864323	31.92053541089829	C13H18N4O2	[M + Na]+	KXSMWGUHALRDDF	InChI=1S/C13H18N4O2/c1-14-12(18)15-13(19)17-9-7-16(8-10-17)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18,19)	1-(4-Methylallophanoyl)-4-phenylpiperazine	CNC(=O)NC(=O)N1CCN(CC1)C2=CC=CC=C2	1.29999995	3066929	PubChem:(3066929);PubChem class - safety and toxic	67108866	285.13252	488.395	4386_sirius_4551	4551
-4264	1	1	1	1	0.26835764306432813	-101.33826389799054	0.9999999999999999	130.30081193387565	C27H40O3	[M + Na]+	JVOHCYFGOJEZJP	InChI=1S/C27H40O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,23H,8-14H2,1-7H3	null	CC(CC(=O)C)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C)C)C	5.0	49871252	COCONUT:(CNP0109616);Natural Products:(UNPD3550);PubChem:(49871252);SuperNatural:(SN00377207)	3178498	435.28824	966.3531250000001	12278_sirius_13194	13194
-4265	1	1	1	1	0.2683413367657122	-93.75072371454678	0.9999999999999999	95.40250888683778	C12H10O5	[M + H]+	CWTIPLWFXBVCSU	InChI=1S/C12H10O5/c1-15-7-3-4-8-9(13)6-11(12(14)16-2)17-10(8)5-7/h3-6H,1-2H3	Ambcb5348539	COC1=CC2=C(C=C1)C(=O)C=C(O2)C(=O)OC	1.72399461	739444	COCONUT:(CNP0203045);PubChem:(739444);SuperNatural:(SN00043721);PubMed;ZINC bio:(ZINC00175203)	3153986	235.06025	515.384501953125	4786_sirius_4983	4983
-4266	1	1	1	1	0.2683149530832879	-94.03143948113058	0.9999999999999999	74.83986187516508	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26028	324.4856036376953	2413_sirius_2483	2483
-4267	1	1	1	1	0.26831206844650013	-298.93529549516285	0.9999999999999999	48.58632993333006	C21H29NO11	[M - H4O2 + H]+	FLQFEHUBZHWSIB	InChI=1S/C21H29NO11/c1-9-14(23)16(25)18(27)20(31-9)30-8-13-15(24)17(26)19(28)21(33-13)32-11-4-3-10(5-6-22)7-12(11)29-2/h3-4,7,9,13-21,23-28H,5,8H2,1-2H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC#N)OC)O)O)O)O)O)O	-1.0001843	""	COCONUT:(CNP0205240);Natural Products:(UNPD125714)	2129920	436.16149	200.92843750000003	867_sirius_892	892
-4268	1	1	3	3	0.2682665041182108	-201.14045247362165	0.9999999999999999	90.52738503738026	C17H29NO	[M - H2O + H]+	DROLRDZYPMOKLM	InChI=1S/C17H29NO/c1-11(2)13-5-6-17(4)12(3)14-9-18(7-8-19)10-15(17)16(13)14/h11,13-16,19H,3,5-10H2,1-2,4H3	2-[(4S,4aS,5S,8S,8aR)-8-methyl-9-methylidene-5-(propan-2-yl)octahydro-4,8-methanoisoquinolin-2(1H)-yl]ethanol	CC(C)C1CCC2(C3C1C(C2=C)CN(C3)CCO)C	3.20000005	181648;3037432;14502745;101821329	COCONUT:(CNP0406184);KNApSAcK:(24005);Natural Products:(UNPD173869);PubChem:(181648 3037432 14502745 101821329)	2129938	246.22199	493.818359375	4459_sirius_4627	4627
-4269	1	1	1	1	0.26822528815683516	-144.40426886238512	0.9944723618090452	37.64613721045685	C24H32O8	[M - H2O + H]+	DUVOJNBKVJQATO	InChI=1S/C24H32O8/c1-26-18-8-14(9-19(27-2)23(18)30-5)7-16-13-32-22(17(16)12-25)15-10-20(28-3)24(31-6)21(11-15)29-4/h8-11,16-17,22,25H,7,12-13H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC	3.47165561	""	COCONUT:(CNP0321241);Natural Products:(UNPD82467);SuperNatural:(SN00273572)	3178496	431.20747	646.8463481092452	7415_sirius_7864	7864
-4270	1	1	1	1	0.2681944440378759	-110.64605238464848	0.9999999999999999	48.45293964434697	C19H21NO4	[M + H]+	LYQUWRCDPNGKKU	InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(23-2)18(22)17-15(11)12(20)8-10-4-5-13(21)19(24-3)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3	(+-)-Isocorytuberine	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)O)OC	3.00422311	6451384;12310875	COCONUT:(CNP0303886);KNApSAcK:(25905);Natural Products:(UNPD60466 UNPD61470);PubChem:(6451384 12310875);SuperNatural:(SN00250943 SN00240748);KEGG Mine	8593113106	328.15469	240.57358156204222	1232_sirius_1264	1264
-4271	1	1	1	1	0.26816297639350495	-221.35228281646894	0.9999999999999999	34.06962341886907	C22H31NO	[M + H]+	UZBWCKBPXRODJT	InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)	null	CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.19999981	118707905	COCONUT:(CNP0120904);Natural Products:(UNPD29332 UNPD33008);PubChem:(118707905);PubMed	2129986	326.24868	620.5626123046875	6832_sirius_7223	7223
-4272	1	1	1	1	0.26815339222627066	-146.20171384125126	0.9999999999999999	31.657346168565834	C18H19NO4	[M + Na]+	SRLROPAFMUDDRC	InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)	AmbotzBAA0049	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2	3.09233999	77033;253239;6999830	NORMAN:(NS00049486);PubChem:(77033 253239 6999830);CHEBI:(91051);ZINC bio:(ZINC01701869 ZINC02036673);MeSH:(77033);PubMed	270438	336.12101	537.0965625	5217_sirius_5445	5445
-4273	1	1	1	1	0.268123069267483	-230.04880116419616	0.9999999999999999	125.02222963191193	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26528	727.2659375	9034_sirius_9650	9650
-4274	1	4	1	10	0.26803512170596655	-250.9273480722238	0.35929648241206036	104.2036056135901	C40H64O12	[M + H3N + H]+	CHJQTNXEPROGGR	InChI=1S/C40H64O12/c1-20-28(43)30(45)31(46)33(50-20)52-32-29(44)24(42)18-49-34(32)51-27-11-13-38(5)25-8-7-21-22(37(25,4)12-10-26(38)39(27,6)19-41)9-14-40(35(47)48)16-15-36(2,3)17-23(21)40/h7,20,22-34,41-46H,8-19H2,1-6H3,(H,47,48)	null	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)O)O)O)O)O	3.68665075	""	COCONUT:(CNP0147848);Natural Products:(UNPD18378);SuperNatural:(SN00249309)	3178496	754.47408	877.6925000000001	10924_sirius_11698	11698
-4275	1	1	1	1	0.26798580636853553	-208.51633689946743	0.9999999999999999	29.25529396411161	C16H21NO5	[M + Na]+	YKXOGYHXPMDNJC	InChI=1S/C16H21NO5/c1-10(2)8-12(16(20)21)17-15(19)7-5-11-4-6-13(18)14(9-11)22-3/h4-7,9-10,12,18H,8H2,1-3H3,(H,17,19)(H,20,21)	(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate	CC(C)CC(C(=O)O)NC(=O)C=CC1=CC(=C(C=C1)O)OC	2.24640632	7097439;7097440;71963918;132286336	COCONUT:(CNP0204514 CNP0258862);PubChem:(7097439 7097440 71963918 132286336);SuperNatural:(SN00074206);ZINC bio:(ZINC04090702)	3153922	330.13173	318.272578125	2319_sirius_2386	2386
-4276	1	1	1	1	0.26794527992433453	-255.56774349952042	0.9989949748743717	27.287491948882348	C15H15NO5	[M + Na]+	QCNWIFBNCYKWCQ	InChI=1S/C15H15NO5/c1-19-12-6-4-3-5-10(12)8-16-15(18)13-7-11(17)14(20-2)9-21-13/h3-7,9H,8H2,1-2H3,(H,16,18)	null	COC1=CC=CC=C1CNC(=O)C2=CC(=O)C(=CO2)OC	1.29999995	45537845	COCONUT:(CNP0305542);PubChem:(45537845);SuperNatural:(SN00101452);ZINC bio:(ZINC38516597)	3153922	312.08486	439.1342578125	3745_sirius_3865	3865
-4277	1	1	1	1	0.2678472619025103	-275.30673077575767	0.9999999999999999	142.15257355183846	C20H23NO5	[M + H]+	GWOYTLYMCAAZGT	InChI=1S/C20H23NO5/c22-18(21-10-9-20(24)8-2-1-3-15(20)12-21)13-25-16-6-4-14-5-7-19(23)26-17(14)11-16/h4-7,11,15,24H,1-3,8-10,12-13H2	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]chromen-2-one	C1CCC2(CCN(CC2C1)C(=O)COC3=CC4=C(C=C3)C=CC(=O)O4)O	2.4000001	1766787;3749064;7001958;6571316;11875797	COCONUT:(CNP0274710);PubChem:(1766787 3749064 7001958 6571316 11875797);SuperNatural:(SN00071744);ZINC bio:(ZINC04073736);additional;Training Set;PubMed	3694658	358.16539	589.3425	6241_sirius_6579	6579
-4278	1	1	1	1	0.26782903204801123	-77.51059004644233	0.9999999999999999	130.2915795227164	C15H16O2	[M + H]+	WDYVHMKJEFMFGL	InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3	null	CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3	2.29999995	101625602	COCONUT:(CNP0381784);Natural Products:(UNPD100337);PubChem:(101625602);SuperNatural:(SN00265398)	3178498	229.12287	507.51874999999995	4629_sirius_4816	4816
-4279	1	1	1	1	0.26781651180874	-31.56188511981266	0.9999999999999999	20.489323987006976	C15H20O10	[M + Na]+	CIYLTHWUJCCASO	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.800000012	14132345;14132346	COCONUT:(CNP0133466);KNApSAcK:(37875);Natural Products:(UNPD2817);PubChem:(14132345 14132346);SuperNatural:(SN00020476);ZINC bio:(ZINC13540671);MeSH:(14132346);PubMed	3186774	383.09551	200.0646875	861_sirius_886	886
-4280	1	1	1	3	0.26777296125097544	-471.5674415701225	0.8271356783919597	59.46398307285598	C31H37NO13	[M + H]+	HPFISOVAQRXTOQ	InChI=1S/C31H37NO13/c1-15(2)10-24(34)31(41)26(36)23(14-43-29(40)20(12-32-3)28(38)39)45-30(27(31)37)44-18-8-9-19-22(11-18)42-13-21(25(19)35)16-4-6-17(33)7-5-16/h4-9,11,13,15,20,23-24,26-27,30,32-34,36-37,41H,10,12,14H2,1-3H3,(H,38,39)	null	CC(C)CC(C1(C(C(OC(C1O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)COC(=O)C(C[NH2+]C)C(=O)[O-])O)O)O	0.0	""	COCONUT:(CNP0046095 CNP0264079);SuperNatural:(SN00165643)	3145728	632.23439	406.88250000000005	3403_sirius_3516	3516
-4281	1	1	1	1	0.2677463184264053	-155.64336010824732	0.9999999999999999	86.56869059375182	C34H38N2O6	[M + H]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	571.28088	705.6211657714844	8604_sirius_9176	9176
-4282	1	1	1	1	0.2677409811048288	-141.3895831189795	0.9999999999999999	110.89774541344659	C25H41NO	[M + H]+	QHXGFOCPQQADIF	InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyloleamide	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	8.5	49865534;71765493;75310042	COCONUT:(CNP0126122);Natural Products:(UNPD219673);PubChem:(49865534 71765493 75310042);PubMed	2129986	372.32665	999.94349609375	12746_sirius_13745	13745
-4283	1	1	1	1	0.2677335228852073	-306.7583465538371	0.9964824120603014	33.769646591660404	C34H38N2O7	[M + H]+	KRVPCCJTDWIJOV	InChI=1S/C34H38N2O7/c1-4-42-28-13-10-25(21-29(28)40-3)31-30(33(38)34(39)36(31)15-14-35-16-18-41-19-17-35)32(37)27-12-11-26(20-23(27)2)43-22-24-8-6-5-7-9-24/h5-13,20-21,31,37H,4,14-19,22H2,1-3H3	5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN5CCOCC5)OC	4.80000019	4602672;3804045;5927444;6161663;6161664;98315484;98315487;97956516;97956517	PubChem:(4602672 3804045 5927444 6161663 6161664 98315484 98315487 97956516 97956517);PubChem class - safety and toxic	67108866	587.27614	705.9862499999999	8589_sirius_9161	9161
-4284	1	1	1	1	0.2677036553392449	-300.44607169217704	0.9999999999999999	32.58613384021561	C31H36N2O8	[M + Na]+	ULKKVMYTACUXQA	InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3	Isoraunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2C(CC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56)O	3.8506639	251565;3912587;97043792;97043793;97043795;97043796	COCONUT:(CNP0323259);Natural Products:(UNPD96719);PubChem:(251565 3912587 97043792 97043793 97043795 97043796);PubMed	2129986	587.23693	617.5035937499999	6764_sirius_7150	7150
-4285	1	1	1	1	0.26769727827154	-170.94333214959218	0.9999999999999999	73.04481857503431	C15H15NO4	[M + H]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	274.10784	492.13158203125	4426_sirius_4591	4591
-4286	1	1	1	1	0.2676938285676147	-109.02936422345363	0.9999999999999999	184.90103627847685	C16H14O3	[M + H]+	ILVCMPNWTZNQMO	InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3	5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole	COC1=CC=C(C=C1)C=CC2=CC3=C(C=C2)OCO3	3.80914426	398643;5471110;102300671	COCONUT:(CNP0184149);KNApSAcK:(15322);Natural Products:(UNPD127205);PubChem:(398643 5471110 102300671);SuperNatural:(SN00260769)	3178514	255.10169	693.3266882324219	8336_sirius_8888	8888
-4287	1	1	1	1	0.2675995880778103	-212.78675321944613	0.9999999999999999	61.81170876957644	C20H21NO4	[M + H]+	XECRLOWVBJVAFL	InChI=1S/C20H21NO4/c1-14-19(20(23)25-11-10-24-2)17-12-16(22)8-9-18(17)21(14)13-15-6-4-3-5-7-15/h3-9,12,22H,10-11,13H2,1-2H3	2-methoxyethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate	CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)O)C(=O)OCCOC	3.29999995	17138871	PubChem:(17138871);COCONUT:(CNP0010458)	2097154	340.15456	579.9727343750001	6017_sirius_6338	6338
-4288	1	1	1	1	0.267516774175242	-201.72613064043853	0.9999999999999999	57.78723444227541	C13H15NO5	[M + H]+	NCPKOEHRRNRQGQ	InChI=1S/C13H15NO5/c1-7(2)12(15)14-9-6-11(19-4)10(18-3)5-8(9)13(16)17/h5-6H,1H2,2-4H3,(H,14,15)(H,16,17)	4,5-dimethoxy-2-(2-methylprop-2-enoylamino)benzoate	CC(=C)C(=O)NC1=CC(=C(C=C1C(=O)O)OC)OC	2.0999999	906294;7082032	COCONUT:(CNP0358830 CNP0371944);PubChem:(906294 7082032);SuperNatural:(SN00069749);ZINC bio:(ZINC04040397)	3153922	266.10268	366.96718749999997	2968_sirius_3056	3056
-4289	1	1	1	1	0.26748278795340347	-97.38946932400864	0.9999999999999999	183.00999331739513	C25H43NO	[M + H]+	XZJZLXUTPLOJRS	InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)26-23-20-18-21-24-26/h6-7,16-17,19,22H,2-5,8-15,18,20-21,23-24H2,1H3	null	CCCCCC=CCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.60000038	46244274;91724050	COCONUT:(CNP0320240);Natural Products:(UNPD81131);PubChem:(46244274 91724050)	2129922	374.34238	998.7775	12729_sirius_13726	13726
-4290	1	1	1	1	0.26739472858770286	-694.6689865213739	0.9999999999999999	84.16269474039204	C42H50N6O10	[M + H]+	NQHZPMAGMUQTJO	InChI=1S/C42H50N6O10/c1-23-37(50)44-24(2)40(53)46(5)32(19-27-9-14-30(56-8)15-10-27)39(52)45-25(3)41(54)48(7)34-20-28-11-16-31(17-12-28)58-36-22-29(13-18-35(36)57-26(4)49)21-33(38(51)43-23)47(6)42(34)55/h9-18,22-25,32-34H,19-21H2,1-8H3,(H,43,51)(H,44,50)(H,45,52)	Acetyl ester of TPC-A	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC(=O)C)C)C)CC5=CC=C(C=C5)OC)C)C	3.0999999	329497	COCONUT:(CNP0077144);PubChem class - safety and toxic;PubChem:(329497)	69206018	799.36681	415.07153518676756	3486_sirius_3601	3601
-4291	1	1	1	1	0.26732937738989376	-69.43198738808417	0.9999999999999999	21.227886737943052	C19H30O7	[M + Na]+	SZOPSAFLRCYJCX	InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3	(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C	0.0	9820702;21630888;38346679;38346683;44715458;101641608;101641609;101449893;131752058	COCONUT:(CNP0289995);HMDB:(36822);KNApSAcK:(45497);Natural Products:(UNPD212116 UNPD226631 UNPD159381 UNPD163094 UNPD209743 UNPD209886 UNPD39453);PubChem:(9820702 21630888 38346679 38346683 44715458 101641608 101641609 101449893 131752058);SuperNatural:(SN00028433 SN00028431 SN00028430 SN00028432);CHEBI:(141407);ZINC bio:(ZINC31155429 ZINC31155433 ZINC31155438 ZINC31155443);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609898618	393.18921	354.2820556640625	2797_sirius_2880	2880
-4292	1	1	1	1	0.2672847802880457	-300.2537841206118	0.9999999999999999	99.60651250804187	C28H29NO7	[M + H]+	NMSWRVWDNXRBCV	InChI=1S/C28H29NO7/c1-5-35-24-14-19-15-26(30)29(20-10-7-17(8-11-20)28(31)32)27(21(19)16-25(24)36-6-2)18-9-12-22(33-3)23(13-18)34-4/h7-14,16,27H,5-6,15H2,1-4H3,(H,31,32)	4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoic Acid	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)O)C4=CC(=C(C=C4)OC)OC)OCC	4.30000019	1292902;1292905;2948248	COCONUT:(CNP0107448 CNP0377490);PubChem:(1292902 1292905 2948248);SuperNatural:(SN00084351 SN00084352);PubMed;ZINC bio:(ZINC09849442 ZINC09849444)	3153986	492.20222	602.15923828125	6420_sirius_6769	6769
-4293	1	1	1	1	0.26725692101622384	-273.8848591193708	0.9999999999999999	82.97838040290449	C24H32O9	[M - H2O + H]+	UDNVBKBWANAIGZ	InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3	2-[4-[(2R,3S)-3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)CO)OC)CCCO	1.10000002	11081087;14524442;71591634	COCONUT:(CNP0219216);Natural Products:(UNPD80360 UNPD131223);PubChem:(11081087 14524442 71591634);SuperNatural:(SN00285382 SN00362295)	3178498	447.20198	454.97	3967_sirius_4101	4101
-4294	1	1	1	1	0.26717115826177124	-43.43026531814005	0.9999999999999999	20.975280336416525	C22H41NO2	[M + Na]+	MWQCBVWCBTUPDQ	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)	Anandamide (20:2, n-6)	CCCCCC=CCC=CCCCCCCCCCC(=O)NCCO	6.69999981	5283444;49824003	PubChem:(5283444 49824003);PubMed;CHEBI:(73733)	98	374.30353	956.64	12145_sirius_13047	13047
-4295	1	1	1	1	0.26716607768547673	-374.5714133264882	0.9994974874371859	37.36797556129149	C19H23NO7	[M + H]+	XYWFFFYHYVKGEI	InChI=1S/C19H23NO7/c1-10-8-13(21)16(19(23)27-10)12(9-15(22)20-2)11-6-7-14(24-3)18(26-5)17(11)25-4/h6-8,12,21H,9H2,1-5H3,(H,20,22)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NC)C2=C(C(=C(C=C2)OC)OC)OC)O	1.39999998	121540998;125123277;125123278	PubChem:(121540998 125123277 125123278);COCONUT:(CNP0397797)	2097154	378.15514	470.14078125000003	4131_sirius_4276	4276
-4296	1	3	1	1	0.2671641922664804	-485.7238534463112	0.9999999999999999	64.53563851921358	C40H44N2O7	[M + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	665.32306	777.5994332885743	9718_sirius_10400	10400
-4297	1	2	1	2	0.26714327473661625	-442.9668003594306	0.011557788944723618	76.95088319431743	C30H30N6O6	[M + Na]+	OARVXDFNTLYMCJ	InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)	N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide	COC1=CC(=CC(=C1)C(=O)NC2C(C(OC2N3C=NC4=C(N=CN=C43)NCC5=CC=CC6=CC=CC=C65)CO)O)OC	3.0999999	446186;3250246;21145295;46936645;57496877	COCONUT:(CNP0021108);MeSH:(446186);PubChem:(446186 3250246 21145295 46936645 57496877);PubMed;PubChem class - bio and metabolites	18874438	593.21171	416.19244476318363	3495_sirius_3610	3610
-4298	1	1	1	1	0.2671000423723134	-287.2608531034915	0.9999999999999999	77.24727530431211	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26063	647.3827343749999	7418_sirius_7867	7867
-4299	1	1	1	1	0.26709519665656467	-298.2854383020746	0.9994974874371859	45.19064473569557	C26H27NO4	[M + H]+	LDOFBEQHEPICKS	InChI=1S/C26H27NO4/c1-19(28)27(17-20-8-11-23(29-2)12-9-20)15-14-24(21-6-4-3-5-7-21)22-10-13-25-26(16-22)31-18-30-25/h3-13,16,24H,14-15,17-18H2,1-2H3	Oprea1_413400	CC(=O)N(CCC(C1=CC=CC=C1)C2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)OC	4.80000019	1426729;1426730;3705380	COCONUT:(CNP0396570);PubChem:(1426729 1426730 3705380);SuperNatural:(SN00049906 SN00049907);ZINC bio:(ZINC01321636 ZINC01321637)	3153922	418.2022	852.0	10588_sirius_11343	11343
-4300	1	1	1	1	0.26704156962735515	-21.263092418439584	0.9999999999999999	97.00159420448345	C18H19NO4	[M + H]+	HORZNQYQXBFWNZ	InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3	2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O	2.29999995	14539910;14539911;126422567	HMDB:(33357);SuperNatural:(SN00301667);ZINC bio:(ZINC14557980);additional;MeSH:(14539911);PubMed;COCONUT:(CNP0235875);KNApSAcK:(35705);Natural Products:(UNPD93492);PubChem:(14539910 14539911 126422567);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439262	314.13909	245.60086059570312	1272_sirius_1306	1306
-4301	1	1	1	1	0.26700695966781085	-221.55294664831374	0.9999999999999999	83.73172681384064	C17H29NO	[M + H]+	ZBJGGLXQNXXXRO	InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3	Microgrewiapine A	CCCCC=CC=CC=CC1CCC(C(N1C)C)O	4.30000019	71576920	COCONUT:(CNP0141823);Natural Products:(UNPD219177);PubChem:(71576920);MeSH:(71576920);PubMed;KEGG Mine	8592064582	264.2325	408.15494628906254	3414_sirius_3527	3527
-4302	1	1	2	2	0.2669949468336812	-155.8837817035178	0.9999999999999999	62.762452671188484	C16H12N2O4	[M + H]+	BKKXRPZAWAUFKA	InChI=1S/C16H12N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8H,1-2H3	null	COC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC	2.29999995	10756325	COCONUT:(CNP0227669);Natural Products:(UNPD71166);PubChem:(10756325);SuperNatural:(SN00363167)	3178498	297.08787	440.95116188049315	3761_sirius_3881	3881
-4303	1	1	1	1	0.2669834284136119	-5.673970630659022	0.9999999999999999	34.956383136129325	C42H80NO8P	[M + Na]+	IRYMXEVDAKMFIF	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	13.0	52922228;52922229;134739192;134739193;138180278;138180279	COCONUT:(CNP0084286);HMDB:(7880);PubChem:(52922228 52922229 134739192 134739193 138180278 138180279);CHEBI:(89518);PubChem class - bio and metabolites;YMDB:(1816);Lipid:(PC 34:2)	4313907242	780.55422	981.1174336356214	12482_sirius_13432	13432
-4304	1	1	1	1	0.266933160363888	-234.79178757313605	0.9999999999999999	48.75931698621617	C22H22N2O3	[M + H]+	MZSZWGWXRBCJKJ	InChI=1S/C22H22N2O3/c1-26-14-11-12-20(27-2)19(13-14)24-22(25)21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,24,25)	null	COC1=CC(=C(C=C1)OC)NC(=O)C2=C3CCCCC3=NC4=CC=CC=C42	4.19999981	24208958	PubChem:(24208958);PubChem class - safety and toxic	67108866	363.17073	533.1919921875	5134_sirius_5357	5357
-4305	1	1	1	1	0.2668123733185306	-254.64038353712192	0.9999999999999999	58.65057406862901	C22H24N4O7	[M + H]+	WRULECOHKKXWKM	InChI=1S/C22H24N4O7/c23-14-7-12-4-5-17(27)18(9-12)33-13-3-1-2-11(6-13)8-16(22(31)32)26-21(30)15(10-19(24)28)25-20(14)29/h1-6,9,14-16,27H,7-8,10,23H2,(H2,24,28)(H,25,29)(H,26,30)(H,31,32)	null	C1C(C(=O)NC(C(=O)NC(CC2=CC(=CC=C2)OC3=C(C=CC1=C3)O)C(=O)O)CC(=O)N)N	-0.193414062	""	COCONUT:(CNP0278608);Natural Products:(UNPD149095);SuperNatural:(SN00280536)	3178496	457.17248	205.33814697265626	889_sirius_914	914
-4306	1	1	1	1	0.26680768002194766	-210.13123070106457	0.9999999999999999	41.47680685189174	C26H39NO3	[M + Na]+	FHGZNIDQJQMEQT	InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)C1=CC=C(C=C1)O	7.4000001	49844192	COCONUT:(CNP0187085);Natural Products:(UNPD24595);PubChem:(49844192);SuperNatural:(SN00225987)	3178498	436.28291	963.1524999999999	12239_sirius_13154	13154
-4307	1	1	1	1	0.266775854580462	-250.42509038012355	0.9999999999999999	36.29159882445689	C22H31NO4	[M + H]+	LBINNMJXZZEDOO	InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3	Oxybutynin N-oxide	CC[N+](CC)(CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O)[O-]	3.5999999	168892;92285665;92285666	MeSH:(168892);Training Set;PubChem:(168892 92285665 92285666);PubMed;additional	540742	374.23312	660.980625	7610_sirius_8065	8065
-4308	1	1	1	1	0.2667490431469595	-15.032604881659076	0.9999999999999999	60.69582073324416	C22H22O10	[M + H]+	ABRULANJVVJLFI	InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3	Swertisin	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O	0.5	124034;369636;44258316;91433212	SuperNatural:(SN00285269 SN00162791 SN00158569);additional;MeSH:(124034);PubMed;COCONUT:(CNP0186061 CNP0219425);KNApSAcK:(6125);Natural Products:(UNPD12407 UNPD166201);PubChem:(124034 369636 44258316 91433212);CHEBI:(131838);KEGG:(C17835);Training Set;Biocyc:(CPD-21622)	3721590	447.12909	308.0997265625	2189_sirius_2246	2246
-4309	1	1	1	1	0.266744179437683	-526.0523157233267	5.025125628140704E-4	125.41476293266074	C42H65NO9	[M + H]+	MBLGULIYPCQRPY	InChI=1S/C42H65NO9/c1-6-7-8-10-26-20-39(23-44)32-13-14-38(4)34-27(17-28(22-43-15-9-16-51-5)36-29(34)19-33(45)52-36)21-40(38,48)42(32,50)37(47)31-18-25(24(2)3)11-12-30(35(26)46)41(31,39)49/h17,19,23-27,30-32,34-37,43,46-50H,6-16,18,20-22H2,1-5H3/p+1	null	CCCCCC1CC2(C3CCC4(C5C(CC4(C3(C(C6C2(C(C1O)CCC(C6)C(C)C)O)O)O)O)C=C(C7C5=CC(=O)O7)C[NH2+]CCCOC)C)C=O	0.0	""	COCONUT:(CNP0096830 CNP0405979);SuperNatural:(SN00168814)	3145728	728.47385	898.394375	11197_sirius_11990	11990
-4310	1	1	1	1	0.26674405807622953	-141.74776093970942	0.9999999999999999	67.56626546453634	C13H19NO2	[M + H]+	DNSFMKGQWLZMOJ	InChI=1S/C13H19NO2/c1-9-6-5-7-10(2)13(9)16-8-11(3)14-12(4)15/h5-7,11H,8H2,1-4H3,(H,14,15)	ACMC-20lues	CC1=C(C(=CC=C1)C)OCC(C)NC(=O)C	2.54442215	567741;11229767;14928496	NORMAN:(NS00014445);Training Set;PubChem:(567741 11229767 14928496);additional	802818	222.14919	465.585844116211	4084_sirius_4226	4226
-4311	1	1	1	1	0.2666604470661767	-131.54637855008434	0.9974874371859296	46.08147328705367	C12H13N3O7	[M + H]+	AHFFWTMLFDZSOF	InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)	AmbotzHAA7890	C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)C(=O)O)[N+](=O)[O-]	-2.79999995	104545;3017450;40488247	NORMAN:(NS00055651);MeSH:(104545);PubChem:(104545 3017450 40488247);PubMed;ZINC bio:(ZINC04521526 ZINC04521527)	270406	312.0833	75.13	440_sirius_450	450
-4312	1	3	1	1	0.26664402274707494	-260.1671330068205	0.9999999999999999	72.53010836933215	C38H42N2O6	[M + H]+	KASRWHCPBUYVDP	InChI=1S/C38H42N2O6/c1-39-16-14-28-29-22-33(37(44-6)35(28)42-4)45-26-11-7-10-24(17-26)20-31-34-25(13-15-40(31)2)21-32(41-3)36(43-5)38(34)46-27-12-8-9-23(18-27)19-30(29)39/h7-12,17-18,21-22,30-31H,13-16,19-20H2,1-6H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=CC=C4)OC5=C(C(=C6CCN(C(C6=C5)CC7=CC(=CC=C7)O3)C)OC)OC)OC)OC	7.63933611	""	COCONUT:(CNP0358580)	2097152	623.31177	751.934375	9400_sirius_10051	10051
-4313	1	1	1	1	0.2665234788518194	-240.7356371649857	0.9999999999999999	113.51117425050988	C23H30N2O4	[M + H]+	BKRVEXJQEGMTGK	InChI=1S/C23H30N2O4/c26-20-14-8-6-12-18(20)22(28)24-16-10-4-2-1-3-5-11-17-25-23(29)19-13-7-9-15-21(19)27/h6-9,12-15,26-27H,1-5,10-11,16-17H2,(H,24,28)(H,25,29)	N,N''-1,9-Nonanediylbis(2-hydroxybenzamide)	C1=CC=C(C(=C1)C(=O)NCCCCCCCCCNC(=O)C2=CC=CC=C2O)O	5.5999999	3076081	PubChem:(3076081);PubChem class - safety and toxic	67108866	399.22814	689.9853125	8283_sirius_8828	8828
-4314	1	1	1	1	0.2665045349254137	-110.1142172040099	0.9999999999999999	170.19801944423685	C22H36O3	[M + H]+	LZGVQJDYLAUCGI	InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h15,19-20H,2,7-14H2,1,3-6H3	null	CC(CCC1C(=C)CCC2C1(CC(=O)CC2(C)C)C)CCOC(=O)C	5.0	75368758;100855366;124798575;124798576;124798577	COCONUT:(CNP0348895);Training Set;PubChem:(75368758 100855366 124798575 124798576 124798577);additional	2637826	349.27375	829.9375	10307_sirius_11043	11043
-4315	1	1	2	2	0.26643803532659166	-116.98846117332504	0.9999999999999999	111.18253374415782	C15H20O4	[M + H]+	YSXMEQLBMFBNHF	InChI=1S/C15H20O4/c1-10(2)12(16)7-6-11-8-13(17-3)15(19-5)14(9-11)18-4/h6-10H,1-5H3	4-Methyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one	CC(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	3.0	6446790	PubChem:(6446790);PubChem class - safety and toxic	67108866	265.14343	709.7421875	8659_sirius_9235	9235
-4316	1	1	1	1	0.26639701223813866	-55.65868079341142	0.9999999999999999	114.92304572306139	C25H40O12	[M + H]+	WFPIBPNFVGJKFH	InChI=1S/C25H40O12/c1-11-7-13(28)8-25(3,4)14(11)6-5-12(2)34-24-22(20(32)18(30)16(10-27)36-24)37-23-21(33)19(31)17(29)15(9-26)35-23/h5-7,12,14-24,26-27,29-33H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C	-1.13218796	""	COCONUT:(CNP0129287);Natural Products:(UNPD228879 UNPD209908)	2129920	533.25982	314.12359375	2269_sirius_2328	2328
-4317	1	1	3	3	0.2663951012630528	-105.87220654393647	0.9999999999999999	53.75443892163497	C11H10N2O2	[M + H]+	YYEOXPLPYNYVRY	InChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)	5-benzyl-1H-pyrazole-3-carboxylic Acid	C1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O	2.0	11041813	PubChem class - safety and toxic;PubChem:(11041813);PubMed	67108930	203.08209	101.52669553279877	565_sirius_577	577
-4318	1	1	3	3	0.2663631855033899	-35.84898490042462	0.9999999999999999	182.75666591602985	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18088	380.510859375	3085_sirius_3174	3174
-4319	1	1	1	1	0.26627131177930163	-322.75586969209246	0.9999999999999999	56.92353873559094	C34H40O10	[M + Na]+	PBDAJSUSMKDVAS	InChI=1S/C34H40O10/c1-16-18(19-12-25(37)44-31(19)39)11-20-26(16)34(4)21(13-24(36)40-5)33(3)23(43-30(38)17-9-7-6-8-10-17)14-22(35)32(2)15-41-27(28(32)33)29(34)42-20/h6-10,12,18,20-23,25,27-29,35,37H,11,13-15H2,1-5H3	null	CC1=C2C(CC1C3=CC(OC3=O)O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	2.5	71681763	COCONUT:(CNP0117495);Natural Products:(UNPD228125);PubChem:(71681763)	2129922	631.2533	919.0256372070313	11511_sirius_12346	12346
-4320	1	1	1	1	0.2661569290111232	-54.61899973295604	0.9999999999999999	34.156671554700694	C16H15NO2	[M + H]+	ISBOAERTDPBEOC	InChI=1S/C16H15NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)	N-(1-oxo-1-phenylpropan-2-yl)benzamide	CC(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.0	2751580;7054941;7054942;71360103;135050800;135050819	COCONUT:(CNP0158755);PubChem:(2751580 7054941 7054942 71360103 135050800 135050819);SuperNatural:(SN00125157 SN00125158);ZINC bio:(ZINC03846885 ZINC03846886)	3153922	254.11773	619.4525280761719	6806_sirius_7196	7196
-4321	1	1	2	2	0.2661463514020559	-126.36973696862715	0.9999999999999999	223.9259264038248	C25H36O3	[M - H2O + H]+	KWZUECIPBRPVAL	InChI=1S/C25H36O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-20H,6,8-13H2,1-5H3	(1S,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde	CC1(CCCC2(C1CCC3(C2CC(=O)C4(C3CC=C(C4C=O)C=O)C)C)C)C	5.0999999	21574233;23425747;46882940;102597522;102597527	COCONUT:(CNP0288779);Natural Products:(UNPD96751 UNPD19893);PubChem:(21574233 23425747 46882940 102597522 102597527);SuperNatural:(SN00294678 SN00404014);PubMed	3178562	367.26316	822.3745153045654	10219_sirius_10951	10951
-4322	1	1	1	1	0.26611231531394935	-34.94163404838666	0.9999999999999999	107.59044932807144	C28H32O15	[M + H]+	GHHBRJNUNAWXEV	InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3	6,8-Di-C-glucopyranosylgenkwanin	COC1=C(C(=C2C(=O)C=C(OC2=C1C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O	-1.89999998	14583627;44258334;44258338;102147928;131752186	COCONUT:(CNP0119429);HMDB:(37414);KNApSAcK:(6283);Natural Products:(UNPD83028);PubChem:(14583627 44258334 44258338 102147928 131752186);SuperNatural:(SN00363266);PubChem class - bio and metabolites;KEGG Mine	8609890330	609.18213	299.8175	2045_sirius_2100	2100
-4323	1	1	1	1	0.2660682680870796	-62.71616256036869	0.9999999999999999	78.21079627067459	C12H20O9	[M + H3N + H]+	DRHJKGSKCABSKP	InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2	null	C1=CC(C(C(C1O)O)O)OC2C(C(C(C(O2)CO)O)O)O	-3.70000005	10828590;102316972	COCONUT:(CNP0172578);Natural Products:(UNPD87545);PubChem:(10828590 102316972);SuperNatural:(SN00356447)	3178498	326.14522	202.063125	871_sirius_896	896
-4324	1	1	1	1	0.2660170610333365	-56.346534377990174	0.9999999999999999	77.76996138759026	C30H32O19	[M + H]+	PSZBCORWZMVATQ	InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)	Kaempferol 3-(6''''-malonylglucoside)-7-glucoside	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O	-1.39999998	44258878;74978040;102076691	COCONUT:(CNP0233696);KNApSAcK:(5890);Natural Products:(UNPD68957);PubChem:(44258878 74978040 102076691);SuperNatural:(SN00235346)	3178514	697.16134	265.96625	1532_sirius_1571	1571
-4325	1	1	1	1	0.2659864684290726	-143.68980900562195	0.9999999999999999	73.39562430537055	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13299	676.425625	8049_sirius_8562	8562
-4326	1	1	1	2	0.26587369839279423	-261.83865123322823	0.9723618090452263	48.32214071871487	C33H40O11	[M + H]+	SSMJCVGYZNGJRS	InChI=1S/C33H40O11/c1-18-13-14-23(40-19(2)34)26-30(18,5)27(41-20(3)35)28(42-21(4)36)32(7)31(26,6)24(15-33(44-32)16-25(37)39-17-33)43-29(38)22-11-9-8-10-12-22/h8-12,23-24,26-28H,1,13-17H2,2-7H3	null	CC(=O)OC1CCC(=C)C2(C1C3(C(CC4(CC(=O)OC4)OC3(C(C2OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5)C)C	3.5999999	11039362	COCONUT:(CNP0316474);KNApSAcK:(46393);Natural Products:(UNPD2707);PubChem:(11039362);SuperNatural:(SN00383877)	3178514	613.26654	895.6959118652344	11163_sirius_11954	11954
-4327	1	1	1	10	0.26585726091064005	-243.05344509989015	0.18040201005025128	80.93048667127478	C37H68N2O13	[M + H]+	KYTWXIARANQMCA	InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3	Erythromycin oxime	CCC1C(C(C(C(=NO)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	2.47023511	3732385;5483652;6537896;12094123;10887159;9918903;10963718;12766171;12766172;12766175;12766176;11136409;11399989;11399990;11411640;18397722;18397878;16395527;16398213;23229406;23232419;45357806;44335750;52951090;51346747;57347513;60055875;60182245;59032333;57587184;59093565;59109788;58583205;58649460;59911702;59974393;59975183;71965857;71306781;89058375;89058376;89075365;124511469;124511470;124511529;125183287;125462962;124746288;124746289;124746290;124870974;124870975;124870976;124870977;124870978;124870979;124870980;124894477;124939222;126455922;129627289;131664855;133269418;131698850;131705965;133611788;131846700;133688274;132274078;139595848	NORMAN:(NS00003654);COCONUT:(CNP0054408 CNP0251385);PubChem:(3732385 5483652 6537896 12094123 10887159 9918903 10963718 12766171 12766172 12766175 12766176 11136409 11399989 11399990 11411640 18397722 18397878 16395527 16398213 23229406 23232419 45357806 44335750 52951090 51346747 57347513 60055875 60182245 59032333 57587184 59093565 59109788 58583205 58649460 59911702 59974393 59975183 71965857 71306781 89058375 89058376 89075365 124511469 124511470 124511529 125183287 125462962 124746288 124746289 124746290 124870974 124870975 124870976 124870977 124870978 124870979 124870980 124894477 124939222 126455922 129627289 131664855 133269418 131698850 131705965 133611788 131846700 133688274 132274078 139595848);SuperNatural:(SN00114959 SN00116459 SN00116460 SN00114957 SN00114958);MeSH:(3732385 5483652 6537896 12766172 57347513 71306781 131698850 132274078);PubChem class - safety and toxic;PubMed	70516806	749.47979	937.38	11824_sirius_12692	12692
-4328	1	1	1	1	0.2658424626434439	-158.0427102200291	0.9999999999999999	77.53177865962645	C27H28O14	[M + H]+	KXALSSRTJSXPSV	InChI=1S/C27H28O14/c1-37-14-8-15(40-27-22(34)19(31)21(33)25(41-27)26(35)36)16-11(28)7-13(10-5-3-2-4-6-10)39-23(16)17(14)24-20(32)18(30)12(29)9-38-24/h2-8,12,18-22,24-25,27,29-34H,9H2,1H3,(H,35,36)	null	COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)C5C(C(C(CO5)O)O)O	-1.20000005	131833623	HMDB:(127259);PubChem:(131833623);PubChem class - bio and metabolites	16777226	577.15604	333.49328125	2530_sirius_2607	2607
-4329	1	1	1	2	0.26566674466317297	-146.01354042280516	0.9874371859296482	26.03534050950848	C22H24O7	[M + Na]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	423.14225	600.8062500000001	6408_sirius_6756	6756
-4330	1	1	1	1	0.2656666920151437	-6.301655316378616	0.9999999999999999	33.616760479355825	C42H80NO8P	[M + H]+	JLPULHDHAOZNQI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	bmse001027	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	122218;122219;446962;6021688;5287971;5289212;5313188;5313189;5313190;5313191;6438359;14389437;16213884;46931123;46936342;46936343;53962048;53962049;87506244;87506245;124586127;131705014;131705015;131706484	HMDB:(7973);PubChem class - food;SuperNatural:(SN00358385);additional;MeSH:(446962 5287971 5313188 6438359 16213884);Plantcyc:(CPD-8158);PubMed;Lipid:(PC 34:2);COCONUT:(CNP0017699 CNP0350811 CNP0398442);Natural Products:(UNPD68627);PubChem:(122218 122219 446962 6021688 5287971 5289212 5313188 5313189 5313190 5313191 6438359 14389437 16213884 46931123 46936342 46936343 53962048 53962049 87506244 87506245 124586127 131705014 131705015 131706484);CHEBI:(73002 60475);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(1845);Training Set;PubChem class - drug;Biocyc:(CPD-8158)	4550543470	758.56993	935.480000381307	11800_sirius_12661	12661
-4331	1	1	2	2	0.2656582090785955	-29.387701617164343	0.9999999999999999	166.79679958750677	C22H28O6	[M + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	389.19665	648.2589208984375	7450_sirius_7899	7899
-4332	1	1	1	1	0.26553596292067344	-383.39661452097187	0.22914572864321608	26.845324188024954	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.28183	688.5964013671875	8267_sirius_8810	8810
-4333	1	1	1	1	0.2655130439154948	-132.94088367059197	0.9999999999999999	73.13492620382799	C17H17NO5	[M + H]+	ODTCNJWUFHCFJB	InChI=1S/C17H17NO5/c1-23-15-10-11(7-8-14(15)19)9-13(17(21)22)18-16(20)12-5-3-2-4-6-12/h2-8,10,13,19H,9H2,1H3,(H,18,20)(H,21,22)	Tyrosine, N-benzoyl-3-methoxy-	COC1=C(C=CC(=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2)O	2.4000001	4055155;12681283;12681284	COCONUT:(CNP0315038);KNApSAcK:(34770);PubChem class - safety and toxic;PubChem:(4055155 12681283 12681284);ZINC bio:(ZINC00391668 ZINC00391669)	69214226	316.1187	174.77125	679_sirius_698	698
-4334	1	1	1	1	0.26542570956137285	-82.01696693680229	0.9999999999999999	23.215304807834517	C16H28O8	[M + Na]+	DRSCIEPOLIOTEZ	InChI=1S/C16H28O8/c1-16(2,22)9-4-3-8(5-10(9)18)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h5,9-15,17-22H,3-4,6-7H2,1-2H3	null	CC(C)(C1CCC(=CC1O)COC2C(C(C(C(O2)CO)O)O)O)O	-1.03550375	""	COCONUT:(CNP0255434);Natural Products:(UNPD128191);SuperNatural:(SN00326611)	3178496	371.16813	275.18828125	1669_sirius_1711	1711
-4335	1	1	2	2	0.26541912669944645	-7.027895241197332	0.9999999999999999	145.3858076477548	C20H22O6	[M - H2O + H]+	HGXBRUKMWQGOIE	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3	bmse010297	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	2.29999995	73399;637584;234817;5317110;10522367;12309636;12309637;12309638;12309639;17750970;21115235;25244056;59330551;69086637;70922544;137705081	SuperNatural:(SN00158047 SN00007003 SN00314211 SN00300033 SN00157362);ZINC bio:(ZINC04098921);additional;MeSH:(73399 234817 637584 17750970 137705081);Plantcyc:(CPD-8905 CPD-8906);PubMed;COCONUT:(CNP0282729);KNApSAcK:(587);Natural Products:(UNPD17050 UNPD63173 UNPD64916 UNPD92647 UNPD170052);PubChem:(73399 637584 234817 5317110 10522367 12309636 12309637 12309638 12309639 17750970 21115235 25244056 59330551 69086637 70922544 137705081);CHEBI:(40 132821 67245);PubChem class - bio and metabolites;KEGG:(C05366 C20455);Training Set;Biocyc:(CPD-8905 CPD-8906)	20638070	341.13871	459.59578125	4012_sirius_4149	4149
-4336	1	1	1	1	0.2653103163242281	-123.58528895753146	0.9999999999999999	11.672785504792255	C21H34O11	[M + Na]+	RKKLMLPXHGWOKI	InChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3	Patriridoside I	CC1COC2(C1CC=C2C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O	-2.70000005	71458434	COCONUT:(CNP0119320);Natural Products:(UNPD225226);PubChem:(71458434);PubMed	2129986	485.19975	283.599375	1788_sirius_1834	1834
-4337	1	1	1	1	0.2652702757997967	-407.0896978890159	0.9999999999999999	39.88094969591318	C35H40N2O6	[M + H]+	LUOUCHOLMUUZBO	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)	Linazolast	CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC	6.4000001	130639;6439232;20839274	MeSH:(6439232);PubChem:(130639 6439232 20839274);PubMed;PubChem class - bio and metabolites	16777286	585.29649	616.2959752941131	6709_sirius_7087	7087
-4338	1	1	1	1	0.2652431341334522	-188.81534981295258	0.9999999999999999	73.74307113331534	C20H17NO6	[M + H]+	HFBBUUABESBUKH	InChI=1S/C20H17NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(22)6-12-2-3-15-19(27-10-24-15)18(12)20(21)23/h2-3,7-8H,4-6,9-10H2,1H3	null	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1=O)C5=C(C=C4)OCO5)OCO3	2.4000001	101916234	PubChem:(101916234);KNApSAcK:(27557)	18	368.11317	809.0084374999999	10047_sirius_10760	10760
-4339	1	1	3	3	0.2651923726582286	-66.74808551718483	0.9999999999999999	66.98781879361343	C23H30O7	[M - H4O2 + H]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	383.18588	520.2175	4869_sirius_5073	5073
-4340	1	1	1	1	0.26517338549076785	-13.501786354324757	0.9999999999999999	14.956414566590986	C42H78NO8P	[M + H]+	JMAYDGBZRHQJAT	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1	1-16:0-2-18:3-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	5313195;5313196;5313197;10771393;24778701;24778702;101592377;134741448	COCONUT:(CNP0082386);HMDB:(7975);PubChem:(5313195 5313196 5313197 10771393 24778701 24778702 101592377 134741448);CHEBI:(84789);PubChem class - bio and metabolites;YMDB:(1847);Plantcyc:(CPD-8159);Biocyc:(CPD-8159);Lipid:(PC 34:3)	4314040362	756.55484	918.9900244051405	11502_sirius_12335	12335
-4341	1	1	1	1	0.2651463622218823	-139.5082089690052	0.9999999999999999	68.57677860709083	C16H14N2O4	[M + H]+	GCUQCANQGRIXCD	InChI=1S/C16H14N2O4/c1-22-15-4-2-3-13(11-15)17-16(19)10-7-12-5-8-14(9-6-12)18(20)21/h2-11H,1H3,(H,17,19)	N-(3-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide	COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]	3.33851004	690306;690307	PubChem:(690306 690307);PubMed;CHEBI:(120786)	98	299.10334	201.82033447265627	877_sirius_902	902
-4342	1	1	1	1	0.26511853454955003	-159.81406365439446	0.9999999999999999	93.73609602727959	C14H25NO2	[M - H2O + H]+	ROQCVXISIDHPHZ	InChI=1S/C14H25NO2/c16-3-1-15(2-4-17)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,16-17H,1-10H2	2,2''-(1-Adamantylimino)diethanol	C1C2CC3CC1CC(C2)(C3)N(CCO)CCO	1.60000002	64156	PubChem class - safety and toxic;PubChem:(64156);PubMed	67108930	222.1858	585.7950000000001	6128_sirius_6460	6460
-4343	1	1	1	1	0.2650875598571875	-13.812406176715555	0.9999999999999999	28.028473357122003	C42H80NO8P	[M + Na]+	IRYMXEVDAKMFIF	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	13.0	52922228;52922229;134739192;134739193;138180278;138180279	COCONUT:(CNP0084286);HMDB:(7880);PubChem:(52922228 52922229 134739192 134739193 138180278 138180279);CHEBI:(89518);PubChem class - bio and metabolites;YMDB:(1816);Lipid:(PC 34:2)	4313907242	780.55448	951.9793104481472	12069_sirius_12961	12961
-4344	1	1	1	1	0.2648792073492556	-177.15474040817048	0.9999999999999999	91.0453351141697	C13H19NO8	[M + H]+	KUKWFTKEWYWCJH	InChI=1S/C13H19NO8/c1-6(15)14-11-10(5-19-7(2)16)22-13(21-9(4)18)12(11)20-8(3)17/h10-13H,5H2,1-4H3,(H,14,15)	null	CC(=O)NC1C(OC(C1OC(=O)C)OC(=O)C)COC(=O)C	-1.08821261	54014128;70004099	COCONUT:(CNP0131169);Natural Products:(UNPD34697);PubChem:(54014128 70004099);SuperNatural:(SN00357934)	3178498	318.1189	304.09765625	2130_sirius_2187	2187
-4345	1	1	1	1	0.2648641037534402	-279.4762687208909	0.9999999999999999	84.94890369241172	C28H46N2O2	[M + H]+	FKWHKBXVLNKTGT	InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32)	Stearoyl Serotonin	CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	8.57738018	594460	Training Set;PubChem:(594460);PubMed;CHEBI:(134065);additional	540770	443.36367	854.9513037109375	10620_sirius_11378	11378
-4346	1	1	1	1	0.26482663704742077	-49.740246959127276	0.9999999999999999	37.28152892351474	C16H15NO2	[M + H]+	ISBOAERTDPBEOC	InChI=1S/C16H15NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)	N-(1-oxo-1-phenylpropan-2-yl)benzamide	CC(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.0	2751580;7054941;7054942;71360103;135050800;135050819	COCONUT:(CNP0158755);PubChem:(2751580 7054941 7054942 71360103 135050800 135050819);SuperNatural:(SN00125157 SN00125158);ZINC bio:(ZINC03846885 ZINC03846886)	3153922	254.11755	512.8852757072448	4717_sirius_4910	4910
-4347	1	1	1	1	0.2648012736420748	-292.4814357283956	0.9999999999999999	5.719068100220629	C23H31NO3	[M + Na]+	CHOLQJRIMZGPNC	InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2	null	C1CCN(CC1)C(=O)C=CCCCCCCC=CC2=CC3=C(C=C2)OCO3	5.9000001	44453655	COCONUT:(CNP0248946);Natural Products:(UNPD130780 UNPD218250 UNPD185558);PubChem:(44453655);SuperNatural:(SN00158972 SN00258432);Training Set;PubMed	3194946	392.22021	839.3321093750001	10411_sirius_11154	11154
-4348	1	1	3	3	0.2646129639361811	-73.40224406750575	0.9999999999999999	152.8766402659727	C13H14O4	[M + H]+	JRKSVIUQRJEQDF	InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)	5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid	COC1=C(C=C(C=C1)C=CC=CC(=O)O)OC	2.29102468	344509;5385200;6992944;92529813;92529814;92529815	COCONUT:(CNP0300966);Training Set;PubChem:(344509 5385200 6992944 92529813 92529814 92529815)	2113538	235.09675	669.365	7813_sirius_8292	8292
-4349	1	1	1	1	0.2646101337750719	-310.31483627838924	0.9994974874371858	36.065655408692095	C15H23NO5	[M + H]+	GSFPZJQNMMHOQO	InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3	4-[2-(methylamino)ethyl]phenyl 6-deoxy-beta-D-gulopyranoside	CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC)O)O)O	0.707582891	183334;13877703;11972414;21550872;20407216	COCONUT:(CNP0112896 CNP0317964);Natural Products:(UNPD78012);PubChem:(183334 13877703 11972414 21550872 20407216);SuperNatural:(SN00283716 SN00167763)	3178498	298.1657	76.315	513_sirius_524	524
-4350	1	1	2	2	0.26457666485946607	-64.76751946134584	0.9999999999999999	183.39217559167292	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11244	675.7554248046874	8032_sirius_8541	8541
-4351	1	1	1	1	0.26456131972935115	-8.735229060537284	0.9999999999999999	21.746080514331535	C42H80NO8P	[M + Na]+	JLPULHDHAOZNQI	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	bmse001027	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	122218;122219;446962;6021688;5287971;5289212;5313188;5313189;5313190;5313191;6438359;14389437;16213884;46931123;46936342;46936343;53962048;53962049;87506244;87506245;124586127;131705014;131705015;131706484	HMDB:(7973);PubChem class - food;SuperNatural:(SN00358385);additional;MeSH:(446962 5287971 5313188 6438359 16213884);Plantcyc:(CPD-8158);PubMed;Lipid:(PC 34:2);COCONUT:(CNP0017699 CNP0350811 CNP0398442);Natural Products:(UNPD68627);PubChem:(122218 122219 446962 6021688 5287971 5289212 5313188 5313189 5313190 5313191 6438359 14389437 16213884 46931123 46936342 46936343 53962048 53962049 87506244 87506245 124586127 131705014 131705015 131706484);CHEBI:(73002 60475);PubChem class - bio and metabolites;PubChem class - safety and toxic;YMDB:(1845);Training Set;PubChem class - drug;Biocyc:(CPD-8158)	4550543470	780.55419	977.2253564453125	12413_sirius_13346	13346
-4352	1	1	1	1	0.2645540115035491	-7.865279733271391	0.9999999999999999	16.66846389826187	C42H80NO8P	[M + Na]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	780.5543	982.645	12551_sirius_13519	13519
-4353	1	1	1	1	0.26445274081747067	-151.86337819618709	0.9999999999999999	18.670996978065443	C22H24O6	[M + H]+	NURXSAWWSQDCDU	InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3	null	CC1C(OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC	4.5999999	122177529	COCONUT:(CNP0078794);PubChem:(122177529);PubMed	2097218	385.16497	625.9849999999999	6966_sirius_7370	7370
-4354	1	1	1	1	0.2644169840054839	-102.1319155290089	0.9999999999999999	112.33217927743617	C24H30O8	[M + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	447.2018	569.4790625	5788_sirius_6081	6081
-4355	1	1	1	1	0.26436635628689503	-210.0331806763439	0.9999999999999999	133.5431508405764	C22H35NO2	[M + H]+	OVKKNJPJQKTXIT	InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide (20:5, n-3)	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO	4.69999981	5283450;13604139;44373478;54171584;101438819	COCONUT:(CNP0001524);HMDB:(13649);PubChem:(5283450 13604139 44373478 54171584 101438819);CHEBI:(71467);additional;PubChem class - bio and metabolites;Training Set;PubMed	19415146	346.27446	812.3356249999999	10099_sirius_10819	10819
-4356	1	5	1	3	0.2643168190918458	-321.70890804371624	0.013065326633165831	70.67576649601882	C37H46O16	[M + H3N + H]+	WMRGZRXKBZGTEN	InChI=1S/C37H46O16/c1-46-24-12-19(7-8-23(24)41)30(42)28(15-39)51-36-26(48-3)13-20(14-27(36)49-4)34-22(17-50-37-33(45)32(44)31(43)29(16-40)52-37)21-10-18(6-5-9-38)11-25(47-2)35(21)53-34/h5-8,10-14,22,28-34,37-45H,9,15-17H2,1-4H3	null	COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)C=CCO	0.5	102316554;102316555;102316557;102316558	COCONUT:(CNP0324472);KNApSAcK:(44071);Natural Products:(UNPD87261);PubChem:(102316554 102316555 102316557 102316558);SuperNatural:(SN00261637)	3178514	764.31313	385.2907421875	3158_sirius_3250	3250
-4357	1	1	1	1	0.2642636323360002	-118.42210865272949	0.9999999999999999	61.05728790748958	C18H13NO4	[M + H]+	QBHRSPJCSJXYCI	InChI=1S/C18H13NO4/c1-21-13-4-2-11(3-5-13)18(20)17-14-9-16-15(22-10-23-16)8-12(14)6-7-19-17/h2-9H,10H2,1H3	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4	3.5999999	11438218	COCONUT:(CNP0322517);Natural Products:(UNPD84178);PubChem:(11438218);SuperNatural:(SN00143366)	3178498	308.09225	728.37671875	9042_sirius_9658	9658
-4358	1	1	1	1	0.2641579129156874	-126.15877781907443	0.9999999999999999	89.15890257441554	C20H23NO4	[M + H]+	AIMIUKXZGWNRJP	InChI=1S/C20H23NO4/c1-23-17-6-4-14(11-19(17)24-2)7-9-21-20(22)13-15-3-5-16-8-10-25-18(16)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22)	null	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC3=C(CCO3)C=C2)OC	3.0	71755346	COCONUT:(CNP0294978);PubChem:(71755346);SuperNatural:(SN00116277)	3145730	342.17028	600.640625	6409_sirius_6757	6757
-4359	1	1	1	1	0.26412702555691797	-104.25812807100951	0.9999999999999999	63.88426954716633	C13H11NO2	[M + H]+	XFJZPGWVRLQCHP	InChI=1S/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)	2-methyl-6-phenylnicotinic acid	CC1=C(C=CC(=N1)C2=CC=CC=C2)C(=O)O	2.4000001	822960;6947223	PubChem class - safety and toxic;PubChem:(822960 6947223);PubMed	67108930	214.08699	533.23125	5138_sirius_5362	5362
-4360	1	1	1	4	0.2641181667422896	-270.3937318019203	0.2527638190954774	30.39226097511886	C28H23N5O5	[M + H]+	VCLOZUGEZMWXFF	InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)	null	COC1=C(C=C(C=C1)NC2=NC(=CN3C2=NC=C3)C4=CC(=CC=C4)C(=O)NC5=CC=C(C=C5)C(=O)O)OC	4.5	44189262	PubChem:(44189262);PubMed;PubChem class - bio and metabolites	16777282	510.17631	579.94	6031_sirius_6355	6355
-4361	1	1	1	1	0.26408301827035635	-229.58205860556617	0.9984924623115577	13.458959800982678	C22H33NO4	[M + Na]+	GYOGHROCTSEKDY	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3	Oprea1_600727	CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C	3.9000001	100781;435242;5322169;5461840;6604647;11538066;11545284;11552547;11660798;11667940;10317356;11494549;24153871;49788965;50990334;92131250;102086059;102421990;124762113;124762114;124762115;124762116;130289706;130289787;131632404;131705732;138107438;138113924;137706106	COCONUT:(CNP0121166 CNP0271205);KNApSAcK:(26716);Natural Products:(UNPD72202 UNPD40542 UNPD125329 UNPD13465 UNPD191041 UNPD229531 UNPD27696 UNPD89220 UNPD149088 UNPD165399 UNPD168329 UNPD191319 UNPD89892 UNPD73508 UNPD101124 UNPD219574 UNPD80941 UNPD106181);PubChem:(100781 435242 5322169 5461840 6604647 11538066 11545284 11552547 11660798 11667940 10317356 11494549 24153871 49788965 50990334 92131250 102086059 102421990 124762113 124762114 124762115 124762116 130289706 130289787 131632404 131705732 138107438 138113924 137706106);SuperNatural:(SN00163049 SN00401357 SN00163046 SN00163048 SN00160853 SN00295123 SN00161195 SN00252459 SN00311500 SN00166920 SN00329028 SN00228227 SN00306970 SN00236630 SN00169019 SN00403764 SN00394105 SN00296032 SN00163047 SN00230141 SN00305735 SN00243661 SN00163044);CHEBI:(69383 69386 69385);additional;MeSH:(100781 11667940);Training Set;PubMed	3719286	398.23094	731.7628125	9102_sirius_9724	9724
-4362	1	1	1	1	0.26398444250667635	-207.48811790856874	0.9999999999999999	96.35339811371902	C15H14O11	[M + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	371.06126	178.41048309326172	691_sirius_711	711
-4363	1	1	1	1	0.26397535690522245	-98.78951896081706	0.9999999999999999	87.21547625027091	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26028	330.4125	2493_sirius_2567	2567
-4364	1	1	1	1	0.26393862591310696	-117.09073079320721	0.9999999999999999	34.79855129412855	C27H24O6	[M + Na]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	467.14681	590.255625	6260_sirius_6601	6601
-4365	1	1	1	1	0.2637759196854181	-101.95393679121827	0.9999999999999999	172.93655985111835	C23H28O7	[M + H]+	FQGBAYLOQQYXRZ	InChI=1S/C23H28O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-13,18H,1,9H2,2-7H3	null	CC1C(C2(C=C(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC	3.72850037	""	COCONUT:(CNP0190324);Natural Products:(UNPD72817 UNPD72497);SuperNatural:(SN00281998 SN00322462)	3178496	417.19119	551.3199762725831	5495_sirius_5755	5755
-4366	1	1	1	2	0.2637307787414141	-237.98743664463154	0.9999999999999999	73.8026689821094	C31H48O16	[M - H2O + H]+	FLJKFRKXSGKIEW	InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)	Inerminoside A	CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CCC4(C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO	-1.10000002	4532976;11972489;25199979;25203899;45115024;54608174	COCONUT:(CNP0140376);MeSH:(11972489 54608174);PubChem:(4532976 11972489 25199979 25203899 45115024 54608174);PubMed	2097222	659.29214	423.9275	3563_sirius_3678	3678
-4367	1	1	1	1	0.26371042932844935	-75.70656122522134	0.9999999999999999	70.86651119794213	C19H36O3	[M + H]+	PEBIXVCZWGYSTN	InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22)	10-oxononadecanoic acid	CCCCCCCCCC(=O)CCCCCCCCC(=O)O	6.24566269	5312916	PubChem:(5312916);CHEBI:(138422)	34	313.27427	816.8866236200929	10146_sirius_10869	10869
-4368	1	1	1	1	0.2636959747058727	-70.0489908559476	0.9999999999999999	114.05418222617352	C21H34O3	[M + H]+	CADCSTMAPXTITJ	InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,18-20,22H,1,4-9,12-17H2,2H3	null	CC1C(C(C(=O)O1)CCCCCCC#CCCCCCCC=C)O	6.5	38360762;38360767;45360108;51694022;51694023	COCONUT:(CNP0087215);Training Set;PubChem:(38360762 38360767 45360108 51694022 51694023);ZINC bio:(ZINC31167184 ZINC31167189 ZINC31167192 ZINC31167195 ZINC35464335 ZINC35464338)	2121730	335.25869	654.5928173828124	7539_sirius_7993	7993
-4369	1	1	1	1	0.2636755527934298	-274.9136856249114	0.9999999999999999	46.31444704809262	C22H25NO7	[M + H]+	ALKOZBGCSKIQAN	InChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-8-4-3-5-9-14)29-22(18)28-16-11-7-6-10-15(16)26-2/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)	2-methoxyphenyl 2-(acetylamino)-4,6-O-benzylidene-2-deoxyhexopyranoside	CC(=O)NC1C(C2C(COC(O2)C3=CC=CC=C3)OC1OC4=CC=CC=C4OC)O	1.70000005	3163815;7263533;7263534;7263535;7263536;11892629;11892630;11892631;11892632;16409119;40816431;40816432	COCONUT:(CNP0393537);PubChem:(3163815 7263533 7263534 7263535 7263536 11892629 11892630 11892631 11892632 16409119 40816431 40816432);SuperNatural:(SN00078848 SN00078849);ZINC bio:(ZINC08765011 ZINC08765012)	3153922	416.17125	197.28739746093748	839_sirius_864	864
-4370	1	1	1	1	0.26363570008089643	-184.05130294476132	0.9999999999999999	62.88677042182872	C17H19NO6	[M + H3N + H]+	XIMGYEOAJWRIJF	InChI=1S/C17H19NO6/c1-10-11(2)17(22)24-14-8-12(5-6-13(10)14)23-9-15(19)18-7-3-4-16(20)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)	4-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]butanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)NCCCC(=O)O)C	1.39999998	1756587;1756588	COCONUT:(CNP0029269 CNP0378429);PubChem:(1756587 1756588);SuperNatural:(SN00054565);ZINC bio:(ZINC02100772)	3153922	351.1556	545.5758837890626	5380_sirius_5622	5622
-4371	1	1	1	1	0.2635996724949179	-125.455481082686	0.9999999999999999	113.1256610362935	C27H24O6	[M + H]+	FPWWIQHWTKLTRM	InChI=1S/C27H24O6/c1-5-17-6-8-18(9-7-17)16-32-20-10-11-21-22(15-20)33-23(26(21)28)12-19-13-24(29-2)27(31-4)25(14-19)30-3/h5-15H,1,16H2,2-4H3	2-[(3,4,5-trimethoxyphenyl)methylene]-6-[(4-vinylphenyl)methoxy]benzo[b]furan- 3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC4=CC=C(C=C4)C=C	5.80000019	1805474;3792661	COCONUT:(CNP0384899);PubChem:(1805474 3792661);SuperNatural:(SN00063267);ZINC bio:(ZINC02157041)	3153922	445.16503	613.3975	6683_sirius_7057	7057
-4372	1	1	1	1	0.2635735322682132	-201.1335366794013	0.9999999999999999	31.26642598087983	C19H19N3O5	[M + H]+	JUEWNXRUTKPSTG	InChI=1S/C19H19N3O5/c1-27-16-7-2-13(3-8-16)4-9-18(25)20-12-19(26)22-21-11-14-5-6-15(23)10-17(14)24/h2-11,23-24H,12H2,1H3,(H,20,25)(H,22,26)	null	COC1=CC=C(C=C1)C=CC(=O)NCC(=O)NN=CC2=C(C=C(C=C2)O)O	1.89999998	1904297;3754435;135549592;135822031;135938367;136714322	PubChem:(1904297 3754435 135549592 135822031 135938367 136714322);PubMed;CHEBI:(114995)	98	370.14026	75.72	483_sirius_493	493
-4373	1	1	1	1	0.2635120296874308	-6.562153808665348	0.9999999999999999	24.23674333202539	C42H80NO8P	[M + Na]+	FWMYJLDHIVCJCT	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	5313516;5313517;10101638;24778972;53822131;101665948;129406387;134731137	COCONUT:(CNP0263050);HMDB:(8133);PubChem:(5313516 5313517 10101638 24778972 53822131 101665948 129406387 134731137);CHEBI:(86099);PubChem class - bio and metabolites;YMDB:(1956);Lipid:(PC 34:2)	4313907242	780.55357	970.437490234375	12317_sirius_13239	13239
-4374	1	1	1	1	0.26346994161248755	-37.04308409054774	0.9999999999999999	76.11975432267174	C16H28O7	[M + H]+	PBPYEEMQIFDGSQ	InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3	Rosiridin	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C	0.0978630483	13389327;10314695;25068281;38363493;73181367;125039708;125039709;122173268;124933265;124933266;129881690;138107079	COCONUT:(CNP0307732);KNApSAcK:(29285);Natural Products:(UNPD189454 UNPD224226 UNPD115525 UNPD106910);PubChem:(13389327 10314695 25068281 38363493 73181367 125039708 125039709 122173268 124933265 124933266 129881690 138107079);SuperNatural:(SN00030348 SN00030349 SN00316851);ZINC bio:(ZINC31169743 ZINC31169747);additional;Training Set	3727378	333.19134	260.09000000000003	1438_sirius_1476	1476
-4375	1	1	1	1	0.26343117662038434	-64.75727643666195	0.9999999999999999	73.61893494022289	C15H12O4	[M + H]+	FTCCLANRGJOUKX	InChI=1S/C15H12O4/c1-17-9-3-5-11-12-6-4-10(18-2)8-14(12)19-15(16)13(11)7-9/h3-8H,1-2H3	Oprea1_498482	COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)OC2=O	3.0	800988	COCONUT:(CNP0349838);PubChem:(800988);SuperNatural:(SN00044773);ZINC bio:(ZINC00307929);additional;Training Set;PubMed	3694658	257.08092	697.0274999999999	8396_sirius_8951	8951
-4376	1	1	1	1	0.26341739110826595	-838.5385724587767	0.9999999999999999	31.013455888100108	C37H38N2O9	[M + H]+	SBTPTWJZCBLFDH	InChI=1S/C37H38N2O9/c1-20(42)45-17-28-26-4-5-27-33-24(11-25(43)13-31(33)47-19-41)15-37(9-8-21(14-37)10-22-2-7-32(38)39-16-22)34(27)36(26)48-35(28)23-3-6-29(44)30(12-23)46-18-40/h2-7,11-13,16,21,28,35,40-41,43-44H,8-10,14-15,17-19H2,1H3,(H2,38,39)/p+1	null	CC(=O)OCC1C(OC2=C1C=CC3=C2C4(CCC(C4)CC5=C[NH+]=C(C=C5)N)CC6=C3C(=CC(=C6)O)OCO)C7=CC(=C(C=C7)O)OCO	0.0	""	COCONUT:(CNP0008418 CNP0094966);SuperNatural:(SN00171569)	3145728	655.26608	438.830078125	3731_sirius_3851	3851
-4377	1	1	1	1	0.26341347069715665	-90.45514092583805	0.9999999999999999	51.71229414822673	C24H30O8	[M + Na]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	469.18394	569.53953125	5789_sirius_6082	6082
-4378	1	1	1	1	0.2633762287545699	-365.46247030294825	0.9999999999999999	62.16307946992917	C28H35NO3	[M + H]+	FAGHADWDEDDYSS	InChI=1S/C28H35NO3/c30-27(29-21-20-22-10-3-1-4-11-22)16-8-7-14-25-23(12-5-2-6-17-28(31)32)18-19-24-13-9-15-26(24)25/h1,3-5,7-8,10-12,14,16,18-19,23-26H,2,6,9,13,15,17,20-21H2,(H,29,30)(H,31,32)	Aplidic acid C	C1CC2C=CC(C(C2C1)C=CC=CC(=O)NCCC3=CC=CC=C3)C=CCCCC(=O)O	5.80000019	46882294	COCONUT:(CNP0265763);Natural Products:(UNPD189643 UNPD107626);PubChem:(46882294);SuperNatural:(SN00293261 SN00396238);PubMed	3178562	434.26962	891.5556640625	11116_sirius_11902	11902
-4379	1	1	1	1	0.2633543278419954	-175.507257243651	0.9999999999999999	84.67410050005097	C13H23NO2S	[M - H2O + H]+	KQIAFCUANTZSBR	InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)	null	CCCCCC=CC=CC(=O)NCCS(=O)C	2.20000005	50994064	COCONUT:(CNP0148524);Natural Products:(UNPD183099);PubChem:(50994064);SuperNatural:(SN00274413);CHEBI:(70083);PubMed	3178594	240.1422	524.355	4937_sirius_5145	5145
-4380	1	1	1	1	0.26329094971427924	-95.4420218611101	0.9999999999999999	74.68239936355873	C14H16O3	[M + H]+	BSURKHBKQTWXDC	InChI=1S/C14H16O3/c1-9-7-10-5-6-11(15-2)14(17-4)13(10)12(8-9)16-3/h5-8H,1-4H3	null	CC1=CC2=C(C(=C1)OC)C(=C(C=C2)OC)OC	3.5	13661033	COCONUT:(CNP0325559);Natural Products:(UNPD88298);PubChem:(13661033);SuperNatural:(SN00230439)	3178498	233.11751	588.155	6186_sirius_6521	6521
-4381	1	1	1	1	0.26328231413636677	-108.7359293590537	0.9999999999999999	28.6920040698518	C16H17NO3	[M + Na]+	MKWVXVLEKSXJMR	InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)	Oprea1_211388	COC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2)OC	2.76213598	669342	COCONUT:(CNP0316879);Training Set;PubChem:(669342);PubMed	2113602	294.11071	574.4140179183323	5892_sirius_6191	6191
-4382	1	1	1	1	0.2632782046398343	-60.43382174273571	0.9999999999999999	72.85431192867927	C21H22O7	[M + H]+	DWGKMGKTDBRQJE	InChI=1S/C21H22O7/c1-23-16-5-11(3-4-15(16)22)19-13-8-26-20(14(13)9-25-19)12-6-17(24-2)21-18(7-12)27-10-28-21/h3-7,13-14,19-20,22H,8-10H2,1-2H3	null	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC	2.60600591	""	COCONUT:(CNP0209680);Natural Products:(UNPD143880);SuperNatural:(SN00306354)	3178496	387.14449	549.4325	5456_sirius_5711	5711
-4383	1	1	1	1	0.2632361463988148	-278.0831319943934	0.9999999999999999	108.85401392265271	C29H39NO	[M + H]+	KJDSEFLYDWGLDK	InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3	null	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C	7.0	101879483	PubChem:(101879483);COCONUT:(CNP0270708)	2097154	418.31096	1016.8170275878906	12905_sirius_13921	13921
-4384	1	1	1	1	0.2631843898828611	-208.1703856901416	0.9999999999999999	92.0737736014676	C13H15NO4	[M + H]+	HWKORUHXNINCAJ	InChI=1S/C13H15NO4/c15-10-3-1-9(2-4-10)7-8-18-13(17)11-5-6-12(16)14-11/h1-4,11,15H,5-8H2,(H,14,16)	null	C1CC(=O)NC1C(=O)OCCC2=CC=C(C=C2)O	1.37318277	""	COCONUT:(CNP0290756);Natural Products:(UNPD216472)	2129920	250.1077	273.8718078613282	1655_sirius_1697	1697
-4385	1	1	1	1	0.2631726487622996	-50.55717564480534	0.9999999999999999	134.3676209054502	C12H16O4	[M + H]+	LNULYVLKYVWZFB	InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3	null	CC=CC1=CC(=C(C(=C1OC)O)OC)OC	2.5	10955197;85344788	COCONUT:(CNP0109566);KNApSAcK:(18883);Natural Products:(UNPD35628);PubChem:(10955197 85344788);SuperNatural:(SN00360422);MeSH:(10955197);PubMed;KEGG Mine	8593113174	225.11253	310.46004776000973	2217_sirius_2275	2275
-4386	1	1	1	1	0.2631643146840212	-209.373565151761	0.9994974874371858	33.960957173540024	C16H18O7	[M + Na]+	CWPFKCXRZMQTPA	InChI=1S/C16H18O7/c1-19-12-5-9(17)6-13(20-2)16(12)23-10-7-11(18)15(22-4)14(8-10)21-3/h5-8,17-18H,1-4H3	null	COC1=CC(=CC(=C1OC2=CC(=C(C(=C2)OC)OC)O)OC)O	2.56836033	""	COCONUT:(CNP0115567);Natural Products:(UNPD24020)	2129920	345.09351	529.4325	5021_sirius_5231	5231
-4387	1	1	1	1	0.2631488686519003	-353.15485244948997	0.9999999999999999	27.215458340422025	C17H22N2O4S	[M + H]+	QOMWKIDXUJSLJO	InChI=1S/C17H22N2O4S/c1-22-14-6-4-5-12-7-9-19(16(12)14)11-15(20)18-13(8-10-24-3)17(21)23-2/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,20)	null	COC1=CC=CC2=C1N(C=C2)CC(=O)NC(CCSC)C(=O)OC	2.4000001	39378118;85510967	COCONUT:(CNP0192327);PubChem:(39378118 85510967);SuperNatural:(SN00099057);ZINC bio:(ZINC32124270)	3153922	351.13774	307.5575	2182_sirius_2239	2239
-4388	1	1	1	1	0.26312668738395245	-319.209463439321	0.9994974874371858	42.10180674262598	C31H38N2O10	[M + H]+	XHWRQXJLYSFVAP	InChI=1S/C31H38N2O10/c34-15-22-27(38)28(39)29(40)31(43-22)42-18-7-5-17(6-8-18)21-16-41-30-20(14-33-11-3-4-12-33)24(35)19(13-32-9-1-2-10-32)25(36)23(30)26(21)37/h5-8,16,22,27-29,31,34-36,38-40H,1-4,9-15H2	4-[5,7-dihydroxy-4-oxo-6,8-bis(pyrrolidin-1-ylmethyl)-4H-chromen-3-yl]phenyl hexopyranoside	C1CCN(C1)CC2=C(C(=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)CN6CCCC6)O	1.5	46299439;46924243;124904693;124904694	COCONUT:(CNP0051077);PubChem:(46299439 46924243 124904693 124904694);SuperNatural:(SN00155166);ZINC bio:(ZINC71387189)	3153922	599.26068	503.36249999999995	4587_sirius_4767	4767
-4389	1	1	1	1	0.26303620826727664	-19.07734846700411	0.9999999999999999	84.40225284989427	C17H14O4	[M + H]+	LPNBCGIVZXHHHO	InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3	Oprea1_523121	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC	3.0999999	136419;46702269	COCONUT:(CNP0264833);KNApSAcK:(9387);Natural Products:(UNPD21885);PubChem:(136419 46702269);SuperNatural:(SN00000529);ZINC bio:(ZINC00057588);additional;Training Set;PubMed;KEGG Mine	8593662034	283.09644	631.1099999999999	7047_sirius_7455	7455
-4390	1	1	1	1	0.26297668124016305	-14.574604467516716	0.9999999999999999	95.22219669193463	C27H30O14	[M + H]+	SLVXPCHHHTVCHF	InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2	null	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	-1.89999998	44715503;102275667	COCONUT:(CNP0269376);HMDB:(127064);Natural Products:(UNPD31912);PubChem:(44715503 102275667);SuperNatural:(SN00039826 SN00039829 SN00039828 SN00039827);ZINC bio:(ZINC67903206 ZINC67903208 ZINC67903210 ZINC67903212);additional;PubChem class - bio and metabolites;Training Set	20504586	579.17158	321.2082158768177	2352_sirius_2421	2421
-4391	1	1	1	1	0.26297150478580633	-283.23256381478217	0.9984924623115576	108.71413022689336	C40H56O9	[M + H3N + H]+	DTYYFYAKSWDPTQ	InChI=1S/C40H56O9/c1-36-15-13-31-37(2,16-14-32(45)39(31,4)21-41)30(36)11-9-25-24(19-36)18-27(43)34-38(25,3)20-28(44)35(47)40(34,5)22-49-33(46)12-8-23-7-10-26(42)29(17-23)48-6/h7-8,10,12,17-18,25,28,30-32,34-35,41-42,44-45,47H,9,11,13-16,19-22H2,1-6H3	null	CC12CCC3C(C1CCC4C(=CC(=O)C5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C2)(CCC(C3(C)CO)O)C	5.9000001	101840055	COCONUT:(CNP0283101);Natural Products:(UNPD40177);PubChem:(101840055);SuperNatural:(SN00266198)	3178498	698.42741	881.1624999999999	10971_sirius_11750	11750
-4392	1	1	3	3	0.26296709146061964	-90.18986418173694	0.9999999999999999	68.12132603153553	C19H21NO3	[M + H]+	BOCPRXXDPIIUFA	InChI=1S/C19H21NO3/c1-20-9-8-11-4-6-14(22-2)18-16(11)13(20)10-12-5-7-15(23-3)19(21)17(12)18/h4-7,13,21H,8-10H2,1-3H3	null	CN1CCC2=C3C1CC4=C(C3=C(C=C2)OC)C(=C(C=C4)OC)O	3.42701817	""	COCONUT:(CNP0244832);Natural Products:(UNPD112230);SuperNatural:(SN00364691)	3178496	312.16003	275.77	1675_sirius_1717	1717
-4393	1	1	1	1	0.2629242530243459	-197.5261922403962	0.9999999999999999	162.48582785591526	C27H24O6	[M + H]+	ROZBJNHXNLWGEI	InChI=1S/C27H24O6/c1-5-31-22-12-6-18(7-13-22)20-14-23(28)25-16(2)32-17(3)26(25)24(15-20)33-27(29)19-8-10-21(30-4)11-9-19/h6-15H,5H2,1-4H3	[6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl] 4-methoxybenzoate	CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(OC(=C3C(=C2)OC(=O)C4=CC=C(C=C4)OC)C)C	5.19999981	1805227	COCONUT:(CNP0378656);PubChem:(1805227);SuperNatural:(SN00063213);PubMed;ZINC bio:(ZINC02156689)	3153986	445.16498	663.565	7659_sirius_8119	8119
-4394	1	1	1	1	0.2628977033043234	-64.36838482546428	0.9999999999999999	145.46294736453004	C25H40O11	[M + H]+	AFWVBXLXFDAISA	InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3	Eriojaposide B	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)C=CC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O	-1.60000002	11060349;131752277	COCONUT:(CNP0248398);HMDB:(38029);KNApSAcK:(45921);Natural Products:(UNPD2926 UNPD65130);PubChem:(11060349 131752277);SuperNatural:(SN00313528 SN00225182);CHEBI:(138868);PubChem class - bio and metabolites;MeSH:(11060349);KEGG:(C17889);PubMed	19956094	517.26497	393.775713784869	3259_sirius_3357	3357
-4395	1	1	1	1	0.26289655633868775	-224.47895720151945	0.9663316582914573	33.62360774799413	C25H26N4O4	[M + K]+	HNBRMVZTOLAZRW	InChI=1S/C25H26N4O4/c1-18-24(25(30)26-10-11-28-12-14-33-15-13-28)22(20-8-5-9-21(16-20)29(31)32)17-23(27-18)19-6-3-2-4-7-19/h2-9,16-17H,10-15H2,1H3,(H,26,30)	ACMC-20mhoq	CC1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)NCCN4CCOCC4	3.29999995	3082657	MeSH:(3082657);PubChem:(3082657);PubMed	70	485.15802	615.5875000000001	6719_sirius_7098	7098
-4396	1	2	1	2	0.2628858612333877	-192.75777470041203	0.015577889447236181	53.67660573178452	C34H38O11	[M + H]+	HCRDYSMLGNXTDO	InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3	Kadangustin C	CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C=CC4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)C	4.69999981	24862692	COCONUT:(CNP0306067);KNApSAcK:(39512);Natural Products:(UNPD63198);PubChem:(24862692);SuperNatural:(SN00309130);PubMed	3178578	623.24995	951.64095703125	12060_sirius_12952	12952
-4397	1	1	1	1	0.26288512812477893	-189.75037974237836	0.0	48.174555030291664	C17H15NO6	[M + H]+	JXFZHMCSCYADIX	InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)	Avenanthramide 1	COC1=C(C=CC(=C1)C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	2.5	10087955;69636231	COCONUT:(CNP0158826);HMDB:(38575);Natural Products:(UNPD173506);PubChem:(10087955 69636231);SuperNatural:(SN00314829);additional;PubChem class - bio and metabolites;MeSH:(10087955);PubChem class - safety and toxic;Training Set;PubMed	87605326	330.09749	271.27875	1606_sirius_1647	1647
-4398	1	1	1	1	0.2628671950637192	-158.01729563532606	0.9999999999999999	39.96930115375785	C20H23NO5	[M + H]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	358.16583	188.85099004656075	753_sirius_773	773
-4399	1	1	1	1	0.26282845610995864	-207.1098330428705	0.0	52.697029203371905	C17H19NO5	[M + H]+	LUPVYLXDMAVPDR	InChI=1S/C17H19NO5/c1-11(2)16(17(20)21)18-15(19)6-4-3-5-12-7-8-13-14(9-12)23-10-22-13/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)	N-Piperoylvaline	CC(C)C(C(=O)O)NC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	3.0	24847652;44149074;49863304	PubChem class - safety and toxic;PubChem:(24847652 44149074 49863304);PubMed	67108930	318.13421	369.45875	2995_sirius_3083	3083
-4400	1	1	1	1	0.26277624252294746	-77.9221428557229	0.9999999999999999	159.64678366835645	C14H16O3	[M + H]+	ZHHUKOQYRGQWAS	InChI=1S/C14H16O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8H,1-4H3	Buten-1-one, 1-(5-acetyl-2-methoxyphenyl)-3-methyl-	CC(=CC(=O)C1=C(C=CC(=C1)C(=O)C)OC)C	2.70000005	14104352	COCONUT:(CNP0162448);Natural Products:(UNPD155518);PubChem:(14104352);SuperNatural:(SN00326665)	3178498	233.11745	667.89	7776_sirius_8251	8251
-4401	1	1	1	1	0.26276826165837847	-116.49826724214057	0.9999999999999999	53.47524825653306	C17H11NO4	[M + H]+	MXOKGWUJNGEKBH	InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)	Aristolactam	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC5=C3OCO5	3.0999999	96710	COCONUT:(CNP0253983);KNApSAcK:(27515);Natural Products:(UNPD133308);PubChem:(96710);SuperNatural:(SN00231001);ZINC bio:(ZINC01562070);additional;MeSH:(96710);PubChem class - safety and toxic;Training Set;PubMed	70836310	294.07662	457.2011536757426	3994_sirius_4129	4129
-4402	1	1	2	2	0.2627333776913431	-131.2687403680743	0.9999999999999999	121.70799580206442	C8H15NO5	[M + H]+	MQANMGTXMZAGOA	InChI=1S/C8H15NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h5-6,10-11H,2-4H2,1H3,(H,9,12)(H,13,14)	(2S)-4-hydroxy-2-(3-hydroxybutanoylamino)butanoic acid	CC(CC(=O)NC(CCO)C(=O)O)O	-1.5	21337744;90657157;90657158;129864599	PubChem:(21337744 90657157 90657158 129864599);PubMed;Biocyc:(CPD-10801);KEGG Mine	8589936706	206.10274	65.14191618299515	262_sirius_270	270
-4403	1	1	1	1	0.2627181320362259	-37.481488750458546	0.9999999999999999	175.4284183982879	C12H16O3	[M + H]+	BWDCJRUCCWZCIY	InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3	Benzene, 1,2,3-trimethoxy-4-(1-propenyl)-	CC=CC1=C(C(=C(C=C1)OC)OC)OC	2.79220057	157738;6440665;20839497	COCONUT:(CNP0265837);Natural Products:(UNPD140184);PubChem:(157738 6440665 20839497);PubMed;ZINC bio:(ZINC05132934)	2138178	209.11757	607.1079309082031	6569_sirius_6936	6936
-4404	1	1	1	1	0.2627145620381312	-323.13897199881364	0.9999999999999999	63.95801329092674	C15H17NO6	[M + Na]+	XQBHPGINZRUJMP	InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3	CBMicro_045303	CCOC(=O)C(=CNC1=CC2=C(C=C1)OCO2)C(=O)OCC	3.0999999	86562	PubChem:(86562);NORMAN:(NS00025713)	262146	330.09549	377.87625	3071_sirius_3160	3160
-4405	1	1	1	1	0.26271313605094876	-178.55396308584704	0.9999999999999999	82.74066603953811	C16H16N2O5	[M + H]+	GHECALHGODIDSS	InChI=1S/C16H16N2O5/c1-11-7-8-14(15(9-11)22-2)23-10-16(19)17-12-5-3-4-6-13(12)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)	null	CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2[N+](=O)[O-])OC	3.5	24209012	PubChem:(24209012);PubChem class - safety and toxic	67108866	317.11378	74.745	423_sirius_433	433
-4406	1	1	1	1	0.2626490956104974	-89.1010670640084	0.9999999999999999	181.39879832724503	C23H26O7	[M + H3N + H]+	RNIZTMIJCBCDBR	InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3	Neokadsuranin	CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C	3.9000001	338282;16745509;44567511;44575997;98263767;98394391;98394392;98394393;138112196	COCONUT:(CNP0251883);KNApSAcK:(39536);Natural Products:(UNPD75999 UNPD183458 UNPD118436 UNPD120353);PubChem:(338282 16745509 44567511 44575997 98263767 98394391 98394392 98394393 138112196);SuperNatural:(SN00366478 SN00251745);MeSH:(338282 44567511 44575997);PubMed	3178582	432.20261	670.9486328125	7884_sirius_8374	8374
-4407	1	1	1	1	0.2626342212439966	-125.51888636251941	0.9999999999999999	95.8322100642006	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32137	912.7430078125001	11422_sirius_12242	12242
-4408	1	1	1	1	0.26262743062459093	-49.43781743150528	0.9999999999999999	163.63325180812242	C12H16O4	[M + H]+	TXWGYXAWALNJBI	InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3	Acoramol	COC1=CC(=C(C=C1C=CCO)OC)OC	1.85076892	54339416;70682800;70478787	COCONUT:(CNP0172195);Natural Products:(UNPD218742);PubChem:(54339416 70682800 70478787);PubMed;KEGG Mine	8592064578	225.1126	536.056875	5204_sirius_5432	5432
-4409	1	1	3	3	0.26256197992691455	-180.2484446430136	0.9999999999999999	144.67638081520903	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32665	848.425	10538_sirius_11284	11284
-4410	1	1	1	1	0.2624524185716711	-146.39018758128003	0.9999999999999999	155.38814648794676	C16H21NO	[M + H]+	APSXSFZATMGGAT	InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)	Isobutylphendienamide	CC(C)CNC(=O)C=CC=CCC1=CC=CC=C1	3.9000001	175814;5281870	COCONUT:(CNP0260748);Natural Products:(UNPD13715);PubChem:(175814 5281870);SuperNatural:(SN00354952);CHEBI:(5990);ZINC bio:(ZINC01532063);KEGG:(C10944);PubChem class - safety and toxic;PubMed	70295906	244.16995	674.615224609375	7992_sirius_8496	8496
-4411	1	1	1	1	0.26242921119407897	-250.674892215573	0.9999999999999999	60.08117926464649	C18H28N2O5	[M + H]+	GJGDRIZDVSXCAV	InChI=1S/C18H28N2O5/c1-12(2)10-14(17(21)25-5)20-18(22)19-9-8-13-6-7-15(23-3)16(11-13)24-4/h6-7,11-12,14H,8-10H2,1-5H3,(H2,19,20,22)	methyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-4-methylpentanoate	CC(C)CC(C(=O)OC)NC(=O)NCCC1=CC(=C(C=C1)OC)OC	2.9000001	1758917;4671985	COCONUT:(CNP0379452);PubChem:(1758917 4671985);SuperNatural:(SN00055051);ZINC bio:(ZINC02103700)	3153922	353.20749	409.2720703125	3423_sirius_3536	3536
-4412	1	1	1	1	0.2624181957226993	-150.11881053484785	0.9999999999999999	146.0863883239072	C17H25NO	[M + H]+	VXGCBRQAAYLTLQ	InChI=1S/C17H25NO/c1-3-7-16(8-4-1)17(9-5-2-6-10-17)15-18-11-13-19-14-12-18/h1,3-4,7-8H,2,5-6,9-15H2	1-[[1-Phenylcyclohexyl]methyl]morpholine	C1CCC(CC1)(CN2CCOCC2)C3=CC=CC=C3	3.79999995	567602	PubChem:(567602);PubChem class - safety and toxic	67108866	260.20102	947.375	11973_sirius_12860	12860
-4413	1	1	1	1	0.2622870982015117	-33.35477727420213	0.9999999999999999	178.2827571985945	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.41976	1021.66109375	12954_sirius_13972	13972
-4414	1	1	1	1	0.262257286242431	-123.45992014379769	0.9999999999999999	149.25263889607285	C22H26O6	[M + H]+	KGNOEHBPKUADMW	InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3	1,1''-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)	COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC	4.69999981	129921;6439147	MeSH:(6439147);PubChem:(129921 6439147);PubMed	70	387.18108	481.31375	4287_sirius_4443	4443
-4415	1	1	1	1	0.26223721005989076	-106.25436750979087	0.1020100502512563	57.780467287161805	C31H38O16	[M + H3N + H]+	ALERZNQPBWWLMW	InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3	[(2R,3R,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O	0.100000001	5315471;10146419;21629996;22524631;73814627;125037750;125037751;125037752;125037753;133561657;138911401	COCONUT:(CNP0269162);Natural Products:(UNPD136518 UNPD108832 UNPD149983);PubChem:(5315471 10146419 21629996 22524631 73814627 125037750 125037751 125037752 125037753 133561657 138911401);SuperNatural:(SN00280389 SN00163949 SN00227795);MeSH:(21629996 73814627 133561657 138911401);PubMed	3178566	684.25032	303.7625	2120_sirius_2177	2177
-4416	1	1	1	1	0.2621642149904154	-113.51539195838137	0.9999999999999999	89.42747692792936	C13H14O3	[M + H]+	ZDMKUBRRBGKXQT	InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3	null	CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C=O	1.79999995	14730829	COCONUT:(CNP0294620);Natural Products:(UNPD16455);PubChem:(14730829);SuperNatural:(SN00366609)	3178498	219.10192	701.1	8466_sirius_9025	9025
-4417	1	1	1	1	0.26202876180994294	-156.50446772915674	0.9999999999999999	140.71077389414378	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.31084	994.2156590647996	12667_sirius_13659	13659
-4418	1	1	1	1	0.26192501326100315	-97.80749839607884	0.9999999999999999	139.62820517500373	C22H36O11	[M - H2O + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	459.22308	402.91999999999996	3362_sirius_3473	3473
-4419	1	1	1	1	0.26189555357340366	-30.400401904050526	0.9989949748743717	33.45342161254564	C14H24O10	[M + Na]+	XULLFWPDLIAXGP	InChI=1S/C14H24O10/c1-3-22-13-12(20)11(19)10(18)7(24-13)6-23-9(17)5-14(2,21)4-8(15)16/h7,10-13,18-21H,3-6H2,1-2H3,(H,15,16)	null	CCOC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O	-2.70000005	125416575;125416576;129009004	COCONUT:(CNP0086885);Training Set;PubChem:(125416575 125416576 129009004)	2113538	375.12681	195.963125	801_sirius_821	821
-4420	1	1	1	1	0.2618232733175994	-153.58883550861805	0.9999999999999999	52.373711567609185	C25H32O9	[M + Na]+	QQKYKRFSZPVBDT	InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3	null	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.5999999	76317428;86576546	COCONUT:(CNP0079124);PubChem:(76317428 86576546);PubMed	2097218	499.19433	683.4612500000001	8177_sirius_8709	8709
-4421	1	1	1	1	0.2617764267774631	-116.72850783787639	0.9999999999999999	170.73941962519348	C13H14O3	[M + H]+	PQLVLMKIYAPVBL	InChI=1S/C13H14O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7,11,14H,1-3,8H2	2-(1,3-Benzodioxol-5-ylmethylene)cyclopentanol	C1CC(C(=CC2=CC3=C(C=C2)OCO3)C1)O	1.89999998	6447014;20840674	PubChem:(6447014 20840674);PubChem class - safety and toxic	67108866	219.10202	452.05868164062497	3915_sirius_4047	4047
-4422	1	1	1	1	0.2617358745884726	-201.28127462332498	0.9999999999999999	31.213503928298945	C34H68N2O2	[M + H]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	537.53589	868.119999713897	10798_sirius_11569	11569
-4423	1	1	1	1	0.26168914795819564	-23.785205702720916	0.9999999999999999	269.89169568940406	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.1176	765.2300390625	9557_sirius_10221	10221
-4424	1	1	2	2	0.26160129974603324	-70.26334816228838	0.9999999999999999	208.83975547826412	C21H26O6	[M - H2O + H]+	KBIHHHDCLJQNHG	InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3	4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870578;13870579;13870580;13870581;13870582;53359707	COCONUT:(CNP0240263);HMDB:(33534);KNApSAcK:(24168);Natural Products:(UNPD3552 UNPD131557 UNPD93477 UNPD164893 UNPD23384 UNPD16802 UNPD112532 UNPD167813);PubChem:(13870578 13870579 13870580 13870581 13870582 53359707);SuperNatural:(SN00320771 SN00360791 SN00160743 SN00264363 SN00275839 SN00367256 SN00253839);CHEBI:(68166);PubChem class - bio and metabolites;MeSH:(13870578 13870579);PubMed	19955838	357.17006	580.7843061828612	6048_sirius_6374	6374
-4425	1	1	1	1	0.2615640882157956	-71.4743164285852	0.9999999999999999	150.24211475546383	C16H30O9	[M + H]+	KCAYCKZTNBMWEB	InChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(18)7-24-15-14(22)13(21)12(20)10(6-17)25-15/h9-15,17-23H,1,4-7H2,2-3H3	null	CC(C)(C(CCC(=C)C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O	-1.89999998	10522911;101015630	COCONUT:(CNP0323222);Natural Products:(UNPD85069);PubChem:(10522911 101015630);SuperNatural:(SN00262384 SN00163559)	3178498	367.1968	214.77249999999998	963_sirius_990	990
-4426	1	1	1	1	0.26145261141116016	-121.46054868112991	0.9999999999999999	79.18106616871486	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32117	921.478515625	11568_sirius_12412	12412
-4427	1	1	1	1	0.261337267248678	-213.73221790018556	0.9999999999999999	43.8068804983102	C25H51NO4	[M + H]+	WEESZLVIYIDGFB	InChI=1S/C25H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)30-23-20-26-24(18-21-27)19-22-28/h24,26-28H,2-23H2,1H3	2-(1,5-dihydroxypentan-3-ylamino)ethyl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCCNC(CCO)CCO	7.5	21119924	PubChem:(21119924);NORMAN:(NS00048554)	262146	430.39011	834.8493359375	10352_sirius_11090	11090
-4428	1	1	1	1	0.261255563024661	-86.9062899993911	0.9999999999999999	93.56676000346265	C17H26O8	[M + H]+	BSWBTPUYHGQAFD	InChI=1S/C17H26O8/c18-5-3-1-2-4-10-6-11(20)8-12(7-10)24-17-16(23)15(22)14(21)13(9-19)25-17/h6-8,13-23H,1-5,9H2	null	C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCCCCO	0.555707276	44227747	COCONUT:(CNP0302192);KNApSAcK:(33892);Natural Products:(UNPD58391);PubChem:(44227747);SuperNatural:(SN00311611)	3178514	359.1706	294.549375	1943_sirius_1995	1995
-4429	1	1	3	3	0.2611599746040984	-110.88652127408177	0.9999999999999999	39.570448398061764	C15H14N2O3	[M + H]+	MMUNFMWSFAMFRW	InChI=1S/C15H14N2O3/c1-2-20-15(19)12-8-13(10-16-9-12)17-14(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18)	Oprea1_455956	CCOC(=O)C1=CC(=CN=C1)NC(=O)C2=CC=CC=C2	1.89999998	657658	PubChem class - safety and toxic;PubChem:(657658);PubMed	67108930	271.10838	179.510078125	710_sirius_730	730
-4430	1	9	1	9	0.26111345896630056	-429.51487006100456	0.0135678391959799	29.16355001937107	C30H45N7O6	[M + K]+	ONESZEKAUJQLFI	InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)	null	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NCC(COCC2=CN=CC=C2)NC(=O)C(CCCCN)NC(=O)C)O	-1.0	91754955	PubChem:(91754955);PubChem class - bio and metabolites	16777218	638.30547	975.9375	12412_sirius_13345	13345
-4431	1	1	1	1	0.2610902890497023	-76.74204027551875	0.9999999999999999	132.6262401332889	C22H28O6	[M + H]+	INGQOQQCQKLKSZ	InChI=1S/C22H28O6/c1-7-8-15-10-19(26-5)22(20(11-15)27-6)28-14(2)9-16-12-17(24-3)21(23)18(13-16)25-4/h7-8,10-14,23H,9H2,1-6H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)O)OC)OC	4.80000019	101173826	COCONUT:(CNP0168813);Natural Products:(UNPD90642 UNPD169504);PubChem:(101173826);SuperNatural:(SN00254253)	3178498	389.19646	692.325	8322_sirius_8872	8872
-4432	1	1	1	1	0.2609328079630977	-769.281056139848	0.9999999999999999	75.13415819589623	C37H38N2O9	[M + H]+	SBTPTWJZCBLFDH	InChI=1S/C37H38N2O9/c1-20(42)45-17-28-26-4-5-27-33-24(11-25(43)13-31(33)47-19-41)15-37(9-8-21(14-37)10-22-2-7-32(38)39-16-22)34(27)36(26)48-35(28)23-3-6-29(44)30(12-23)46-18-40/h2-7,11-13,16,21,28,35,40-41,43-44H,8-10,14-15,17-19H2,1H3,(H2,38,39)/p+1	null	CC(=O)OCC1C(OC2=C1C=CC3=C2C4(CCC(C4)CC5=C[NH+]=C(C=C5)N)CC6=C3C(=CC(=C6)O)OCO)C7=CC(=C(C=C7)O)OCO	0.0	""	COCONUT:(CNP0008418 CNP0094966);SuperNatural:(SN00171569)	3145728	655.26637	491.89265625	4423_sirius_4588	4588
-4433	1	1	1	1	0.2608718559927398	-208.62972166311954	0.9999999999999999	37.63809559366812	C17H19NO6	[M + H3N + H]+	MKRPZTCLKSRKFT	InChI=1S/C17H19NO6/c1-10-12-4-3-11(23-2)9-14(12)24-17(22)13(10)5-6-15(19)18-8-7-16(20)21/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,20,21)	3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NCCC(=O)O	0.800000012	1759012;1759013	COCONUT:(CNP0310207 CNP0379489);PubChem:(1759012 1759013);SuperNatural:(SN00055079);ZINC bio:(ZINC02103800)	3153922	351.15573	540.118125	5285_sirius_5521	5521
-4434	1	1	1	1	0.26086290167289544	-262.31930195738397	0.9999999999999999	127.31648061121632	C23H25NO3	[M + H]+	XJXAZXGARODQBO	InChI=1S/C23H25NO3/c1-25-22-15-18(24-20-11-7-6-10-19(20)22)9-5-3-2-4-8-17-12-13-21-23(14-17)27-16-26-21/h6-7,10-15H,2-5,8-9,16H2,1H3	null	COC1=CC(=NC2=CC=CC=C21)CCCCCCC3=CC4=C(C=C3)OCO4	6.19999981	9998809	COCONUT:(CNP0173510);Natural Products:(UNPD125046);PubChem:(9998809);SuperNatural:(SN00254778)	3178498	364.1914	775.96375	9698_sirius_10376	10376
-4435	1	1	1	1	0.26074950402629116	-70.50375786696875	0.9999999999999999	142.09766539239584	C21H22O6	[M + H]+	GAIYJSQKRRARSH	InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3	(2R,3S,3aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one	CC1C(OC2=C(C(=O)C(=CC12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	4.0	15126682;23641075	COCONUT:(CNP0270722);Natural Products:(UNPD143400 UNPD188124 UNPD178145);PubChem:(15126682 23641075);SuperNatural:(SN00143403 SN00301181 SN00265574);additional;Training Set;PubMed	3719234	371.14962	618.1575	6792_sirius_7181	7181
-4436	1	1	1	1	0.26071780246249665	-6.506400664126245	0.9999999999999999	20.895040926188415	C42H78NO8P	[M + Na]+	RAPKGPDUGWBPHR	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1	1-a-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C	12.3000002	4139016;52922833;52922834;127263129;127263130;134763014;134763015	COCONUT:(CNP0084278);HMDB:(8199);PubChem:(4139016 52922833 52922834 127263129 127263130 134763014 134763015);CHEBI:(89532);PubChem class - bio and metabolites;YMDB:(2000);Lipid:(PC 34:3)	4313907242	778.53865	937.2853857610003	11813_sirius_12679	12679
-4437	1	1	1	1	0.26069690246399074	-41.341055606677955	0.9999999999999999	122.73643213401652	C15H14O	[M + H]+	XWYXLYCDZKRCAD	InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3	4-Methoxystilbene	COC1=CC=C(C=C1)C=CC2=CC=CC=C2	3.98468852	14359;1245920;11458489;101768260;134981084	NORMAN:(NS00045411);COCONUT:(CNP0163163);PubChem:(14359 1245920 11458489 101768260 134981084);SuperNatural:(SN00119124);CHEBI:(35094);ZINC bio:(ZINC01054440);KEGG:(C14679);PubChem class - safety and toxic;PubMed	70525282	211.11223	619.305	6803_sirius_7192	7192
-4438	1	1	1	1	0.2606349493613778	-15.528368742987714	0.9999999999999999	24.580819465748576	C42H78NO8P	[M + H]+	RAPKGPDUGWBPHR	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1	1-a-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C	12.3000002	4139016;52922833;52922834;127263129;127263130;134763014;134763015	COCONUT:(CNP0084278);HMDB:(8199);PubChem:(4139016 52922833 52922834 127263129 127263130 134763014 134763015);CHEBI:(89532);PubChem class - bio and metabolites;YMDB:(2000);Lipid:(PC 34:3)	4313907242	756.55389	929.7599989774072	11665_sirius_12516	12516
-4439	1	1	1	1	0.26061076961596724	-13.243465168202851	0.9999999999999999	34.5339776577859	C44H82NO8P	[M + H]+	WZCLAXMADUBPSG	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,42H,6-8,10,12-14,16,18-20,22,24-41H2,1-5H3/p+1	1-18:0-2-18:3-phosphatidylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	13.3999996	5313358;24778831;52922657;52922658;101592239;134777651	COCONUT:(CNP0019951);HMDB:(8041);PubChem:(5313358 24778831 52922657 52922658 101592239 134777651);CHEBI:(78022);PubChem class - bio and metabolites;YMDB:(1893);Biocyc:(CPD-8281);Lipid:(PC 36:3)	4313909290	784.58416	957.3059425735341	12146_sirius_13048	13048
-4440	1	1	1	1	0.2605980971997151	-360.02836784700156	0.9999999999999999	76.4801041561353	C17H23NO11	[M + H]+	AEDORKVKMIVLBW	InChI=1S/C17H23NO11/c1-7-13(23)9(4-19)8(3-18-7)5-28-17-16(26)15(25)14(24)10(29-17)6-27-12(22)2-11(20)21/h3,10,14-17,19,23-26H,2,4-6H2,1H3,(H,20,21)	MG-Pyridoxine	CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-2.20000005	127221;134611754	MeSH:(127221 134611754);PubChem:(127221 134611754);PubMed	70	418.1353	62.92	223_sirius_231	231
-4441	1	1	1	1	0.2604844141916078	-150.5931764790737	0.9999999999999999	47.27156282546251	C21H23NO5	[M + H]+	GOBAHDSZQSGFJC	InChI=1S/C21H23NO5/c1-22(11-10-16-4-7-17(24-2)19(12-16)25-3)21(23)9-6-15-5-8-18-20(13-15)27-14-26-18/h4-9,12-13H,10-11,14H2,1-3H3	Zanthosinamide	CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.5	189604;6443386	COCONUT:(CNP0304789);Natural Products:(UNPD113239 UNPD217979);PubChem:(189604 6443386);SuperNatural:(SN00227815);ZINC bio:(ZINC05965652)	3186690	370.16554	527.4925	4995_sirius_5205	5205
-4442	1	1	1	1	0.26041073838411766	-412.86450424224216	0.9999999999999999	55.18009656003747	C17H21NO6	[M + H]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	336.14497	392.0120951843262	3242_sirius_3340	3340
-4443	1	1	1	1	0.2603877548733135	-229.69512832731886	0.9999999999999999	61.5268118684086	C32H36N2O6	[M + H]+	ZQTGNEFTUYHAAU	InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2	(E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.30000019	11432734;132602695	COCONUT:(CNP0300526);Natural Products:(UNPD120181);PubChem:(11432734 132602695);SuperNatural:(SN00315355)	3178498	545.26438	653.938125	7535_sirius_7989	7989
-4444	1	1	1	2	0.26037190293654777	-280.5320576011966	0.9587939698492463	108.18852520757662	C21H37NO2S	[M + H]+	IRHWJIHROCGHDY	InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3	N-Tetradecyl-p-toluenesulphonamide	CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C	7.9000001	71067	PubChem:(71067);NORMAN:(NS00044195)	262146	368.26208	847.5224741175771	10526_sirius_11271	11271
-4445	1	1	1	1	0.26036484833004364	-174.12494662170604	0.9999999999999999	105.31718098244411	C12H15NO5	[M + H]+	IPJUIRDNBFZGQN	InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)	Z-L-Threonine	CC(C(C(=O)O)NC(=O)OCC1=CC=CC=C1)O	0.800000012	88217;853483;853484;853485;433607;6931597;6950594;6950595;6950596;12373905;45357649;44629845;67052629	NORMAN:(NS00026411);PubChem:(88217 853483 853484 853485 433607 6931597 6950594 6950595 6950596 12373905 45357649 44629845 67052629);PubMed;ZINC bio:(ZINC00156683 ZINC00392035);PubChem class - bio and metabolites	17047618	254.10267	183.0628125	724_sirius_744	744
-4446	1	1	1	1	0.2602792158667681	-305.7672462763729	0.9999999999999999	58.72442691312267	C21H30N2O3	[M + H]+	KABNZATUVCFVAM	InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3	null	CCCC12CN3CC(C1O)(CN(C2)C3C4=CC5=C(C=C4)OCO5)CCC	3.5	1785032;1785033	COCONUT:(CNP0136042 CNP0253801);PubChem:(1785032 1785033);SuperNatural:(SN00093270);ZINC bio:(ZINC19320154)	3153922	359.23328	674.264375	7988_sirius_8492	8492
-4447	1	1	1	1	0.26015400899552926	-194.26833317947975	0.9999999999999999	74.99719877231209	C26H30O15	[M + Na]+	RSOASCRBGDBQFY	InChI=1S/C26H30O15/c27-7-14-17(32)19(34)24(40-26-21(36)18(33)20(35)25(37)41-26)23(39-14)16-11(30)5-10(29)15-12(31)6-13(38-22(15)16)8-1-3-9(28)4-2-8/h1-5,13-14,17-21,23-30,32-37H,6-7H2	null	C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)O)O)O)O)C5=CC=C(C=C5)O	-2.06221724	""	COCONUT:(CNP0087292)	2097152	605.14881	234.8234375	1174_sirius_1205	1205
-4448	1	1	1	3	0.2601243024982173	-38.931208588848975	0.33869346733668343	50.373220074438706	C21H44O5	[M + H]+	XGJLRCKXPUPYKH	InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3	3,6,9,12-Tetraoxapentacosan-1-ol	CCCCCCCCCCCCCOCCOCCOCCOCCO	4.76090431	70251	PubChem:(70251);NORMAN:(NS00039514)	262146	377.32636	904.2996289062501	11295_sirius_12105	12105
-4449	1	1	1	1	0.25984398100177525	-159.99370007257087	0.9999999999999999	108.8188778069692	C22H37NO2	[M + H]+	LGEQQWMQCRIYKG	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	Anandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	5.4000001	2185;5281969;5353408;11068072;25141437;24762159;44256596;44421510;53394057;87622240;87304147;90885917;92266980;91385809;102602081;122196579;124586195;124586196;122236598;129661216;129847455;129848753;136212607;137699489	HMDB:(4080);SuperNatural:(SN00373998);ZINC bio:(ZINC03809850);additional;MeSH:(5281969);Plantcyc:(CPD-7598);PubMed;NORMAN:(NS00015003);COCONUT:(CNP0226272);Natural Products:(UNPD193878);PubChem:(2185 5281969 5353408 11068072 25141437 24762159 44256596 44421510 53394057 87622240 87304147 90885917 92266980 91385809 102602081 122196579 124586195 124586196 122236598 129661216 129847455 129848753 136212607 137699489);CHEBI:(107655 2700);PubChem class - bio and metabolites;KEGG:(C11695);Biocyc:(CPD-7598)	20883822	348.29015	848.8009374999999	10537_sirius_11282	11282
-4450	1	1	2	2	0.25981923781031013	-86.2694962741179	0.9999999999999999	140.34370912627205	C13H22O4	[M - H2O + H]+	NIXDINZDFZJZHG	InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)	null	CCCCCCCCC(=CCC(=O)O)C(=O)O	3.79999995	71694435;121299780	COCONUT:(CNP0188501 CNP0296463);PubChem:(71694435 121299780);SuperNatural:(SN00041733);ZINC bio:(ZINC72320176);additional;Training Set	3694594	225.14906	258.05625	1415_sirius_1452	1452
-4451	1	1	1	1	0.2598152995262368	-386.4283539393771	0.9999999999999999	139.7406792358706	C26H40O16	[M + H3N + H]+	IAANPVYFEGUURA	InChI=1S/C26H40O16/c1-10-16(30)19(33)23(42-24-20(34)17(31)13(29)9-38-24)26(39-10)41-22-18(32)15(8-27)40-25(21(22)35)37-6-5-11-3-4-12(28)14(7-11)36-2/h3-4,7,10,13,15-35H,5-6,8-9H2,1-2H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)OC4C(C(C(CO4)O)O)O)O)O	-3.0999999	57325810	MeSH:(57325810);PubChem:(57325810);PubMed	70	626.2661	196.10250000000002	824_sirius_844	844
-4452	1	1	1	1	0.2597904328215436	-119.07122829012677	0.9999999999999999	103.83828124106456	C18H21NO3	[M + H]+	RUXALYXWBMBHLF	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	3.77683568	10935441;85321823;129858384;131752413	COCONUT:(CNP0217724);HMDB:(38647);Natural Products:(UNPD58755);PubChem:(10935441 85321823 129858384 131752413);SuperNatural:(SN00272598);PubChem class - bio and metabolites;PubMed	19955786	300.15999	660.7811948796573	7608_sirius_8063	8063
-4453	1	1	1	1	0.259749071625905	-219.88449922945446	0.0	54.21422912374895	C27H23NO5	[M + H]+	SVIXHRJFKXPGHF	InChI=1S/C27H23NO5/c1-15-24(12-10-19-18-7-5-6-8-20(18)27(30)33-26(15)19)32-14-23(29)25-16(2)28(3)22-11-9-17(31-4)13-21(22)25/h5-13H,14H2,1-4H3	3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one	CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)C4=C(N(C5=C4C=C(C=C5)OC)C)C	5.19999981	1750565	COCONUT:(CNP0375956);PubChem:(1750565);SuperNatural:(SN00052931);ZINC bio:(ZINC02093765)	3153922	442.16567	622.83015625	6868_sirius_7261	7261
-4454	1	1	1	1	0.2595044522820428	-53.19391367629346	0.9999999999999999	34.491594822267	C16H35NO	[M + H]+	ZUEIVCHBEQAIAL	InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18/h17-18H,2-16H2,1H3	2-(Tetradecylamino)ethanol	CCCCCCCCCCCCCCNCCO	5.80000019	71874	NORMAN:(NS00027954);PubChem:(71874);PubMed	262210	258.27911	708.88	8636_sirius_9208	9208
-4455	1	1	1	1	0.2594754519718593	-212.38709681644576	0.9999999999999999	16.935522576467015	C22H22N2O4	[M - H2O + H]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	361.15525	560.5893909418583	5660_sirius_5937	5937
-4456	1	1	1	1	0.25945488813858775	-191.26836599664983	0.9999999999999999	84.38458375420831	C16H10N2O5	[M + H]+	PWZWHCDOYSVJMU	InChI=1S/C16H10N2O5/c19-12-7-6-10(8-11(12)18(22)23)14-13(15(20)17-16(14)21)9-4-2-1-3-5-9/h1-8,19H,(H,17,20,21)	null	C1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	2.5999999	46846127	COCONUT:(CNP0351827);MeSH:(46846127);Natural Products:(UNPD204462);PubChem:(46846127);PubMed	2129990	311.06688	225.93762553048413	1068_sirius_1098	1098
-4457	1	1	1	1	0.2594344044100744	-54.07471983311701	0.9999999999999999	73.25158925415202	C30H32O19	[M + H]+	PSZBCORWZMVATQ	InChI=1S/C30H32O19/c31-8-15-20(37)23(40)25(42)29(47-15)45-12-5-13(33)19-14(6-12)46-27(10-1-3-11(32)4-2-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)9-44-18(36)7-17(34)35/h1-6,15-16,20-21,23-26,29-33,37-38,40-43H,7-9H2,(H,34,35)	Kaempferol 3-(6''''-malonylglucoside)-7-glucoside	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O	-1.39999998	44258878;74978040;102076691	COCONUT:(CNP0233696);KNApSAcK:(5890);Natural Products:(UNPD68957);PubChem:(44258878 74978040 102076691);SuperNatural:(SN00235346)	3178514	697.16103	280.3117578125	1730_sirius_1774	1774
-4458	1	1	1	1	0.25942022013215904	-244.39376496535135	0.9999999999999999	103.12974465090561	C27H29NO6	[M + H]+	HYWCEKODDLAZFM	InChI=1S/C27H29NO6/c1-2-3-7-19-16-25(30)34-23-17-21(10-11-22(19)23)33-18-24(29)28-14-12-27(13-15-28,26(31)32)20-8-5-4-6-9-20/h4-6,8-11,16-17H,2-3,7,12-15,18H2,1H3,(H,31,32)	1-[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylic acid	CCCCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)O	4.30000019	3265853	COCONUT:(CNP0118396 CNP0382526);PubChem:(3265853);SuperNatural:(SN00083059);ZINC bio:(ZINC08951922);additional;Training Set;PubMed	3694658	464.20732	723.9012499999999	8979_sirius_9590	9590
-4459	1	4	1	7	0.2594196939543529	-478.3902198224176	0.016080402010050253	32.33379878217415	C14H24ClN5O2S	[M + Na]+	XPSRAJZJTHSCNL	InChI=1S/C14H24ClN5O2S/c1-6-22-10(21)9-20(4)14-17-12(15)11(23-5)13(18-14)16-7-8-19(2)3/h6-9H2,1-5H3,(H,16,17,18)	Ethyl N-(4-chloro-6-(2-dimethylaminoethylamino)-5-(methylthio)-2-pyrimidinyl)-N-methylglycine	CCOC(=O)CN(C)C1=NC(=C(C(=N1)Cl)SC)NCCN(C)C	2.79999995	3043361	PubChem:(3043361);PubChem class - safety and toxic	67108866	384.12486	537.6617968749999	5228_sirius_5457	5457
-4460	1	1	1	1	0.25937514830256253	-168.27072053305807	0.9999999999999999	95.33604701824817	C24H37NO	[M + H]+	HFRLHSQAZLWVEE	InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)	Linoleanilide	CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	7.85761404	105094;6381235;6437086;10667204;54599150	MeSH:(6437086);PubChem:(105094 6381235 6437086 10667204 54599150);PubMed;CHEBI:(53722)	102	356.29478	960.6209824189543	12206_sirius_13116	13116
-4461	1	1	1	1	0.2593385400297481	-127.2913140752891	0.9999999999999999	7.5026058395988136	C14H17NO3	[M + Na]+	WSOMRIFBTYVLIY	InChI=1S/C14H17NO3/c16-10-12-4-6-13(7-5-12)18-11-14(17)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9,11H2	Oprea1_639752	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C=O	2.1585629	204986	PubChem:(204986);PubChem class - safety and toxic	67108866	270.11053	524.0110961914063	4926_sirius_5132	5132
-4462	1	1	1	3	0.25930587704592917	-86.80083119049094	0.8959798994974874	17.770674358246186	C16H24O9	[M + Na]+	CJQZGOSZRGOGDQ	InChI=1S/C16H24O9/c1-22-9-4-7(5-17)11-8(9)2-3-23-15(11)25-16-14(21)13(20)12(19)10(6-18)24-16/h2-4,8-21H,5-6H2,1H3	null	COC1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO	-2.5	100930975	COCONUT:(CNP0271358);Natural Products:(UNPD143829 UNPD55199);PubChem:(100930975);SuperNatural:(SN00382475);KEGG Mine	8593113090	383.13188	198.774111328125	853_sirius_878	878
-4463	1	1	3	3	0.2591745778180327	-226.94144789972557	0.9999999999999999	95.32842911161246	C19H25NO2	[M + H]+	RVXNTMVFBHOIKH	InChI=1S/C19H25NO2/c1-2-11-20(12-9-16-5-3-7-18(21)14-16)13-10-17-6-4-8-19(22)15-17/h3-8,14-15,21-22H,2,9-13H2,1H3	74515-04-1 (hydrochloride)	CCCN(CCC1=CC(=CC=C1)O)CCC2=CC(=CC=C2)O	4.4000001	122203	MeSH:(122203);PubChem class - safety and toxic;PubChem:(122203);PubMed	67108934	300.19652	596.4862019592989	6323_sirius_6667	6667
-4464	1	1	1	1	0.2591414203411981	-163.42582222080583	0.9999999999999999	147.58127458253895	C23H28O6	[M + H]+	IYHIDVFUEBFZJV	InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3	null	CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC	4.9000001	102056208	COCONUT:(CNP0176530);Natural Products:(UNPD123105);PubChem:(102056208);SuperNatural:(SN00238481)	3178498	401.19653	618.65	6784_sirius_7173	7173
-4465	1	1	1	1	0.25912052143237096	-138.39221704569647	0.9999999999999999	54.245997359341835	C11H11N3O2	[M + H]+	ULPBJGVRVXWECP	InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3	3,5-dimethyl-1-(4-nitrophenyl)pyrazole	CC1=CC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C	2.5	252929;101929190;101929191;101929192	COCONUT:(CNP0246200);PubChem:(252929 101929190 101929191 101929192);SuperNatural:(SN00116835);PubMed;ZINC bio:(ZINC00038679)	3153986	218.09306	81.319306640625	527_sirius_538	538
-4466	1	1	1	1	0.2591150148071445	-118.24293283516006	0.9999999999999999	100.90826583871805	C16H20O9	[M + H3N + H]+	IEMIRSXOYFWPFD	InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)	(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.404225945	9820054;11588491;13916048;13916049;24992652;51522668;67157226;73021256;91134292;101354883	COCONUT:(CNP0327207);KNApSAcK:(11171);Natural Products:(UNPD230585 UNPD134989 UNPD229057 UNPD65097 UNPD111918 UNPD210074);PubChem:(9820054 11588491 13916048 13916049 24992652 51522668 67157226 73021256 91134292 101354883);SuperNatural:(SN00306188 SN00294884 SN00313144);CHEBI:(141767 139435 139402);ZINC bio:(ZINC13507279);PubMed;KEGG Mine	8593121394	374.14516	310.0669033426751	2203_sirius_2261	2261
-4467	1	1	1	1	0.2590524279131532	-136.76123778088464	0.9999999999999999	46.26973327338705	C12H13NO5	[M + Na]+	TZWCYFXAELHYGX	InChI=1S/C12H13NO5/c1-18-12(17)8-4-2-3-5-9(8)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)	Oprea1_424176	COC(=O)C1=CC=CC=C1NC(=O)CCC(=O)O	0.948943436	693074;4249319	COCONUT:(CNP0327253);Natural Products:(UNPD9055);PubChem:(693074 4249319);SuperNatural:(SN00328954);ZINC bio:(ZINC00064859);Training Set	3203074	274.06921	281.04333511352536	1743_sirius_1788	1788
-4468	1	1	1	1	0.25877859925861924	-52.15387969196726	0.9999999999999999	58.23668962809881	C20H21NO4	[M + H]+	YRUKVPTUVBPCOB	InChI=1S/C20H21NO4/c1-21-7-6-12-9-15(22-2)19(23-3)18-16(12)13(21)8-11-4-5-14-20(17(11)18)25-10-24-14/h4-5,9,13H,6-8,10H2,1-3H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C5=C(C=C4)OCO5)OC)OC	3.67426896	""	COCONUT:(CNP0262686);Natural Products:(UNPD37766)	2129920	340.15487	274.4801738562435	1664_sirius_1706	1706
-4469	1	1	1	1	0.2587399220158329	-349.27910238639873	0.9999999999999999	35.38059585680476	C20H29NO5	[M - H2O + H]+	LCFDWUSJFVKNSI	InChI=1S/C20H29NO5/c1-4-26-19(22)21-12-11-20(23)10-6-5-7-16(20)18(21)15-9-8-14(24-2)13-17(15)25-3/h8-9,13,16,18,23H,4-7,10-12H2,1-3H3	ethyl 1-(2,4-dimethoxyphenyl)-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxylate	CCOC(=O)N1CCC2(CCCCC2C1C3=C(C=C(C=C3)OC)OC)O	2.9000001	1753980;3664088;7001147;6568859;11875213;124313172;127254117	COCONUT:(CNP0290099);PubChem:(1753980 3664088 7001147 6568859 11875213 124313172 127254117);SuperNatural:(SN00070900);ZINC bio:(ZINC04061494)	3153922	346.20173	459.88875	4015_sirius_4152	4152
-4470	1	3	1	3	0.2587146708801851	-506.41372743073396	0.014070351758793969	49.45561976232045	C42H57NO5	[M + Na]+	HXQRMKPANJZAHF	InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3	null	CC(=CCC1=C(C2=C(C=C1)NC3=C2CC4C3(C5(CCC6C7(C5(CC4)O)C(O7)C8C(O6)C(OC(O8)C=C(C)C)(C)C)C)C)CC=C(C)C)C	8.80000019	92042752;91819903	KEGG:(C20595);PubChem:(92042752 91819903);PubMed;Biocyc:(CPD-17201);PubChem class - bio and metabolites	16779586	678.41183	738.91015625	9200_sirius_9829	9829
-4471	1	1	2	2	0.25863692991886456	-107.76821815490854	0.9999999999999999	227.6861955172266	C21H24O6	[M - H2O + H]+	SSPDVRMNHFFRCE	InChI=1S/C21H24O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9,12,16,18H,1,8,10-11H2,2-4H3	armenin-B	CC1C(OC2=C(C(=O)C(CC12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4	3.5999999	627505;15126688;10406950;21580159;21722984;101619551;101619552	COCONUT:(CNP0263795);KNApSAcK:(43283);Natural Products:(UNPD90514 UNPD31922 UNPD33820 UNPD138947);PubChem:(627505 15126688 10406950 21580159 21722984 101619551 101619552);SuperNatural:(SN00240567 SN00264683 SN00302739);PubMed	3178578	355.15441	670.7565490722657	7883_sirius_8373	8373
-4472	1	1	1	1	0.25863507850937395	-282.6535621705949	0.9974874371859296	13.662255945446072	C26H40O17	[M + Na]+	ASDOWCHSFUIEHY	InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3	(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	-4.0	16755539;101423409	COCONUT:(CNP0214422);Natural Products:(UNPD180970);PubChem:(16755539 101423409);SuperNatural:(SN00237637);KEGG Mine	8593113090	647.21589	193.36874999999998	772_sirius_792	792
-4473	1	1	1	3	0.25863092295157153	-330.94495757381475	0.3306532663316583	44.89130691150578	C30H25N3O5	[M + H]+	VKLQFGUHNUMJTL	InChI=1S/C30H25N3O5/c1-36-24-11-9-21-26(29(24)37-2)30(35)33-23-10-8-19(16-22(23)20-13-15-32-27(21)28(20)33)38-17-25(34)31-14-12-18-6-4-3-5-7-18/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,31,34)	null	COC1=C(C2=C(C=C1)C3=NC=CC4=C3N(C2=O)C5=C4C=C(C=C5)OCC(=O)NCCC6=CC=CC=C6)OC	4.80000019	16407541	COCONUT:(CNP0309687);PubChem:(16407541);SuperNatural:(SN00081086);ZINC bio:(ZINC08792417)	3153922	508.18782	467.65806640625	4119_sirius_4261	4261
-4474	1	1	1	1	0.2585706592713743	-273.91414419958295	0.45376884422110564	51.449835870212965	C37H44O11	[M + H]+	SLJNSLIEGINNEE	InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3	null	CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C	4.0999999	5321704;10055179;78385540;129316530;132586899;133562829	COCONUT:(CNP0355267);KNApSAcK:(36220);PubChem:(5321704 10055179 78385540 129316530 132586899 133562829);SuperNatural:(SN00168708);additional;PubMed	3670098	665.29733	1033.33765625	13056_sirius_14083	14083
-4475	1	1	2	2	0.25854821065923395	-56.33268594502027	0.9999999999999999	118.64038531540201	C20H22O5	[M + H]+	KBHVJOKVQQUHTM	InChI=1S/C20H22O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h3,5,7-8,10-13,22-24H,2,4,6,9H2,1H3	null	COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC(=C(C=C2)O)O)O	3.4000001	15118819;129882925	COCONUT:(CNP0176936);Natural Products:(UNPD68487);PubChem:(15118819 129882925);SuperNatural:(SN00158296);KEGG Mine	8593113090	343.1545	462.76603515625	4050_sirius_4189	4189
-4476	1	1	3	3	0.2583965163551467	-214.07874383987271	0.9999999999999999	130.2067261852465	C17H29NO	[M - H2O + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	246.22214	757.1675	9459_sirius_10117	10117
-4477	1	1	1	1	0.25834377594849905	-415.2005018055425	0.9999999999999999	70.2340397746681	C23H33NO4	[M + H]+	GGQITDLBRFBAJB	InChI=1S/C23H33NO4/c1-28-23-16-19(9-11-22(23)27)8-10-21(26)17-20(25)7-5-3-2-4-6-18-12-14-24-15-13-18/h8-11,16,18,24,27H,2-7,12-15,17H2,1H3/p+1	null	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)CCCCCCC2CC[NH2+]CC2)O	0.0	""	COCONUT:(CNP0085631 CNP0100580);SuperNatural:(SN00176962)	3145728	388.24895	742.2325000000001	9250_sirius_9886	9886
-4478	1	1	1	1	0.25834199434870125	-397.7905670115113	0.9999999999999999	52.75824846464915	C34H40N2O7	[M + H]+	GCZMAMNLUPNIJZ	InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3	null	CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4	3.4000001	14707484	COCONUT:(CNP0144835);Natural Products:(UNPD186684);PubChem:(14707484);SuperNatural:(SN00313917)	3178498	589.29151	693.9146874999999	8346_sirius_8899	8899
-4479	1	1	1	1	0.25813954922656007	-103.02961090136057	0.9999999999999999	55.560804667337145	C20H23NO5	[M + H]+	NBDQYITZRPEYEM	InChI=1S/C20H23NO5/c1-21(23)6-5-11-9-17(25-3)20(26-4)19-13-10-16(24-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3	null	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)[O-]	2.5	180749;16215676;40580557	COCONUT:(CNP0087309);Natural Products:(UNPD95171);PubChem:(180749 16215676 40580557);SuperNatural:(SN00013884 SN00248843);ZINC bio:(ZINC06068288);additional;Training Set	3727362	358.16547	254.5265625	1386_sirius_1420	1420
-4480	1	1	1	1	0.25808565763409713	-102.8790721278674	0.9999999999999999	101.96571303121672	C22H36O12	[M - H2O + H]+	QZPVSTDMMLQZNZ	InChI=1S/C22H36O12/c1-9-4-10(24)5-22(2,3)11(9)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h4,11-21,23,25-30H,5-8H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C	-3.0	101395127;102596096	COCONUT:(CNP0155503);Natural Products:(UNPD176513);PubChem:(101395127 102596096);SuperNatural:(SN00398975);MeSH:(102596096);PubMed	3178566	475.21788	333.10463699340823	2525_sirius_2601	2601
-4481	1	1	1	1	0.2579867372791934	-6.527223160224588	0.9999999999999999	24.20309311491191	C42H80NO8P	[M + Na]+	JFWZYNWHJJSDAY	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(20:2/14:0)	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC[N+](C)(C)C	13.0	52923153;52923154;134740797;134740798	COCONUT:(CNP0229783);HMDB:(8328);PubChem:(52923153 52923154 134740797 134740798);CHEBI:(89095);PubChem class - bio and metabolites;YMDB:(2067);Lipid:(PC 34:2)	4313907242	780.5544	961.9148529052734	12233_sirius_13148	13148
-4482	1	1	1	1	0.25797634682179477	-26.106446980471233	0.9999999999999999	77.269805415709	C27H30O17	[M + H]+	RPVIQWDFJPYNJM	InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2	Quercetin-3,4''-diglucoside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.39999998	5320835;11215769;22630387;44259154;90949008	HMDB:(37363);SuperNatural:(SN00245584 SN00039489 SN00262848 SN00168183);ZINC bio:(ZINC49781425);additional;MeSH:(5320835);Plantcyc:(CPD-14753);PubMed;COCONUT:(CNP0301186);KNApSAcK:(5436);Natural Products:(UNPD97074 UNPD197040 UNPD19748);PubChem:(5320835 11215769 22630387 44259154 90949008);CHEBI:(131498);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14753)	20637822	627.15656	187.1589599609375	750_sirius_770	770
-4483	1	1	3	3	0.25781820932857463	-11.690828179258519	0.9999999999999999	164.66221918587766	C22H26O7	[M - H2O + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	385.16508	513.4137499999999	4749_sirius_4944	4944
-4484	1	1	1	1	0.25777608748494246	-142.23700981772754	0.9999999999999999	29.52981926824721	C7H9NO5	[M + Na]+	CPBSBMPDIRRVGP	InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)	2-(Acetamidomethylene)succinate	CC(=O)NC=C(CC(=O)O)C(=O)O	-0.800000012	439441;6168433;5280408;21158439;25245912	PubChem:(439441 6168433 5280408 21158439 25245912);CHEBI:(16253 57698);PubChem class - bio and metabolites;KEGG:(C01215);Plantcyc:(CPD-565);PubMed;Biocyc:(CPD-21225 CPD-565)	16910690	210.03771	90.4498046875	536_sirius_547	547
-4485	1	1	1	1	0.25770519117031226	-339.0884408851324	0.9999999999999999	46.44065584694939	C23H33NO4	[M + Na]+	YMDXZGAPUVYUNZ	InChI=1S/C23H33NO4/c1-6-7-8-17(22-18(25)14-23(2,3)15-19(22)26)24-12-11-16-9-10-20(27-4)21(13-16)28-5/h9-10,13,25H,6-8,11-12,14-15H2,1-5H3	null	CCCCC(=NCCC1=CC(=C(C=C1)OC)OC)C2=C(CC(CC2=O)(C)C)O	4.4000001	135444953	COCONUT:(CNP0031294 CNP0367078);PubChem:(135444953);SuperNatural:(SN00064966);ZINC bio:(ZINC03984160)	3153922	410.23104	754.3710156249999	9432_sirius_10087	10087
-4486	1	1	1	1	0.25761703890311144	-316.3540880860479	0.9999999999999999	39.31949411233845	C24H37NO3	[M + H]+	DMQDYOURJHSXEI	InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3	4-(Dihexylamino)-2-butynyl 2-methoxybenzoate	CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=CC=C1OC	6.5	3076210	PubChem:(3076210);PubChem class - safety and toxic	67108866	388.28522	966.0662500000001	12285_sirius_13201	13201
-4487	1	2	1	9	0.2575074441503937	-658.3488964890403	0.29095477386934676	46.18925650982391	C38H49NO15	[M + H]+	GCLXZFCWQMSIKQ	InChI=1S/C38H49NO15/c1-15-10-25(43)38(49)29-20(33(47)28-19(34(29)48)7-6-18(32(28)46)24-11-21(40)30(44)16(2)50-24)8-9-37(38,14-15)54-27-13-23(42)35(36(53-27)39(4)5)52-26-12-22(41)31(45)17(3)51-26/h6-9,15-17,21-24,26-27,30-31,35-36,40-42,44-46,49H,10-14H2,1-5H3	null	CC1CC(=O)C2(C3=C(C=CC2(C1)OC4CC(C(C(O4)N(C)C)OC5CC(C(C(O5)C)O)O)O)C(=O)C6=C(C3=O)C=CC(=C6O)C7CC(C(C(O7)C)O)O)O	0.0972994715	""	COCONUT:(CNP0080906)	2097152	760.31938	454.0509375	3944_sirius_4077	4077
-4488	1	1	1	1	0.25749779793805927	-239.9121804263187	0.9999999999999999	51.80504549696913	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15471	590.2319482421875	6256_sirius_6596	6596
-4489	1	1	1	1	0.25746293978036333	-175.77490162070114	0.9999999999999999	34.20586903946887	C26H32O9	[M + Na]+	KHHZZNSGDVLSMZ	InChI=1S/C26H32O9/c1-9-10-18-11-20(29-5)26(21(12-18)30-6)33-15(2)24(35-17(4)28)19-13-22(31-7)25(32-8)23(14-19)34-16(3)27/h9,11-15,24H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC(=O)C)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.67000628	""	COCONUT:(CNP0240923);Natural Products:(UNPD109824);SuperNatural:(SN00240451)	3178496	511.1946	749.3	9367_sirius_10015	10015
-4490	1	1	1	1	0.2574537204712677	-142.2987814311829	0.9999999999999999	22.58826683084855	C39H44N2O7	[M + Na]+	YMMSLIOFAQYUJQ	InChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3	(d)-Calafatine	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.4000001	337726;4687302;102402044	COCONUT:(CNP0372944);Natural Products:(UNPD123599);PubChem:(337726 4687302 102402044);SuperNatural:(SN00339415)	3178498	675.30468	680.36125	8121_sirius_8639	8639
-4491	1	1	1	3	0.25740589007048176	-97.8250225190755	0.8050251256281409	55.8905837195023	C20H25NO6	[M + H]+	AKJIFZLYILOOGR	InChI=1S/C20H25NO6/c1-23-15-7-6-13(10-16(15)24-2)8-9-21-20(22)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)	N1-(3,4-dimethoxyphenethyl)-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	3.0	1755804	COCONUT:(CNP0360863);PubChem:(1755804);SuperNatural:(SN00054404);ZINC bio:(ZINC02099828)	3153922	376.1761	395.03999999999996	3278_sirius_3378	3378
-4492	1	3	1	3	0.2573317957073938	-371.5324176145068	0.016080402010050253	51.18658588169466	C34H38N2O10	[M + H]+	ACSFIAACPMCYMR	InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3	piplartine dimer A	COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O	2.9000001	14782642	COCONUT:(CNP0189294);Natural Products:(UNPD25723);PubChem:(14782642);PubMed	2129986	635.26028	559.9174609375	5650_sirius_5927	5927
-4493	1	1	1	1	0.25732181463567777	-113.19626287458512	0.9999999999999999	65.9473855908117	C16H20O9	[M + H3N + H]+	IEMIRSXOYFWPFD	InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)	(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.404225945	9820054;11588491;13916048;13916049;24992652;51522668;67157226;73021256;91134292;101354883	COCONUT:(CNP0327207);KNApSAcK:(11171);Natural Products:(UNPD230585 UNPD134989 UNPD229057 UNPD65097 UNPD111918 UNPD210074);PubChem:(9820054 11588491 13916048 13916049 24992652 51522668 67157226 73021256 91134292 101354883);SuperNatural:(SN00306188 SN00294884 SN00313144);CHEBI:(141767 139435 139402);ZINC bio:(ZINC13507279);PubMed;KEGG Mine	8593121394	374.14527	294.57	1954_sirius_2006	2006
-4494	1	1	1	1	0.2573022163171876	-68.8254162554439	0.9999999999999999	123.37275044299268	C18H16O5	[M + H]+	QCXAJQVDUHKDEL	InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3	3'',4'',5''-Trimethoxyflavone	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=CC=CC=C3O2	3.46413183	332208	COCONUT:(CNP0143769);HMDB:(33639);KNApSAcK:(13299);Natural Products:(UNPD190805);PubChem:(332208);SuperNatural:(SN00275408);ZINC bio:(ZINC00397393);PubChem class - bio and metabolites;MeSH:(332208);Training Set;PubMed	19980382	313.10769	569.6875	5793_sirius_6086	6086
-4495	1	4	1	3	0.2572642106875458	-202.14382892874258	0.8984924623115581	16.42324897703479	C22H27NO3	[M + K]+	OTJMKGISJXMUNE	InChI=1S/C22H27NO3/c1-25-19-11-10-18(15-20(19)26-2)22(12-6-7-13-22)16-23-21(24)14-17-8-4-3-5-9-17/h3-5,8-11,15H,6-7,12-14,16H2,1-2H3,(H,23,24)	Oprea1_562211	COC1=C(C=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC=CC=C3)OC	4.4000001	1083666	COCONUT:(CNP0314629);PubChem:(1083666);SuperNatural:(SN00048431);PubMed;ZINC bio:(ZINC00799864)	3153986	392.16282	755.89375	9451_sirius_10108	10108
-4496	1	1	1	1	0.2571746387807966	-185.10901047400478	0.9999999999999999	46.052107894574846	C36H42O10	[M + H]+	XZOHHNDEJRVJSL	InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	Orthosiphol K	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C	4.69999981	10054824;101239987	COCONUT:(CNP0288187);KNApSAcK:(32099);Natural Products:(UNPD55383 UNPD113482);PubChem:(10054824 101239987);SuperNatural:(SN00341519 SN00345292);PubMed	3178578	635.28679	970.0580890161448	12335_sirius_13259	13259
-4497	1	1	1	1	0.2571506913024822	-86.85702567222732	0.9999999999999999	68.7044197820099	C16H28O8	[M + H3N + H]+	PWNXLORYTTXARN	InChI=1S/C16H28O8/c1-9(7-17)3-4-11(19)10(2)5-6-23-16-15(22)14(21)13(20)12(8-18)24-16/h3,5,11-22H,4,6-8H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,4R,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)CO	-1.10000002	16082077;101785891	COCONUT:(CNP0375967);KNApSAcK:(31154);Natural Products:(UNPD51045);PubChem:(16082077 101785891);SuperNatural:(SN00333108)	3178514	366.21294	253.51	1378_sirius_1412	1412
-4498	1	1	1	1	0.25706400656312745	-365.1192269160638	0.9999999999999999	59.80342727318297	C26H37NO8	[M + H]+	QHLYWGFFZVVDPY	InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31)	null	CC1C(CC(C(O1)OC(C)CCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.5999999	86289889	COCONUT:(CNP0083082);PubChem:(86289889);CHEBI:(79354)	2097186	492.25957	598.7384252929687	6349_sirius_6693	6693
-4499	1	1	2	2	0.2570112700907291	-282.7719150385671	0.9999999999999999	129.16540692508488	C19H23NO5	[M - H2O + H]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	328.15498	594.8195703125	6311_sirius_6655	6655
-4500	1	1	1	1	0.2569982523595809	-248.508851741519	0.9999999999999999	25.10271459924888	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26282	679.1798144531251	8096_sirius_8614	8614
-4501	1	1	1	1	0.2569976584124726	-238.8184940500348	0.9999999999999999	43.076359802472915	C19H28N2O3	[M + H]+	DERRXLWHDFNIKR	InChI=1S/C19H28N2O3/c1-4-15-13-21(14(2)22)10-9-16(15)11-19(23)20-12-17-7-5-6-8-18(17)24-3/h5-8,15-16H,4,9-13H2,1-3H3,(H,20,23)	2-[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC=CC=C2OC)C(=O)C	2.0	11912293	COCONUT:(CNP0042137);PubChem:(11912293);SuperNatural:(SN00012413);ZINC bio:(ZINC05414215)	3153922	333.21803	603.7675	6458_sirius_6812	6812
-4502	1	1	1	1	0.2569794740505258	-87.60313815609588	0.9999999999999999	72.30659111985383	C24H22O13	[M + H]+	ONAKFDCVYIMHKF	InChI=1S/C24H22O13/c25-10-3-1-9(2-4-10)11-7-36-23-17(19(11)31)12(26)5-13(27)18(23)24-22(34)21(33)20(32)14(37-24)8-35-16(30)6-15(28)29/h1-5,7,14,20-22,24-27,32-34H,6,8H2,(H,28,29)	null	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O	-0.100000001	10436636	COCONUT:(CNP0216186);KNApSAcK:(19386);Natural Products:(UNPD149261);PubChem:(10436636)	2129938	519.1139	324.1914001464844	2400_sirius_2470	2470
-4503	1	1	1	1	0.2569056535115131	-87.36479984516393	0.9999999999999999	26.412117203992832	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40519	1002.33	12769_sirius_13769	13769
-4504	1	1	2	2	0.2568315168344057	-108.99075104804845	0.9999999999999999	76.44236251877629	C14H16O5	[M + H]+	LNQGTWMAHXXWEK	InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3	null	CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C	2.5	91727361	COCONUT:(CNP0134747);Natural Products:(UNPD219904);PubChem:(91727361)	2129922	265.10724	526.690625	4991_sirius_5201	5201
-4505	1	1	1	1	0.25678282318722817	-363.3024919217588	0.9999999999999999	33.1447306700572	C21H27NO10	[M + Na]+	HUSXGRGTGWRJQT	InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)	3-methoxyphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC(=C2)OC)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	3664627;11091671;16398287;42580307;42580308;42580309;41094365;41094367;41094370;41094373;98375876;124730679;124730680;124730681	COCONUT:(CNP0203803);PubChem:(3664627 11091671 16398287 42580307 42580308 42580309 41094365 41094367 41094370 41094373 98375876 124730679 124730680 124730681);SuperNatural:(SN00081244);ZINC bio:(ZINC08834003)	3153922	476.15348	306.39351562499996	2165_sirius_2222	2222
-4506	1	1	1	1	0.2567374647037064	-228.8079178701879	0.9889447236180907	34.33042758606213	C22H25NO3	[M + Na]+	HOOSGZJRQIVJSZ	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1	Porsucon	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	3.29999995	2784;6604314;15408996;11397907;24867263;89275824	HMDB:(14909);SuperNatural:(SN00001665 SN00003577);ZINC bio:(ZINC00601316 ZINC03830579);additional;MeSH:(2784);PubMed;NORMAN:(NS00009944);COCONUT:(CNP0337892);PubChem:(2784 6604314 15408996 11397907 24867263 89275824);CHEBI:(95170 3743);PubChem class - bio and metabolites;KEGG:(C07853);PubChem class - safety and toxic;PubChem class - drug	121381230	374.17332	743.7175	9268_sirius_9907	9907
-4507	1	1	1	1	0.2566227899838704	-105.49108725578525	0.9964824120603014	20.527584786748363	C26H37NO3	[M + Na]+	DRMOIHOBUYFDKF	InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)	null	CC(C)CNC(=O)C=CC=CCCCCCCCCC=CC1=CC2=C(C=C1)OCO2	7.9000001	10047263;85102874	COCONUT:(CNP0202521);Natural Products:(UNPD106056 UNPD143627 UNPD226643);PubChem:(10047263 85102874);SuperNatural:(SN00354298 SN00334734);additional;Training Set;PubMed	3719234	434.26706	900.255847786269	11230_sirius_12029	12029
-4508	1	1	1	1	0.25652400907929207	-111.27869187691594	0.9999999999999999	104.4643311925607	C24H28O8	[M + H3N + H]+	VWDHPSSXYGZTMS	InChI=1S/C24H28O8/c1-13(25)31-24-21-16(22(32-24)14-6-8-17(26-2)19(10-14)28-4)12-30-23(21)15-7-9-18(27-3)20(11-15)29-5/h6-11,16,21-24H,12H2,1-5H3	[(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] acetate	CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC	3.0	21579237	PubChem:(21579237);COCONUT:(CNP0358184)	2097154	462.21251	704.4318518066407	8572_sirius_9142	9142
-4509	1	1	1	1	0.25643243296823814	-149.80478737697214	0.9999999999999999	9.002093323025246	C22H29NO3	[M + Na]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	378.20453	770.6297656250001	9620_sirius_10289	10289
-4510	1	4	1	4	0.25642247792324846	-93.99248718705981	0.020603015075376884	29.825124423645676	C15H18O8	[M + Na]+	DSNCQKUYZOSARM	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2	1-p-Coumarylglucose	C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O	-0.391159326	14158116;14158117;14158118;15939568;21550923;50906376;56606525;67494429;72727649;89716736;89718966;123186214;123688150;129858048	HMDB:(36936);SuperNatural:(SN00315652 SN00377906 SN00309077 SN00020418);ZINC bio:(ZINC13507867);Plantcyc:(CPD-8674);PubMed;COCONUT:(CNP0225272);KNApSAcK:(32376);Natural Products:(UNPD121336 UNPD224715 UNPD13463 UNPD177482 UNPD215979 UNPD173518);PubChem:(14158116 14158117 14158118 15939568 21550923 50906376 56606525 67494429 72727649 89716736 89718966 123186214 123688150 129858048);CHEBI:(71498);PubChem class - bio and metabolites;KEGG:(C16827);Biocyc:(CPD-8674)	20097402	349.08796	442.75582031249996	3811_sirius_3936	3936
-4511	1	1	2	2	0.256413403630946	-74.62488699886372	0.9999999999999999	236.0469606699148	C15H20O5	[M + H]+	IRPFOXRBPHCCTG	InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3	Cordilin	CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C	1.29999995	98331;5320767;9795694;12314731;12314732;71586746;92243845;92243846;92243847;92243848	COCONUT:(CNP0243787);KNApSAcK:(20987);Natural Products:(UNPD57838 UNPD119759 UNPD169593 UNPD159142);PubChem:(98331 5320767 9795694 12314731 12314732 71586746 92243845 92243846 92243847 92243848);SuperNatural:(SN00027394 SN00020866 SN00305213 SN00284981);ZINC bio:(ZINC14682303 ZINC29134496);additional;MeSH:(98331 5320767 71586746);Training Set;PubMed	3727446	281.13916	262.6846484375	1462_sirius_1500	1500
-4512	1	1	1	1	0.256392783356974	-87.13746583663897	0.9999999999999999	111.20849689342104	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.31072	1006.2780661010743	12815_sirius_13823	13823
-4513	1	1	1	1	0.25604341682593706	-271.6562846843476	0.9999999999999999	58.94399343220405	C34H40O10	[M + H]+	PBDAJSUSMKDVAS	InChI=1S/C34H40O10/c1-16-18(19-12-25(37)44-31(19)39)11-20-26(16)34(4)21(13-24(36)40-5)33(3)23(43-30(38)17-9-7-6-8-10-17)14-22(35)32(2)15-41-27(28(32)33)29(34)42-20/h6-10,12,18,20-23,25,27-29,35,37H,11,13-15H2,1-5H3	null	CC1=C2C(CC1C3=CC(OC3=O)O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	2.5	71681763	COCONUT:(CNP0117495);Natural Products:(UNPD228125);PubChem:(71681763)	2129922	609.2702	951.9417492294311	12058_sirius_12950	12950
-4514	1	1	1	1	0.2560416684621837	-78.93653305504718	0.9999999999999999	22.28413217903477	C13H14O4	[M + Na]+	DCNLNHPQCXZOHD	InChI=1S/C13H14O4/c14-11(7-9-13(16)17)6-8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)	4,7-dioxo-7-phenylheptanoic acid	C1=CC=C(C=C1)C(=O)CCC(=O)CCC(=O)O	1.50086606	80634;36689927	NORMAN:(NS00035421);PubChem class - safety and toxic;PubChem:(80634 36689927);PubMed	67371074	257.07881	603.7525878078088	6482_sirius_6838	6838
-4515	1	1	1	1	0.2560386654975055	-18.199733237353946	0.9999999999999999	91.45934156219097	C27H30O16	[M + H]+	QQBFHNKJGBCSLG	InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2	Flavocannabiside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.70000005	14427450;21721996;44257930;44257952;92131312;99647917;97301495;101879259;102594479;122173221;125181754;125181755;125181756;125181757;138107468;138392127	COCONUT:(CNP0267432);KNApSAcK:(6200);Natural Products:(UNPD210748 UNPD99422 UNPD173407);PubChem:(14427450 21721996 44257930 44257952 92131312 99647917 97301495 101879259 102594479 122173221 125181754 125181755 125181756 125181757 138107468 138392127);SuperNatural:(SN00329730);KEGG Mine	8593113106	611.16139	232.54657470703125	1141_sirius_1172	1172
-4516	1	1	1	2	0.2559657099409374	-125.78040106314153	0.7437185929648242	51.30634191019463	C12H24N2O7	[M + H]+	IGBBBLSQXFDCHI	InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)	null	C(CCNC1C(C(C(OC1O)CO)O)O)CC(C(=O)O)N	-4.9000001	56965393;92042787;135398101	KEGG:(C20978);PubChem:(56965393 92042787 135398101);PubMed;CHEBI:(138877);Biocyc:(CPD-21707)	2402	309.16641	70.78	372_sirius_380	380
-4517	1	3	1	7	0.25595856900658387	-281.1770556702413	0.11457286432160804	14.7571597893414	C27H35N3O4	[M + H]+	FSCLEPOFVGESAA	InChI=1S/C27H35N3O4/c1-28(2)13-9-15-30-22-12-7-6-10-20(22)21-11-8-14-29(18-23(21)30)27(31)19-16-24(32-3)26(34-5)25(17-19)33-4/h6-7,10,12,16-17H,8-9,11,13-15,18H2,1-5H3	Azepino(3,4-b)indole-10(1H)-propanamine, 2,3,4,5-tetrahydro-N,N-dimethyl-2-(3,4,5-trimethoxybenzoyl)-	CN(C)CCCN1C2=C(CCCN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC=CC=C41	3.5999999	3069094	PubChem:(3069094);PubChem class - safety and toxic	67108866	466.27087	519.865	4858_sirius_5062	5062
-4518	1	1	1	1	0.25593886796631005	-123.17254109103253	0.9999999999999999	146.9905109153853	C20H39NO4	[M + H]+	NXVWIVNGDXWOCH	InChI=1S/C20H39NO4/c1-2-3-4-10-13-17(23)14-11-8-6-5-7-9-12-15-19(24)20(25)18(21)16-22/h9,12,18-20,22,24-25H,2-8,10-11,13-16,21H2,1H3	null	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)N)O)O	2.79999995	137349771	PubChem:(137349771);KEGG Mine;PubChem class - bio and metabolites	8606711810	358.29536	348.95	2742_sirius_2822	2822
-4519	1	2	1	1	0.2559058944627714	-233.4028397904699	0.10904522613065327	3.7901771218205127	C14H22N6O5	[M + H]+	WPVFJKSGQUFQAP	InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)	Cymeval	CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N	-1.5	25231203;25241456;135543634;135544016;135564719;135872731;135872734;135872735;135872736;136636271;135920972;136216617;136352713;137239456;135398519;135413535;136401398;135465579;135483663	HMDB:(15548);ZINC bio:(ZINC01543916 ZINC01995484);additional;HSDB:(175865-60-8);MeSH:(135413535);PubMed;NORMAN:(NS00000462);COCONUT:(CNP0074535);PubChem:(25231203 25241456 135543634 135544016 135564719 135872731 135872734 135872735 135872736 136636271 135920972 136216617 136352713 137239456 135398519 135413535 136401398 135465579 135483663);CHEBI:(63635);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	120349294	355.17125	588.1	6204_sirius_6540	6540
-4520	1	1	1	1	0.25589802834111375	-49.62128724378581	0.9999999999999999	203.52932642624782	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41087	889.845810546875	11095_sirius_11880	11880
-4521	1	1	1	1	0.25581848105866095	-80.12092552854648	0.9999999999999999	103.44997769533592	C22H28O6	[M + H3N + H]+	YRXTUYZHIHAYPF	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3	4-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.30000019	21636107;21770234;51136589;52326161;52326162	COCONUT:(CNP0275203);Natural Products:(UNPD146550);PubChem:(21636107 21770234 51136589 52326161 52326162);SuperNatural:(SN00039456 SN00039453 SN00039455 SN00039454);ZINC bio:(ZINC49601737 ZINC49601738 ZINC49601740 ZINC49601742);Training Set	3203074	406.22273	602.6153125	6426_sirius_6775	6775
-4522	1	1	1	1	0.25579132781984404	-212.2615118400457	0.9999999999999999	35.74802542623773	C14H17NO5	[M + H]+	YEPCOXMLVUHOEG	InChI=1S/C14H17NO5/c1-2-20-14(19)10-6-8-11(9-7-10)15-12(16)4-3-5-13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)	Oprea1_269941	CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCC(=O)O	1.10000002	596694;3646073	PubChem:(596694 3646073);PubChem class - safety and toxic	67108866	280.11849	374.23062500000003	3037_sirius_3125	3125
-4523	1	1	1	1	0.2557642740419609	-130.93613396439778	0.9999999999999999	106.19095612685847	C10H18N2O6	[M + H]+	UXZAXFPFSQRZOZ	InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)	Ornaline	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN	-5.9000001	439547;4474580;54378076;90658348;102061405	COCONUT:(CNP0112715);HMDB:(29437);Natural Products:(UNPD6215 UNPD67578);PubChem:(439547 4474580 54378076 90658348 102061405);SuperNatural:(SN00297910);CHEBI:(133921 4219);PubChem class - bio and metabolites;KEGG:(C01683);Plantcyc:(CPD-15816);PubMed;Biocyc:(CPD-15816)	20089194	263.12419	65.25359375	266_sirius_274	274
-4524	1	1	1	1	0.2557324290020136	-144.80745475417058	0.0	132.90782697444772	C23H24O6	[M + H]+	HMJSBVCDPKODEX	InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3	Di-O-Methylcurcumin	COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	3.9000001	9952605;53393977;53464241;53464242;53464243;53464244;53464245;53464305;53464306;53464307;53464308;53464309;53464366;53464367;53464368;53464369;53464370;53464431;53464432;53464433;53464434;53465194;53465195;53465196;53465197;123596677;123678307;123794341;123908726;123914659	COCONUT:(CNP0094934);PubChem:(9952605 53393977 53464241 53464242 53464243 53464244 53464245 53464305 53464306 53464307 53464308 53464309 53464366 53464367 53464368 53464369 53464370 53464431 53464432 53464433 53464434 53465194 53465195 53465196 53465197 123596677 123678307 123794341 123908726 123914659);SuperNatural:(SN00158570);additional;MeSH:(9952605 53393977);Training Set;PubMed	3686470	397.16544	659.888125	7598_sirius_8053	8053
-4525	1	1	1	1	0.2557311435822272	-44.81899745168725	0.9999999999999999	75.33340768984633	C14H24O12	[M + H3N + H]+	GYATTZBAFLRLML	InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3	[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	-4.19999981	59514403;117783831;117792587;121422592;134335143	PubChem:(59514403 117783831 117792587 121422592 134335143);PubChem class - bio and metabolites	16777218	402.16143	69.31625	356_sirius_364	364
-4526	1	1	1	1	0.2556681726588107	-105.15004938649717	0.9999999999999999	42.20456394828638	C17H13NO4	[M + H]+	VGRUFROCKGCCHG	InChI=1S/C17H13NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,19-20H,1H3	null	COC1=C(C=C2C(=C1)C=CN=C2C(=O)C3=CC=C(C=C3)O)O	3.0	12148519	COCONUT:(CNP0153963);Natural Products:(UNPD68731);PubChem:(12148519);SuperNatural:(SN00255665);PubMed;KEGG Mine	8593113154	296.09263	484.1728125	4328_sirius_4488	4488
-4527	1	1	1	1	0.2556485514686255	-268.2222689542284	0.993467336683417	29.63348965537393	C24H30O9	[M + Na]+	LUVBXKQCOJYEJY	InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid	CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	1.5	20638729;20638730;126456492;126456493	PubChem:(20638729 20638730 126456492 126456493);CHEBI:(137488 136635);KEGG Mine	8589934626	485.17876	514.06375	4765_sirius_4961	4961
-4528	1	3	1	1	0.2555833119482822	-442.47181555355854	0.9999999999999999	55.455530534580525	C35H43N3O7	[M + H]+	JOUOMNGWUWRMQY	InChI=1S/C35H43N3O7/c1-8-20(2)32(35(41)36-19-23-11-9-10-12-29(23)42-4)38-27-16-14-24-25(18-28(27)40)26(37-21(3)39)15-13-22-17-30(43-5)33(44-6)34(45-7)31(22)24/h9-12,14,16-18,20,26,32H,8,13,15,19H2,1-7H3,(H,36,41)(H,37,39)(H,38,40)	null	CCC(C)C(C(=O)NCC1=CC=CC=C1OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	4.75517464	75491280	PubChem:(75491280);COCONUT:(CNP0403359)	2097154	618.31824	653.8125	7532_sirius_7986	7986
-4529	1	1	1	1	0.2555533676662394	-122.39769671187486	0.9999999999999999	97.54596028437504	C24H32O6	[M + H]+	POJZGFBYCGEYIF	InChI=1S/C24H32O6/c1-25-16-19(9-7-8-17-10-12-20(26-2)22(14-17)28-4)24(30-6)18-11-13-21(27-3)23(15-18)29-5/h7-8,10-15,19,24H,9,16H2,1-6H3	null	COCC(CC=CC1=CC(=C(C=C1)OC)OC)C(C2=CC(=C(C=C2)OC)OC)OC	4.19999981	102287544	COCONUT:(CNP0253543);Natural Products:(UNPD172098);PubChem:(102287544)	2129922	417.22782	759.256376953125	9491_sirius_10152	10152
-4530	1	1	1	1	0.25553946122846777	-159.30614885419234	0.9999999999999999	193.66397849157136	C20H18O5	[M + H]+	DDDONTSVHFXOQR	InChI=1S/C20H18O5/c1-4-12-7-14-17(9-16(12)22-3)25-11(2)19(20(14)21)13-5-6-15-18(8-13)24-10-23-15/h5-9H,4,10H2,1-3H3	Oprea1_256880	CCC1=CC2=C(C=C1OC)OC(=C(C2=O)C3=CC4=C(C=C3)OCO4)C	4.0999999	740720	COCONUT:(CNP0363187);PubChem:(740720);SuperNatural:(SN00043731);ZINC bio:(ZINC00178206)	3153922	339.12301	579.8575000000001	6010_sirius_6328	6328
-4531	1	1	2	2	0.255495534522842	-293.3526165729997	0.9999999999999999	37.53779078409659	C22H24N2O6	[M - H2O + H]+	QCGJBSHPJVTZSR	InChI=1S/C22H24N2O6/c1-13(25)9-21(27)23-17-7-5-15(11-19(17)29-3)16-6-8-18(20(12-16)30-4)24-22(28)10-14(2)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,27)(H,24,28)	n,n''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(3-oxobutanamide)	CC(=O)CC(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NC(=O)CC(=O)C)OC)OC	2.70000005	77741	NORMAN:(NS00030901);PubChem class - safety and toxic;PubChem:(77741)	67371010	395.16093	525.0943749999999	4951_sirius_5160	5160
-4532	1	1	1	1	0.25544956767451643	-209.37266736519396	0.0025125628140703522	50.65921668831858	C27H28O7	[M + Na]+	IJMYMDPCKYOMMO	InChI=1S/C27H28O7/c1-29-20-12-8-11-18(25(20)33-14-13-17-9-6-5-7-10-17)19-15-23(28)34-21-16-22(30-2)26(31-3)27(32-4)24(19)21/h5-12,16,19H,13-15H2,1-4H3	null	COC1=CC=CC(=C1OCCC2=CC=CC=C2)C3CC(=O)OC4=CC(=C(C(=C34)OC)OC)OC	4.9000001	100000105;100000109;102564676	PubChem:(100000105 100000109 102564676);COCONUT:(CNP0406541)	2097154	487.17184	327.45695312500004	2464_sirius_2537	2537
-4533	1	1	1	1	0.25544274856722793	-206.66143989109304	0.9999999999999999	118.5750854600732	C15H17NO3	[M + Na]+	AUFWENFXRHUNPX	InChI=1S/C15H17NO3/c1-2-3-4-5-14(10-15(18)19)16-13-8-6-12(11-17)7-9-13/h2-9,11,14,16H,10H2,1H3,(H,18,19)	null	CC=CC=CC(CC(=O)O)NC1=CC=C(C=C1)C=O	3.0	44715282	COCONUT:(CNP0102445 CNP0348763);PubChem:(44715282);SuperNatural:(SN00037773 SN00037774);ZINC bio:(ZINC31161566 ZINC31161571);additional;Training Set	3694594	282.11081	530.8221093750001	5084_sirius_5303	5303
-4534	1	1	1	1	0.2554074906747403	-106.20948274453148	0.0	31.438203269090508	C20H23NO5	[M + H]+	ZLDNXEZNXWTKLG	InChI=1S/C20H23NO5/c1-21-8-7-11-15-12(21)9-10-5-6-13(24-2)18(23)14(10)16(15)19(25-3)20(26-4)17(11)22/h5-6,12,22-23H,7-9H2,1-4H3	null	CN1CCC2=C(C(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)O	2.99115658	""	COCONUT:(CNP0311882);KNApSAcK:(28698);Natural Products:(UNPD7008);SuperNatural:(SN00293016);KEGG Mine	8593113104	358.16505	263.1275	1476_sirius_1514	1514
-4535	1	1	2	2	0.2553667557814505	-97.50295967522916	0.9999999999999999	251.79170002283192	C11H14O6	[M + H]+	AJNOMVUCBQJKGC	InChI=1S/C11H14O6/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3,(H,12,13)	2,3,4,5-Tetramethoxybenzoicacid	COC1=C(C(=C(C(=C1)C(=O)O)OC)OC)OC	1.29999995	585130	COCONUT:(CNP0274267);Natural Products:(UNPD4633);PubChem:(585130);SuperNatural:(SN00256366);ZINC bio:(ZINC12153840)	3186690	243.0866	184.95404061749576	748_sirius_768	768
-4536	1	1	1	1	0.2552737356683791	-144.4049527827608	0.9999999999999999	43.83252185073971	C18H21NO3	[M + Na]+	FQTHQCIXDOKIDK	InChI=1S/C18H21NO3/c1-5-19(15-9-7-6-8-13(15)2)18(20)14-10-11-16(21-3)17(12-14)22-4/h6-12H,5H2,1-4H3	Oprea1_475762	CCN(C1=CC=CC=C1C)C(=O)C2=CC(=C(C=C2)OC)OC	3.5999999	669340	COCONUT:(CNP0321639);Training Set;PubChem:(669340)	2113538	322.14183	612.2068647806427	6689_sirius_7064	7064
-4537	1	1	2	2	0.2552644251757257	-83.36798260905732	0.9999999999999999	60.937835002124416	C17H19NO4	[M + H]+	MBCGXMGAZPRUTK	InChI=1S/C17H19NO4/c1-21-13-8-6-12(7-9-13)10-11-18-17(20)16-14(19)4-3-5-15(16)22-2/h3-9,19H,10-11H2,1-2H3,(H,18,20)	null	COC1=CC=C(C=C1)CCNC(=O)C2=C(C=CC=C2OC)O	3.29999995	84578490	COCONUT:(CNP0150545);Natural Products:(UNPD73244);PubChem:(84578490);SuperNatural:(SN00279341)	3178498	302.13927	607.2107812500001	6553_sirius_6917	6917
-4538	1	1	1	1	0.25526098635294964	-215.09641486858183	0.9999999999999999	62.69633961076297	C33H38O18	[M + H]+	HJERPRJJPPOOLZ	InChI=1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)	6''''''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin	CC1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O	-2.70000005	44257688;127043393	KNApSAcK:(6347);PubChem:(44257688 127043393);PubMed	82	723.21374	333.91125	2543_sirius_2620	2620
-4539	1	1	1	1	0.25525345703782865	-253.1266219157929	0.9999999999999999	48.791882670362	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31647	875.89306640625	10897_sirius_11671	11671
-4540	1	1	1	1	0.2552250908575565	-142.70297695599396	0.9999999999999999	88.75160690414367	C22H37NO3	[M + H]+	RTDIKSCKKJORSI	InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)	(?5(6)-EET Ethanolamide	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)NCCO	4.5	16061181;35027581;57369970;53394608	NORMAN:(NS00017070);COCONUT:(CNP0250014);PubChem:(16061181 35027581 57369970 53394608);CHEBI:(136988);additional;Training Set;KEGG Mine	8592834594	364.28504	625.2618749999999	6945_sirius_7344	7344
-4541	1	1	2	2	0.25518919543549623	-172.0076332935129	0.9999999999999999	155.22973013510193	C16H23NO2	[M + H]+	LOKIZXMMTFRUNU	InChI=1S/C16H23NO2/c1-15(2)14-17-16(19)12-10-8-6-4-3-5-7-9-11-13-18/h5-13,15H,3-4,14H2,1-2H3,(H,17,19)	null	CC(C)CNC(=O)C=CC=CCCC=CC=CC=O	3.0999999	101153415	COCONUT:(CNP0309377);Natural Products:(UNPD67041);PubChem:(101153415);SuperNatural:(SN00297456)	3178498	262.18058	493.630078125	4455_sirius_4622	4622
-4542	1	1	1	1	0.25515494521988297	-88.93959624107333	0.9999999999999999	136.55903303724034	C15H16O2	[M + H]+	WDYVHMKJEFMFGL	InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3	null	CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3	2.29999995	101625602	COCONUT:(CNP0381784);Natural Products:(UNPD100337);PubChem:(101625602);SuperNatural:(SN00265398)	3178498	229.12294	663.6712500000001	7668_sirius_8130	8130
-4543	1	1	1	1	0.25509475328647935	-257.51254244430805	0.9999999999999999	98.0231494940867	C33H42O7	[M + H3N + H]+	VVMABQZMSXOGOO	InChI=1S/C33H42O7/c1-19-25-17-24-18-27(38-21(3)34)20(2)29(32(24,5)6)30(39-22(4)35)31(37)33(25,7)16-15-26(19)40-28(36)14-13-23-11-9-8-10-12-23/h8-14,24-27,30-31,37H,1,15-18H2,2-7H3	null	CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C	4.69999981	11017094	COCONUT:(CNP0213931);MeSH:(11017094);KNApSAcK:(45827);PubChem:(11017094);PubMed	2097238	568.32744	943.6600000000001	11906_sirius_12782	12782
-4544	1	1	1	1	0.25509140630498695	-231.38737189179056	0.9999999999999999	36.0049633008623	C40H56O8	[M + Na]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	687.38752	1001.056875	12755_sirius_13754	13754
-4545	1	1	1	1	0.254964452101851	-90.46601288644072	0.9999999999999999	97.23771198019472	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09681	488.4629809570313	4393_sirius_4558	4558
-4546	1	1	1	1	0.25487426959412196	-29.1015395287065	0.9999999999999999	64.66866984034453	C19H23NO4	[M + H]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	330.1705	262.3925	1459_sirius_1497	1497
-4547	1	1	1	1	0.25486911767638865	-86.84167559873954	0.9999999999999999	81.2306076035765	C22H36O11	[M - H2O + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	459.22312	325.2407833862304	2424_sirius_2496	2496
-4548	1	1	1	1	0.25481598854055276	-196.92030761160615	0.9999999999999999	89.10708236458152	C17H21NO2	[M + H]+	UQCOOEPEBSXJDB	InChI=1S/C17H21NO2/c1-12-5-6-13(2)16(9-12)18-11-14-7-8-15(19-3)10-17(14)20-4/h5-10,18H,11H2,1-4H3	Oprea1_648815	CC1=CC(=C(C=C1)C)NCC2=C(C=C(C=C2)OC)OC	4.0999999	775191	PubChem:(775191);CHEBI:(125659)	34	272.16502	510.3980920410156	4657_sirius_4844	4844
-4549	1	1	1	1	0.2548016891122905	-151.55825139612534	0.9999999999999999	38.22940119385826	C15H13NO4	[M + H]+	OLVLMAWQTMXAOD	InChI=1S/C15H13NO4/c1-20-15(19)10-6-2-4-8-12(10)16-14(18)11-7-3-5-9-13(11)17/h2-9,17H,1H3,(H,16,18)	Methyl 2-[(2-hydroxybenzoyl)amino]benzoate	COC(=O)C1=CC=CC=C1NC(=O)C2=CC=CC=C2O	2.37887216	11961705	COCONUT:(CNP0281292);Natural Products:(UNPD177575);PubChem:(11961705);SuperNatural:(SN00242920);ZINC bio:(ZINC11639182)	3186690	272.09235	194.90783613801005	791_sirius_811	811
-4550	1	1	1	1	0.2547651537921696	-559.5193995819158	0.0	28.8448724687333	C44H49NO12	[M + H]+	JLNRECCMOUOALD	InChI=1S/C44H49NO12/c1-4-7-8-10-25(18-39(52)57-43(44(55)56)33(22-45-6-3)27-16-36(49)41(53)37(50)17-27)30-21-38(51)42(54)40-23(5-2)13-26(15-32(30)40)31-20-35(48)34(47)19-29(31)24-11-9-12-28(46)14-24/h9,11-12,14-21,23,33,43,45-51,53-54H,4-8,10,13,22H2,1-3H3,(H,55,56)	null	CCCCCC(=CC(=O)OC(C(C[NH2+]CC)C1=CC(=C(C(=C1)O)O)O)C(=O)[O-])C2=CC(=C(C3=C2C=C(CC3CC)C4=CC(=C(C=C4C5=CC(=CC=C5)O)O)O)O)O	0.0	""	COCONUT:(CNP0101843);SuperNatural:(SN00166190)	3145728	784.33459	830.52	10311_sirius_11047	11047
-4551	1	1	3	3	0.254714038448338	-206.72722200098343	0.9999999999999999	77.10325626199507	C14H19NO8	[M - H2O + H]+	WIIDBJNWXCWLKF	InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2	Griffonin	C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O	-3.29999995	431252;5458588;6436829;6440471;10065132;16043519;46940375;72735122;91884811;101613227;124932699;124932700;124932701;124932702;132587050;138107454	COCONUT:(CNP0244005);KNApSAcK:(30677);Natural Products:(UNPD202560 UNPD12869 UNPD179551);PubChem:(431252 5458588 6436829 6440471 10065132 16043519 46940375 72735122 91884811 101613227 124932699 124932700 124932701 124932702 132587050 138107454);CHEBI:(81324);MeSH:(431252 5458588 6436829 10065132 91884811 101613227 138107454);KEGG:(C17771);Training Set;PubMed	2146678	312.10867	65.296875	270_sirius_278	278
-4552	1	1	1	1	0.2546862952614576	-357.6380040915561	0.9999999999999999	127.76829523879934	C18H23ClN2O2	[M + H]+	RJWMDETWDDESBP	InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)	Oprea1_283548	CC1=C(C=C(C=C1)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3	3.0999999	534602;682516;6920596	COCONUT:(CNP0020305);PubChem:(534602 682516 6920596);PubMed;PubChem class - bio and metabolites	18874434	335.15218	888.5403698730469	11065_sirius_11850	11850
-4553	1	1	1	1	0.2546753258808611	-3.6414732321355077	0.9999999999999999	79.40590553017338	C15H10O6	[M + H]+	IYRMWMYZSQPJKC	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	Campherol	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	1.78977811	5280863;18661268;25202062;49849755	HMDB:(5801);SuperNatural:(SN00005730);ZINC bio:(ZINC03869768);additional;HSDB:(520-18-3);MeSH:(5280863);Plantcyc:(CPD1F-90);PubMed;NORMAN:(NS00001605);COCONUT:(CNP0076076 CNP0090877 CNP0292269);KNApSAcK:(4565);Natural Products:(UNPD161634);PubChem:(5280863 18661268 25202062 49849755);CHEBI:(28499 58573);PubChem class - bio and metabolites;KEGG:(C05903);PubChem class - safety and toxic;YMDB:(1722);Training Set;PubChem class - drug;Biocyc:(CPD1F-90)	121629566	287.05561	284.3175	1797_sirius_1844	1844
-4554	1	1	1	1	0.254671843716975	-143.04657514326288	0.9999999999999999	128.98976677824552	C21H24O6	[M + H]+	RRMZKOOCNBRGQT	InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3	null	CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	10785507;10067873;44566602;44566603;102586102	COCONUT:(CNP0003557);HMDB:(30826);PubChem:(10785507 10067873 44566602 44566603 102586102);PubMed;PubChem class - bio and metabolites	18874442	373.16513	574.6044758605956	5896_sirius_6195	6195
-4555	1	1	1	8	0.254647559692957	-167.35701800483332	0.5085427135678393	33.54338892367627	C20H33NO13	[M + H]+	BQUDPJQDCONIAM	InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2	null	C1=C(C(C(C(C1NC2C=C(C(C(C2O)OC3C(C(C(C(O3)CO)O)O)O)O)CO)O)O)O)CO	-6.5999999	122706040	PubChem:(122706040);PubMed;Biocyc:(CPD-18792)	2114	496.20317	75.26249999999999	415_sirius_424	424
-4556	1	1	1	1	0.2546424667471624	-62.299426469635314	0.9999999999999999	210.20866888117138	C19H32O8	[M + H]+	ZZFQYZCZBBRLTI	InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3	(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O	-0.899999976	11303786;72791584;102066360;101367898;101862450	COCONUT:(CNP0231704);HMDB:(36318);KNApSAcK:(30299);Natural Products:(UNPD107270 UNPD189224 UNPD135473);PubChem:(11303786 72791584 102066360 101367898 101862450);SuperNatural:(SN00270554 SN00251030 SN00369374);PubChem class - bio and metabolites	19955738	389.21771	286.69546875000003	1838_sirius_1887	1887
-4557	1	1	1	1	0.2546182331305164	-381.3282632466544	0.04472361809045226	52.12338005864767	C33H36N2O9	[M + Na]+	NVDXDIYPYKVHGV	InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3	1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one	COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O)OC	3.0	11664410;56643468;134954860	COCONUT:(CNP0284176);Natural Products:(UNPD153599 UNPD75772);PubChem:(11664410 56643468 134954860);SuperNatural:(SN00359443);MeSH:(56643468);PubMed	3178566	627.23192	562.17125	5688_sirius_5965	5965
-4558	1	1	1	1	0.25461708756882645	-115.5109724803404	0.9999999999999999	160.18958448536748	C22H28O5	[M + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	373.2009	716.2125	8849_sirius_9443	9443
-4559	1	1	1	1	0.25460518010173944	-53.97078938240786	0.9999999999999999	201.30713325490098	C40H54O3	[M + H]+	OGHZCSINIMWCSB	InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3	Diadinoxanthin	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.1000004	6449888;10579169;10817096;11621213;14160123;11444693;102007228;137349167	COCONUT:(CNP0177862);KNApSAcK:(22941);Natural Products:(UNPD63989 UNPD77108 UNPD89316 UNPD113935);PubChem:(6449888 10579169 10817096 11621213 14160123 11444693 102007228 137349167);PubChem class - bio and metabolites;MeSH:(6449888);KEGG:(C19921);PubMed;Biocyc:(CPD-20680)	18909526	583.41545	764.4895232725144	9553_sirius_10217	10217
-4560	1	1	3	3	0.25458732401887346	-119.68158218153555	0.9999999999999999	188.93447180151335	C27H36O2	[M - H2O + H]+	VIAXZJZCXWZOOV	InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC(=O)O)C)C	7.05723143	87442809	COCONUT:(CNP0282473);Natural Products:(UNPD164844);PubChem:(87442809);SuperNatural:(SN00387263)	3178498	375.26852	843.7161008031226	10464_sirius_11207	11207
-4561	1	1	1	1	0.25455614830152157	-57.744366313753254	0.9999999999999999	148.62260823639647	C22H26O7	[M + H3N + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	420.20246	565.0575	5729_sirius_6013	6013
-4562	1	3	1	3	0.2545536581784828	-210.18882182136926	0.6105527638190955	35.10940030295679	C23H29NO2	[M + Na]+	CMAIZDJRASESOL	InChI=1S/C23H29NO2/c1-18(2)26-21-13-11-20(12-14-21)22(19-9-5-3-6-10-19)17-23(25)24-15-7-4-8-16-24/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3	3-phenyl-1-piperidin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-one	CC(C)OC1=CC=C(C=C1)C(CC(=O)N2CCCCC2)C3=CC=CC=C3	4.69999981	1297772;1297773;2946524	COCONUT:(CNP0370096);PubChem:(1297772 1297773 2946524);SuperNatural:(SN00049155 SN00049156);ZINC bio:(ZINC01121071 ZINC01121072)	3153922	374.20957	829.147421875	10299_sirius_11035	11035
-4563	1	1	1	1	0.2545330729265362	-182.82562087594212	0.9999999999999999	154.15830836844864	C27H24O6	[M + H]+	PBXOTQWYLMQFLF	InChI=1S/C27H24O6/c1-16(2)18-10-8-17(9-11-18)14-24-26(28)20-13-12-19(15-23(20)33-24)32-27(29)25-21(30-3)6-5-7-22(25)31-4/h5-16H,1-4H3	[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate	CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=C(C=CC=C4OC)OC	6.0999999	1754488;4366510	COCONUT:(CNP0377748);PubChem:(1754488 4366510);SuperNatural:(SN00054168);ZINC bio:(ZINC02098394)	3153922	445.16492	719.2305303955078	8889_sirius_9487	9487
-4564	1	1	3	3	0.2545301176197021	-26.956996541534156	0.9999999999999999	67.36095746453363	C22H26O7	[M - H4O2 + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	367.15434	529.3787500000001	5034_sirius_5245	5245
-4565	1	1	1	1	0.2545066128411226	-94.4331899777187	0.9999999999999999	128.25098610483755	C11H10O4	[M + H]+	IQMBSQBMNIILBR	InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3	3-Methoxy-4,5-methylenedioxycinnamaldehyde	COC1=CC(=CC2=C1OCO2)C=CC=O	1.60000002	5319472;53930048	COCONUT:(CNP0305244);HMDB:(35303);Natural Products:(UNPD62136 UNPD89375);PubChem:(5319472 53930048);SuperNatural:(SN00377261 SN00159264);PubChem class - bio and metabolites	19955722	207.0657	361.58500000000004	2907_sirius_2992	2992
-4566	1	1	1	1	0.2544627336992124	-336.9359427084036	0.9999999999999999	29.07542407264554	C23H33NO5	[M + H]+	ZQYJKIOOBBBACO	InChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)	2-[[(2E,4E)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid	CC(CCCCCCO)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	4.69999981	21777982;73837850;118729208	COCONUT:(CNP0141195);Natural Products:(UNPD190624);PubChem:(21777982 73837850 118729208);SuperNatural:(SN00375393);PubMed	3178562	404.24389	790.643370733261	9862_sirius_10558	10558
-4567	1	1	1	1	0.25445779294902626	-29.37698208939749	0.9999999999999999	79.45747140767885	C22H43NO	[M + H]+	UAUDZVJPLUQNMU	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)	Erucylamide	CCCCCCCCC=CCCCCCCCCCCCC(=O)N	8.80000019	8214;5365369;5365371	PubChem class - food;Maconda:(CON00035);additional;HSDB:(112-84-5);MeSH:(8214 5365371);PubMed;NORMAN:(NS00010726);COCONUT:(CNP0107414);Natural Products:(UNPD40452);PubChem:(8214 5365369 5365371);CHEBI:(142245);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8810972774	338.34214	1036.152578125	13079_sirius_14115	14115
-4568	1	1	1	1	0.2544252230312023	-310.4609966228775	0.0	35.168681905691315	C22H26N4O3S	[M + H]+	MOBKKWWSLMVASV	InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)	N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propylpyrazole-4-carboxamide	CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N(C)C)C	3.4000001	2812918	PubChem:(2812918);PubMed;PubChem class - bio and metabolites	16777282	427.18004	346.38390625	2700_sirius_2780	2780
-4569	1	1	1	1	0.2543373794010293	-50.601495100844154	0.9999999999999999	142.8156622464747	C19H23NO3	[M + H]+	HFKLKVAMFMBFCX	InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4-5,8-11,14H,1-3,6-7,12-13,15H2	null	C1CCN(CC1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3	4.22604847	10041277;85101233	COCONUT:(CNP0326642);Natural Products:(UNPD89776);PubChem:(10041277 85101233);SuperNatural:(SN00158962);MeSH:(10041277);PubMed	3178566	314.17558	687.83890625	8264_sirius_8807	8807
-4570	1	1	1	1	0.25432051480653994	-191.94363891082293	0.0	28.095875286483064	C23H40N6O11	[M + H]+	GIMXZKYOWXOTCT	InChI=1S/C23H40N6O11/c1-6-13(24)20(37)25-9(2)19(36)26-14(7-16(34)35)21(38)28-18(12(5)33)23(40)29-17(11(4)32)22(39)27-15(8-30)10(3)31/h8-15,17-18,31-33H,6-7,24H2,1-5H3,(H,25,37)(H,26,36)(H,27,39)(H,28,38)(H,29,40)(H,34,35)	null	CCC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C=O)C(C)O)N	-6.5	138115385	PubChem:(138115385);PubChem class - bio and metabolites	16777218	577.28256	673.37	7830_sirius_8312	8312
-4571	1	1	1	1	0.2543053254798261	-171.1471081479748	0.9999999999999999	47.97823443186199	C16H19NO4	[M + H]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	290.13931	418.15197077751156	3512_sirius_3627	3627
-4572	1	1	1	1	0.25420398611834844	-207.9361343384242	0.9999999999999999	108.68747359295884	C15H14O11	[M + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	371.06185	104.6859375	581_sirius_594	594
-4573	1	1	1	1	0.25408474501061695	-48.34977175365873	0.9999999999999999	56.34387988074584	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04998	429.8930010224527	3608_sirius_3725	3725
-4574	1	6	1	1	0.2540185658414892	-209.5550491214343	0.9999999999999999	50.515583456103876	C31H44O4	[M + K]+	GSIDIGLXCWJQPN	InChI=1S/C31H44O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22,24H,9-16H2,1-8H3	Ambcb5807416	CC1(C2CCC3(C(C2(CCC1=O)C)C(=O)C=C4C3(CCC5(C4=CC(CC5)(C)C(=O)OC)C)C)C)C	6.30000019	2281076;2870258;5336986;23882296;25424418;25424420;25424422;40815183;42563910;42563911;42563912;42563913;100089066;100089068;100089070;100089073;124751469;124751470;124426122	COCONUT:(CNP0231623);PubChem:(2281076 2870258 5336986 23882296 25424418 25424420 25424422 40815183 42563910 42563911 42563912 42563913 100089066 100089068 100089070 100089073 124751469 124751470 124426122);SuperNatural:(SN00078041 SN00101576 SN00101577 SN00101578);PubMed;ZINC bio:(ZINC08762129 ZINC38549863 ZINC38549866 ZINC38549868)	3153986	519.28617	537.6656250000001	5225_sirius_5453	5453
-4575	1	1	1	1	0.25398014378549216	-136.4864321012875	0.9999999999999999	71.148418169278	C27H24O6	[M + Na]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	467.14671	712.6781640625	8772_sirius_9359	9359
-4576	1	1	1	1	0.2539221905576817	-93.93824535902658	0.9743718592964826	12.105481653433008	C20H30O11	[M + Na]+	RHAUKLKHALHJDY	InChI=1S/C20H30O11/c1-9-13(21)15(23)17(25)19(30-9)29-8-12-14(22)16(24)18(26)20(31-12)28-7-10-3-5-11(27-2)6-4-10/h3-6,9,12-26H,7-8H2,1-2H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=C(C=C3)OC)O)O)O)O)O)O	-2.20000005	10789521	COCONUT:(CNP0295444);Natural Products:(UNPD169694);PubChem:(10789521);SuperNatural:(SN00323679)	3178498	469.1685	220.5959375	1031_sirius_1060	1060
-4577	1	1	2	2	0.25389938011129426	-64.05735281532613	0.9999999999999999	138.24318561188366	C15H20O5	[M + H]+	IRPFOXRBPHCCTG	InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3	Cordilin	CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C	1.29999995	98331;5320767;9795694;12314731;12314732;71586746;92243845;92243846;92243847;92243848	COCONUT:(CNP0243787);KNApSAcK:(20987);Natural Products:(UNPD57838 UNPD119759 UNPD169593 UNPD159142);PubChem:(98331 5320767 9795694 12314731 12314732 71586746 92243845 92243846 92243847 92243848);SuperNatural:(SN00027394 SN00020866 SN00305213 SN00284981);ZINC bio:(ZINC14682303 ZINC29134496);additional;MeSH:(98331 5320767 71586746);Training Set;PubMed	3727446	281.13921	225.429443359375	1060_sirius_1090	1090
-4578	1	1	1	1	0.2538346366376205	-363.48885886985664	0.9999999999999999	122.19290573865774	C26H33NO3	[M + H]+	AODQPEYJWVSBSM	InChI=1S/C26H33NO3/c1-3-5-6-7-8-9-20-30-25-17-12-23(13-18-25)21-27-24-15-10-22(11-16-24)14-19-26(28)29-4-2/h10-19,21H,3-9,20H2,1-2H3	Ethyl 3-[4-[(4-octoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	7.30000019	2753465;5705756	COCONUT:(CNP0024647);PubChem:(2753465 5705756);SuperNatural:(SN00136976);ZINC bio:(ZINC68569021)	3153922	408.25437	870.4487808937394	10839_sirius_11610	11610
-4579	1	1	1	6	0.25382721893730775	-149.79308868200724	0.9814070351758795	56.831252762736106	C16H28O11	[M + H3N + H]+	GQFJRCIBYXHCSJ	InChI=1S/C16H28O11/c1-3-6(2)14(23)27-16-13(22)11(20)10(19)8(26-16)5-25-15-12(21)9(18)7(17)4-24-15/h6-13,15-22H,3-5H2,1-2H3	null	CCC(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.70000005	102026830;101859327	COCONUT:(CNP0176889);Natural Products:(UNPD110713 UNPD210157);PubChem:(102026830 101859327);SuperNatural:(SN00376313)	3178498	414.19825	225.94625000000002	1064_sirius_1094	1094
-4580	1	1	1	1	0.2537636428343663	-40.72574208077211	0.9999999999999999	110.05928209038761	C16H28O7	[M + H3N + H]+	PBPYEEMQIFDGSQ	InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3	Rosiridin	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C	0.0978630483	13389327;10314695;25068281;38363493;73181367;125039708;125039709;122173268;124933265;124933266;129881690;138107079	COCONUT:(CNP0307732);KNApSAcK:(29285);Natural Products:(UNPD189454 UNPD224226 UNPD115525 UNPD106910);PubChem:(13389327 10314695 25068281 38363493 73181367 125039708 125039709 122173268 124933265 124933266 129881690 138107079);SuperNatural:(SN00030348 SN00030349 SN00316851);ZINC bio:(ZINC31169743 ZINC31169747);additional;Training Set	3727378	350.21776	306.62249999999995	2171_sirius_2228	2228
-4581	1	1	1	1	0.25375790650557367	-138.08461848121732	0.9999999999999999	57.44853164089116	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.21576	395.95625	3290_sirius_3392	3392
-4582	1	2	1	1	0.2536944231956078	-433.52741105118906	0.9989949748743718	31.997011714982143	C32H41N3O8	[M + H]+	PQHVXIYRRCWHND	InChI=1S/C32H41N3O8/c1-17(2)12-14-41-28-24-20-11-10-19(40-7)16-22(20)34-23(15-18(3)4)42-43-31(5,6)27(36)26(25(24)34)35-29(37)21-9-8-13-33(21)30(38)32(28,35)39/h10-12,15-16,21,23,26-28,36,39H,8-9,13-14H2,1-7H3	null	CC(=CCOC1C2=C3C(C(C(OOC(N3C4=C2C=CC(=C4)OC)C=C(C)C)(C)C)O)N5C1(C(=O)N6CCCC6C5=O)O)C	2.79999995	132498836;139587218	COCONUT:(CNP0353871);PubChem:(132498836 139587218);KEGG Mine	8592031746	596.29739	597.2536853027343	6342_sirius_6686	6686
-4583	1	1	1	1	0.25357823806991464	-108.70429680437103	0.9999999999999999	46.772525554137296	C13H12O2	[M + H]+	GGWCZBGAIGGTDA	InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3	6-methoxy-2-acetonaphthalene	CC(=O)C1=CC2=C(C=C1)C=C(C=C2)OC	2.68674254	77506	NORMAN:(NS00002084);COCONUT:(CNP0262867);PubChem:(77506);SuperNatural:(SN00117570);ZINC bio:(ZINC00164714);PubChem class - safety and toxic;PubMed	70524994	201.09132	746.746875	9305_sirius_9946	9946
-4584	1	1	3	3	0.25357042480731096	-260.4161830567696	0.9984924623115577	35.26363813902994	C24H24N2O7	[M + H]+	QDTIRJSBUVCTSP	InChI=1S/C24H24N2O7/c1-30-15-7-5-6-14(10-15)26-12-17(24(28)29)21-22(26)16(11-20(27)25-21)13-8-18(31-2)23(33-4)19(9-13)32-3/h5-10,12,16H,11H2,1-4H3,(H,25,27)(H,28,29)	null	COC1=CC=CC(=C1)N2C=C(C3=C2C(CC(=O)N3)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)O	2.4000001	51052136;52320030;52320032	COCONUT:(CNP0205479 CNP0305392);PubChem:(51052136 52320030 52320032);SuperNatural:(SN00103005 SN00103006);ZINC bio:(ZINC49543208 ZINC49543211)	3153922	453.16671	421.1877563476562	3540_sirius_3655	3655
-4585	1	1	1	1	0.2535553335329964	-112.98076177791357	0.9999999999999999	106.05437704006401	C22H36O11	[M + H3N + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	494.26037	407.49	3405_sirius_3518	3518
-4586	1	1	1	1	0.25352758894998206	-52.81489413572428	0.9994974874371858	7.716365844129709	C20H35NO	[M + Na]+	LTXZBFZNTPANLC	InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h6-7,14-17,19H,4-5,8-13,18H2,1-3H3,(H,21,22)	null	CCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	6.22630215	""	COCONUT:(CNP0400629);Natural Products:(UNPD214950)	2129920	328.26137	982.10375	12500_sirius_13455	13455
-4587	1	1	1	1	0.2534644205087317	-154.10182418387004	0.9994974874371858	141.51453384919085	C45H72O11	[M + H]+	YRVYJYODXYESHQ	InChI=1S/C45H72O11/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-40(48)53-33-36(34-54-45-44(52)43(51)42(50)39(32-46)56-45)55-41(49)29-25-21-18-19-23-26-35-30-31-38(47)37(35)27-22-6-4-2/h5-7,9-10,12-13,22,30-31,35-37,39,42-46,50-52H,3-4,8,11,14-21,23-29,32-34H2,1-2H3	null	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC2C=CC(=O)C2CC=CCC	8.8309679	""	COCONUT:(CNP0270236);Natural Products:(UNPD118799);SuperNatural:(SN00246447)	3178496	789.51539	991.8678667020797	12645_sirius_13633	13633
-4588	1	1	1	1	0.25345760161784936	-132.0726759869614	0.9999999999999999	86.24597407375394	C20H18O4	[M + H]+	FVOBJRAIAZNIPF	InChI=1S/C20H18O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11H,5,9-10H2,1-2H3	null	CC1CC2=CC3=C(C=C2C(=C1C)C4=CC5=C(C=C4)OCO5)OCO3	4.79114056	""	COCONUT:(CNP0230625);Natural Products:(UNPD106939);SuperNatural:(SN00315184)	3178496	323.12818	604.9537500000001	6501_sirius_6857	6857
-4589	1	1	2	2	0.25343459900527693	-70.32693252604469	0.9999999999999999	216.89654640444124	C13H24O4	[M - H2O + H]+	HCUZVMHXDRSBKX	InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17/h11H,2-10H2,1H3,(H,14,15)(H,16,17)	Decylmalonic acid	CCCCCCCCCCC(C(=O)O)C(=O)O	3.72234511	20389;22059015	NORMAN:(NS00031361);MeSH:(20389);PubChem class - safety and toxic;PubChem:(20389 22059015);PubMed	67371078	227.1645	262.1375659179688	1466_sirius_1504	1504
-4590	1	1	1	1	0.2533627361654024	-443.76732822928744	0.9999999999999999	92.84670407872427	C28H37NO3	[M + H]+	LUFOQBNRKIKXAQ	InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3	Ethyl 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	8.30000019	2753470;5705757	COCONUT:(CNP0022962);PubChem:(2753470 5705757);SuperNatural:(SN00136984);ZINC bio:(ZINC68569038)	3153922	436.28504	912.5691571235657	11427_sirius_12249	12249
-4591	1	1	1	1	0.25333611792587324	-826.0302507445291	0.9999999999999999	76.31377307282565	C40H59NO8	[M + H]+	XGEKVDWEDUNYMQ	InChI=1S/C40H59NO8/c1-24(2)25-7-8-29-31(43)9-13-36(23-42)32-10-14-35-11-4-5-12-37-28(22-41-15-6-16-48-3)18-26(34(35)30(37)19-33(44)49-37)20-39(35,46)38(32,45)21-27(17-25)40(29,36)47/h18-19,23-27,29,31-32,34,41,43,45-47H,4-17,20-22H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCCC6)C(=C7)C[NH2+]CCCOC)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0030263 CNP0087969);SuperNatural:(SN00168821)	3145728	682.43231	1037.1065625	13099_sirius_14137	14137
-4592	1	1	1	2	0.25321545995894806	-133.03358614100554	0.9849246231155782	26.97507046420541	C16H28O8	[M + Na]+	DRSCIEPOLIOTEZ	InChI=1S/C16H28O8/c1-16(2,22)9-4-3-8(5-10(9)18)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h5,9-15,17-22H,3-4,6-7H2,1-2H3	null	CC(C)(C1CCC(=CC1O)COC2C(C(C(C(O2)CO)O)O)O)O	-1.03550375	""	COCONUT:(CNP0255434);Natural Products:(UNPD128191);SuperNatural:(SN00326611)	3178496	371.16825	235.67000000000002	1186_sirius_1217	1217
-4593	1	1	1	1	0.25320314230075147	-146.8082094780126	0.9999999999999999	169.03345131830466	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.17048	668.0094885253906	7781_sirius_8257	8257
-4594	1	1	1	1	0.25319207318696313	-209.1889374507677	0.9949748743718592	40.994970696710716	C17H21NO5	[M - H2O + H]+	HPXUNEGPCPQBQY	InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3	1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCC2=O	1.89999998	158026;689050;6604623	COCONUT:(CNP0225560);KNApSAcK:(37055);PubChem:(158026 689050 6604623);SuperNatural:(SN00000972);ZINC bio:(ZINC00058185);additional;Training Set;PubMed;KEGG Mine	8593629266	302.13931	461.77750000000003	4029_sirius_4168	4168
-4595	1	1	2	2	0.25315911536174485	-231.748349044297	0.9999999999999999	85.00619971761003	C18H20N2O5	[M + H]+	NMAFOTFIMHUMSK	InChI=1S/C18H20N2O5/c1-22-14-7-5-12(9-16(14)24-3)11-19-20-18(21)13-6-8-15(23-2)17(10-13)25-4/h5-11H,1-4H3,(H,20,21)	N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=C(C=C2)OC)OC)OC	2.70000005	918676;5419332;6898813	COCONUT:(CNP0310696);Natural Products:(UNPD68636);PubChem:(918676 5419332 6898813);SuperNatural:(SN00324116);PubMed	3178562	345.14501	303.94690185546875	2124_sirius_2181	2181
-4596	1	1	1	4	0.2531224610359347	-523.3422118159635	0.9195979899497487	76.00470863774262	C17H23NO9S	[M + K]+	DHXNDDNJEXEDPM	InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)	null	CC1(C(=CC(=O)C2=C1SC(C(=O)N2)O)COC3C(C(C(C(O3)CO)O)O)O)C	-1.36763024	""	COCONUT:(CNP0360066);Natural Products:(UNPD168859);SuperNatural:(SN00385303)	3178496	456.07188	252.02219646453858	1344_sirius_1378	1378
-4597	1	3	1	9	0.25307352434538	-141.8583721450264	0.032160804020100506	28.235496384907297	C21H15N3O2	[M + Na]+	PGGWEUVCQQRYQR	InChI=1S/C21H15N3O2/c1-26-12-6-7-14-15-8-9-22-20(19(15)24-18(14)10-12)21(25)16-11-23-17-5-3-2-4-13(16)17/h2-11,23-24H,1H3	Trigonostemine A	COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)C4=CNC5=CC=CC=C54	4.0999999	57345601	COCONUT:(CNP0365391);Natural Products:(UNPD206594);PubChem:(57345601);PubMed	2129986	364.10461	521.1367578125	4903_sirius_5109	5109
-4598	1	1	1	1	0.25297964657076283	-206.99425843964877	0.9994974874371858	13.446676686027589	C24H28O14	[M + Na]+	LZKYMETUECJMGF	InChI=1S/C24H28O14/c1-32-12-5-10(6-13(33-2)17(12)25)22(30)36-9-16-19(27)20(28)21(29)24(37-16)38-23(31)11-7-14(34-3)18(26)15(8-11)35-4/h5-8,16,19-21,24-29H,9H2,1-4H3	null	COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC)O)OC)O)O)O	0.577287257	""	COCONUT:(CNP0366790)	2097152	563.13848	284.555	1804_sirius_1851	1851
-4599	1	1	1	1	0.25293288516315876	-66.01555645772481	0.9999999999999999	50.404955301582966	C19H21NO4	[M + H]+	LYQUWRCDPNGKKU	InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(23-2)18(22)17-15(11)12(20)8-10-4-5-13(21)19(24-3)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3	(+-)-Isocorytuberine	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)O)OC	3.00422311	6451384;12310875	COCONUT:(CNP0303886);KNApSAcK:(25905);Natural Products:(UNPD60466 UNPD61470);PubChem:(6451384 12310875);SuperNatural:(SN00250943 SN00240748);KEGG Mine	8593113106	328.15519	219.6097071118357	1020_sirius_1049	1049
-4600	1	1	1	1	0.25281090756080793	-191.43974905955457	0.9999999999999999	19.922479741783924	C19H15NO5	[M + Na]+	AGKDNGLOUYCNMU	InChI=1S/C19H15NO5/c1-22-12-5-4-10-6-7-20-17-16(10)19(12)25-13-9-15(24-3)14(23-2)8-11(13)18(17)21/h4-9H,1-3H3	Oxocularine	COC1=C2C3=C(C=C1)C=CN=C3C(=O)C4=CC(=C(C=C4O2)OC)OC	3.4000001	73044	COCONUT:(CNP0316849);KNApSAcK:(24773);Natural Products:(UNPD76634);PubChem:(73044);SuperNatural:(SN00390704);PubMed	3178578	360.0843	628.63	7012_sirius_7417	7417
-4601	1	1	1	1	0.25278300978686113	-170.67839238575394	0.9999999999999999	47.96727728131065	C15H15NO3	[M + H3N + H]+	AVEUZYHDYBJRPU	InChI=1S/C15H15NO3/c1-2-19-12-9-7-11(8-10-12)16-15(18)13-5-3-4-6-14(13)17/h3-10,17H,2H2,1H3,(H,16,18)	Efuamide	CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.91338301	94777	MeSH:(94777);PubChem class - safety and toxic;PubChem:(94777);PubMed	67108934	275.13952	620.57359375	6828_sirius_7219	7219
-4602	1	1	1	1	0.25277835399797066	-71.10577249173444	0.9999999999999999	142.6228237394159	C20H20O5	[M + H]+	QFUXQRHAJWXPGP	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3	(+)-zuonin A	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	4.0999999	234441;338287;442873;12310040;12310041;11175182;51381166;51406927;51406928;102004863;101415308	COCONUT:(CNP0253717);KNApSAcK:(2605);Natural Products:(UNPD165210 UNPD120881 UNPD9422 UNPD47588 UNPD112369 UNPD153642 UNPD60334);PubChem:(234441 338287 442873 12310040 12310041 11175182 51381166 51406927 51406928 102004863 101415308);SuperNatural:(SN00156197 SN00011389 SN00237407 SN00002443 SN00011388 SN00270651 SN00157228 SN00011387);CHEBI:(24);ZINC bio:(ZINC01666393 ZINC04777667 ZINC04777668 ZINC04777669);MeSH:(338287);KEGG:(C10616);PubMed	3187062	341.13865	610.345625	6617_sirius_6985	6985
-4603	1	1	1	1	0.252730419234506	-58.55394339024732	0.9999999999999999	119.41119403135492	C16H30O2	[M + H]+	SECPZKHBENQXJG	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)	zoomarate	CCCCCCC=CCCCCCCCC(=O)O	5.75837898	4668;445638;5282745;5461012;10588002;12313928;21889155;53394425;71309704;71309721;87229078;117064741;123533281;131871180	HMDB:(3229 12328);SuperNatural:(SN00246739 SN00226427 SN00157933 SN00159315);ZINC bio:(ZINC08221009);additional;MeSH:(445638 5282745 5461012);Plantcyc:(CPD-9245);PubMed;NORMAN:(NS00015112);COCONUT:(CNP0307038 CNP0389934);KNApSAcK:(1234);Natural Products:(UNPD144994 UNPD58059 UNPD220245);PubChem:(4668 445638 5282745 5461012 10588002 12313928 21889155 53394425 71309704 71309721 87229078 117064741 123533281 131871180);CHEBI:(59265 72004 32372 28716 71449);PubChem class - bio and metabolites;KEGG:(C08362);PubChem class - safety and toxic;YMDB:(681);Training Set;PubChem class - drug;Biocyc:(CPD-9245)	121629054	255.2324	783.9675	9797_sirius_10487	10487
-4604	1	1	1	1	0.25272393073004973	-35.759065909402615	0.9999999999999999	57.7869575807624	C27H30O14	[M + H]+	CPIREPOOOYJSLH	InChI=1S/C27H30O14/c1-37-16-7-13(31)18-12(30)6-15(10-2-4-11(29)5-3-10)39-24(18)19(16)25-26(20(33)14(32)9-38-25)41-27-23(36)22(35)21(34)17(8-28)40-27/h2-7,14,17,20-23,25-29,31-36H,8-9H2,1H3	Molludistin 2''''-O-glucoside	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.0	44258326;101422755	COCONUT:(CNP0221167);KNApSAcK:(6249);Natural Products:(UNPD100341);PubChem:(44258326 101422755)	2129938	579.17153	364.07515486699526	2924_sirius_3009	3009
-4605	1	1	1	1	0.2526683914331836	-76.33272857988699	0.9999999999999999	106.96941949502667	C20H20O4	[M + H]+	JETDBUNSPWMQCY	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3	null	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4	4.5999999	51136385;52316242;52316243;52316244;52316245	COCONUT:(CNP0188379);Natural Products:(UNPD119832);PubChem:(51136385 52316242 52316243 52316244 52316245);SuperNatural:(SN00039103 SN00039105 SN00039104 SN00039102);ZINC bio:(ZINC49181121 ZINC49181124 ZINC49181127 ZINC49181130);Training Set	3203074	325.14396	702.8875827026368	8525_sirius_9092	9092
-4606	1	1	1	1	0.252655537346693	-81.15172893325472	0.9819095477386938	32.70272099091479	C32H30O15	[M + H]+	ZMFSDFSWZVXOBB	InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)34)4-8-24(37)44-13-23-26(38)28(40)29(41)32(46-23)47-31-27(39)25-19(36)11-16(33)12-22(25)45-30(31)15-5-7-18(35)21(10-15)43-2/h3-12,23,26,28-29,32-36,38,40-41H,13H2,1-2H3	null	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O	2.4000001	90657785	COCONUT:(CNP0263386);Natural Products:(UNPD17889 UNPD151077);PubChem:(90657785);SuperNatural:(SN00350642 SN00333347);PubChem class - bio and metabolites;Plantcyc:(CPD-14981);PubMed;Biocyc:(CPD-14981)	20088898	655.16681	380.528125	3086_sirius_3175	3175
-4607	1	1	1	1	0.25255376696681847	-323.74300873469275	0.9989949748743717	33.3143500655508	C42H76N2O2	[M + H]+	CQISYTXUORWJSX	InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46)	Alflow AD 61B	CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC	17.1000004	85283	NORMAN:(NS00025249);PubChem class - safety and toxic;PubChem:(85283)	67371010	641.59849	885.075	11021_sirius_11803	11803
-4608	1	1	2	2	0.2525080799423284	-81.16643454832547	0.9999999999999999	46.03975993704999	C21H22O7	[M + H]+	DZBHCHXEAGTVGF	InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3	null	COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4	3.4000001	10894475;10045680;11176633;101353301	COCONUT:(CNP0151000);Natural Products:(UNPD98831 UNPD70092);PubChem:(10894475 10045680 11176633 101353301);SuperNatural:(SN00253556 SN00368709);PubMed;KEGG Mine	8593113154	387.14459	538.5975000000001	5261_sirius_5495	5495
-4609	1	2	1	2	0.2524809910256078	-397.3655909571127	0.010552763819095479	58.980398605803245	C30H39N5O9	[M + H]+	XZLIKUKZUUNWMG	InChI=1S/C30H39N5O9/c1-17(2)15-23(29(41)34-30(42)27(18(3)4)31-20-7-9-21(10-8-20)35(43)44)33-28(40)24(32-25(37)13-14-26(38)39)16-19-5-11-22(36)12-6-19/h5-12,17-18,23-24,27,31,36H,13-16H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)(H,34,41,42)	Stlvpna	CC(C)CC(C(=O)NC(=O)C(C(C)C)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CCC(=O)O	3.70000005	195929	MeSH:(195929);PubChem:(195929);PubMed	70	614.28172	248.5725	1307_sirius_1341	1341
-4610	1	3	1	1	0.2523956364379361	-51.081690517049225	0.9999999999999999	80.22647144221662	C22H38O11	[M + H3N + H]+	GOGLDSNWBWSTJG	InChI=1S/C22H38O11/c1-11(2)5-4-6-12(3)7-8-30-21-19(28)18(27)16(25)14(33-21)10-31-22-20(29)17(26)15(24)13(9-23)32-22/h5,7,13-29H,4,6,8-10H2,1-3H3	null	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.800000012	101505270	COCONUT:(CNP0220826);Natural Products:(UNPD112713);Training Set;PubChem:(101505270);SuperNatural:(SN00350992)	3194882	496.27613	369.970234375	2996_sirius_3084	3084
-4611	1	1	1	1	0.25236473125031966	-132.18425208929534	0.9999999999999999	96.8381554719993	C15H20O3	[M + H]+	NGBMJMTUPPXOHE	InChI=1S/C15H20O3/c1-16-13-7-11-9-18-10-15(5-3-4-6-15)12(11)8-14(13)17-2/h7-8H,3-6,9-10H2,1-2H3	Oprea1_155893	COC1=C(C=C2C(=C1)COCC23CCCC3)OC	2.9000001	824675	COCONUT:(CNP0400208);PubChem:(824675);SuperNatural:(SN00044977);ZINC bio:(ZINC00343480)	3153922	249.14875	759.3440625	9494_sirius_10155	10155
-4612	1	1	1	1	0.2522573934505807	-123.95998664652004	0.9999999999999999	56.85093069608705	C17H14O2	[M + H]+	QOUNADNCAOICIY	InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3	ACMC-20lfba	CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3C	4.47008562	688823	COCONUT:(CNP0065300);PubChem:(688823);SuperNatural:(SN00000722);ZINC bio:(ZINC00057870);additional	3678210	251.10704	343.281826171875	2663_sirius_2742	2742
-4613	1	1	1	1	0.25222165096409294	-305.9336047058839	0.9999999999999999	97.08277122455567	C28H40O14	[M + H3N + H]+	ZPXRVNRKZYBYHR	InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3	null	CC1=CCC(CC1)C(C)(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O	-0.100000001	24879406;24879475	COCONUT:(CNP0102744);Natural Products:(UNPD51134 UNPD92816);PubChem:(24879406 24879475);SuperNatural:(SN00321609 SN00324334);PubMed	3178562	618.27659	421.40875	3543_sirius_3658	3658
-4614	1	2	1	1	0.25215769643294744	-359.3124314872545	0.0015075376884422112	42.80182876636113	C28H23NO7	[M + H]+	DBQPLZZVZIOYBC	InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)	null	COC1=C(C=C(C=C1)C2C(=C(C(=O)N2C3=CC=CC(=C3)C(=O)O)O)C(=O)C=CC4=CC=CC=C4)OC	4.4000001	1116565;3126821;5762061;5442715;54720157;54720158	COCONUT:(CNP0026650 CNP0341901);PubChem:(1116565 3126821 5762061 5442715 54720157 54720158);SuperNatural:(SN00094259 SN00094260);ZINC bio:(ZINC19866191 ZINC19866195)	3153922	486.15577	656.9112060546875	7563_sirius_8017	8017
-4615	1	1	3	3	0.25211462737385965	-28.96818307344346	0.9999999999999999	48.47972259730656	C20H26O6	[M - H2O + H]+	PUETUDUXMCLALY	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3	ACMC-20fagw	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	2.5	65373;586372;6336781;11552274;11646293;13391412;71752174;71752175;102217105;131699063;132472223	HMDB:(13692);SuperNatural:(SN00020915 SN00020916 SN00002700);ZINC bio:(ZINC02020114 ZINC14694365 ZINC14694366);additional;MeSH:(65373);Plantcyc:(CPD-8909 CPD-8910);PubMed;NORMAN:(NS00028683);COCONUT:(CNP0275039 CNP0283362);KNApSAcK:(604);Natural Products:(UNPD154569 UNPD24219 UNPD160285);PubChem:(65373 586372 6336781 11552274 11646293 13391412 71752174 71752175 102217105 131699063 132472223);CHEBI:(67247 65004);PubChem class - bio and metabolites;KEGG:(C18167 C20456);Training Set;PubChem class - drug;Biocyc:(CPD-8909 CPD-8910)	54454654	345.16995	323.64	2385_sirius_2455	2455
-4616	1	1	1	1	0.2521076434038996	-181.19219347828437	0.9999999999999999	137.68977203900445	C24H37NO	[M + H]+	HFRLHSQAZLWVEE	InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)	Linoleanilide	CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	7.85761404	105094;6381235;6437086;10667204;54599150	MeSH:(6437086);PubChem:(105094 6381235 6437086 10667204 54599150);PubMed;CHEBI:(53722)	102	356.29505	944.2073535728455	11913_sirius_12789	12789
-4617	1	1	1	1	0.2520756523970467	-361.31495352180303	0.9999999999999999	34.7399096997932	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24431	630.4375	7046_sirius_7454	7454
-4618	1	1	1	1	0.2520642631664553	-100.64920922753235	0.9999999999999999	68.65828543695932	C27H28O16	[M + H]+	HFBBSRMRXUQIAW	InChI=1S/C27H28O16/c28-7-14-17(31)19(33)21(35)24(42-14)16-11(30)6-13-15(18(16)32)10(29)5-12(41-13)8-1-3-9(4-2-8)40-27-23(37)20(34)22(36)25(43-27)26(38)39/h1-6,14,17,19-25,27-28,30-37H,7H2,(H,38,39)	null	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	-1.39999998	131833491	HMDB:(127116);PubChem:(131833491);PubChem class - bio and metabolites	16777226	609.14647	260.54062500000003	1449_sirius_1487	1487
-4619	1	2	1	2	0.2519860612259495	-470.88727339339846	0.05175879396984925	48.10015298334406	C21H27N7O5	[M + H]+	NVZJDPXVSWFFJJ	InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)	O-Demethylpuromycin	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)O)N)O	-0.861824811	167998;439831;4477326;21124675;25201034;25201035;49791975	COCONUT:(CNP0185555);PubChem:(167998 439831 4477326 21124675 25201034 25201035 49791975);CHEBI:(17161 58037);MeSH:(167998 439831);KEGG:(C02864);PubMed;Biocyc:(O-DEMETHYLPUROMYCIN O-D-GLUCOSYL-5-HYDROXYL-L-LYSINE-PROCOLL)	2099558	458.21392	237.4728125	1208_sirius_1239	1239
-4620	1	1	1	1	0.2519212724414543	-3.3018014404641294	0.9999999999999999	4089.23387364269	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52229	944.9825000742753	11909_sirius_12785	12785
-4621	1	1	1	1	0.251829085773698	-232.3488783045797	0.9999999999999999	72.25732531948906	C27H25NO5	[M + H]+	CZRLFMHIINUUNG	InChI=1S/C27H25NO5/c1-17(2)32-20-12-10-19(11-13-20)26(29)21(27-28-22-7-5-6-8-23(22)33-27)15-18-9-14-24(30-3)25(16-18)31-4/h5-17H,1-4H3	2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one	CC(C)OC1=CC=C(C=C1)C(=O)C(=CC2=CC(=C(C=C2)OC)OC)C3=NC4=CC=CC=C4O3	5.9000001	3399453;5815073;16397777	COCONUT:(CNP0217346);PubChem:(3399453 5815073 16397777);SuperNatural:(SN00082223);ZINC bio:(ZINC08915589)	3153922	444.18088	629.7444763183594	7038_sirius_7445	7445
-4622	1	1	1	1	0.2518035312934834	-15.826463947873398	0.9999999999999999	47.78243068151364	C19H18O7	[M + H]+	LYLDPYNWDVVPIQ	InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3	Eupatorin-5-methylether	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O	2.70000005	7020615;71316699	COCONUT:(CNP0359981);KNApSAcK:(3896);PubChem:(7020615 71316699);SuperNatural:(SN00003138);ZINC bio:(ZINC02566088);additional;MeSH:(7020615);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8660738134	359.11283	673.44095703125	7950_sirius_8451	8451
-4623	1	3	1	1	0.2517863115016199	-496.05720182947334	0.9999999999999999	59.680490340547394	C40H44N2O7	[M + H]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	665.32276	666.2275	7724_sirius_8192	8192
-4624	1	1	1	1	0.2516555153499794	-153.71684339864962	0.9999999999999999	61.33498254608365	C17H18N2O4	[M + H]+	YYTXSLFWIFLNDW	InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21)	Oprea1_464065	CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)OC)OC	1.89999998	674902	COCONUT:(CNP0010004);Training Set;PubChem:(674902)	2113538	315.13446	388.5464135742188	3200_sirius_3293	3293
-4625	1	1	1	1	0.2516362250125609	-84.81385445223451	0.9999999999999999	139.48486891251838	C20H20O5	[M + H]+	SOLJFAQVSWXZEQ	InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3	Burchellin	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	3.79999995	100199;5315555;10903924;14132422;14132423;10308799;21722980;101663187;101663188;129317304;129317328;134715086	COCONUT:(CNP0209305);KNApSAcK:(41404);Natural Products:(UNPD166055 UNPD170222 UNPD103538 UNPD50749 UNPD103343 UNPD141758);PubChem:(100199 5315555 10903924 14132422 14132423 10308799 21722980 101663187 101663188 129317304 129317328 134715086);SuperNatural:(SN00318904 SN00156276 SN00143321 SN00380587 SN00157514 SN00376904 SN00400230);CHEBI:(132650);additional;MeSH:(100199 10308799 10903924 129317304);Training Set;PubMed	3719286	341.13909	618.4404180908202	6794_sirius_7183	7183
-4626	1	1	1	1	0.2515925761186355	-294.23633042414986	0.9999999999999999	21.850772600727684	C42H76N2O2	[M + H]+	CQISYTXUORWJSX	InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46)	Alflow AD 61B	CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC	17.1000004	85283	NORMAN:(NS00025249);PubChem class - safety and toxic;PubChem:(85283)	67371010	641.59895	999.4642724609375	12732_sirius_13729	13729
-4627	1	1	1	1	0.2515735736478222	-146.43050837926978	0.9999999999999999	114.64639824405624	C36H40N2O6	[M + H]+	ZWDCRRZEPLDPMM	InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.5999999	10461146;131752844	COCONUT:(CNP0222065);HMDB:(40521);Natural Products:(UNPD101978);PubChem:(10461146 131752844);SuperNatural:(SN00225970);PubChem class - bio and metabolites;MeSH:(10461146 131752844);PubMed	19955790	597.29663	704.3928054197133	8595_sirius_9167	9167
-4628	1	1	1	1	0.25154014506166267	-139.1357663305585	0.9999999999999999	60.88317178833168	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.21548	402.42937500000005	3355_sirius_3465	3465
-4629	1	1	1	1	0.25146736249542523	-132.24007130038243	0.9999999999999999	130.33057874224454	C20H27NO3	[M + Na]+	VBHDFZGBKBFFDM	InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2	Pyrrolidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-	C1CCN(C1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3	4.5	21580214;68856635;131752412	COCONUT:(CNP0238317);HMDB:(38646);Natural Products:(UNPD142958);PubChem:(21580214 68856635 131752412);CHEBI:(70097);PubChem class - bio and metabolites;PubMed	18907242	352.18844	720.6774581308744	8912_sirius_9513	9513
-4630	1	1	2	2	0.251393856934878	-157.8194064893415	0.9999999999999999	54.56780234401582	C13H19NO4	[M - H2O + H]+	QDMOINLDXCZCEK	InChI=1S/C13H19NO4/c1-2-3-6-18-13(17)10(14)7-9-4-5-11(15)12(16)8-9/h4-5,8,10,15-16H,2-3,6-7,14H2,1H3	Levodopa butyl ester	CCCCOC(=O)C(CC1=CC(=C(C=C1)O)O)N	1.58405316	83959;6426985;23274845	MeSH:(83959);PubChem:(83959 6426985 23274845);PubMed	70	236.12869	388.55562499999996	3203_sirius_3296	3296
-4631	1	1	1	1	0.25131098847429084	-328.21561177133015	0.0	28.251707259740776	C25H37NO6	[M + H]+	FXWGCWKFKYSSLD	InChI=1S/C25H37NO6/c1-5-8-9-10-11-12-13-20-14-16-21(17-15-20)22(28)18-25(26-19(4)27,23(29)31-6-2)24(30)32-7-3/h14-17H,5-13,18H2,1-4H3,(H,26,27)	null	CCCCCCCCC1=CC=C(C=C1)C(=O)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C	5.5	9868251	PubChem:(9868251);PubChem class - safety and toxic	67108866	448.27056	765.0179296874999	9552_sirius_10216	10216
-4632	1	1	1	1	0.25129793177190407	-116.3139627986479	0.9999999999999999	90.04155077280227	C21H26O4	[M + H]+	ZANBLNRUVUOABN	InChI=1S/C21H26O4/c1-14(9-16-5-7-18(22-3)20(11-16)23-4)15(2)10-17-6-8-19-21(12-17)25-13-24-19/h5-8,11-12,14-15H,9-10,13H2,1-4H3	1,3-Benzodioxole, 5-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-	CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)OC)OC	5.5	14057531;14057532;14057534	COCONUT:(CNP0365211);Natural Products:(UNPD116861 UNPD122584);PubChem:(14057531 14057532 14057534);SuperNatural:(SN00021007 SN00021008 SN00021009 SN00021006);ZINC bio:(ZINC14760157 ZINC14760159 ZINC14760161 ZINC14760163);PubMed	3186754	343.19076	711.9769653320312	8738_sirius_9320	9320
-4633	1	1	1	1	0.2512345806843899	-18.825206047142103	0.9999999999999999	49.28111503296412	C27H30O15	[M + H]+	RTATXGUCZHCSNG	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3	Nicotifolin	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	-0.899999976	5318767;12313332;12313333;12313335;10210666;10257904;15944778;11376821;20055286;24211973;44144326;44249794;44258742;44258806;44445551;44460580;73897330;86765289;90058543;93472769;93472770;93472771;93472772;98072855;98072857;98072859;98072860;101682759;100903547;125027371;125027372;125027373;122173234;124899991;124899993;124899994;124899995;134692656;139033618;138644963;138107481	HMDB:(37574);SuperNatural:(SN00293702 SN00311939 SN00258813 SN00310317 SN00346698 SN00038632 SN00177535 SN00334609 SN00303702 SN00391203 SN00373630 SN00036282 SN00285906 SN00143561 SN00234856 SN00166968 SN00318195 SN00378389 SN00038631 SN00178120 SN00038629 SN00248446 SN00348523 SN00380529 SN00038630);ZINC bio:(ZINC04349478 ZINC38139710 ZINC38139711 ZINC38139712 ZINC38139713);additional;MeSH:(5318767);PubMed;COCONUT:(CNP0194194 CNP0222584);KNApSAcK:(5160);Natural Products:(UNPD186979 UNPD168371 UNPD31808 UNPD56061 UNPD125891 UNPD128334 UNPD142416 UNPD138039 UNPD145411 UNPD118696 UNPD120545 UNPD29339 UNPD229854 UNPD123407 UNPD18654 UNPD33698 UNPD194383 UNPD140232 UNPD150815 UNPD193662);PubChem:(5318767 12313332 12313333 12313335 10210666 10257904 15944778 11376821 20055286 24211973 44144326 44249794 44258742 44258806 44445551 44460580 73897330 86765289 90058543 93472769 93472770 93472771 93472772 98072855 98072857 98072859 98072860 101682759 100903547 125027371 125027372 125027373 122173234 124899991 124899993 124899994 124899995 134692656 139033618 138644963 138107481);CHEBI:(139410 69657);PubChem class - bio and metabolites;PubChem class - safety and toxic;Biocyc:(CPD-15072);KEGG Mine	8677533822	595.16697	316.46921875	2293_sirius_2359	2359
-4634	1	1	1	8	0.25109869251852684	-224.0884461529766	0.7236180904522612	102.87526234556537	C15H14O11	[M + H3N + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	388.08805	178.23780029296876	685_sirius_705	705
-4635	1	1	1	1	0.25108821948247784	-311.6574805907844	0.9999999999999999	2064.8944371925654	C24H32O5	[M + H3N + H]+	NCASPTQJLARIGS	InChI=1S/C24H32O5/c1-15-7-9-19-13-18(15)5-4-6-20(23(14-22(19)27)29-16(2)25)11-17-8-10-21(26)24(12-17)28-3/h8,10,12,15,18-20,22-23,26-27H,6-7,9,11,13-14H2,1-3H3	null	CC1CCC2CC1C#CCC(C(CC2O)OC(=O)C)CC3=CC(=C(C=C3)O)OC	4.72963381	""	COCONUT:(CNP0095263)	2097152	418.25959	701.9073175048828	8487_sirius_9048	9048
-4636	1	1	1	1	0.2510442386026629	-195.37994735408603	0.9999999999999999	50.55800793564153	C20H17NO6	[M + H]+	HFBBUUABESBUKH	InChI=1S/C20H17NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(22)6-12-2-3-15-19(27-10-24-15)18(12)20(21)23/h2-3,7-8H,4-6,9-10H2,1H3	null	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1=O)C5=C(C=C4)OCO5)OCO3	2.4000001	101916234	PubChem:(101916234);KNApSAcK:(27557)	18	368.11305	666.093125	7726_sirius_8194	8194
-4637	1	1	1	1	0.25102796794447246	-145.71368252385943	0.9999999999999999	116.69235068143007	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30536	876.3024218749999	10908_sirius_11682	11682
-4638	1	1	1	1	0.2510162272104791	-152.8198510284012	0.9999999999999999	115.55371584011992	C15H16O4	[M + H]+	AYXCIWVJOBQVFH	InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-8,10,13H,9H2,1-2H3	4-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one	COC1=CC(=O)OC(C1)C=CC2=CC=C(C=C2)OC	2.5	11623055;73033031;102073681;124356049	COCONUT:(CNP0205868);HMDB:(33015);Natural Products:(UNPD8961 UNPD218089);PubChem:(11623055 73033031 102073681 124356049);SuperNatural:(SN00304413);PubChem class - bio and metabolites;KEGG Mine	8609890314	261.11254	693.9047265625	8368_sirius_8921	8921
-4639	1	1	2	2	0.25097152739942674	-276.23374318051526	0.9999999999999999	56.023924792897965	C39H46N2O8	[M - H2O + H]+	LZUAWASJLVYVGM	InChI=1S/C39H46N2O8/c1-40-12-11-25-18-37(47-6)39(21-28(25)29(40)14-23-8-9-33(44-3)31(42)15-23)49-34-22-38(48-7)36(46-5)19-26(34)16-30-27-20-32(43)35(45-4)17-24(27)10-13-41(30)2/h8-9,15,17-22,29-30,42-43H,10-14,16H2,1-7H3	(+)-malekulatine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC4=CC(=C(C=C4CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)OC)OC	6.30000019	10439456;100933288	COCONUT:(CNP0184989);KNApSAcK:(27562);Natural Products:(UNPD181954);PubChem:(10439456 100933288);SuperNatural:(SN00370127);PubMed	3178578	653.32306	783.915	9794_sirius_10484	10484
-4640	1	1	1	1	0.2509485968598305	-90.06071333807036	0.9999999999999999	122.60895752578911	C22H28O6	[M + H]+	ZEWNZUWKGUGEKA	InChI=1S/C22H28O6/c1-23-15-11-13-9-7-8-10-14-12-16(24-2)20(26-4)22(28-6)18(14)17(13)21(27-5)19(15)25-3/h11-12H,7-10H2,1-6H3	Ambap61281-38-7	COC1=C(C(=C2C(=C1)CCCCC3=CC(=C(C(=C32)OC)OC)OC)OC)OC	4.80000019	19020980	PubChem:(19020980);COCONUT:(CNP0076898)	2097154	389.19619	669.8612499999999	7821_sirius_8300	8300
-4641	1	1	1	1	0.25091345251416536	-169.9093856717952	0.9999999999999999	88.78404925330034	C22H29NO3	[M + H]+	DQLOCJPJWKCPOE	InChI=1S/C22H29NO3/c1-3-4-5-6-7-8-17-26-21-15-11-19(12-16-21)23-22(24)18-9-13-20(25-2)14-10-18/h9-16H,3-8,17H2,1-2H3,(H,23,24)	4-methoxy-N-(4-octoxyphenyl)benzamide	CCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC	6.01838779	2753409	COCONUT:(CNP0044919);PubChem:(2753409);SuperNatural:(SN00136945);ZINC bio:(ZINC68568958)	3153922	356.22247	743.485	9266_sirius_9905	9905
-4642	1	7	1	1	0.2509054612519229	-360.09045918830594	0.9999999999999999	76.72528463576855	C32H41N5O5	[M + Na]+	RFMDDJZLUJYCBZ	InChI=1S/C32H41N5O5/c1-5-21-10-12-24(13-11-21)35-30(40)27(18-23-19-33-26-9-7-6-8-25(23)26)36-29(39)22-14-16-37(17-15-22)28(38)20-34-31(41)42-32(2,3)4/h6-13,19,22,27,33H,5,14-18,20H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)	Nalpha-({1-[N-(tert-butoxycarbonyl)glycyl]piperidin-4-yl}carbonyl)-N-(4-ethylphenyl)tryptophanamide	CCC1=CC=C(C=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(CC4)C(=O)CNC(=O)OC(C)(C)C	4.0	3399641;16400385	COCONUT:(CNP0408654);PubChem:(3399641 16400385);ZINC bio:(ZINC70687382)	2105346	598.29969	717.1038281250001	8864_sirius_9459	9459
-4643	1	1	1	1	0.2508941398691208	-529.8840300038862	0.9999999999999999	34.938112968943116	C30H34N2O10	[M + Na]+	QIBWZVCDTBAFLI	InChI=1S/C30H34N2O10/c1-14-7-16-8-17(40-3)9-21(41-30-28(38)27(37)25(35)22(13-33)42-30)24(16)26(36)23(14)20(34)12-32-11-19-15(10-31-2)5-4-6-18(19)29(32)39/h4-9,22,25,27-28,30-31,33,35-38H,10-13H2,1-3H3/p+1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)CN3CC4=C(C=CC=C4C3=O)C[NH2+]C)O)OC5C(C(C(C(O5)CO)O)O)O)OC	0.0	""	COCONUT:(CNP0046629 CNP0098009);SuperNatural:(SN00173183)	3145728	605.21183	501.265	4566_sirius_4746	4746
-4644	1	2	1	2	0.2508564510427263	-116.23201773352889	0.7733668341708545	115.2813348323917	C11H7NO4	[M + H]+	LKUOJDGRNKVVFF	InChI=1S/C11H7NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-6H,(H,15,16)	4-Maleimidobenzoicacid	C1=CC(=CC=C1C(=O)O)N2C(=O)C=CC2=O	0.795221865	86925;5233312	NORMAN:(NS00025587);COCONUT:(CNP0049379);PubChem:(86925 5233312);SuperNatural:(SN00117148);ZINC bio:(ZINC00085839);PubChem class - safety and toxic;PubMed	70524994	218.04536	262.833125	1465_sirius_1503	1503
-4645	1	1	1	1	0.25084679017904893	-120.27697339585865	0.9999999999999999	64.84732523113135	C18H17NO5	[M + H]+	LEEDEKWKJVUWGA	InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)	L-Tyrosine, N-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O)O	2.32417893	15825666;24891365;51136557;54028893;133556556;132497942	COCONUT:(CNP0037355 CNP0181780);HMDB:(39502);Natural Products:(UNPD12020 UNPD211812);PubChem:(15825666 24891365 51136557 54028893 133556556 132497942);SuperNatural:(SN00039352 SN00225423 SN00037150);ZINC bio:(ZINC14824976 ZINC49601481);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	328.11843	762.9825	9529_sirius_10192	10192
-4646	1	1	1	1	0.25080989202212073	-104.24674321390984	0.9999999999999999	103.84727610893673	C17H26O8	[M + H]+	BSWBTPUYHGQAFD	InChI=1S/C17H26O8/c18-5-3-1-2-4-10-6-11(20)8-12(7-10)24-17-16(23)15(22)14(21)13(9-19)25-17/h6-8,13-23H,1-5,9H2	null	C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CCCCCO	0.555707276	44227747	COCONUT:(CNP0302192);KNApSAcK:(33892);Natural Products:(UNPD58391);PubChem:(44227747);SuperNatural:(SN00311611)	3178514	359.17037	269.4296875	1580_sirius_1621	1621
-4647	1	1	1	1	0.2508052928115305	-21.997876514464085	0.9954773869346734	68.48565569165503	C26H36O11	[M + H3N + H]+	PCWPSOCJBMEHGK	InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)O	1.21377933	14704360;21605933;45359589	COCONUT:(CNP0291832);KNApSAcK:(31447);Natural Products:(UNPD46376 UNPD8130 UNPD161212);PubChem:(14704360 21605933 45359589);SuperNatural:(SN00163561 SN00039890 SN00268948 SN00295339);CHEBI:(139407);ZINC bio:(ZINC67903383)	3186738	542.26047	318.29597656249996	2311_sirius_2378	2378
-4648	1	1	3	3	0.25078117515786297	-35.702023490950005	0.9999999999999999	84.13787408718746	C22H28O6	[M + H3N + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	406.22327	570.8075	5810_sirius_6103	6103
-4649	1	1	1	1	0.25076013663044316	-348.6357745045244	0.9999999999999999	35.1800837381582	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32491	951.119375	12024_sirius_12916	12916
-4650	1	1	1	2	0.25072035529134606	-219.580617657493	0.9070351758793971	38.30374768940403	C20H25NO6	[M + H]+	AKJIFZLYILOOGR	InChI=1S/C20H25NO6/c1-23-15-7-6-13(10-16(15)24-2)8-9-21-20(22)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)	N1-(3,4-dimethoxyphenethyl)-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	3.0	1755804	COCONUT:(CNP0360863);PubChem:(1755804);SuperNatural:(SN00054404);ZINC bio:(ZINC02099828)	3153922	376.17617	643.397265625	7352_sirius_7798	7798
-4651	1	1	2	2	0.2506963186799443	-59.0944718336285	0.9999999999999999	187.4795032856605	C11H14O4	[M + H]+	VSDWHZGJGWMIRN	InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3	phlorisovalerophenone	CC(C)CC(=O)C1=C(C=C(C=C1O)O)O	2.4000001	441269	HMDB:(33798);SuperNatural:(SN00036728);ZINC bio:(ZINC13545758);additional;Plantcyc:(3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN);PubMed;COCONUT:(CNP0210081);Natural Products:(UNPD81893);PubChem:(441269);CHEBI:(15951);PubChem class - bio and metabolites;KEGG:(C07350);Training Set;Biocyc:(3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN)	20638058	211.09679	374.21648437500005	3040_sirius_3128	3128
-4652	1	1	1	1	0.25068857069291495	-190.06627286974816	0.9939698492462312	7.220260930545018	C15H15NO3	[M + H]+	MSNTXSKOUDIFMS	InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17)	null	CC1(C=CC2=C(O1)C3=C(C=C(C=C3)OC)NC2=O)C	2.0	101995295	COCONUT:(CNP0146732);Natural Products:(UNPD184830);PubChem:(101995295)	2129922	258.11261	567.86375	5768_sirius_6058	6058
-4653	1	1	1	1	0.2506744917162416	-229.54795203262427	0.9999999999999999	134.23637045089117	C22H35NO2	[M + H]+	NRRVZLFVFLROGI	InChI=1S/C22H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23-22(25)18-19(2)24/h14-17H,3-13,18H2,1-2H3,(H,23,25)	N-(4-dodecylphenyl)-3-oxobutanamide	CCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)CC(=O)C	7.69999981	3019619	NORMAN:(NS00038392);PubChem class - safety and toxic;PubChem:(3019619)	67371010	346.27417	617.637403588295	6740_sirius_7121	7121
-4654	1	1	1	1	0.2506470493631351	-318.4034088642178	0.9999999999999999	64.16434298773937	C30H33NO8	[M + H]+	CTIIMTXWHVNAII	InChI=1S/C30H33NO8/c1-31-9-8-18-26-20(31)10-16-11-25(39-21-14-24(35-4)22(33-2)12-17(21)15-32)23(34-3)13-19(16)27(26)29(37-6)30(38-7)28(18)36-5/h11-15,20H,8-10H2,1-7H3	Thaliadine	CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C=O)OC)OC	4.30000019	5321903;51352162	COCONUT:(CNP0127719 CNP0264450);Natural Products:(UNPD116509);PubChem:(5321903 51352162);SuperNatural:(SN00168901 SN00396994)	3178498	536.22872	473.60875	4194_sirius_4343	4343
-4655	1	1	1	1	0.2505748830824453	-263.1945036230891	0.9999999999999999	79.18388261604746	C27H39NO8	[M + H]+	DKAJJLPTJBSTIK	InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)	4-[(E,2R,5S)-2-hydroxy-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione	CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O	1.70000005	11540678;10118106;101765558	COCONUT:(CNP0169871);Natural Products:(UNPD101021 UNPD12258);PubChem:(11540678 10118106 101765558);SuperNatural:(SN00341412 SN00306071);KEGG Mine	8593113090	506.27577	673.7034765625	7960_sirius_8462	8462
-4656	1	1	1	1	0.2505631132538776	-245.58406275096428	0.9999999999999999	79.73514121688063	C13H13NO5	[M + H]+	VHSFUGXCSGOKJX	InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)	Oprea1_716515	C1CC(=O)N(C1C(=O)O)C(=O)OCC2=CC=CC=C2	1.10000002	98960;637648;688429;6921739;6921740	NORMAN:(NS00059179);MeSH:(98960 637648);PubChem:(98960 637648 688429 6921739 6921740);PubMed	262214	264.08692	268.36117187499997	1560_sirius_1600	1600
-4657	1	1	1	1	0.2504381392574765	-370.13687966815513	0.9999999999999999	48.89640921381282	C30H36N2O9	[M + H]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	569.24997	492.2	4427_sirius_4592	4592
-4658	1	1	3	3	0.2504087866344144	-173.38671743985603	0.9999999999999999	157.29919069655875	C27H22O6	[M + H]+	TWWZIQPFPUBQKO	InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3	[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] 3-phenylprop-2-enoate	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC	5.30000019	1522945;1522946	COCONUT:(CNP0210318);PubChem:(1522945 1522946);SuperNatural:(SN00050349);ZINC bio:(ZINC01448052)	3153922	443.14944	704.0825	8554_sirius_9124	9124
-4659	1	1	2	2	0.25038689909330825	-126.1596849481982	0.9999999999999999	61.61493120157363	C14H15NO2	[M + H]+	WEGNTRBTUOVZHJ	InChI=1S/C14H15NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	1-(1-Oxo-3-phenyl-2-propenyl)-4-piperidinone	C1CN(CCC1=O)C(=O)C=CC2=CC=CC=C2	1.74438751	53440342;58017333	COCONUT:(CNP0279395);PubChem:(53440342 58017333);PubMed	2097218	230.11795	438.04171875	3701_sirius_3820	3820
-4660	1	1	1	1	0.25033863917705695	-128.48622121431845	0.9954773869346734	29.151966584346717	C27H30O15	[M + Na]+	YKBIHKIVJICDCU	InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-9-17-21(33)23(35)25(37)27(42-17)40-12-5-14(30)18-15(6-12)38-8-13(19(18)31)10-1-3-11(29)4-2-10/h1-6,8,16-17,20-30,32-37H,7,9H2	null	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-1.29999995	25227264;46842841;90657741	Plantcyc:(CPD-14848);PubChem:(25227264 46842841 90657741);PubMed;Biocyc:(CPD-14848);PubChem class - bio and metabolites	16910402	617.14831	252.9484375	1354_sirius_1388	1388
-4661	1	1	1	1	0.25031826233305077	-112.54397915360994	0.9999999999999999	27.062577449587373	C16H18O10	[M + H3N + H]+	QJPVKEBTJJKZFP	InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)	null	COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.100000001	54231535;102331585;131834340	COCONUT:(CNP0021839);HMDB:(41734 127954 133308);PubChem:(54231535 102331585 131834340);PubChem class - bio and metabolites;PubMed;KEGG Mine	8608809034	388.12431	247.33687500000002	1288_sirius_1322	1322
-4662	1	1	1	1	0.2502925619712738	-307.87833578895203	0.9999999999999999	28.313166086944918	C20H25NO9	[M + Na]+	RTIVQWVVADQPHA	InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)	Oprea1_031329	CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C	0.899999976	630198;6550338;6618206;11080364;22296280;24130496;40634137;40634138;46783422;51425678;51425679;71751543;98175701;124523745;124523919;124555394;124555443;126969049	COCONUT:(CNP0313449);PubChem:(630198 6550338 6618206 11080364 22296280 24130496 40634137 40634138 46783422 51425678 51425679 71751543 98175701 124523745 124523919 124555394 124555443 126969049);SuperNatural:(SN00081241);PubMed;ZINC bio:(ZINC08833999)	3153986	446.14284	367.045	2969_sirius_3057	3057
-4663	1	1	1	1	0.2502608688404092	-40.41502042002975	0.9999999999999999	87.34419079882527	C18H21NO3	[M + H]+	BOKVLBSSPUTWLV	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3	Spectrum_000537	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC	3.0	440584;440595;2752274;6971065;6971067;10859591	HMDB:(60319);SuperNatural:(SN00118979 SN00118980);ZINC bio:(ZINC00895617 ZINC00895668);additional;Plantcyc:(CPDIO2-8 R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE);PubMed;COCONUT:(CNP0076471 CNP0181011);KNApSAcK:(25268);Natural Products:(UNPD48953 UNPD85021);PubChem:(440584 440595 2752274 6971065 6971067 10859591);CHEBI:(57755 17041 16387 57993);PubChem class - bio and metabolites;KEGG:(C05176 C05243);Training Set;Biocyc:(R-N-METHYLCOCLAURINE S-N-METHYLCOCLAURINE)	20638074	300.15994	242.8559375	1241_sirius_1273	1273
-4664	1	1	1	1	0.2502412189290425	-121.03916875495626	0.9999999999999999	100.67947743437793	C17H22O9	[M + H3N + H]+	SKZYZICLYDNXFI	InChI=1S/C17H22O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3	null	COC1=C(C=CC(=C1)C=CC(=O)OC)OC2C(C(C(C(O2)CO)O)O)O	0.00550253224	101842686	COCONUT:(CNP0119780);Natural Products:(UNPD47489 UNPD224228);PubChem:(101842686);SuperNatural:(SN00304003)	3178498	388.16107	351.3068862842474	2767_sirius_2847	2847
-4665	1	1	1	1	0.2501440398047246	-90.87354515430042	0.9999999999999999	96.84991492702622	C16H22O9	[M + H]+	YTILFWGKUNLJMX	InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3	null	CC(=O)C1=C(C=C(C=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O	-0.567436695	""	COCONUT:(CNP0262356);Natural Products:(UNPD157201);SuperNatural:(SN00321953)	3178496	359.13419	254.2425	1384_sirius_1418	1418
-4666	1	1	1	1	0.25008641844627627	-192.64865357213137	0.9999999999999999	45.906650040784335	C14H15NO4	[M + H]+	PRSFEPRXXOXYKF	InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3	ethyl 2-cyano-3-(3,4-dimethoxyphenyl)acrylate	CCOC(=O)C(=CC1=CC(=C(C=C1)OC)OC)C#N	2.2680161	1551281;720893;223017	COCONUT:(CNP0009852);PubChem class - safety and toxic;Training Set;PubChem:(1551281 720893 223017);PubMed	69222466	262.10752	425.505	3576_sirius_3691	3691
-4667	1	1	1	1	0.2500562660916492	-116.88096770626285	0.9999999999999999	111.27670410490337	C16H14N2O4	[M + H]+	VVZNWYXIOADGSW	InChI=1S/C16H14N2O4/c1-10-16(18(20)21)14-8-5-12(19)9-15(14)17(10)11-3-6-13(22-2)7-4-11/h3-9,19H,1-2H3	Ambcb5280205	CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=C(C=C2)O)[N+](=O)[O-]	3.5	791637	PubChem class - safety and toxic;Training Set;PubChem:(791637);PubMed;additional	67649602	299.10329	179.140654296875	708_sirius_728	728
-4668	1	1	2	2	0.2500253148207408	-54.516588241257786	0.9999999999999999	188.4704168830552	C13H24O4	[M - H2O + H]+	MIVWVMMAZAALNA	InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3	2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-hydroxyoctyl)-	CCCCCCCC(C1C(COC1=O)CO)O	2.79999995	14239898;95224164	COCONUT:(CNP0169634);Natural Products:(UNPD124374);PubChem:(14239898 95224164);SuperNatural:(SN00040124 SN00040123 SN00040122 SN00040121);ZINC bio:(ZINC67910593 ZINC67910595 ZINC67910598 ZINC67910600);MeSH:(14239898);PubMed;Biocyc:(CPD-19945)	3188806	227.16459	726.6259231655929	9022_sirius_9637	9637
-4669	1	1	1	1	0.2500086057543619	-315.97285002166245	0.9979899497487437	47.91965941127074	C27H41NO8	[M + H]+	HJCZOTBHYAPUHT	InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)	Dorrigocin A	CC(C=C(C)C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(C=CCCC=CC(=O)O)OC)O	1.70000005	9849125;40469187;44543739;44543743;49828048;49828049;51668710;51668712;51668714;98642745;124871336;124871337;124871338	COCONUT:(CNP0060942 CNP0198225);Natural Products:(UNPD21045 UNPD129330 UNPD36774);PubChem:(9849125 40469187 44543739 44543743 49828048 49828049 51668710 51668712 51668714 98642745 124871336 124871337 124871338);SuperNatural:(SN00036769 SN00036768 SN00036770 SN00030614 SN00030613 SN00397223 SN00247815 SN00030612 SN00271197 SN00006115);ZINC bio:(ZINC03946015 ZINC13907694 ZINC13907695 ZINC13907696 ZINC33991186 ZINC33991187 ZINC33991188);MeSH:(44543743);Training Set;PubMed	3203142	508.29056	641.27	7302_sirius_7742	7742
-4670	1	1	2	2	0.25000747281618463	-46.22754041564145	0.9999999999999999	182.07264830944328	C25H40O12	[M + H]+	WFPIBPNFVGJKFH	InChI=1S/C25H40O12/c1-11-7-13(28)8-25(3,4)14(11)6-5-12(2)34-24-22(20(32)18(30)16(10-27)36-24)37-23-21(33)19(31)17(29)15(9-26)35-23/h5-7,12,14-24,26-27,29-33H,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)(C)C	-1.13218796	""	COCONUT:(CNP0129287);Natural Products:(UNPD228879 UNPD209908)	2129920	533.26006	334.2451859283447	2546_sirius_2623	2623
-4671	1	1	1	2	0.25000552838041246	-388.4238885814633	0.9864321608040202	29.713344912637563	C24H29NO12	[M + H]+	DXFHNEGQVDLRDO	InChI=1S/C24H29NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-9,11,14-15,17-20,23-24,26-30H,1,5-6,10H2,(H-,31,32,33,34)/p+1	Lonijaposide C	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=CC(=C[N+](=C3)CCO)C(=O)O	-1.20000005	24879106;24879107	COCONUT:(CNP0077268 CNP0081486 CNP0181103);Natural Products:(UNPD82212);PubChem:(24879106 24879107);SuperNatural:(SN00161099 SN00319316);MeSH:(24879106 24879107);PubMed	3178566	524.17744	384.64125	3148_sirius_3240	3240
-4672	1	1	1	1	0.2499332892310239	-61.441090084316464	0.9999999999999999	62.5038355983755	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04993	459.1140625	4014_sirius_4151	4151
-4673	1	1	1	1	0.24977935938048637	-409.8138826762003	0.9999999999999999	90.68682801450964	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31654	945.36703125	11922_sirius_12798	12798
-4674	1	1	1	1	0.24961760018503032	-165.68903701940425	0.9999999999999999	189.74594302190474	C29H38O2	[M + H]+	TZRGXVRDLYKUHZ	InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20,28,30H,21H2,1-7H3	null	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)O)C)C)(C)C	7.0285964	""	COCONUT:(CNP0173779);Natural Products:(UNPD138247);SuperNatural:(SN00322662)	3178496	419.29506	983.1815624999999	12522_sirius_13485	13485
-4675	1	1	3	3	0.2495948637829875	-183.4855590523155	0.9999999999999999	35.288431996242664	C18H23NO4	[M + H]+	ZAHBSOCTGNBCSC	InChI=1S/C18H23NO4/c1-20-15-7-5-13(9-17(15)22-3)11-19-12-14-6-8-16(21-2)18(10-14)23-4/h5-10,19H,11-12H2,1-4H3	Oprea1_799628	COC1=C(C=C(C=C1)CNCC2=CC(=C(C=C2)OC)OC)OC	2.70000005	714966;4118288	COCONUT:(CNP0039628 CNP0351432);PubChem:(714966 4118288);SuperNatural:(SN00043288);ZINC bio:(ZINC00110894)	3153922	318.17057	400.78	3345_sirius_3454	3454
-4676	1	1	1	1	0.24956991390478814	-260.41977805120115	0.9999999999999999	96.13434479693069	C27H25NO5	[M + H]+	CZRLFMHIINUUNG	InChI=1S/C27H25NO5/c1-17(2)32-20-12-10-19(11-13-20)26(29)21(27-28-22-7-5-6-8-23(22)33-27)15-18-9-14-24(30-3)25(16-18)31-4/h5-17H,1-4H3	2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one	CC(C)OC1=CC=C(C=C1)C(=O)C(=CC2=CC(=C(C=C2)OC)OC)C3=NC4=CC=CC=C4O3	5.9000001	3399453;5815073;16397777	COCONUT:(CNP0217346);PubChem:(3399453 5815073 16397777);SuperNatural:(SN00082223);ZINC bio:(ZINC08915589)	3153922	444.18088	622.2096035766601	6852_sirius_7244	7244
-4677	1	2	1	2	0.24955399932591046	-190.24705305077654	0.22361809045226136	8.991565948090557	C18H19NO4	[M + Na]+	JUSUAHINOCKFQX	InChI=1S/C18H19NO4/c1-3-4-11-22-16-9-10-17(19-12-16)18(21)23-15-7-5-14(6-8-15)13(2)20/h5-10,12H,3-4,11H2,1-2H3	5-Butoxypicolinic acid p-acetylphenyl ester	CCCCOC1=CN=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)C	3.5	3058039	PubChem:(3058039);PubChem class - safety and toxic	67108866	336.12135	383.28999999999996	3130_sirius_3222	3222
-4678	1	1	1	1	0.2495094442424074	-3.3269210291841653	0.9999999999999999	4077.7250925821695	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52331	961.4339062500001	12232_sirius_13147	13147
-4679	1	1	1	1	0.24940237440316995	-303.00828084319727	0.9999999999999999	41.63789269574069	C28H41NO4	[M + H]+	PANCOFAQARSQHI	InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3	(1-cyclohexyl-3-phenylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCC2=CC=CC=C2)C3CCCCC3	6.9000001	445645;3350250;44338250;44338251;57234199	PubChem:(445645 3350250 44338250 44338251 57234199);PubChem class - bio and metabolites	16777218	456.31139	924.32875	11606_sirius_12453	12453
-4680	1	1	1	1	0.24937535745945982	-228.50402391838773	0.9989949748743717	31.032546102533082	C17H23NO7	[M + H]+	FSVYRWLHJGHUJZ	InChI=1S/C17H23NO7/c1-4-21-13-10-12(16(19)18-8-7-9-24-18)11-14(22-5-2)15(13)25-17(20)23-6-3/h10-11H,4-9H2,1-3H3	Ethyl 2,6-diethoxy-4-(2-isoxazolidinylcarbonyl)phenyl carbonate	CCOC1=CC(=CC(=C1OC(=O)OCC)OCC)C(=O)N2CCCO2	2.79999995	3039679	PubChem:(3039679);PubChem class - safety and toxic	67108866	354.1554	325.896875	2435_sirius_2507	2507
-4681	1	2	1	2	0.24933421444806672	-179.582424730699	0.05678391959798995	57.44527764468664	C15H27N5O5	[M + H]+	LTLYEAJONXGNFG	InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)	Lopac-E-3132	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	-0.899999976	123985;439487;4641099;7098620;9906750;15571349;11957542;21027929;44120076;58648629;58669339;92851336;117863630;124352002;134693142	COCONUT:(CNP0341199);PubChem:(123985 439487 4641099 7098620 9906750 15571349 11957542 21027929 44120076 58648629 58669339 92851336 117863630 124352002 134693142);CHEBI:(30270);ZINC bio:(ZINC04095645 ZINC04475165 ZINC13493525 ZINC28244802);additional;MeSH:(123985 439487 4641099 11957542 134693142);KEGG:(C01341);PubChem class - safety and toxic;Training Set;PubMed	69755238	358.20758	94.74181319594382	549_sirius_560	560
-4682	1	1	1	1	0.24931732280462546	-159.80066095457775	0.9999999999999999	65.46131571263385	C15H19NO4	[M + H]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	278.13914	349.2160048675537	2746_sirius_2826	2826
-4683	1	2	1	2	0.2492456658118304	-195.87679910082446	0.02261306532663317	47.59498849120743	C33H34N4O3	[M + H]+	FDKRLXBXYZKWRZ	InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)	null	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C	2.5999999	161456;3819540;135778447;135926599;135985123;136862828;136405752;138109884	COCONUT:(CNP0075414 CNP0093542);Natural Products:(UNPD172170);PubChem:(161456 3819540 135778447 135926599 135985123 136862828 136405752 138109884);CHEBI:(48398 58742);PubChem class - bio and metabolites;MeSH:(161456 3819540 135778447 135985123 138109884);KEGG:(C18064);Plantcyc:(CPD-10296);PubMed	19038566	535.27063	981.0150000000001	12485_sirius_13435	13435
-4684	1	1	1	1	0.24923216650918156	-271.3102902719609	0.9999999999999999	29.809448644249645	C24H24N2O6	[M + H]+	CJGBLKVAFDTJSL	InChI=1S/C24H24N2O6/c1-16-10-24(28)32-21-12-18(3-4-19(16)21)29-14-23(27)26-8-6-25(7-9-26)13-17-2-5-20-22(11-17)31-15-30-20/h2-5,10-12H,6-9,13-15H2,1H3	7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5	2.4000001	17584674	COCONUT:(CNP0351867);PubChem:(17584674);PubMed	2097218	437.17179	421.1653125	3539_sirius_3654	3654
-4685	1	1	3	3	0.24923067856053766	-15.713906729978474	0.9999999999999999	75.02650882581726	C16H32O2	[M - H4O2 + H]+	IPCSVZSSVZVIGE	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Cetylate	CCCCCCCCCCCCCCCC(=O)O	6.15541124	985;504166;134554;164729;450627;450628;450634;450635;450636;450637;10778486;12049258;9838881;9881577;10858230;12358531;12358526;12358527;12358530;12358535;12358538;12358542;12358543;10967602;11065086;11288470;11379987;16105970;16105992;16212358;16213305;16213444;16213579;16217538;25240031;25240194;25240456;25240480;25240600;25241142;71308814;71308850;71309044;71309163;71309333;71309479;71309787;71479987;88243506;88461477;90779191;90472217;90475915;90475916;90476706;90477412;101029267;101029268;101029269;101927485;102601031;102602327;117064388;119080625;124202735;129633600;129775731;131701154;131869323;131869416;135369651	HMDB:(220);PubChem class - food;SuperNatural:(SN00013898 SN00357878);Maconda:(CON00055);ZINC bio:(ZINC06072466);additional;HSDB:(57-10-3);MeSH:(985);Plantcyc:(ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT PALMITATE);PubMed;NORMAN:(NS00008548);COCONUT:(CNP0086428 CNP0420987);KNApSAcK:(1233);Natural Products:(UNPD142046 UNPD159485);PubChem:(985 504166 134554 164729 450627 450628 450634 450635 450636 450637 10778486 12049258 9838881 9881577 10858230 12358531 12358526 12358527 12358530 12358535 12358538 12358542 12358543 10967602 11065086 11288470 11379987 16105970 16105992 16212358 16213305 16213444 16213579 16217538 25240031 25240194 25240456 25240480 25240600 25241142 71308814 71308850 71309044 71309163 71309333 71309479 71309787 71479987 88243506 88461477 90779191 90472217 90475915 90475916 90476706 90477412 101029267 101029268 101029269 101927485 102601031 102602327 117064388 119080625 124202735 129633600 129775731 131701154 131869323 131869416 135369651);CHEBI:(7896 15756);PubChem class - bio and metabolites;KEGG:(C00249);PubChem class - safety and toxic;YMDB:(69);PubChem class - drug;Biocyc:(PALMITATE SMA-0000611)	255831934	221.22665	623.095	6872_sirius_7265	7265
-4686	1	2	1	2	0.24919952478975788	-291.2536424113688	0.9572864321608039	168.92909439689254	C45H74O11	[M - H2O + H]+	FRMJXPCHGMQHNY	InChI=1S/C45H74O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-43(50)42(49)44(56-51)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3	null	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)OO)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC	10.1354923	""	COCONUT:(CNP0410857)	2097152	773.52046	984.1636083105811	12549_sirius_13516	13516
-4687	1	1	1	1	0.2491343408220938	-135.3276304991215	0.9999999999999999	88.74514297250303	C23H39NO2	[M + H]+	SQKRUBZPTNJQEM	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	5.80000019	1293;5283423;5353256;6321351;6438332;6610214;10970490;10970540;11760238;11760262;18346297;92966497;124605088;124937626;124397332;129849555	NORMAN:(NS00016760);COCONUT:(CNP0347179);PubChem:(1293 5283423 5353256 6321351 6438332 6610214 10970490 10970540 11760238 11760262 18346297 92966497 124605088 124937626 124397332 129849555);CHEBI:(113537);additional;PubChem class - bio and metabolites;MeSH:(1293 6321351 6438332 6610214 18346297);Training Set;PubMed	19677286	362.30584	853.43375	10596_sirius_11351	11351
-4688	1	2	1	2	0.24907099309648872	-224.3002139974882	0.9688442211055278	25.89988388891536	C30H48N2O3	[M + H]+	AWUQVZWPKFFNNP	InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3	null	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O	6.83934641	""	COCONUT:(CNP0311420);Natural Products:(UNPD695);SuperNatural:(SN00300780)	3178496	485.37417	918.865	11513_sirius_12348	12348
-4689	1	1	1	1	0.24892889208956423	-519.1710355244944	0.9999999999999999	111.80734734581436	C26H40N2O3	[M + H]+	SMZKBAODSMESBE	InChI=1S/C26H40N2O3/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)28-20-22-11-9-10-19-27-22/h9-11,15,17,19,21,23-24,29H,2-8,12-14,16,18,20H2,1H3,(H,28,31)	7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-(pyridin-2-ylmethyl)heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCC2=CC=CC=N2)O	4.4000001	3553799;11870689;71964322	COCONUT:(CNP0210801);PubChem:(3553799 11870689 71964322);SuperNatural:(SN00065390);ZINC bio:(ZINC03999406)	3153922	429.31202	861.7865625	10725_sirius_11492	11492
-4690	1	1	1	1	0.2488950072394531	-206.3801567488324	0.9999999999999999	67.34693808816533	C16H21NO4	[M + H]+	NJRONXOELMBCSE	InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3	Ethyl-N-CBZ-piperidine-3-carboxylate	CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2	2.29999995	17999271;16091193;40634406	PubChem:(17999271 16091193 40634406);PubChem class - safety and toxic	67108866	292.1549	329.02375	2472_sirius_2545	2545
-4691	1	1	2	2	0.24888372157582875	-103.26197768807586	0.9999999999999999	78.2249074611846	C15H22O5	[M - H2O + H]+	TUWUTXXFNYPXGV	InChI=1S/C15H22O5/c1-8-9(2)15(19-5)20-14(8)10-6-11(17-3)13(16)12(7-10)18-4/h6-9,14-16H,1-5H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)OC)C	2.5999999	25208701	PubChem:(25208701);COCONUT:(CNP0146389)	2097154	265.14374	510.9269256591797	4671_sirius_4860	4860
-4692	1	1	1	1	0.2488712119529065	-133.64587204050773	0.9999999999999999	57.839656034821616	C19H30O9	[M + H]+	HFYDDOQMBZTGBR	InChI=1S/C19H30O9/c1-9(27-18-16(24)15(23)14(22)13(8-20)28-18)4-5-12-11(17(25)26)6-10(21)7-19(12,2)3/h6,9,12-16,18,20,22-24H,4-5,7-8H2,1-3H3,(H,25,26)	null	CC(CCC1C(=CC(=O)CC1(C)C)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.400000006	57509445;95790226;95790227;98051803;98051804;102383043	COCONUT:(CNP0027347 CNP0328146);Natural Products:(UNPD132784 UNPD12218);PubChem:(57509445 95790226 95790227 98051803 98051804 102383043);SuperNatural:(SN00041884 SN00041883 SN00365605 SN00338110);ZINC bio:(ZINC72320326 ZINC72320327);additional;Training Set	3727362	403.19701	313.83	2259_sirius_2318	2318
-4693	1	1	1	1	0.24878620132252546	-71.68710171301815	0.885427135678392	41.77541837575538	C22H26O6	[M + Na]+	KGNOEHBPKUADMW	InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3	1,1''-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)	COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC	4.69999981	129921;6439147	MeSH:(6439147);PubChem:(129921 6439147);PubMed	70	409.1627	544.7367257308961	5368_sirius_5609	5609
-4694	1	1	1	1	0.24877069780098446	-105.8412109857016	0.9999999999999999	146.34009259982003	C21H22O5	[M + H]+	BUWQOPHMYRXMLL	InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3	Ambcb5215686	COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	4.0	2272969;2272970;1381237;463904	NORMAN:(NS00009670);COCONUT:(CNP0192909);Natural Products:(UNPD189976);PubChem:(2272969 2272970 1381237 463904);SuperNatural:(SN00371542);PubMed	3440706	355.15411	635.04625	7140_sirius_7560	7560
-4695	1	3	1	2	0.24870200474923662	-391.19563828456415	0.9879396984924623	37.563634811000426	C34H38O10	[M + Na]+	YTLKRUANCXKUKM	InChI=1S/C34H38O10/c1-21(35)40-26-20-32(5,39)33-19-25(31(3,4)44-33)18-27(41-28(37)17-16-23-12-8-6-9-13-23)34(33,43-22(2)36)29(26)42-30(38)24-14-10-7-11-15-24/h6-17,25-27,29,39H,18-20H2,1-5H3	null	CC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)(C)O	4.07807541	""	COCONUT:(CNP0279567)	2097152	629.23738	861.0816974655165	10705_sirius_11471	11471
-4696	1	1	1	1	0.2485972217044696	-331.2180158021165	0.9999999999999999	70.58306042643228	C23H35NO3	[M + H]+	FBNHXAROFBKTAC	InChI=1S/C23H35NO3/c1-24-17-9-5-3-2-4-6-10-20(25)15-13-19-14-16-22(26)23(18-19)27-21-11-7-8-12-21/h6,10,14,16,18,21,24,26H,2-5,7-9,11-13,15,17H2,1H3/p+1	null	C[NH2+]CCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC2CCCC2	0.0	""	COCONUT:(CNP0022994 CNP0313365);SuperNatural:(SN00176802)	3145728	374.26955	725.0507031249999	9002_sirius_9615	9615
-4697	1	1	1	1	0.24857938722144438	-272.71102667217275	0.9839195979899499	43.2916116181211	C25H31N5O8	[M + H]+	KBVXTGMSVOGSFI	InChI=1S/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)	null	C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N	-1.021487	9984441;134824657	COCONUT:(CNP0130406);Natural Products:(UNPD61715);PubChem:(9984441 134824657);SuperNatural:(SN00395096);PubMed	3178562	530.22362	73.98	407_sirius_415	415
-4698	1	1	1	1	0.24847785918681706	-185.2490055298758	0.9999999999999999	42.321594444174806	C15H15NO4	[M + H]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	274.10777	468.36749999999995	4124_sirius_4266	4266
-4699	1	1	1	1	0.24845015939353035	-118.64437861589829	0.9999999999999999	94.32665225548595	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24918	306.37618652343747	2170_sirius_2227	2227
-4700	1	2	1	2	0.24841686645083735	-383.11090453146215	0.02763819095477387	38.54874723882636	C32H32N6O4	[M + H]+	JEMUKHUDECTHAQ	InChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-10-9-20(15-22(18)23)38-17-19(21-5-1-2-6-26(21)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)	null	C1CC2C(=O)NC(C(=O)N2C1)CC3=CNC4=C3C=C(C=C4)N5C=C(C6=CC=CC=C65)CC7C(=O)N8CCCC8C(=O)N7	2.70000005	139586758	COCONUT:(CNP0198814);Natural Products:(UNPD229055);PubChem:(139586758)	2129922	565.2557	555.4884374999999	5579_sirius_5851	5851
-4701	1	1	1	1	0.24840792109722865	-266.15378500658403	0.9999999999999999	39.855089958646104	C26H33NO3	[M + H]+	KLLUXTMIHCIHJO	InChI=1S/C26H33NO3/c1-29-23-14-13-21(19-24(23)30-2)25-22-12-6-7-15-26(22,28)16-18-27(25)17-8-11-20-9-4-3-5-10-20/h3-5,8-11,13-14,19,22,25,28H,6-7,12,15-18H2,1-2H3	1-(3,4-dimethoxyphenyl)-2-(3-phenylprop-2-en-1-yl)octahydroisoquinolin-4a(2H)-ol	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2CC=CC4=CC=CC=C4)O)OC	4.80000019	1755031;1755032;3794325;5924726;7086873;7086874;6568987;124317162;124385444;127254132	COCONUT:(CNP0317299 CNP0338029);PubChem:(1755031 1755032 3794325 5924726 7086873 7086874 6568987 124317162 124385444 127254132);SuperNatural:(SN00070951);ZINC bio:(ZINC04061934)	3153922	408.25377	887.4175	11051_sirius_11835	11835
-4702	1	1	1	1	0.24831698680950065	-67.83524534839827	0.9999999999999999	86.83666143097594	C19H21NO4	[M + H]+	OXJDJEIHLRUBQS	InChI=1S/C19H21NO4/c1-20-9-14-11-6-16(21)18(23-2)5-10(11)4-15(20)13-7-17(22)19(24-3)8-12(13)14/h5-8,14-15,21-22H,4,9H2,1-3H3	null	CN1CC2C3=CC(=C(C=C3CC1C4=CC(=C(C=C24)OC)O)OC)O	2.75048709	""	COCONUT:(CNP0308300);Natural Products:(UNPD121097);SuperNatural:(SN00284177)	3178496	328.15511	271.75890625	1607_sirius_1648	1648
-4703	1	4	1	4	0.2483134679994819	-264.4351808941006	0.010552763819095479	22.64981667723628	C24H27N5O3	[M + Na]+	DWKPGVACBGLMCU	InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)	null	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C=CNC3=O)NC4=CC=CC=C4OC	3.0	102515538	PubChem:(102515538);PubMed;PubChem class - bio and metabolites	16777282	456.20233	523.5074999999999	4920_sirius_5126	5126
-4704	1	1	1	1	0.24827518858728226	-154.83842940943558	0.9999999999999999	117.6628889017369	C18H16O4	[M + H]+	MEZXYSSUYJRMBP	InChI=1S/C18H16O4/c1-11(17(21)13-3-7-15(19)8-4-13)12(2)18(22)14-5-9-16(20)10-6-14/h3-10,19-20H,1-2H3	null	CC(=C(C)C(=O)C1=CC=C(C=C1)O)C(=O)C2=CC=C(C=C2)O	3.20000005	11197216;85431897;101356830	COCONUT:(CNP0234031);Natural Products:(UNPD1317 UNPD222614 UNPD107968);PubChem:(11197216 85431897 101356830);SuperNatural:(SN00239389)	3178498	297.11263	407.8628125	3413_sirius_3526	3526
-4705	1	1	1	1	0.24827098867905487	-39.68580952008589	0.9999999999999999	165.2595934455486	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17499	764.37	9544_sirius_10207	10207
-4706	1	1	1	1	0.24814362474933616	-148.89241054714108	0.9999999999999999	65.99895727105677	C13H15NO2	[M + H]+	UZVHUQSCXULJKG	InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3	null	CC(=O)CC(CC#N)C1=CC=C(C=C1)OC	1.29999995	137348056	PubChem:(137348056);PubChem class - bio and metabolites	16777218	218.11786	347.6325	2723_sirius_2803	2803
-4707	1	1	1	1	0.24811074558186574	-385.3129179559053	0.9999999999999999	38.15993176418236	C30H34N2O6	[M + H]+	JSGBMGVCNQEHNT	InChI=1S/C30H34N2O6/c1-18(33)32-23-12-10-20-16-27(36-3)29(37-4)30(38-5)28(20)21-11-13-24(25(34)17-22(21)23)31-15-14-19-8-6-7-9-26(19)35-2/h6-9,11,13,16-17,23H,10,12,14-15H2,1-5H3,(H,31,34)(H,32,33)	N-[1,2,3-trimethoxy-10-[2-(2-methoxyphenyl)ethylamino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCC4=CC=CC=C4OC)OC)OC)OC	4.33788443	4584746;6569979	COCONUT:(CNP0291052);PubChem:(4584746 6569979);SuperNatural:(SN00086074);ZINC bio:(ZINC12655647)	3153922	519.24954	640.6671875	7284_sirius_7722	7722
-4708	1	1	1	1	0.24805147875787276	-139.37581863674743	0.9999999999999999	99.69028330147837	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32116	931.13576171875	11740_sirius_12599	12599
-4709	1	1	1	1	0.24801073050770628	-145.70221910493868	0.9994974874371858	27.01643698789715	C18H24O13	[M + H3N + H]+	MKHDUVHYXNGCDE	InChI=1S/C18H24O13/c19-7-3-6(16(26)27)1-2-9(7)30-18-15(25)13(23)12(22)10(31-18)5-29-17-14(24)11(21)8(20)4-28-17/h1-3,8,10-15,17-25H,4-5H2,(H,26,27)/p-1	null	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)[O-])O)O)O)O)O)O	-2.67463565	""	COCONUT:(CNP0036694 CNP0100356);SuperNatural:(SN00161988)	3145728	466.15631	233.2696875	1150_sirius_1181	1181
-4710	1	1	1	1	0.24794534690068504	-32.1388052180306	0.9999999999999999	135.01568253152575	C22H28O6	[M + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	389.19638	529.961875	5072_sirius_5290	5290
-4711	1	1	1	1	0.24793318212046675	-358.29001258784774	0.9984924623115576	68.46917214915177	C30H40N2O10	[M - H4O2 + H]+	BXIGZIXGNMVVFJ	InChI=1S/C30H40N2O10/c1-30(2,3)29(35)42-17-20-16-31(27(33)18-12-21(36-4)25(40-8)22(13-18)37-5)10-11-32(20)28(34)19-14-23(38-6)26(41-9)24(15-19)39-7/h12-15,20H,10-11,16-17H2,1-9H3	(1,4-Bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl 2,2-dimethylpropanoate	CC(C)(C)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC	3.5	131088;10031287;10031288	MeSH:(131088);PubChem class - safety and toxic;PubChem:(131088 10031287 10031288);PubMed	67108934	553.25512	519.5	4852_sirius_5056	5056
-4712	1	1	1	1	0.2479205832158486	-378.5872295736031	0.9999999999999999	152.9162782518298	C26H40O16	[M + H]+	IAANPVYFEGUURA	InChI=1S/C26H40O16/c1-10-16(30)19(33)23(42-24-20(34)17(31)13(29)9-38-24)26(39-10)41-22-18(32)15(8-27)40-25(21(22)35)37-6-5-11-3-4-12(28)14(7-11)36-2/h3-4,7,10,13,15-35H,5-6,8-9H2,1-2H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)OC4C(C(C(CO4)O)O)O)O)O	-3.0999999	57325810	MeSH:(57325810);PubChem:(57325810);PubMed	70	609.23933	196.085	805_sirius_825	825
-4713	1	1	1	1	0.24790053225772055	-49.95456139443915	0.9678391959798995	37.78865924437159	C32H38O19	[M + H]+	LKVIDBLGZHMPCV	InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3	null	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	-2.0999999	51136541	COCONUT:(CNP0017102);PubChem:(51136541);additional	2621442	727.2076	290.15531250000004	1885_sirius_1934	1934
-4714	1	1	1	1	0.24789085209622427	-182.04907368700682	0.9984924623115577	42.51160842827032	C24H22N2O4	[M + H]+	ZKAVXQOZZXRJGL	InChI=1S/C24H22N2O4/c1-16-6-5-7-19(14-16)25-24(29)21-8-3-4-9-22(21)26-23(28)15-30-20-12-10-18(11-13-20)17(2)27/h3-14H,15H2,1-2H3,(H,25,29)(H,26,28)	2-[[2-(4-acetylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide	CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)COC3=CC=C(C=C3)C(=O)C	4.19999981	8225170	PubChem:(8225170);COCONUT:(CNP0296004)	2097154	403.16583	490.70125	4407_sirius_4572	4572
-4715	1	2	1	2	0.24783688580813393	-228.83667468308792	0.025628140703517592	69.7430344645173	C14H25N3O5	[M + K]+	OITIFGFGOFYBLQ	InChI=1S/C14H25N3O5/c1-4-8(2)12(15)14(22)17-10(5-6-11(19)20)13(21)16-9(3)7-18/h7-10,12H,4-6,15H2,1-3H3,(H,16,21)(H,17,22)(H,19,20)	(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxo-5-[[(2S)-1-oxopropan-2-yl]amino]pentanoic acid	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C)C=O)N	-2.79999995	60210972	PubChem:(60210972);PubChem class - bio and metabolites	16777218	354.14165	667.6949999999999	7763_sirius_8235	8235
-4716	1	1	1	1	0.2477993743936951	-224.27326036289014	0.9999999999999999	20.766570451414832	C14H17NO6	[M + Na]+	HKGRJSVGBHHIHF	InChI=1S/C14H17NO6/c1-3-20-13(16)8-10-5-6-11(9-14(17)21-4-2)12(7-10)15(18)19/h5-7H,3-4,8-9H2,1-2H3	ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3-nitrophenyl]acetate	CCOC(=O)CC1=CC(=C(C=C1)CC(=O)OCC)[N+](=O)[O-]	2.0999999	2750262	COCONUT:(CNP0239104);PubChem:(2750262);SuperNatural:(SN00124070);ZINC bio:(ZINC03845559)	3153922	318.09545	255.95624999999998	1394_sirius_1428	1428
-4717	1	8	1	10	0.24770175449045714	-646.0420146723122	0.020603015075376888	37.51429816607139	C26H21NO10	[M + K]+	WPEYSTDHINMFFZ	InChI=1S/C26H21NO10/c1-9-6-10-4-5-25(37-3)23(33)17-12(7-11-16(20(17)30)14(28)8-13(27)19(11)29)22(32)26(25,35)18(10)21(31)15(9)24(34)36-2/h6-8,30-31,35H,4-5,27H2,1-3H3	null	CC1=CC2=C(C(=C1C(=O)OC)O)C3(C(=O)C4=C(C(=C5C(=C4)C(=O)C(=CC5=O)N)O)C(=O)C3(CC2)OC)O	1.89999998	14058900;10458893;101834287	PubChem:(14058900 10458893 101834287);COCONUT:(CNP0183025)	2097154	546.08221	577.2775	5966_sirius_6277	6277
-4718	1	1	1	1	0.24752706557229812	-3.0950694612200045	0.9999999999999999	81.26684050068842	C15H10O6	[M + H]+	IYRMWMYZSQPJKC	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	Campherol	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	1.78977811	5280863;18661268;25202062;49849755	HMDB:(5801);SuperNatural:(SN00005730);ZINC bio:(ZINC03869768);additional;HSDB:(520-18-3);MeSH:(5280863);Plantcyc:(CPD1F-90);PubMed;NORMAN:(NS00001605);COCONUT:(CNP0076076 CNP0090877 CNP0292269);KNApSAcK:(4565);Natural Products:(UNPD161634);PubChem:(5280863 18661268 25202062 49849755);CHEBI:(28499 58573);PubChem class - bio and metabolites;KEGG:(C05903);PubChem class - safety and toxic;YMDB:(1722);Training Set;PubChem class - drug;Biocyc:(CPD1F-90)	121629566	287.05552	329.44150390625	2480_sirius_2553	2553
-4719	1	1	1	1	0.24745976676002274	-38.30334401486592	0.9999999999999999	126.1000247482613	C23H30O7	[M + H]+	KKEKLEUWEJUCRA	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3	(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	10669698;14018327;10477119;25751148;25751149	COCONUT:(CNP0320712);HMDB:(30828);KNApSAcK:(46357);Natural Products:(UNPD114124 UNPD52715);PubChem:(10669698 14018327 10477119 25751148 25751149);SuperNatural:(SN00019870 SN00019869 SN00019871 SN00019872);ZINC bio:(ZINC13311420 ZINC13311422 ZINC13311424 ZINC13311426);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	419.20703	537.2775927734376	5221_sirius_5449	5449
-4720	1	1	1	1	0.2474284282524982	-105.82363416796981	0.9994974874371858	52.73349186833287	C30H22O12	[M + H3N + H]+	BDMACDVLTOBWFC	InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2	(2''R,3R,3''R)-2,2''-bis(3,4-dihydroxyphenyl)-3'',4,5'',6-tetrahydroxyspiro[2H-1-benzofuran-3,9''-3,4-dihydro-2H-furo[2,3-h]chromene]-8''-one	C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O	2.5999999	5315268;56776383;95224825;101383242;101491827	COCONUT:(CNP0241562);KNApSAcK:(38005);Natural Products:(UNPD104705 UNPD68419 UNPD193848);PubChem:(5315268 56776383 95224825 101383242 101491827);SuperNatural:(SN00351540 SN00288256 SN00041145 SN00041144 SN00041143 SN00169091);ZINC bio:(ZINC67913301 ZINC67913304 ZINC67913306);additional;Training Set	3727378	592.1453	235.1527734375	1182_sirius_1213	1213
-4721	1	1	1	1	0.24738292899150138	-363.4710250277571	0.9999999999999999	136.22327431167466	C11H15N3O5	[M + Na]+	PILLTBYUOFNYEM	InChI=1S/C11H15N3O5/c1-13-9(17)7(10(18)14(2)11(13)19)6-12-5-3-4-8(15)16/h6,17H,3-5H2,1-2H3,(H,15,16)	null	CN1C(=C(C(=O)N(C1=O)C)C=NCCCC(=O)O)O	-1.10000002	1755966;1755967	COCONUT:(CNP0056208 CNP0259842);PubChem:(1755966 1755967);SuperNatural:(SN00093908);PubMed	3145794	292.08985	253.09625	1362_sirius_1396	1396
-4722	1	1	1	1	0.247296325618546	-212.77237540204308	0.9999999999999999	34.013793157573446	C16H19NO4	[M + Na]+	GVKMKQDOXARLPO	InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3	null	CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC	2.4000001	10017046	COCONUT:(CNP0066869);PubChem:(10017046);ZINC bio:(ZINC44126089)	2105346	312.12118	557.7431298828126	5602_sirius_5876	5876
-4723	1	2	1	2	0.2472682681440373	-144.6482594781659	0.7879396984924623	61.646451293133424	C23H24O6	[M + H]+	DTFARBHXORYQBF	InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3	Caswell No. 353	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	4.05171633	73068;243725;4323685;6708575;13845974;16758081;40469700;92293837;138114142	COCONUT:(CNP0338842);KNApSAcK:(9991);PubChem:(73068 243725 4323685 6708575 13845974 16758081 40469700 92293837 138114142);SuperNatural:(SN00006483 SN00002672);ZINC bio:(ZINC02008906 ZINC03978475);additional;MeSH:(73068 243725 4323685 6708575 13845974 138114142);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8660738134	397.16496	588.2225	6207_sirius_6543	6543
-4724	1	1	1	1	0.2471796702748587	-218.68189921440316	0.9999999999999999	137.63118113154727	C22H25NO4	[M + H]+	ZMYIPQJVDWOHNA	InChI=1S/C22H25NO4/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2,(H,25,26)	2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate	C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)O	3.4000001	196442;5260485	MeSH:(196442);PubChem:(196442 5260485);PubMed	70	368.18603	742.1315625	9255_sirius_9893	9893
-4725	1	1	3	3	0.2471622930711535	-131.3133442366518	0.9999999999999999	198.3872343080387	C27H40O5	[M - H4O2 + H]+	TYZRYDPQROFHJW	InChI=1S/C27H40O5/c1-9-17(2)25(30)31-13-11-18(3)23(32-21(6)28)16-27(8)19(4)10-12-26(7)20(5)14-22(29)15-24(26)27/h9,11,14,19,23-24H,10,12-13,15-16H2,1-8H3	null	CC=C(C)C(=O)OCC=C(C)C(CC1(C(CCC2(C1CC(=O)C=C2C)C)C)C)OC(=O)C	5.69999981	101316986	COCONUT:(CNP0230062);Natural Products:(UNPD76666 UNPD20328);PubChem:(101316986);SuperNatural:(SN00299890 SN00231930)	3178498	409.27418	806.5828184909326	10021_sirius_10732	10732
-4726	1	1	3	3	0.24715510502811236	-68.49964342540352	0.9999999999999999	139.25897868023367	C13H16O4	[M - H2O + H]+	MVLZLHBOBVWBQS	InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3	bmse010090	CC(=O)OCC=CC1=CC(=C(C=C1)OC)OC	2.20502782	362712;5387771	COCONUT:(CNP0330794);Natural Products:(UNPD95636);PubChem:(362712 5387771);CHEBI:(86550);PubMed;KEGG Mine	8592064610	219.10216	297.2859819164661	1998_sirius_2051	2051
-4727	1	1	1	1	0.24702310060191193	-128.12770666387837	0.9999999999999999	63.139952181911006	C18H16O2	[M + H]+	IZVFYHBVHNNKGE	InChI=1S/C18H16O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4-9,19-20H,1H2,2-3H3	5-ethenyl-1,6-dimethylphenanthrene-2,7-diol	CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O	5.19999981	5316773	COCONUT:(CNP0184435);KNApSAcK:(15761);Natural Products:(UNPD124867);PubChem:(5316773);SuperNatural:(SN00243691)	3178514	265.1224	391.43787963867186	3231_sirius_3328	3328
-4728	1	1	1	1	0.24700979574327342	-226.04957755576675	0.9974874371859296	37.13091012115635	C18H28N2O4	[M + H]+	WZYWQNAHTWJGQZ	InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22)	p-Phenylenedioxy-bis(N,N''-tert-butylacetamide)	CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C	2.5	218936	PubChem:(218936);PubChem class - safety and toxic	67108866	337.21285	231.25375	1122_sirius_1152	1152
-4729	1	1	1	1	0.24689467470023566	-239.220025453224	0.9999999999999999	56.87177501167906	C18H23NO5	[M + H]+	JIFCUHLDAWXNNS	InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	2.0999999	6445050	PubChem:(6445050);PubChem class - safety and toxic	67108866	334.16542	479.813359375	4255_sirius_4410	4410
-4730	1	1	1	1	0.24686458165948005	-64.36880012318917	0.9999999999999999	125.02591790514604	C15H12O6	[M + H]+	FNUPUYFWZXZMIE	InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H	Fustin	C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	1.29999995	72282;246330;439493;5316712;5316714;5317435;12310641	SuperNatural:(SN00002485 SN00002487 SN00001797 SN00002486);ZINC bio:(ZINC00897128 ZINC01689527 ZINC01689528 ZINC01689529);additional;MeSH:(72282 246330 439493 5317435);PubMed;NORMAN:(NS00050222);COCONUT:(CNP0149925);KNApSAcK:(963);Natural Products:(UNPD70416 UNPD181735);PubChem:(72282 246330 439493 5316712 5316714 5317435 12310641);CHEBI:(5202);KEGG:(C01378);Training Set	3989878	289.07156	253.38531566768887	1375_sirius_1409	1409
-4731	1	1	1	1	0.24672806579637188	-292.18150457986167	0.9999999999999999	103.94293111466335	C30H43NO4	[M + H]+	HBENZIXOGRCSQN	InChI=1S/C30H43NO4/c1-6-26(2,3)27(4,33)21-16-28-11-12-30(21,34-5)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(32)24(35-25)23(19)29/h9-10,18,21-22,25,32-33H,6-8,11-17H2,1-5H3	null	CCC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	4.85071659	51351512;50922685;56664973	MeSH:(50922685);PubChem:(51351512 50922685 56664973);PubMed	70	482.32687	932.744375	11756_sirius_12615	12615
-4732	1	1	1	1	0.24653713715649062	-85.17357805027498	0.9999999999999999	51.80176895541434	C15H14O2	[M + H]+	ZVJLZUWCAUTTBS	InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3	Phenol, (Z)-	COC1=CC=CC(=C1)C=CC2=CC=C(C=C2)O	3.56189346	389210;5930975;5469252	COCONUT:(CNP0089140);PubChem class - safety and toxic;PubChem:(389210 5930975 5469252);PubMed	69206082	227.10679	676.74375	8065_sirius_8579	8579
-4733	1	1	1	1	0.24652011216390643	-87.37201578451749	0.9999999999999999	17.045919171652304	C16H28O8	[M + Na]+	QYNWESBWDKZIQP	InChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)	null	C(CCCC=CC(=O)O)CCCOC1C(C(C(C(O1)CO)O)O)O	0.600000024	101431890	COCONUT:(CNP0291300);Natural Products:(UNPD160660);PubChem:(101431890);SuperNatural:(SN00321071)	3178498	371.1681	296.510625	1988_sirius_2040	2040
-4734	1	1	2	2	0.2465009150519906	-107.61614695203625	0.9999999999999999	201.23615479903523	C22H26O6	[M + H]+	MRRHZTMSIVTFSK	InChI=1S/C22H26O6/c1-7-8-14-12-22(27-6)13(2)20(28-19(22)11-16(14)23)15-9-17(24-3)21(26-5)18(10-15)25-4/h7,9-13,20H,1,8H2,2-6H3	Mirandin A	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC	3.0999999	610509;21722977;21722978;45487138;44280135;57054148;102090508;101288377;129316721	COCONUT:(CNP0200881);KNApSAcK:(33250);Natural Products:(UNPD219 UNPD104553);PubChem:(610509 21722977 21722978 45487138 44280135 57054148 102090508 101288377 129316721);SuperNatural:(SN00344628 SN00158833);PubMed	3178578	387.18092	675.627451171875	8018_sirius_8525	8525
-4735	1	1	2	2	0.2464994581132933	-156.91808922115834	0.9999999999999999	148.86875787501862	C32H44O7	[M - H2O + H]+	VRAWWZXRUYLERJ	InChI=1S/C32H44O7/c1-16-9-11-29(5)18(3)21(15-24(34)31(16,29)27(36)38-7)20-13-22-25(23(33)14-20)19(4)30(6)12-10-17(2)32(30,26(22)35)28(37)39-8/h15-20,23,33H,9-14H2,1-8H3	null	CC1CCC2(C1(C(=O)C=C(C2C)C3CC(C4=C(C3)C(=O)C5(C(CCC5(C4C)C)C)C(=O)OC)O)C(=O)OC)C	5.21147394	""	COCONUT:(CNP0310264);Natural Products:(UNPD82663 UNPD68108);SuperNatural:(SN00297458 SN00270561)	3178496	523.30587	872.7075	10865_sirius_11637	11637
-4736	1	1	1	1	0.24641970933743876	-3.141556102905585	0.9999999999999999	4058.5028630401816	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52349	896.029998744335	11189_sirius_11981	11981
-4737	1	1	1	1	0.24636654510710393	-64.22789517935509	0.9999999999999999	133.26194422217722	C14H22O9	[M + H3N + H]+	IXQWGAVVNQRNNI	InChI=1S/C14H22O9/c1-7(15)20-6-10-11(21-8(2)16)12(18-4)13(22-9(3)17)14(19-5)23-10/h10-14H,6H2,1-5H3	[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4,6-dimethoxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC)OC(=O)C)OC)OC(=O)C	-0.559641778	22212847;70406106	COCONUT:(CNP0153121);Natural Products:(UNPD178673);PubChem:(22212847 70406106);SuperNatural:(SN00350138)	3178498	352.16054	295.6180050124135	1942_sirius_1994	1994
-4738	1	1	1	1	0.24632190491214784	-148.2418745742545	0.9999999999999999	40.21100844308572	C17H17NO3	[M + H]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	284.12864	517.412578125	4831_sirius_5034	5034
-4739	1	1	1	1	0.24628690674717196	-140.30747853735633	0.9994974874371858	22.665767431628353	C18H29NO	[M + Na]+	XDDJYYVXLXUTSA	InChI=1S/C18H29NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3,(H,19,20)	N-phenethyldecanamide	CCCCCCCCCC(=O)NCCC1=CC=CC=C1	5.5999999	4350828	PubChem:(4350828);COCONUT:(CNP0154383)	2097154	298.21481	828.696796875	10271_sirius_11005	11005
-4740	1	1	1	1	0.24628245206723276	-132.50905557189606	0.9999999999999999	102.28303046956255	C24H36N4O7	[M + H]+	QBJCJWAZOPCNIX	InChI=1S/C24H36N4O7/c1-13(2)10-17(26-21(31)16(25)12-19(29)30)22(32)27-18(11-15-8-6-5-7-9-15)23(33)28-20(14(3)4)24(34)35/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35)	L-alpha-aspartyl-L-leucyl-L-phenylalanyl-L-valine	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)O)N	0.864674151	18250773;71464626	PubChem:(18250773 71464626);CHEBI:(73431)	34	493.26598	303.88	2123_sirius_2180	2180
-4741	1	1	1	1	0.24621322317133515	-99.16973576857838	0.9999999999999999	61.171947175801186	C8H13NO4S	[M + H]+	OOMVCGSUXLINOO	InChI=1S/C8H13NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h3,7H,2,4-5H2,1H3,(H,9,11)(H,12,13)	ACMC-20mzim	CC(=O)NC(CSCCC=O)C(=O)O	-0.699999988	132277;10013691	MeSH:(132277);PubChem:(132277 10013691);PubMed	70	220.0645	101.23958141863346	571_sirius_583	583
-4742	1	1	1	1	0.24616785341549338	-354.04546708062236	0.9999999999999999	63.897131426530045	C24H37NO3	[M + H]+	DMQDYOURJHSXEI	InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3	4-(Dihexylamino)-2-butynyl 2-methoxybenzoate	CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=CC=C1OC	6.5	3076210	PubChem:(3076210);PubChem class - safety and toxic	67108866	388.28536	872.1756253814697	10863_sirius_11635	11635
-4743	1	2	1	5	0.24615473664537577	-292.0338873564812	0.20753768844221113	10.859726134027618	C25H33NO4	[M + K]+	NMPJHGCISZRRPQ	InChI=1S/C25H33NO4/c1-18(2)24-15-25(11-13-28-24,20-6-4-5-7-21(20)27-3)10-12-26-16-19-8-9-22-23(14-19)30-17-29-22/h4-9,14,18,24,26H,10-13,15-17H2,1-3H3	N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine	CC(C)C1CC(CCO1)(CCNCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4OC	4.9000001	4417134;7084219;7084220;7084222;7084223;7084224;7084225;7084226;7084227	COCONUT:(CNP0307142 CNP0376984);PubChem:(4417134 7084219 7084220 7084222 7084223 7084224 7084225 7084226 7084227);SuperNatural:(SN00070770 SN00070773 SN00070772 SN00070771);ZINC bio:(ZINC04046901 ZINC04046903 ZINC04046904 ZINC04046906)	3153922	450.20449	834.1600000000001	10346_sirius_11084	11084
-4744	1	1	1	1	0.24610118585841775	-33.980931163344295	0.9999999999999999	49.07480608693608	C21H44O5	[M + H]+	XGJLRCKXPUPYKH	InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3	3,6,9,12-Tetraoxapentacosan-1-ol	CCCCCCCCCCCCCOCCOCCOCCOCCO	4.76090431	70251	PubChem:(70251);NORMAN:(NS00039514)	262146	377.32646	925.0719377326966	11624_sirius_12473	12473
-4745	1	1	1	3	0.246082017183619	-307.08520073831	0.3281407035175879	5.4454295214216994	C14H17N3O4S	[M + H]+	PMQLQSBNIJQMIV	InChI=1S/C14H17N3O4S/c1-5-21-12-10(19-3)6-9(7-11(12)20-4)13-16-17-14(22-13)15-8(2)18/h6-7H,5H2,1-4H3,(H,15,17,18)	N-[5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide	CCOC1=C(C=C(C=C1OC)C2=NN=C(S2)NC(=O)C)OC	1.79999995	3087897	PubChem:(3087897);PubChem class - safety and toxic	67108866	324.10023	56.975	100_sirius_103	103
-4746	1	1	1	1	0.24603997731430088	-71.1748099801927	0.9999999999999999	68.53045902195684	C24H45NO	[M + H]+	LMZPUHBJSQVRHE	InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)	N-Isobutyl-2,4-icosadienamide	CCCCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C	9.80000019	162757;6441067	COCONUT:(CNP0143591);Natural Products:(UNPD110062 UNPD230676 UNPD59669);PubChem:(162757 6441067);SuperNatural:(SN00379404 SN00288854);MeSH:(162757 6441067);PubMed	3178566	364.35784	745.5000051878905	9287_sirius_9926	9926
-4747	1	1	1	1	0.24600092796177733	-340.1420576658179	0.9999999999999999	71.33248485894644	C34H38O10	[M + H]+	YTLKRUANCXKUKM	InChI=1S/C34H38O10/c1-21(35)40-26-20-32(5,39)33-19-25(31(3,4)44-33)18-27(41-28(37)17-16-23-12-8-6-9-13-23)34(33,43-22(2)36)29(26)42-30(38)24-14-10-7-11-15-24/h6-17,25-27,29,39H,18-20H2,1-5H3	null	CC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)(C)O	4.07807541	""	COCONUT:(CNP0279567)	2097152	607.25508	952.3975	12066_sirius_12958	12958
-4748	1	1	1	1	0.24598773372587562	-401.70425966890616	0.9999999999999999	62.994351956331215	C29H32N2O8	[M + H]+	LFSQGYZPSIZNPD	InChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NCCC2=CNC3=C2C=C(C=C3)OC)C4=C(C(=C(C=C4)OC)OC)OC)O	3.5	121541341;125122527;125122528	PubChem:(121541341 125122527 125122528);COCONUT:(CNP0122406)	2097154	537.22375	488.1799169921875	4384_sirius_4549	4549
-4749	1	1	3	3	0.24589169738658792	-101.4595350558623	0.9999999999999999	168.81957788080743	C14H20O3	[M - H4O2 + H]+	OQDPINWRWLARPI	InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3	null	CC1=CC(=O)CC2(C1(CC(CC2)C(=O)C)O)C	0.400000006	71681103;102135971;102135977	COCONUT:(CNP0125647);Natural Products:(UNPD215073 UNPD228028 UNPD225963);PubChem:(71681103 102135971 102135977);PubMed	2129986	201.12778	414.29013671875	3480_sirius_3595	3595
-4750	1	1	1	1	0.2458710040194437	-122.77599476203709	0.9999999999999999	66.22995477425721	C24H30O8	[M - H2O + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	429.19157	659.90125	7599_sirius_8054	8054
-4751	1	1	1	1	0.2458260585013514	-158.83934279330043	0.9999999999999999	44.978656254028394	C22H26O7	[M + Na]+	HUPGTAGQEXENPN	InChI=1S/C22H26O7/c1-6-7-22-10-16(25-4)17(23)20(26-5)21(22)29-18(12(22)2)13-8-14(24-3)19-15(9-13)27-11-28-19/h6,8-9,12,16,18H,1,7,10-11H2,2-5H3	null	CC1C(OC2=C(C(=O)C(CC12CC=C)OC)OC)C3=CC4=C(C(=C3)OC)OCO4	3.5	23786308;57411140;133556445	COCONUT:(CNP0140178);Natural Products:(UNPD39679 UNPD140459);PubChem:(23786308 57411140 133556445);SuperNatural:(SN00029748 SN00361283);ZINC bio:(ZINC13372791 ZINC31165553);additional;Training Set	3727362	425.15768	573.3968505859375	5859_sirius_6155	6155
-4752	1	1	1	1	0.24580089613323622	-277.8336894532459	0.9999999999999999	122.2684093950822	C21H37NO2S	[M + H]+	IRHWJIHROCGHDY	InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3	N-Tetradecyl-p-toluenesulphonamide	CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C	7.9000001	71067	PubChem:(71067);NORMAN:(NS00044195)	262146	368.26208	841.3875	10432_sirius_11175	11175
-4753	1	1	3	3	0.24574453460341153	-214.791168578892	0.9999999999999999	74.16488754418391	C13H17NO5	[M + H]+	HADUYWQCTJJUBA	InChI=1S/C13H17NO5/c1-17-10-7-9(8-11(18-2)12(10)15)13(16)14-3-5-19-6-4-14/h7-8,15H,3-6H2,1-2H3	4-27-00-00363 (Beilstein Handbook Reference)	COC1=CC(=CC(=C1O)OC)C(=O)N2CCOCC2	0.609142184	3047895	PubChem:(3047895);PubChem class - safety and toxic	67108866	268.1185	247.284375	1286_sirius_1320	1320
-4754	1	1	1	1	0.2457180100285227	-615.5308820230695	0.9999999999999999	110.71356836698693	C38H52N2O4	[M + H]+	LGDIDFRWJWLEEK	InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)	N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-{[(17-hydroxypregn-4-en-20-yn-3-ylidene)amino]oxy}acetamide	CC1(CC(CCO1)(CCNC(=O)CON=C2CCC3(C4CCC5(C(C4CCC3=C2)CCC5(C#C)O)C)C)C6=CC=CC=C6)C	6.19999981	3815398;16397475;75365294;99569181;99569182;99569183;99569184;124902466;124902469;124905636;124905637;124905638;124905639;124488460;124488461	COCONUT:(CNP0369629);PubChem:(3815398 16397475 75365294 99569181 99569182 99569183 99569184 124902466 124902469 124905636 124905637 124905638 124905639 124488460 124488461);ZINC bio:(ZINC70671996 ZINC70672000 ZINC70672002 ZINC70672005)	2105346	601.40058	936.8975	11820_sirius_12686	12686
-4755	1	1	1	1	0.24568044579284962	-299.3734255378794	0.9999999999999999	30.65613147479997	C31H40N2O7	[M + Na]+	ZSLZIGNHUXZOOB	InChI=1S/C31H40N2O7/c1-6-39-25-11-8-22(19-26(25)37-5)28-27(29(34)23-9-10-24(21(4)18-23)40-20(2)3)30(35)31(36)33(28)13-7-12-32-14-16-38-17-15-32/h8-11,18-20,28,34H,6-7,12-17H2,1-5H3	5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione	CCOC1=C(C=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)O)C(=O)C(=O)N2CCCN4CCOCC4)OC	4.4000001	3479171;3479172;5838279;5838280;5900691;98321661;98321663;97956717;97956718	PubChem:(3479171 3479172 5838279 5838280 5900691 98321661 98321663 97956717 97956718);PubChem class - safety and toxic	67108866	575.2734	453.69124999999997	3943_sirius_4076	4076
-4756	1	1	3	3	0.24565267853126815	-121.39900317446106	0.9999999999999999	70.94496702207525	C16H16N2O3	[M + H]+	WGZZKVRMBFIFGD	InChI=1S/C16H16N2O3/c1-12(19)17-14-8-5-9-15(10-14)21-11-16(20)18-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,17,19)(H,18,20)	2-(3-acetamidophenoxy)-N-phenylacetamide	CC(=O)NC1=CC(=CC=C1)OCC(=O)NC2=CC=CC=C2	2.31467605	898263	PubChem:(898263);PubMed;CHEBI:(109333)	98	285.12399	74.69749999999999	417_sirius_426	426
-4757	1	1	1	1	0.24561567159602268	-80.38783585899625	0.9999999999999999	188.3747397593813	C20H22O5	[M + H]+	ACZGXHWMDDHKRQ	InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,19-22H,1-4H3	null	CC1=C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C	2.79999995	73213069	COCONUT:(CNP0183252);Natural Products:(UNPD211231);PubChem:(73213069)	2129922	343.15449	508.62773437500005	4631_sirius_4818	4818
-4758	1	1	1	2	0.24561221115429055	-230.22061915001578	0.9879396984924624	56.933323458782304	C14H13NO6	[M + H3N + H]+	FJTBOCNXCFQMFL	InChI=1S/C14H13NO6/c1-20-13(16)7-4-10-3-5-11(6-8-14(17)21-2)12(9-10)15(18)19/h3-9H,1-2H3	methyl 3-[4-(3-methoxy-3-oxoprop-1-enyl)-3-nitrophenyl]prop-2-enoate	COC(=O)C=CC1=CC(=C(C=C1)C=CC(=O)OC)[N+](=O)[O-]	2.29999995	2749806;5704976	COCONUT:(CNP0054403);PubChem:(2749806 5704976);SuperNatural:(SN00123787);ZINC bio:(ZINC03845220)	3153922	309.10853	377.74	3067_sirius_3156	3156
-4759	1	1	1	1	0.2456069177843716	-394.2947353189453	0.9999999999999999	71.76849293878756	C32H38N2O4	[M + H]+	VFAYVFXEKSOZAD	InChI=1S/C32H38N2O4/c1-19-7-6-8-24-15-23(18-35)21(3)30-28(16-22-17-33-27-10-5-4-9-26(22)27)34-31(38)32(24,30)29(37)12-11-25(36)14-20(2)13-19/h4-6,8-10,13,15,17,19,21,24,28,30,33,35H,7,11-12,14,16,18H2,1-3H3,(H,34,38)	null	CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)CC(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)CO	3.29999995	122180304;139583879	COCONUT:(CNP0353560);PubChem:(122180304 139583879);PubMed	2097218	515.2911	702.3006250000001	8494_sirius_9055	9055
-4760	1	1	1	1	0.24559804640220587	-630.2063031261977	0.9999999999999999	197.82713108715052	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41731	946.795	11957_sirius_12837	12837
-4761	1	1	1	1	0.24535767893641644	-62.99973046536957	0.9999999999999999	58.99353438357769	C21H41NO	[M + H]+	FJMNGVBYKSEJNP	InChI=1S/C21H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3,(H,22,23)	Oleic acid, isopropylamide	CCCCCCCCC=CCCCCCCCC(=O)NC(C)C	7.80000019	82733;5369301;6436377	NORMAN:(NS00053264);PubChem:(82733 5369301 6436377);PubMed	262210	324.32646	1004.1718676757812	12792_sirius_13796	13796
-4762	1	1	1	1	0.24534082379101788	-270.72574014014646	0.9999999999999999	76.2989155422851	C16H19NO5	[M + K]+	IZHSYDHRUOUIHA	InChI=1S/C16H19NO5/c1-10(2)22-16(18)12(9-17)6-11-7-14(20-4)15(21-5)8-13(11)19-3/h6-8,10H,1-5H3	propan-2-yl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	CC(C)OC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	2.79999995	4480914;6123159;23007402	PubChem:(4480914 6123159 23007402);COCONUT:(CNP0385353)	2097154	344.09045	438.86785156250005	3732_sirius_3852	3852
-4763	1	1	1	6	0.24527135390769442	-644.5506665152639	0.8477386934673368	55.137847231975684	C26H27NO13	[M + H]+	LFXZHMVTEUBHHC	InChI=1S/C26H27NO13/c1-27-19(23(33)34)24(35)38-10-18-21(31)26(36,11-28)22(32)25(40-18)39-14-6-7-15-17(8-14)37-9-16(20(15)30)12-2-4-13(29)5-3-12/h2-9,18-19,21-22,25,27-29,31-32,36H,10-11H2,1H3,(H,33,34)	null	C[NH2+]C(C(=O)[O-])C(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)(CO)O)O	0.0	""	COCONUT:(CNP0039533 CNP0284250);SuperNatural:(SN00165638)	3145728	562.15656	184.215	726_sirius_746	746
-4764	1	1	1	1	0.2452695616572206	-330.4941115768741	0.9999999999999999	58.61217678392987	C29H29NO6	[M + H]+	WKHCHIYLQUHSSM	InChI=1S/C29H30NO6/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29/h7-10,12-16,29H,11H2,1-6H3/q+1	8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquino[3,2-a]isoquinolinium	COC1=C(C=C(C=C1)C2C3=CC(=C(C=C3CC4=[N+]2C=CC5=CC(=C(C=C45)OC)OC)OC)OC)OC	5.4000001	3704138;40785072;40785073	COCONUT:(CNP0326934);PubChem:(3704138 40785072 40785073);SuperNatural:(SN00017800 SN00017801);ZINC bio:(ZINC08681874 ZINC08681875);additional;Training Set	3694594	488.20718	619.7018359374999	6811_sirius_7201	7201
-4765	1	1	1	1	0.24525839830769425	-142.14526449381657	0.9999999999999999	49.85702800701709	C22H26O5	[M + Na]+	XEJPIDQIKBBVKQ	InChI=1S/C22H26O5/c1-24-19-8-5-16(11-21(19)25-2)17-6-4-15(18(17)12-23)9-14-3-7-20-22(10-14)27-13-26-20/h3,5,7-8,10-11,15,17-18,23H,4,6,9,12-13H2,1-2H3	[(1S,2R)-2-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)cyclopentyl]methanol	COC1=C(C=C(C=C1)C2CCC(C2CO)CC3=CC4=C(C=C3)OCO4)OC	4.4000001	5316868	COCONUT:(CNP0275485);Natural Products:(UNPD146763);PubChem:(5316868);SuperNatural:(SN00358979)	3178498	393.16799	684.7978125	8190_sirius_8725	8725
-4766	1	1	3	3	0.24521866315724555	-148.85898696301547	0.9999999999999999	69.54618406159487	C17H20O8	[M - H2O + H]+	LZRIMQNYKVJSIC	InChI=1S/C17H20O8/c1-8(9(2)18)7-10-3-5-11(6-4-10)24-17-14(21)12(19)13(20)15(25-17)16(22)23/h3-7,12-15,17,19-21H,1-2H3,(H,22,23)	null	CC(=CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)C	0.5	131837535	PubChem:(131837535);HMDB:(133694)	10	335.113	280.44937500000003	1729_sirius_1773	1773
-4767	1	1	1	1	0.2451800895506691	-196.11452339933982	0.9999999999999999	48.372157057690444	C17H24N2O4	[M + H]+	JGOFKAHLQQITIG	InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)	1-Boc-4-(4-Carboxybenzyl)piperazine	CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C(=O)O	-0.300000012	2795516;7018060;28405334	PubChem:(2795516 7018060 28405334);PubChem class - safety and toxic	67108866	321.18145	508.641015625	4647_sirius_4834	4834
-4768	1	1	1	1	0.24506040559500383	-151.47589675384253	0.9999999999999999	97.05059515915754	C20H23NO5	[M + H]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	358.16532	353.71625	2784_sirius_2866	2866
-4769	1	3	1	7	0.2450337732542327	-210.5411999663375	0.0798994974874372	40.24691334132376	C20H29NO11	[M + H]+	PQTQIHNFBWTMFW	InChI=1S/C20H29NO11/c1-9(24)21-13-18(32-20-17(28)16(27)14(25)11(7-22)31-20)15(26)12(8-23)30-19(13)29-10-5-3-2-4-6-10/h2-6,11-20,22-23,25-28H,7-8H2,1H3,(H,21,24)	Phenyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside	CC(=O)NC1C(C(C(OC1OC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O	-1.79999995	189808;14076982;68980295	MeSH:(189808);PubChem:(189808 14076982 68980295);PubMed	70	460.18191	703.7637500000001	8531_sirius_9100	9100
-4770	1	1	1	1	0.24502800666233995	-255.36493079559523	0.9999999999999999	100.4446033867639	C14H18O11	[M + H]+	FECIIGWIXFGAPK	InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2	null	C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C(=O)CO)O)O)O)O	-2.70000005	42636959;129728756	COCONUT:(CNP0177122);MeSH:(42636959 129728756);PubChem:(42636959 129728756);SuperNatural:(SN00163515);PubMed	3145798	363.09273	191.73515625	763_sirius_783	783
-4771	1	1	1	1	0.24502338205792562	-169.1981365387207	0.9999999999999999	83.18886091196839	C24H32O15	[M + H3N + H]+	ZIUKDKVKRXUKAP	InChI=1S/C24H32O15/c1-11(26)35-8-15-18(29)20(31)21(32)23(37-15)39-24(10-25)22(33)19(30)16(38-24)9-36-17(28)6-4-12-3-5-13(27)14(7-12)34-2/h3-7,15-16,18-23,25,27,29-33H,8-10H2,1-2H3	null	CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)CO)O)O)O	-2.06844282	11092923;125416603	COCONUT:(CNP0169965);Natural Products:(UNPD99253);Training Set;PubChem:(11092923 125416603)	2146306	578.20896	313.59890624999997	2255_sirius_2314	2314
-4772	1	1	1	1	0.24491562954702634	-198.703429621091	0.9999999999999999	41.03849724757925	C14H17NO4	[M + Na]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	286.10552	464.025	4067_sirius_4208	4208
-4773	1	1	1	1	0.24489808313863184	-59.68540662114955	0.9999999999999999	175.78664862517678	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41055	997.875451525238	12735_sirius_13732	13732
-4774	1	1	1	1	0.24488247501011534	-238.0533519618858	0.9999999999999999	68.54107233977031	C33H44O7	[M + H3N + H]+	NOBRZUCGXCJOPI	InChI=1S/C33H44O7/c1-7-9-10-11-12-13-15-26(35)39-30-21(4)32(38)24-16-20(3)28(37)23(24)17-22(19-34)18-25(32)29-31(5,6)33(29,30)40-27(36)14-8-2/h9-13,15-16,18,21,23-25,29-30,34,38H,7-8,14,17,19H2,1-6H3	null	CCCC(=O)OC12C(C1(C)C)C3C=C(CC4C(C3(C(C2OC(=O)C=CC=CC=CCC)C)O)C=C(C4=O)C)CO	4.4000001	122179271	COCONUT:(CNP0410614);PubChem:(122179271);PubMed	2097218	570.34333	896.7149999999999	11178_sirius_11970	11970
-4775	1	1	1	1	0.24487793871849697	-91.15188628174866	0.9999999999999999	38.036441420614494	C20H42O5	[M + H]+	WPMWEFXCIYCJSA	InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3	Dodecyltetraglycol	CCCCCCCCCCCCOCCOCCOCCOCCO	4.31169176	78933;101208025;100970417;100970418	NORMAN:(NS00013816);PubChem class - food;PubChem:(78933 101208025 100970417 100970418);PubChem class - bio and metabolites;MeSH:(78933);PubChem class - safety and toxic;PubMed;KEGG Mine	8808300614	363.31047	878.9038331532479	10937_sirius_11712	11712
-4776	1	1	1	2	0.2447996677862548	-38.688691746935234	0.9708542713567839	22.283107589881958	C24H40O11	[M + Na]+	LYJZPTUVRHPVNB	InChI=1S/C24H40O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h7,12,14-23,26-31H,5-6,8-10H2,1-4H3	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C	-1.79999995	45360253;95224491;95224492;95224493;95224494;101450243	COCONUT:(CNP0422276);KNApSAcK:(30300);Natural Products:(UNPD35024 UNPD178684);PubChem:(45360253 95224491 95224492 95224493 95224494 101450243);SuperNatural:(SN00258514 SN00265904 SN00040700 SN00040699 SN00040701 SN00040698);ZINC bio:(ZINC67912103 ZINC67912104 ZINC67912107 ZINC67912110);additional;Training Set	3727378	527.24712	338.57517578125	2601_sirius_2679	2679
-4777	1	1	1	1	0.24478949334339406	-180.07392495152936	0.9999999999999999	90.25247459907179	C14H17NO5	[M - H2O + H]+	HABRVLDLGFSKNH	InChI=1S/C14H17NO5/c1-9(16)15-7-6-12-4-5-13(19-10(2)17)14(8-12)20-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)	[4-(2-acetamidoethyl)-2-acetyloxyphenyl] acetate	CC(=O)NCCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	1.0	335080	COCONUT:(CNP0297844);Natural Products:(UNPD53591);PubChem:(335080)	2129922	262.10764	387.29781249999996	3178_sirius_3271	3271
-4778	1	1	1	1	0.24464469874614586	-17.640141556469555	0.9999999999999999	19.739040764031042	C42H78NO8P	[M + H]+	KBHCBANQRIOXLD	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,40H,6-12,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:1/20:2)	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C	12.1000004	52922280;52922281;134743107;134743108;138191685;138191686	COCONUT:(CNP0103617);HMDB:(7913);PubChem:(52922280 52922281 134743107 134743108 138191685 138191686);CHEBI:(88918);PubChem class - bio and metabolites;YMDB:(1834);Lipid:(PC 34:3)	4313907242	756.55448	957.5978124999999	12195_sirius_13104	13104
-4779	1	1	1	1	0.2445986916716879	-288.88815430140255	0.9999999999999999	47.872682989109315	C20H27NO4	[M + H]+	OOHUFZDEXYJZIH	InChI=1S/C20H27NO4/c1-19(2)14-20(11-13-25-19,15-6-4-5-7-16(15)24-3)10-12-21-17(22)8-9-18(21)23/h4-7H,8-14H2,1-3H3	Ambcb6536512	CC1(CC(CCO1)(CCN2C(=O)CCC2=O)C3=CC=CC=C3OC)C	2.20000005	3145032;7087289;7087291	COCONUT:(CNP0378527);PubChem:(3145032 7087289 7087291);SuperNatural:(SN00071058 SN00071057);ZINC bio:(ZINC04062544 ZINC04062547)	3153922	346.20164	643.951875	7369_sirius_7815	7815
-4780	1	1	1	1	0.24448429630552204	-207.24530829444998	0.9999999999999999	54.14900573325888	C13H15NO2	[M + H]+	AXICCPYRMWRPMS	InChI=1S/C13H15NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-7H,8-11H2	4-Cinnamoylmorpholine	C1COCCN1C(=O)C=CC2=CC=CC=C2	1.55347216	27964;1712085;691098	NORMAN:(NS00052709);PubChem class - safety and toxic;PubChem:(27964 1712085 691098);PubMed	67371074	218.11815	400.7515625	3344_sirius_3453	3453
-4781	1	1	1	1	0.24442728294475016	-180.3965539537253	0.9899497487437185	41.058989225414024	C18H17N3O2	[M + H]+	JBBZGTIRIXEAPX	InChI=1S/C18H17N3O2/c22-17(13-6-2-1-3-7-13)19-10-11-20-18(23)15-12-21-16-9-5-4-8-14(15)16/h1-9,12,21H,10-11H2,(H,19,22)(H,20,23)	null	C1=CC=C(C=C1)C(=O)NCCNC(=O)C2=CNC3=CC=CC=C32	2.10939646	42506791	COCONUT:(CNP0300235);PubChem:(42506791);ZINC bio:(ZINC12296519)	2105346	308.1394	515.4849999999999	4789_sirius_4989	4989
-4782	1	1	1	1	0.2443353777048768	-294.02779229933924	0.9999999999999999	101.10525924749483	C24H35NO5	[M - H2O + H]+	QDQJVWZWVBSDQO	InChI=1S/C24H35NO5/c1-2-25-24(29)13-9-4-3-8-12-20-21(23(28)16-22(20)27)15-14-18(26)17-30-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,26-28H,2,4,9,12-13,16-17H2,1H3,(H,25,29)	null	CCNC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O	3.24510765	50938810;53345360;53492496;67545120;69232947;87744991;87745148	MeSH:(53345360);Training Set;PubChem:(50938810 53345360 53492496 67545120 69232947 87744991 87745148);PubMed;additional	540742	400.24878	598.3721875000001	6347_sirius_6691	6691
-4783	1	1	1	1	0.24430552642320008	-367.0077820563514	0.9999999999999999	83.4805205054768	C24H35NO4	[M + H]+	IPFUINKNWRNDQA	InChI=1S/C24H35NO4/c1-5-12-29-22-13-15(2)20-7-6-19(14-21(20)17(22)4)16(3)23(26)25-10-8-18(9-11-25)24(27)28/h13,16,18-19H,5-12,14H2,1-4H3,(H,27,28)	1-[2-(5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]piperidine-4-carboxylic acid	CCCOC1=C(C2=C(CCC(C2)C(C)C(=O)N3CCC(CC3)C(=O)O)C(=C1)C)C	4.5999999	3505195;7135375;7135376;25227519	COCONUT:(CNP0035714);PubChem:(3505195 7135375 7135376 25227519);SuperNatural:(SN00007895);ZINC bio:(ZINC04222618)	3153922	402.2648	770.6302343750001	9615_sirius_10284	10284
-4784	1	1	1	1	0.2442572623323719	-51.094144049512984	0.9999999999999999	138.6668320545465	C12H16O4	[M + H]+	AQZHZTTUVYQMIN	InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3	Acoramone	CC(=O)CC1=CC(=C(C=C1OC)OC)OC	1.78805852	3083746	COCONUT:(CNP0318649);HMDB:(32663);Natural Products:(UNPD78966);PubChem:(3083746);SuperNatural:(SN00292838);ZINC bio:(ZINC02558114);PubChem class - bio and metabolites;PubMed	19963978	225.11261	272.3157893371582	1604_sirius_1645	1645
-4785	1	1	1	1	0.2442350972579649	-301.7240309983051	0.9999999999999999	37.2046584023929	C16H18N2O4	[M + Na]+	ZYEHARXNNMRYAQ	InChI=1S/C16H18N2O4/c1-20-13-8-12(9-14(21-2)15(13)22-3)16(19)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H,18,19)	Oprea1_474212	COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=NC=C2	1.8143065	199083	PubChem class - safety and toxic;PubChem:(199083);PubMed	67108930	325.11672	411.171875	3440_sirius_3553	3553
-4786	1	1	2	2	0.24415929018248358	-19.155903529510617	0.9999999999999999	60.105676024479415	C21H20O12	[M + H]+	OVSQVDMCBVZWGM	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2	Hirsutrin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.400000006	5742688;5280804;5281643;5318390;5318574;5320845;5378597;6455156;10813969;12304321;12304322;12304323;12304324;12304327;12304330;12304331;11557027;11751616;11968606;22524459;25079947;25203368;24211968;44259091;44259136;45933929;46781931;51521831;51538333;51402807;57497930;60093724;59557448;68866016;69916445;68318041;67964649;71718904;73897337;90657624;92218159;89718967;93090065;94005022;102386402;130304727;134508329;132033982;133568467	HMDB:(30775 37362 126559);PubChem class - food;SuperNatural:(SN00160727 SN00011456 SN00006901 SN00020212 SN00011096 SN00020211 SN00384893 SN00011455 SN00159677 SN00011454 SN00006146 SN00312968 SN00020210 SN00011095 SN00011098 SN00380484 SN00160321 SN00225995 SN00162028 SN00011097);ZINC bio:(ZINC03973253 ZINC04096845 ZINC04349341 ZINC04349354 ZINC04349359 ZINC04349372 ZINC05004611 ZINC05004612 ZINC05004613 ZINC13424725 ZINC13424726 ZINC13424727 ZINC14951118 ZINC21992895);additional;MeSH:(5280804 5281643 5378597 10813969 12304323 25203368 45933929 90657624);Plantcyc:(CPD-13509 CPD1F-437);PubMed;NORMAN:(NS00003276);COCONUT:(CNP0180599 CNP0367137 CNP0417515);KNApSAcK:(5371);Natural Products:(UNPD30980 UNPD127168 UNPD129797 UNPD58928 UNPD120855 UNPD138219 UNPD188804 UNPD73469 UNPD141569 UNPD75597 UNPD215215 UNPD34825 UNPD67874 UNPD20150);PubChem:(5742688 5280804 5281643 5318390 5318574 5320845 5378597 6455156 10813969 12304321 12304322 12304323 12304324 12304327 12304330 12304331 11557027 11751616 11968606 22524459 25079947 25203368 24211968 44259091 44259136 45933929 46781931 51521831 51538333 51402807 57497930 60093724 59557448 68866016 69916445 68318041 67964649 71718904 73897337 90657624 92218159 89718967 93090065 94005022 102386402 130304727 134508329 132033982 133568467);YMDB Mine;CHEBI:(68352 144437 67486);PubChem class - bio and metabolites;KEGG:(C10073 C05623);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-13435 CPD-13509 CPD1F-437)	34615519614	465.10361	279.88265624999997	1717_sirius_1761	1761
-4787	1	1	1	1	0.24415585993616118	-81.24300643017777	0.9999999999999999	92.37969662046484	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09677	430.80541015625	3611_sirius_3728	3728
-4788	1	1	1	4	0.24410740128592676	-424.96628591658464	0.37035175879396987	78.64988111165152	C25H31NO11	[M + H]+	FWQZWKQALMIFIJ	InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/p+1	null	CC(C(=O)O)[N+]1=CC=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C	0.400000006	73603958;73603959;76335389;76335390;102131262	COCONUT:(CNP0089043);Natural Products:(UNPD230174);PubChem:(73603958 73603959 76335389 76335390 102131262);PubMed	2129986	522.19756	355.4425	2815_sirius_2898	2898
-4789	1	1	3	3	0.24409189057424466	-72.09808586585147	0.9999999999999999	74.07291162939336	C18H33NO3	[M - H2O + H]+	ZQAYHOXXVBVXPZ	InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)	N-Myristoyl-DL-homoserine lactone	CCCCCCCCCCCCCC(=O)NC1CCOC1=O	5.9000001	4534674;58122267;98125839	COCONUT:(CNP0221098);Natural Products:(UNPD7601);PubChem:(4534674 58122267 98125839);SuperNatural:(SN00239865);additional;Training Set	3719170	294.24349	800.201875	9951_sirius_10658	10658
-4790	1	1	1	1	0.2440815868579783	-519.522625353772	0.9999999999999999	124.54537481254029	C27H37NO9	[M + H]+	DKVKLDLZLZPOQA	InChI=1S/C27H37NO9/c1-25-9-7-16(29)11-15(25)3-4-17-18-8-10-27(36,26(18,2)12-19(30)24(17)25)20(31)14-37-23(35)6-5-21(32)28-13-22(33)34/h11,17-19,24,30,36H,3-10,12-14H2,1-2H3,(H,28,32)(H,33,34)	N-{4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}glycine	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCC(=O)O)O)C)O	1.40070677	3703617;16403143;26879617;99570686;99570687;124836151;124836152;124897511;124897512;135639364	COCONUT:(CNP0048530 CNP0386985);PubChem:(3703617 16403143 26879617 99570686 99570687 124836151 124836152 124897511 124897512 135639364);SuperNatural:(SN00109138);ZINC bio:(ZINC70697887)	3153922	520.25402	635.246875	7193_sirius_7619	7619
-4791	1	1	1	1	0.24404963879422595	-181.44633696091884	0.9999999999999999	60.02293957032107	C14H17NO4	[M + Na]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	286.10558	360.52213897705076	2883_sirius_2968	2968
-4792	1	3	1	3	0.24399836696102079	-219.55018222851965	0.02261306532663317	177.71917143288113	C14H21N5O5	[M + H]+	OKVIKCVDMTZFFJ	InChI=1S/C14H21N5O5/c1-2-3-4-23-12-8-11(17-14(15)18-12)19(6-16-8)13-10(22)9(21)7(5-20)24-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)	O(6)-Butylguanosine	CCCCOC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N	-0.190400943	133940;14377368;121235268	MeSH:(133940);PubChem:(133940 14377368 121235268);PubMed	70	340.16281	673.125	7928_sirius_8423	8423
-4793	1	1	1	1	0.2439137219047639	-126.69898740094835	0.9999999999999999	53.06755280944569	C17H13NO4	[M + H]+	QKAHURDEAZTVNH	InChI=1S/C17H13NO4/c1-21-12-5-3-4-8-9(12)6-11-14-10(17(20)18-11)7-13(22-2)16(19)15(8)14/h3-7,19H,1-2H3,(H,18,20)	null	COC1=CC=CC2=C3C4=C(C=C21)NC(=O)C4=CC(=C3O)OC	2.9000001	5317823	COCONUT:(CNP0343595);KNApSAcK:(28314);Natural Products:(UNPD144896);PubChem:(5317823);SuperNatural:(SN00159210)	3178514	296.09247	582.925	6080_sirius_6409	6409
-4794	1	1	2	2	0.24389643617363774	-77.80749636704999	0.9999999999999999	253.2957168552869	C15H22O5	[M - H2O + H]+	XIVFQYWMMJWUCD	InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)	neophaseic acid	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)O)C)O	0.899999976	14160513;11988272;11988273;11403405;57003461;91750628;91750631;102004477;102058208;102058209;101212878;102597458;121594848;124680499;129008854;129316983;131752416;138319162;138319163	HMDB:(38660 38661);SuperNatural:(SN00325967 SN00268258 SN00233902);additional;Plantcyc:(CPD-7726);PubMed;COCONUT:(CNP0156795 CNP0289923);KNApSAcK:(33819);Natural Products:(UNPD3124 UNPD184028 UNPD30216 UNPD180945);PubChem:(14160513 11988272 11988273 11403405 57003461 91750628 91750631 102004477 102058208 102058209 101212878 102597458 121594848 124680499 129008854 129316983 131752416 138319162 138319163);CHEBI:(23926 23757);PubChem class - bio and metabolites;KEGG:(C15971);Training Set;Biocyc:(CPD-7726)	20629882	265.14372	208.61106193009763	920_sirius_946	946
-4795	1	1	1	1	0.24388512118898353	-43.863222559421516	0.9999999999999999	112.58655331719751	C22H28O6	[M - H2O + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	371.18586	497.5346875	4528_sirius_4703	4703
-4796	1	1	2	2	0.24387373516376237	-106.55919996856217	0.9999999999999999	82.66467145754918	C19H18O4	[M + H3N + H]+	DYNSHZSTGTZIJZ	InChI=1S/C19H18O4/c1-12(2)8-9-22-14-5-7-16-15-6-4-13(21-3)10-17(15)19(20)23-18(16)11-14/h4-8,10-11H,9H2,1-3H3	Oprea1_618039	CC(=CCOC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)C(=O)O2)C	4.5	905069	COCONUT:(CNP0369743);PubChem:(905069);SuperNatural:(SN00045765);ZINC bio:(ZINC00486207)	3153922	328.15504	554.1092758178711	5553_sirius_5821	5821
-4797	1	1	2	2	0.24385092249262388	-92.01927309083109	0.9999999999999999	88.8893188596254	C12H20O10	[M - H2O + H]+	GLEFGUONDOLGII	InChI=1S/C12H20O10/c13-1-4-6(16)8(18)9-11(19-4)22-12(3-15)10(20-9)7(17)5(2-14)21-12/h4-11,13-18H,1-3H2	2,3''-Anhydrosucrose	C(C1C(C(C2C(O1)OC3(C(O2)C(C(O3)CO)O)CO)O)O)O	-3.4000001	195676	MeSH:(195676);PubChem:(195676);PubMed	70	307.10299	404.134375	3382_sirius_3493	3493
-4798	1	1	1	1	0.24383306501160032	-231.26902450720357	0.9999999999999999	80.3227298040488	C16H21NO2	[M + H]+	OITWUAYOICOFTF	InChI=1S/C16H21NO2/c18-15(17-10-4-5-11-17)16(8-12-19-13-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2	Oprea1_430582	C1CCN(C1)C(=O)C2(CCOCC2)C3=CC=CC=C3	2.0	744323	COCONUT:(CNP0338421);PubChem:(744323);SuperNatural:(SN00043801);ZINC bio:(ZINC00184993)	3153922	260.1647	653.9100000000001	7533_sirius_7987	7987
-4799	1	1	1	1	0.24379457244570943	-295.11376976646216	0.9999999999999999	46.03653340629361	C20H27NO7	[M + H]+	WMKIQPAVTRWYKZ	InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)	null	CC1C(CC(C(O1)OC(C)CCC=CC(=O)NC2=CC=C(C=C2)C(=O)O)O)O	1.29999995	71528943;78099903;86289660;90448378;118900241;132282379	COCONUT:(CNP0261422);PubChem:(71528943 78099903 86289660 90448378 118900241 132282379);CHEBI:(78834 139713)	2097186	394.18665	355.81891845703126	2823_sirius_2906	2906
-4800	1	1	1	1	0.243733569499094	-73.72451748770334	0.9994974874371858	13.26405754846695	C21H36O11	[M + Na]+	SFDNWSCFCRWISC	InChI=1S/C21H36O11/c1-19(2)10-4-5-20(3,32-19)12(6-10)31-17-15(25)14(24)13(23)11(30-17)7-28-18-16(26)21(27,8-22)9-29-18/h10-18,22-27H,4-9H2,1-3H3	null	CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C)C	-2.20000005	10504322	COCONUT:(CNP0320722);Natural Products:(UNPD6099);PubChem:(10504322);SuperNatural:(SN00242109)	3178498	487.21546	314.80609375000006	2272_sirius_2335	2335
-4801	1	2	1	1	0.243677614215918	-122.4902457065458	0.9999999999999999	111.22732246586682	C19H30O10	[M + H3N + H]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	436.21848	370.6125176715851	3007_sirius_3095	3095
-4802	1	1	1	1	0.24364815110721003	-159.41884196389412	0.9999999999999999	56.42616941431422	C18H37NO8	[M + H]+	ABLRAGJKLQYRRX	InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2	(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol	C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O	-1.39999998	11773821	COCONUT:(CNP0114317);Natural Products:(UNPD4985);PubChem:(11773821);SuperNatural:(SN00299658);PubMed	3178562	396.25993	211.1146875	936_sirius_962	962
-4803	1	1	1	1	0.24342612073045558	-82.88793780180941	0.9999999999999999	37.4174617933015	C19H23NO4	[M + H]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	330.17066	211.61	937_sirius_963	963
-4804	1	1	1	2	0.24341666412505644	-350.4897177271122	0.8984924623115578	39.00870451666825	C16H22N2O9	[M + H]+	SYBDIVKHFDAAJV	InChI=1S/C16H22N2O9/c17-7(15(24)25)4-8(20)6-2-1-3-9(11(6)18)26-16-14(23)13(22)12(21)10(5-19)27-16/h1-3,7,10,12-14,16,19,21-23H,4-5,17-18H2,(H,24,25)	3-[3-(|A-D-Glucosyloxy)anthraniloyl]alanine	C1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)N)C(=O)CC(C(=O)O)N	-4.30000019	10960012;14657457;14657458;54330588;53374010;53374117;96364416	COCONUT:(CNP0345359);Natural Products:(UNPD193820);PubChem:(10960012 14657457 14657458 54330588 53374010 53374117 96364416);SuperNatural:(SN00282387);ZINC bio:(ZINC14486265 ZINC14486269);PubMed	3186754	387.14065	75.570625	455_sirius_465	465
-4805	1	1	2	2	0.24333798213330576	-127.70919457300579	0.9999999999999999	55.4343925648725	C13H15NO3	[M + H]+	WXPXDXDHJYRETJ	InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)	5-oxo-1-phenethylpyrrolidine-3-carboxylate	C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O	0.899999976	207650;776764;776766;3621559;6942095;6942096	PubChem class - safety and toxic;PubChem:(207650 776764 776766 3621559 6942095 6942096);PubMed;CHEBI:(105784)	67108962	234.11272	348.04859252929685	2724_sirius_2804	2804
-4806	1	1	1	1	0.24326174162683661	-391.5417657404422	0.9934673366834171	45.22142871531898	C23H29NO10	[M + H]+	FNYPZWBJPFEVFN	InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1	Lonijaposide I	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO	-0.800000012	56598336;56598337	COCONUT:(CNP0085286);Natural Products:(UNPD209928);PubChem:(56598336 56598337);PubMed;CHEBI:(69647)	2130018	480.1869	332.37812499999995	2510_sirius_2584	2584
-4807	1	1	1	2	0.2432010838834135	-131.62922140380263	0.8633165829145728	20.363109329353087	C11H8N2O3	[M + Na]+	RJAJHSYADHZMNA	InChI=1S/C11H8N2O3/c14-9-6-7-12-11(16)13(9)10(15)8-4-2-1-3-5-8/h1-7H,(H,12,16)	3-Benzoyluracil	C1=CC=C(C=C1)C(=O)N2C(=O)C=CNC2=O	0.600000024	569513	COCONUT:(CNP0205145);Natural Products:(UNPD4325);PubChem:(569513);PubMed;ZINC bio:(ZINC03111560)	2138178	239.04316	262.631533203125	1460_sirius_1498	1498
-4808	1	1	1	2	0.24318732676451227	-341.942684291098	0.7407035175879396	20.5084274577128	C33H47NO9	[M + Na]+	WXQMJWAPTHUPHW	InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3	Neojiangyouaconitine	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC)OC)OC)COC	1.20000005	196801;5320093;24893280;45114350;60155505;70690648;78358553;102146803;122361895	COCONUT:(CNP0060137 CNP0092720);PubChem:(196801 5320093 24893280 45114350 60155505 70690648 78358553 102146803 122361895);SuperNatural:(SN00167840);CHEBI:(132635);MeSH:(45114350 70690648 78358553);PubMed	3145830	624.31277	644.91625	7386_sirius_7832	7832
-4809	1	1	2	2	0.24316954690406342	-61.74768721421346	0.9999999999999999	146.69880704166505	C20H24O6	[M - H2O + H]+	DGYASNDHNSXGSL	InChI=1S/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3	null	CC1C(OC(C1(C)O)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	2.5	23817935;51723026;51723027;51723028;51723029;124871208;124871209	COCONUT:(CNP0234919);PubChem:(23817935 51723026 51723027 51723028 51723029 124871208 124871209);SuperNatural:(SN00038490 SN00038488 SN00038491 SN00038489);ZINC bio:(ZINC36378858 ZINC36378859 ZINC36378860 ZINC36378861);additional;Training Set	3694594	343.15446	575.4109765625	5917_sirius_6221	6221
-4810	1	1	1	1	0.24309373715583138	-54.64984793146094	0.04924623115577889	29.7928648173024	C21H30O12	[M + Na]+	JSQKCXPOJUGOCX	InChI=1S/C21H30O12/c1-2-3-9-4-5-11(10(23)6-9)31-21-19(29)17(27)15(25)13(33-21)8-30-20-18(28)16(26)14(24)12(7-22)32-20/h2,4-6,12-29H,1,3,7-8H2	null	C=CCC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	-1.70000005	45359647	COCONUT:(CNP0336268);PubChem:(45359647);SuperNatural:(SN00040129);ZINC bio:(ZINC67910611);additional	3678210	497.16334	355.5346875	2820_sirius_2903	2903
-4811	1	2	1	2	0.2430753417064303	-424.49196442690067	0.9949748743718594	46.01000944789679	C33H47NO8	[M + H]+	FMMJXXGCEYKVKQ	InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3	null	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)COC	2.70000005	20055705;101425677	COCONUT:(CNP0391928);Natural Products:(UNPD185107);PubChem:(20055705 101425677);SuperNatural:(SN00333893)	3178498	586.33828	521.2775	4899_sirius_5104	5104
-4812	1	1	1	1	0.24303340611616334	-293.8023406548095	0.9999999999999999	57.44742894840088	C21H31NO3	[M + H]+	MHYQHWLKERVOMZ	InChI=1S/C21H31NO3/c1-24-19-11-10-17(13-20(19)25-2)21(23)18-9-6-12-22(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3	null	COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC	4.4000001	44629413	PubChem:(44629413);PubMed;CHEBI:(91664)	98	346.23819	643.84625	7359_sirius_7805	7805
-4813	1	1	1	1	0.2430051158123647	-209.89563007705218	0.9959798994974874	92.30878646959819	C18H21NO4	[M + K]+	ZTYFYHPELCCIEN	InChI=1S/C18H21NO4/c1-13(20)18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)	null	CC(=O)C(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.70000005	24763250;24763328;101838332	COCONUT:(CNP0155256);MeSH:(24763250 101838332);PubChem:(24763250 24763328 101838332);PubMed	2097222	354.11061	642.905498046875	7342_sirius_7788	7788
-4814	1	1	1	1	0.2429942450355377	-137.46714399420102	0.9999999999999999	70.85360744433216	C36H40N2O6	[M + H]+	QFSZYBIYCZLMMS	InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7	5.5999999	15508395;131751972	COCONUT:(CNP0197790);HMDB:(36361);Natural Products:(UNPD154095);PubChem:(15508395 131751972);SuperNatural:(SN00403278);PubChem class - bio and metabolites	19955722	597.2966	725.542578125	9008_sirius_9621	9621
-4815	1	1	1	1	0.24299210586096537	-479.2383938009293	0.9944723618090453	48.76757984356847	C38H46N2O6	[M + H]+	OMGQCNNMUOGPBW	InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2	Piperchabamide H	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7	7.0	46228146	COCONUT:(CNP0128542);Natural Products:(UNPD57073);PubChem:(46228146);SuperNatural:(SN00386688);PubMed	3178562	627.34361	840.474375	10425_sirius_11168	11168
-4816	1	1	3	3	0.2428735437048295	-34.29233931770663	0.9999999999999999	63.6158970464645	C20H26O6	[M - H2O + H]+	PUETUDUXMCLALY	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3	ACMC-20fagw	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	2.5	65373;586372;6336781;11552274;11646293;13391412;71752174;71752175;102217105;131699063;132472223	HMDB:(13692);SuperNatural:(SN00020915 SN00020916 SN00002700);ZINC bio:(ZINC02020114 ZINC14694365 ZINC14694366);additional;MeSH:(65373);Plantcyc:(CPD-8909 CPD-8910);PubMed;NORMAN:(NS00028683);COCONUT:(CNP0275039 CNP0283362);KNApSAcK:(604);Natural Products:(UNPD154569 UNPD24219 UNPD160285);PubChem:(65373 586372 6336781 11552274 11646293 13391412 71752174 71752175 102217105 131699063 132472223);CHEBI:(67247 65004);PubChem class - bio and metabolites;KEGG:(C18167 C20456);Training Set;PubChem class - drug;Biocyc:(CPD-8909 CPD-8910)	54454654	345.17011	318.2076171875	2315_sirius_2382	2382
-4817	1	1	1	1	0.24281335270165982	-87.75251512610433	0.9999999999999999	35.52187099734394	C15H14N2O3	[M + H]+	UNZSJPQQAXWHGN	InChI=1S/C15H14N2O3/c1-20-13-9-7-12(8-10-13)15(19)17-16-14(18)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,18)(H,17,19)	n''-benzoyl-4-methoxybenzohydrazide	COC1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CC=C2	2.33294463	258695	PubChem class - safety and toxic;PubChem:(258695);PubMed	67108930	271.10835	341.11375	2633_sirius_2712	2712
-4818	1	1	1	1	0.24275516153583288	-98.16094692055381	0.9999999999999999	121.44626767178609	C13H12O2	[M + H]+	GGWCZBGAIGGTDA	InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3	6-methoxy-2-acetonaphthalene	CC(=O)C1=CC2=C(C=C1)C=C(C=C2)OC	2.68674254	77506	NORMAN:(NS00002084);COCONUT:(CNP0262867);PubChem:(77506);SuperNatural:(SN00117570);ZINC bio:(ZINC00164714);PubChem class - safety and toxic;PubMed	70524994	201.0911	629.642041015625	7087_sirius_7497	7497
-4819	1	1	3	3	0.24271680686048688	-99.10814895219927	0.9999999999999999	175.0910351045362	C25H36O3	[M - H4O2 + H]+	KWZUECIPBRPVAL	InChI=1S/C25H36O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-20H,6,8-13H2,1-5H3	(1S,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde	CC1(CCCC2(C1CCC3(C2CC(=O)C4(C3CC=C(C4C=O)C=O)C)C)C)C	5.0999999	21574233;23425747;46882940;102597522;102597527	COCONUT:(CNP0288779);Natural Products:(UNPD96751 UNPD19893);PubChem:(21574233 23425747 46882940 102597522 102597527);SuperNatural:(SN00294678 SN00404014);PubMed	3178562	349.25278	821.9725000000001	10212_sirius_10943	10943
-4820	1	1	1	1	0.2426346345508633	-167.694046090212	0.9999999999999999	116.86436836835608	C16H18N2O2	[M + H]+	YVYKCBBUIXNBDT	InChI=1S/C16H18N2O2/c1-12(19)18-14-8-9-16(20-2)15(10-14)17-11-13-6-4-3-5-7-13/h3-10,17H,11H2,1-2H3,(H,18,19)	3-Acetylamino-6-methoxy-N-benzylaniline	CC(=O)NC1=CC(=C(C=C1)OC)NCC2=CC=CC=C2	2.74443769	104137	PubChem:(104137);NORMAN:(NS00032469)	262146	271.14452	608.20748046875	6577_sirius_6945	6945
-4821	1	1	1	1	0.242586666205824	-117.33946521305924	0.9999999999999999	170.21160576459775	C20H20O5	[M + H]+	SOLJFAQVSWXZEQ	InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3	Burchellin	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	3.79999995	100199;5315555;10903924;14132422;14132423;10308799;21722980;101663187;101663188;129317304;129317328;134715086	COCONUT:(CNP0209305);KNApSAcK:(41404);Natural Products:(UNPD166055 UNPD170222 UNPD103538 UNPD50749 UNPD103343 UNPD141758);PubChem:(100199 5315555 10903924 14132422 14132423 10308799 21722980 101663187 101663188 129317304 129317328 134715086);SuperNatural:(SN00318904 SN00156276 SN00143321 SN00380587 SN00157514 SN00376904 SN00400230);CHEBI:(132650);additional;MeSH:(100199 10308799 10903924 129317304);Training Set;PubMed	3719286	341.13889	684.5557421875001	8192_sirius_8727	8727
-4822	1	1	1	1	0.24257241384543526	-157.97398461845958	0.9999999999999999	104.61489061431543	C34H38N2O6	[M + K]+	ZUHSRZLUGOUPFT	InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2	[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.19999981	11319094;10438004;70693856	COCONUT:(CNP0208324);Natural Products:(UNPD216216 UNPD147375);PubChem:(11319094 10438004 70693856);SuperNatural:(SN00276332);PubMed	3178562	609.2369	741.7865625	9242_sirius_9877	9877
-4823	1	1	1	1	0.242566348287416	-469.0187999299804	0.9974874371859296	63.13273354933553	C24H40N2O2S2	[M + H]+	CINOACUWPXQJTR	InChI=1S/C24H40N2O2S2/c1-25(2)17-21-11-13-23(27-21)19-29-15-9-7-5-6-8-10-16-30-20-24-14-12-22(28-24)18-26(3)4/h11-14H,5-10,15-20H2,1-4H3	5,5''-(1,8-Octanediylbis(thiomethylene))bis(N,N-dimethyl-2-furanmethanamine)	CN(C)CC1=CC=C(O1)CSCCCCCCCCSCC2=CC=C(O2)CN(C)C	5.0	3071777	PubChem class - safety and toxic;PubChem:(3071777);PubMed	67108930	453.26113	866.2149999999999	10785_sirius_11556	11556
-4824	1	3	1	7	0.24250532293082655	-586.3975842571806	0.07286432160804021	39.37154447322409	C23H27N9O4	[M + H]+	IFMCHYUDLRXNAO	InChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28)	Oprea1_053659	CC1=CC=C(C=C1)CN2C3=C(N=C2OCC4=NC(=NC(=N4)N5CCOCC5)N)N(C(=O)N(C3=O)C)C	1.10000002	1272752	PubChem:(1272752);COCONUT:(CNP0010046)	2097154	494.22363	232.52375	1139_sirius_1170	1170
-4825	1	1	1	1	0.2424412229287438	-130.86409676002447	0.9999999999999999	35.514248771950875	C17H28O3	[M + H3N + H]+	ZEWGSHDZCDJZJF	InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3	ACMC-20mhiu	CCCCCCCC(C(CC#CC#CC(CC)O)O)O	3.5999999	130309;11778432;46872589	COCONUT:(CNP0243791);HMDB:(32675);Natural Products:(UNPD187535);PubChem:(130309 11778432 46872589);PubChem class - bio and metabolites;MeSH:(130309 11778432);PubMed	18907214	298.23842	774.5209369921683	9669_sirius_10339	10339
-4826	1	1	1	1	0.2424022961970142	-170.27567812665887	0.9999999999999999	53.67967294808956	C23H28O6	[M + H]+	IYHIDVFUEBFZJV	InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3	null	CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC	4.9000001	102056208	COCONUT:(CNP0176530);Natural Products:(UNPD123105);PubChem:(102056208);SuperNatural:(SN00238481)	3178498	401.1969	585.87125	6135_sirius_6467	6467
-4827	1	1	1	1	0.24239399202395273	-271.3996212225325	0.9914572864321609	93.0431872893792	C16H21NO6	[M + H]+	DUAIGLRNLPDQIN	InChI=1S/C16H21NO6/c1-4-22-16(19)23-14-12(20-2)9-11(10-13(14)21-3)15(18)17-7-5-6-8-17/h9-10H,4-8H2,1-3H3	2,6-dimethoxy-4-(pyrrolidin-1-ylcarbonyl)phenyl ethyl carbonate	CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCCC2)OC	2.29999995	15557	PubChem:(15557);PubChem class - safety and toxic	67108866	324.14468	367.27250000000004	2979_sirius_3067	3067
-4828	1	1	1	1	0.24237819625000706	-80.62990269550649	0.9999999999999999	109.1900507028981	C15H18O2	[M + H]+	JQICWKRTHOPTEO	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3	(8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one	CC1=C2CC3C(=C)CC=CC3(CC2OC1=O)C	2.5	5319039;12311272	COCONUT:(CNP0398713);KNApSAcK:(12897);Natural Products:(UNPD26184);PubChem:(5319039 12311272);SuperNatural:(SN00159477)	3178514	231.13831	644.0531640625001	7368_sirius_7814	7814
-4829	1	1	1	1	0.24215824237209865	-302.5423196990888	0.0	44.07898865400086	C6H7ClNO3P	[M + Na]+	KMMZQXVFKBCFRP	InChI=1S/C6H7ClNO3P/c7-5-1-3-6(4-2-5)8-12(9,10)11/h1-4H,(H3,8,9,10,11)	4-Chloroanilidophosphonic acid	C1=CC(=CC=C1NP(=O)(O)O)Cl	0.899999976	74687	PubChem:(74687);MeSH:(74687)	6	229.97505	69.53959095001221	361_sirius_369	369
-4830	1	2	1	1	0.2421302444944747	-427.83726944995664	0.993467336683417	12.637708749312024	C30H34N2O6	[M + Na]+	INAINLMJFHZGIO	InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33)	null	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC	6.80000019	45055303;75088220;92217373	PubChem:(45055303 75088220 92217373);PubChem class - safety and toxic	67108866	541.23168	494.0	4467_sirius_4636	4636
-4831	1	1	1	1	0.2420837659402348	-159.01351650437002	0.9999999999999999	120.24149363448325	C14H19NO	[M + H]+	PSOOKVRLQJHUPX	InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3	1-(1-benzyl-3-piperidinyl)ethanone	CC(=O)C1CCCN(C1)CC2=CC=CC=C2	1.89999998	21979008;96610405	PubChem:(21979008 96610405);PubChem class - bio and metabolites	16777218	218.15433	671.9649377441406	7914_sirius_8406	8406
-4832	1	1	1	1	0.24206352389429334	-148.3971123668393	0.9999999999999999	38.00227424655502	C17H17NO3	[M + H]+	SHCGJEMNCXKPBZ	InChI=1S/C17H17NO3/c1-20-14-9-10-16(21-2)15(12-14)18-17(19)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,18,19)	N-(2,5-dimethoxyphenyl)-3-phenylacrylamide	COC1=CC(=C(C=C1)OC)NC(=O)C=CC2=CC=CC=C2	3.0999999	1812140;969377;969378	PubChem:(1812140 969377 969378);PubChem class - safety and toxic	67108866	284.12893	239.49562500000002	1225_sirius_1257	1257
-4833	1	1	1	1	0.24195321770490086	-56.701511306655355	0.9999999999999999	175.5347301485885	C15H18O2	[M - H2O + H]+	ZTVSGQPHMUYCRS	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3	Atractylenolide I	CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C	3.0	5321018;14448072;11368212;92476921;91750166;122679475	COCONUT:(CNP0334087);KNApSAcK:(12889);PubChem:(5321018 14448072 11368212 92476921 91750166 122679475);SuperNatural:(SN00159473 SN00159472);ZINC bio:(ZINC15207341);MeSH:(5321018);KEGG:(C17885);Training Set;PubMed	3170646	213.12785	714.92923828125	8825_sirius_9417	9417
-4834	1	1	1	2	0.24194348153104336	-360.1209210418271	0.9452261306532663	46.29854959827426	C23H27NO11	[M + H]+	BSOLHSZWRMTETL	InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/p+1	Lonijaposide K	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CC(=O)O	-0.300000012	56598338;56599871	COCONUT:(CNP0085285);Natural Products:(UNPD214189);PubChem:(56598338 56599871);PubMed;CHEBI:(69649)	2130018	494.16637	244.329375	1245_sirius_1277	1277
-4835	1	1	1	1	0.24174457038248026	-28.143529549944105	0.9999999999999999	73.86931860617248	C21H20O12	[M + H]+	IDPMRJRWHIXCDU	InChI=1S/C21H20O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2	6-C-Glucosylquercetin	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O	-0.300000012	21676320;44223588;44259090;56670810;58253133;133556422	COCONUT:(CNP0237573);KNApSAcK:(6111);Natural Products:(UNPD147138);PubChem:(21676320 44223588 44259090 56670810 58253133 133556422);SuperNatural:(SN00029628);ZINC bio:(ZINC31164737);PubMed;KEGG Mine	8593121362	465.10325	272.165	1620_sirius_1662	1662
-4836	1	1	1	1	0.24169139102062617	-174.81266343971478	0.9999999999999999	95.27352489490906	C25H33NO11	[M + H]+	MTAVTRZTGFLKSC	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3	Deacetylipecoside	COC(=O)C1=COC(C(C1CC2C3=CC(=C(C=C3CCN2)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O	-0.300000012	441257;441259;5230518;25200454;25201999	PubChem:(441257 441259 5230518 25200454 25201999);CHEBI:(58091 58379 17286 18106);PubChem class - bio and metabolites;KEGG:(C07307 C07304);Plantcyc:(DEACETYLISOIPECOSIDE);PubMed;Biocyc:(DEACETYLISOIPECOSIDE DEACETYLIPECOSIDE)	16910690	524.21337	222.493125	1045_sirius_1075	1075
-4837	1	1	1	1	0.24165699512907654	-87.26469045694077	0.9999999999999999	99.26257906825909	C16H26O7	[M + H3N + H]+	FOONTNRMWNJWCL	InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)CO)O)O)O)(C)C	-0.800000012	57509330;76551288;95789921;98050833	COCONUT:(CNP0174014);HMDB:(33111);KNApSAcK:(39132);Natural Products:(UNPD95586 UNPD160082);PubChem:(57509330 76551288 95789921 98050833);SuperNatural:(SN00286036 SN00041529);ZINC bio:(ZINC72319970);additional;PubChem class - bio and metabolites;Training Set	20504602	348.20207	341.0825	2637_sirius_2716	2716
-4838	1	1	2	2	0.24154901910411508	-125.69349436149358	0.9999999999999999	127.99164360807411	C21H27NO5	[M - H2O + H]+	CVAPQIIHMCZOBK	InChI=1S/C21H27NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,22,23)	3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide	COC1=C(C=C(C=C1)CCC(=O)NCCC2=CC(=C(C=C2)OC)OC)OC	3.29999995	3549763	HMDB:(135465);PubChem class - safety and toxic;PubChem:(3549763);PubChem class - bio and metabolites	83886090	356.18585	708.93375	8633_sirius_9205	9205
-4839	1	1	1	1	0.24152159915309335	-612.7569581922136	0.011055276381909548	36.07442791439995	C15H21N5O9	[M + Na]+	ZOUNAJWXLVYCLF	InChI=1S/C15H21N5O9/c16-15-19-12-7(13(27)20-15)18-4(1-17-12)8(23)5(22)3-28-14-11(26)10(25)9(24)6(2-21)29-14/h1,5-6,8-11,14,21-26H,2-3H2,(H3,16,17,19,20,27)	null	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(COC3C(C(C(C(O3)CO)O)O)O)O)O	-4.02117014	""	COCONUT:(CNP0322725);Natural Products:(UNPD84394)	2129920	438.12239	510.990625	4679_sirius_4870	4870
-4840	1	1	1	1	0.24151463439901813	-296.2182020372854	0.9999999999999999	38.993745670951256	C26H35NO4	[M + H]+	ODWKEQAUZHUXKA	InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3	1-(3,4-dimethoxyphenyl)-N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]methanimine	CC1(CC(CCO1)C(CCN=CC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.69999981	4680820;7076910;7076911;7076912;7076913	COCONUT:(CNP0225335 CNP0259344);PubChem:(4680820 7076910 7076911 7076912 7076913);SuperNatural:(SN00067813 SN00067818 SN00067817 SN00067815);ZINC bio:(ZINC04026937 ZINC04026938 ZINC04026939 ZINC04026940)	3153922	426.26459	878.6459375000001	10935_sirius_11710	11710
-4841	1	1	1	1	0.2414654261977104	-124.41449115312443	0.9999999999999999	131.13262508438038	C20H22O3	[M + H]+	QUMLWZVIUQVCNJ	InChI=1S/C20H22O3/c1-5-7-15-9-11-17(21-3)19(13-15)23-20-14-16(8-6-2)10-12-18(20)22-4/h5-6,9-14H,1-2,7-8H2,3-4H3	null	COC1=C(C=C(C=C1)CC=C)OC2=C(C=CC(=C2)CC=C)OC	5.57631397	""	COCONUT:(CNP0362166);Natural Products:(UNPD227889)	2129920	311.16454	836.4834375	10380_sirius_11122	11122
-4842	1	1	1	1	0.24137800293565148	-280.7391683820995	0.0	13.380569890202338	C18H20N4O3	[M + H]+	QUYGNLUECKYNPW	InChI=1S/C18H20N4O3/c1-22(2)15-9-7-13(8-10-15)12-19-21-18(24)17(23)20-14-5-4-6-16(11-14)25-3/h4-12H,1-3H3,(H,20,23)(H,21,24)	N''-[(4-dimethylaminophenyl)methylideneamino]-N-(3-methoxyphenyl)oxamide	CN(C)C1=CC=C(C=C1)C=NNC(=O)C(=O)NC2=CC(=CC=C2)OC	2.5	3876266;5944264;9639869	PubChem:(3876266 5944264 9639869);PubChem class - safety and toxic	67108866	341.16119	282.63374999999996	1772_sirius_1818	1818
-4843	1	1	1	1	0.24134944751879578	-274.3137249884247	0.9999999999999999	82.71919525436991	C19H23NO4	[M + H]+	BOVXJVBRSGHPBH	InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)	Oprea1_003966	CC1=CC=C(C=C1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC	3.5	674912	COCONUT:(CNP0057494);Training Set;PubChem:(674912)	2113538	330.17061	569.6803430175781	5786_sirius_6079	6079
-4844	1	1	1	1	0.24128517094926413	-250.7496623920862	0.9718592964824121	48.49164978719155	C36H44O10	[M + H]+	OJGIDFVKZKCNNP	InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C	5.9000001	101032510;102157962	COCONUT:(CNP0247166);Natural Products:(UNPD108733);PubChem:(101032510 102157962);SuperNatural:(SN00299831)	3178498	637.30225	1006.2319588911726	12820_sirius_13828	13828
-4845	1	1	1	1	0.24102163601282695	-94.21200960434604	0.9999999999999999	79.88648430615957	C7H8O7	[M + H3N + H]+	KUKCUROTFRBUNU	InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)	3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid	C1=C(OC(C(C1O)O)C(=O)O)C(=O)O	-1.0	5316316;21578281;129682207	COCONUT:(CNP0120408 CNP0224946);HMDB:(31665);Natural Products:(UNPD5362);PubChem:(5316316 21578281 129682207);SuperNatural:(SN00158403);PubChem class - bio and metabolites;MeSH:(5316316 21578281);PubMed	19955790	222.0613	72.25340192259807	389_sirius_397	397
-4846	1	1	1	1	0.24102149248021656	-29.715928488815727	0.9994974874371858	36.06634172572387	C21H36O10	[M + Na]+	OKNPZRJNRSGKME	InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3	Neohancoside A	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C	-0.899999976	131802;10972371;17760119;23815399;73410547;90658762;101668473;101695745;133556244	HMDB:(30421);SuperNatural:(SN00159903 SN00393035 SN00314889 SN00365240 SN00028766);ZINC bio:(ZINC31158225);additional;MeSH:(131802 73410547);Plantcyc:(CPD-14732 CPD-14742);PubMed;COCONUT:(CNP0152385);Natural Products:(UNPD6965 UNPD45757 UNPD144049 UNPD74219 UNPD185607);PubChem:(131802 10972371 17760119 23815399 73410547 90658762 101668473 101695745 133556244);CHEBI:(139460);PubChem class - bio and metabolites;Biocyc:(CPD-14732 CPD-14742)	20621422	471.22045	413.475	3468_sirius_3582	3582
-4847	1	1	1	1	0.24101504968192441	-209.71829226747087	0.9999999999999999	36.054272430843454	C16H21NO4	[M + H]+	YHKFAYFIUKFOFG	InChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)	L-Tyrosine, N-acetyl-O-(3-methyl-2-butenyl)-	CC(=CCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)C)C	2.34435678	11652223;10402027	COCONUT:(CNP0110827);Natural Products:(UNPD33024);PubChem:(11652223 10402027);PubMed	2129986	292.15508	541.87208984375	5319_sirius_5558	5558
-4848	1	1	1	1	0.24099136640931415	-203.199804447913	0.9999999999999999	66.04704062438658	C18H17NO3	[M + H]+	VZRQWUCOQKDDBC	InChI=1S/C18H17NO3/c20-18(19-11-10-14-4-2-1-3-5-14)9-7-15-6-8-16-17(12-15)22-13-21-16/h1-9,12H,10-11,13H2,(H,19,20)	3-Benzo[1,3]dioxol-5-yl-N-phenethyl-acrylamide	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCC3=CC=CC=C3	3.55733919	692640;692642	COCONUT:(CNP0294987);Natural Products:(UNPD135386);PubChem:(692640 692642);SuperNatural:(SN00225274)	3178498	296.12865	617.681875	6769_sirius_7155	7155
-4849	1	1	3	3	0.24091036284667428	-88.97839805839817	0.9999999999999999	58.77182827728842	C20H20O6	[M - H4O2 + H]+	DQAKTWJMKAIIDV	InChI=1S/C20H20O6/c21-20(13-2-4-17-19(7-13)26-11-24-17)15-9-22-8-14(15)5-12-1-3-16-18(6-12)25-10-23-16/h1-4,6-7,14-15,20-21H,5,8-11H2	isocubebin	C1C(C(CO1)C(C2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5	2.79999995	45481962	COCONUT:(CNP0173761);Natural Products:(UNPD196785);PubChem:(45481962);SuperNatural:(SN00357178);PubMed	3178562	321.11298	656.8605854797363	7564_sirius_8018	8018
-4850	1	1	1	1	0.24090993016930015	-190.94828836816865	0.9999999999999999	39.63722851200057	C18H23NO4	[M + H]+	ZAHBSOCTGNBCSC	InChI=1S/C18H23NO4/c1-20-15-7-5-13(9-17(15)22-3)11-19-12-14-6-8-16(21-2)18(10-14)23-4/h5-10,19H,11-12H2,1-4H3	Oprea1_799628	COC1=C(C=C(C=C1)CNCC2=CC(=C(C=C2)OC)OC)OC	2.70000005	714966;4118288	COCONUT:(CNP0039628 CNP0351432);PubChem:(714966 4118288);SuperNatural:(SN00043288);ZINC bio:(ZINC00110894)	3153922	318.17071	522.1678759765625	4909_sirius_5115	5115
-4851	1	1	3	3	0.24077527470873478	-115.29841942072746	0.9999999999999999	67.36605277682236	C22H34O10	[M - H2O + H]+	DHBXLELJLORFNB	InChI=1S/C22H34O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h13-28H,3-4,9-12H2,1-2H3	null	CCCC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)O	-0.899999976	46830374	COCONUT:(CNP0390259);Natural Products:(UNPD189418);PubChem:(46830374)	2129922	441.21263	325.206083984375	2423_sirius_2495	2495
-4852	1	1	1	1	0.24077446396254035	-169.0702456811462	0.9999999999999999	63.51700276172042	C13H15NO3	[M + H]+	RDKGNARFDSVVBI	InChI=1S/C13H15NO3/c15-13(10-2-3-10)14-6-5-9-1-4-11-12(7-9)17-8-16-11/h1,4,7,10H,2-3,5-6,8H2,(H,14,15)	Oprea1_397588	C1CC1C(=O)NCCC2=CC3=C(C=C2)OCO3	2.16542172	861828	COCONUT:(CNP0166955);Natural Products:(UNPD59271);PubChem:(861828);SuperNatural:(SN00323849);ZINC bio:(ZINC00418019)	3186690	234.11292	340.2525	2619_sirius_2698	2698
-4853	1	1	1	1	0.2407120093356167	-151.36873844817814	0.0	14.8841874043963	C16H30N2O11	[M + H]+	AKLNVEONUQARCW	InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)	Epitope ID:118703	CC(=O)NC1C(C(C(OC1OC(C(CO)NC(=O)C)C(C(CO)O)O)CO)O)O	-5.19999981	9910322;44263850;91845899;91851302;100930843	COCONUT:(CNP0253001);Natural Products:(UNPD179674);PubChem:(9910322 44263850 91845899 91851302 100930843);SuperNatural:(SN00305874);CHEBI:(53484);PubMed	3178594	427.19042	327.34625000000005	2460_sirius_2532	2532
-4854	1	1	1	1	0.24069932200909103	-105.93791661652249	0.9999999999999999	54.461704137805526	C21H22O5	[M - H2O + H]+	BUWQOPHMYRXMLL	InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3	Ambcb5215686	COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	4.0	2272969;2272970;1381237;463904	NORMAN:(NS00009670);COCONUT:(CNP0192909);Natural Products:(UNPD189976);PubChem:(2272969 2272970 1381237 463904);SuperNatural:(SN00371542);PubMed	3440706	337.14393	676.355	8044_sirius_8557	8557
-4855	1	1	1	1	0.24064441326591696	-339.9527269344679	0.9999999999999999	65.7026149283509	C18H23NO7	[M + H]+	FJEJQSQCOOUCJJ	InChI=1S/C18H23NO7/c1-10(20)19-14-15-13(25-18(22-3)16(14)24-11(2)21)9-23-17(26-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)	methyl 2-o-acetyl-3-(acetylamino)-4,6-o-benzylidene-3-deoxyhexopyranoside	CC(=O)NC1C2C(COC(O2)C3=CC=CC=C3)OC(C1OC(=O)C)OC	0.400000006	291600;21672461;21672462;92254197;92254198;92254199;92254200;102104756;135020760	COCONUT:(CNP0335139);PubChem:(291600 21672461 21672462 92254197 92254198 92254199 92254200 102104756 135020760);PubMed	2097218	366.15487	453.1103076171875	3938_sirius_4071	4071
-4856	1	1	1	2	0.2406355508551541	-324.5658689940756	0.5070351758793971	67.8000444646519	C15H24N2O4	[M + K]+	GOBKGLPHMJOPGF	InChI=1S/C15H24N2O4/c1-4-20-15(19)17-13-7-5-6-8-14(13)21-10-12(18)9-16-11(2)3/h5-8,11-12,16,18H,4,9-10H2,1-3H3,(H,17,19)	ethyl {2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}carbamate	CCOC(=O)NC1=CC=CC=C1OCC(CNC(C)C)O	2.08781028	55175	PubChem:(55175);PubChem class - safety and toxic	67108866	335.13698	520.7377917464078	4882_sirius_5087	5087
-4857	1	1	1	1	0.24056983096360335	-1.122668319760016	0.9999999999999999	3070.3927118593306	C23H46NO7P	[M + H]+	PYVRVRFVLRNJLY	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)	1-18:1-lysoPE	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	2.5	9547071;9547072;25244076;58177709;71571631;74413339;101048331;101926648;123672547;124390050	HMDB:(11506);additional;Plantcyc:(CPD-8355);PubMed;Lipid:(LPE(18:1));COCONUT:(CNP0346650);PubChem:(9547071 9547072 25244076 58177709 71571631 74413339 101048331 101926648 123672547 124390050);CHEBI:(75168 74971 60287);PubChem class - bio and metabolites;YMDB:(1207);Training Set;Biocyc:(CPD-8355 SMA-0000030)	4314581098	480.3092	780.9905664062501	9755_sirius_10440	10440
-4858	1	1	1	6	0.24054667432982502	-293.31062833645774	0.670854271356784	37.69392602501544	C20H35NO11	[M + H]+	JNMPSQHYACAHGC	InChI=1S/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23)	N-[2-[2-(2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	CCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C	-1.70000005	3708399;16397492;95370703;95370704	COCONUT:(CNP0185416);PubChem:(3708399 16397492 95370703 95370704);SuperNatural:(SN00107236 SN00107237);ZINC bio:(ZINC70672060 ZINC70672062)	3153922	466.22879	75.575	452_sirius_462	462
-4859	1	1	1	1	0.24050880132735897	-154.68660516972108	0.9999999999999999	71.92714869200704	C20H23NO4	[M + H]+	MMDMTPSUPYIQCD	InChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3	Oprea1_319257	CCOC1=C(C=C2C(NCCC2=C1)C3=CC4=C(C=C3)OCO4)OCC	3.5	729170;729171;4531774;6929298;6929299	COCONUT:(CNP0318797);Training Set;PubChem:(729170 729171 4531774 6929298 6929299)	2113538	342.17029	632.7976562499999	7107_sirius_7520	7520
-4860	1	1	1	1	0.240439991649265	-2.785157129918948	0.9999999999999999	4086.520509208487	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52278	924.9199915695133	11584_sirius_12430	12430
-4861	1	1	1	1	0.24043627749574756	-173.29346783106777	0.9999999999999999	45.725883512118216	C12H19N3O6	[M + H]+	YRTWGZACASMEIB	InChI=1S/C12H19N3O6/c13-1-2-20-6-7-4-15(12(19)14-11(7)18)10-3-8(17)9(5-16)21-10/h4,8-10,16-17H,1-3,5-6,13H2,(H,14,18,19)	null	C1C(C(OC1N2C=C(C(=O)NC2=O)COCCN)CO)O	-2.59880686	21134384;57180109	PubChem:(21134384 57180109);CHEBI:(142164)	34	302.13524	62.2	190_sirius_198	198
-4862	1	1	1	1	0.2403805245451916	-108.71512034178079	0.9999999999999999	88.03945548917794	C11H8O4	[M + H]+	MZYWEENVJLHIQN	InChI=1S/C11H8O4/c1-14-8-3-2-4-9-10(8)11(13)7(5-12)6-15-9/h2-6H,1H3	null	COC1=CC=CC2=C1C(=O)C(=CO2)C=O	1.20000005	11252690	COCONUT:(CNP0051876);PubChem:(11252690);SuperNatural:(SN00030479);ZINC bio:(ZINC33495284);additional	3678210	205.04995	557.264140625	5594_sirius_5866	5866
-4863	1	1	1	1	0.2403356652331849	-423.34217711132015	0.9999999999999999	79.34930760885588	C26H39NO4	[M + H3N + H]+	MHXQPPSIBAHEII	InChI=1S/C26H39NO4/c1-26(2)19-15-23(26)22(8-6-4-5-7-9-25(29)30)24(16-19)27-17-20(28)14-18-10-12-21(31-3)13-11-18/h4,6,10-13,19-20,22-24,27-28H,5,7-9,14-17H2,1-3H3,(H,29,30)	9,10-Dimethylmethano-11,12-methano-16-(4-methoxyphenyl)-13,14-dihydro-13-aza-15-tetranorthromboxane A2	CC1(C2CC1C(C(C2)NCC(CC3=CC=C(C=C3)OC)O)CC=CCCCC(=O)O)C	2.4000001	6438839	MeSH:(6438839);PubChem:(6438839);PubMed	70	447.32209	812.3775	10102_sirius_10822	10822
-4864	1	1	1	1	0.24029569310531412	-233.96579738942762	0.9999999999999999	44.43423846958628	C15H16N2O4	[M + H]+	VADNTLNWICTOOR	InChI=1S/C15H16N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,14-15,17-21H,16H2,1H3	4-amino-8-(methylamino)-9,10-dihydroanthracene-1,5,9,10-tetrol	CNC1=C2C(C3=C(C=CC(=C3C(C2=C(C=C1)O)O)N)O)O	0.200000003	3022338	PubChem:(3022338);NORMAN:(NS00064217)	262146	289.11889	272.30312499999997	1634_sirius_1676	1676
-4865	1	1	1	3	0.2402718328894484	-275.0146779126025	0.8291457286432162	15.928962427218833	C25H24N4O4	[M + K]+	CNQOHTQEPNLYAH	InChI=1S/C25H24N4O4/c30-24(26-16-22-3-1-13-32-22)28-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)29-25(31)27-17-23-4-2-14-33-23/h1-14H,15-17H2,(H2,26,28,30)(H2,27,29,31)	Oprea1_358986	C1=COC(=C1)CNC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NCC4=CC=CO4	3.0	240062	PubChem class - safety and toxic;PubChem:(240062);PubMed	67108930	483.14243	667.2889843749999	7748_sirius_8217	8217
-4866	1	1	1	1	0.24025275055982603	-198.04223579999135	0.9999999999999999	69.65614551016971	C20H26O12	[M + Na]+	GHOGQABAVQDNFP	InChI=1S/C20H26O12/c21-8-12(23)13(7-15(24)25)31-20-19(29)18(28)17(27)14(32-20)9-30-16(26)6-3-10-1-4-11(22)5-2-10/h1-6,12-14,17-23,27-29H,7-9H2,(H,24,25)	null	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)O)C(CO)O)O)O)O)O	-2.0	102234277;102234278	COCONUT:(CNP0125117);Natural Products:(UNPD228313 UNPD215693);PubChem:(102234277 102234278)	2129922	481.13233	340.864140625	2627_sirius_2706	2706
-4867	1	1	1	1	0.24018193958459563	-372.69004692683984	0.9999999999999999	42.77386173842584	C29H32N2O5	[M + H]+	OLZQIITXGLOYDE	InChI=1S/C29H32N2O5/c1-17(2)10-11-35-25-9-8-22-18(3)23(29(34)36-28(22)19(25)4)13-27(33)30-14-20-12-21(16-30)24-6-5-7-26(32)31(24)15-20/h5-10,20-21H,11-16H2,1-4H3	null	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC=C(C)C)CC(=O)N3CC4CC(C3)C5=CC=CC(=O)N5C4	3.5	16406983;99885209	COCONUT:(CNP0338947);PubChem:(16406983 99885209);SuperNatural:(SN00081736);ZINC bio:(ZINC08877697);additional;Training Set;PubMed	3694658	489.23917	567.350703125	5757_sirius_6042	6042
-4868	1	1	1	1	0.24008143856532052	-287.0446241197315	0.9999999999999999	146.183155814615	C19H27NO4	[M + K]+	FYWTYUFMYUXCJL	InChI=1S/C19H27NO4/c1-4-18(22)20-12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-6,13H,4,7-12H2,1-3H3,(H,20,22)	null	CCC(=O)NCCC1(CCC(=O)CC1)C2=CC(=C(C=C2)OC)OC	3.00403285	""	COCONUT:(CNP0104516);Natural Products:(UNPD46698);SuperNatural:(SN00310339)	3178496	372.1572	556.52625	5587_sirius_5859	5859
-4869	1	2	1	4	0.24006890009509163	-413.8000569106251	0.05728643216080402	79.03624038000409	C18H31N5O3	[M + Na]+	ZDVAMNZVNAKAFM	InChI=1S/C18H31N5O3/c1-5-7-9-22(10-8-6-2)11-14(24)12-23-13-19-16-15(23)17(25)21(4)18(26)20(16)3/h13-14,24H,5-12H2,1-4H3	7-(3-(Dibutylamino)-2-hydroxypropyl)theophylline	CCCCN(CCCC)CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O	1.96703792	199810	PubChem:(199810);PubChem class - safety and toxic	67108866	388.23134	579.4530902099609	6003_sirius_6321	6321
-4870	1	1	1	1	0.24006523233943522	-180.25495804089638	0.9999999999999999	64.78606552556147	C13H12O2	[M + H]+	VTXLTXPNXYLCQD	InChI=1S/C13H12O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2	Diphenoxymethane	C1=CC=C(C=C1)OCOC2=CC=CC=C2	3.51771641	78183	NORMAN:(NS00031429);MeSH:(78183);PubChem:(78183);PubMed	262214	201.09118	666.11404296875	7761_sirius_8233	8233
-4871	1	1	1	1	0.2400085098788637	-240.38765828680016	0.9999999999999999	62.75476514815725	C18H23NO5	[M + H]+	JIFCUHLDAWXNNS	InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	2.0999999	6445050	PubChem:(6445050);PubChem class - safety and toxic	67108866	334.16532	484.2601098632813	4329_sirius_4489	4489
-4872	1	1	2	3	0.23999481030469566	-101.12199713778841	0.9964824120603015	54.623721408998236	C24H22O15	[M - H2O + H]+	KINRPSIUNULKSP	InChI=1S/C24H22O15/c25-9-2-1-8(3-10(9)26)13-4-11(27)18-14(37-13)5-12(28)23(20(18)33)39-24-22(35)21(34)19(32)15(38-24)7-36-17(31)6-16(29)30/h1-5,15,19,21-22,24-26,28,32-35H,6-7H2,(H,29,30)	null	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O	-0.47022453	""	COCONUT:(CNP0321071);Natural Products:(UNPD82215);SuperNatural:(SN00362966)	3178496	533.09283	302.42204711914064	2090_sirius_2147	2147
-4873	1	1	1	1	0.23991797387832944	-346.0706109883642	0.9999999999999999	30.055849990424196	C24H37NO3	[M + H]+	DMQDYOURJHSXEI	InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3	4-(Dihexylamino)-2-butynyl 2-methoxybenzoate	CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=CC=C1OC	6.5	3076210	PubChem:(3076210);PubChem class - safety and toxic	67108866	388.285	909.4981380462647	11360_sirius_12174	12174
-4874	1	1	1	1	0.2399165571117541	-230.95710575926887	0.9999999999999999	75.62858667955427	C15H14O11	[M + H3N + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	388.08818	154.24289062499997	605_sirius_619	619
-4875	1	1	1	1	0.23991335877967224	-201.43263391133152	0.9944723618090452	23.96098430285342	C17H31NO13	[M + H]+	WRWNSTBKFMQHDP	InChI=1S/C17H31NO13/c1-17(2,13(18)14(26)27)28-4-6-8(21)10(23)12(25)16(30-6)31-15-11(24)9(22)7(20)5(3-19)29-15/h5-13,15-16,19-25H,3-4,18H2,1-2H3,(H,26,27)	null	CC(C)(C(C(=O)O)N)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	-7.19999981	46178088	COCONUT:(CNP0221403);Natural Products:(UNPD100383);PubChem:(46178088)	2129922	458.18751	63.039375	228_sirius_236	236
-4876	1	1	1	1	0.23990997389814483	-229.1710794175449	0.9999999999999999	37.24851336890573	C23H28N2O	[M + H]+	SXTAHUUIDOMSPN	InChI=1S/C23H28N2O/c1-3-24-13-5-7-17-15-19(9-11-21(17)24)23(26)20-10-12-22-18(16-20)8-6-14-25(22)4-2/h9-12,15-16H,3-8,13-14H2,1-2H3	bis(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methanone	CCN1CCCC2=C1C=CC(=C2)C(=O)C3=CC4=C(C=C3)N(CCC4)CC	5.0	3018962	PubChem:(3018962);NORMAN:(NS00061329)	262146	349.2279	561.8299999999999	5684_sirius_5961	5961
-4877	1	1	1	1	0.23988533796000078	-137.62280600433573	0.9999999999999999	68.77434629275811	C11H17NO7	[M + H]+	FOSRVZARVZHBSO	InChI=1S/C11H17NO7/c12-2-1-6(3-13)5-18-11-10(17)9(16)8(15)7(4-14)19-11/h1,7-11,13-17H,3-5H2	Sutherlandin	C(C1C(C(C(C(O1)OCC(=CC#N)CO)O)O)O)O	-2.37032104	6442883	COCONUT:(CNP0220888);Natural Products:(UNPD104312);PubChem:(6442883)	2129922	276.10842	71.6846875	377_sirius_385	385
-4878	1	1	1	1	0.23988489401400867	-339.68539009367953	0.9999999999999999	77.57066583689277	C19H27NO4	[M + H]+	LNPAHLGTMZENQF	InChI=1S/C19H27NO4/c1-3-23-17(21)19(18(22)24-4-2,16-11-7-5-8-12-16)15-20-13-9-6-10-14-20/h5,7-8,11-12H,3-4,6,9-10,13-15H2,1-2H3	Fenil piperidinometil malonato dietilico	CCOC(=O)C(CN1CCCCC1)(C2=CC=CC=C2)C(=O)OCC	3.29999995	40745	PubChem:(40745);PubChem class - safety and toxic	67108866	334.20158	608.2572460937499	6581_sirius_6949	6949
-4879	1	1	2	2	0.2398673990887415	-110.04119245757192	0.9999999999999999	160.85414201693962	C21H26O7	[M - H2O + H]+	VHPGOJGVTLKOMR	InChI=1S/C21H26O7/c1-6-7-13-8-15(22)21(18(9-13)27-5)28-12(2)19(23)14-10-16(25-3)20(24)17(11-14)26-4/h6-12,19,22-24H,1-5H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)O)OC)O)O	3.49454808	""	COCONUT:(CNP0386332);Natural Products:(UNPD202889)	2129920	373.16545	593.3050000000001	6298_sirius_6641	6641
-4880	1	1	1	1	0.23985330403086272	-349.36057558572196	0.9999999999999999	42.184106828228934	C17H21NO6	[M + H3N + H]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	353.17102	520.7351721191407	4874_sirius_5078	5078
-4881	1	1	1	1	0.23982953156612857	-103.89944570750156	0.9999999999999999	132.16041435170823	C11H14O4	[M + H]+	LZFOPEXOUVTGJS	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3	bmse000612	COC1=CC(=CC(=C1O)OC)C=CCO	1.29999995	439703;5280507;10703933;10130521;16109946;23246982	HMDB:(13070);SuperNatural:(SN00257274 SN00017935);ZINC bio:(ZINC12418399);additional;MeSH:(5280507);Plantcyc:(SINAPYL-ALCOHOL);PubMed;COCONUT:(CNP0076257 CNP0179465);KNApSAcK:(34298);Natural Products:(UNPD14365 UNPD121517 UNPD222025);PubChem:(439703 5280507 10703933 10130521 16109946 23246982);CHEBI:(64557 28813);PubChem class - bio and metabolites;KEGG:(C02325);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPYL-ALCOHOL)	87746942	211.09689	303.15	2108_sirius_2165	2165
-4882	1	4	1	4	0.239783774959673	-205.71342165050288	0.0135678391959799	12.286564756479017	C19H21N5O	[M + Na]+	NZDNAXLFPOOOJE	InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)15-8-6-14(7-9-15)20-19(25)18-16-4-2-3-5-17(16)21-22-18/h2-9H,10-13H2,1H3,(H,20,25)(H,21,22)	N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=NNC4=CC=CC=C43	2.70000005	60143238	PubChem:(60143238);PubChem class - bio and metabolites	16777218	358.16281	441.18982421875	3764_sirius_3884	3884
-4883	1	1	1	1	0.23977650435845305	-152.86570506599674	0.9999999999999999	121.30641307172178	C16H23NO	[M + H]+	KYIJLDDXQWBNGX	InChI=1S/C16H23NO/c1-2-3-11-15(17-12-7-8-13-17)16(18)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3	null	CCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	4.0	102107923;121490929;121490930;122202591	NORMAN:(NS00018437);PubChem:(102107923 121490929 121490930 122202591);additional;MeSH:(102107923);Training Set;PubMed	802886	246.18517	723.3604768709558	8967_sirius_9578	9578
-4884	1	2	1	1	0.23971849295197897	-250.038746798435	0.9989949748743718	50.289859879577634	C15H26N2O3	[M + Na]+	XNBGKXDYQLGJOJ	InChI=1S/C15H26N2O3/c1-11(2)17-7-5-13-9-16(15(19)10-20-3)6-4-12(13)8-14(17)18/h11-13H,4-10H2,1-3H3	null	CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC	1.14771271	""	COCONUT:(CNP0024416);SuperNatural:(SN00021840)	3145728	305.18399	636.4375	7208_sirius_7638	7638
-4885	1	1	1	1	0.23962812009441753	-343.1544737304181	0.9999999999999999	89.68171262807674	C28H35NO3	[M + H]+	FAGHADWDEDDYSS	InChI=1S/C28H35NO3/c30-27(29-21-20-22-10-3-1-4-11-22)16-8-7-14-25-23(12-5-2-6-17-28(31)32)18-19-24-13-9-15-26(24)25/h1,3-5,7-8,10-12,14,16,18-19,23-26H,2,6,9,13,15,17,20-21H2,(H,29,30)(H,31,32)	Aplidic acid C	C1CC2C=CC(C(C2C1)C=CC=CC(=O)NCCC3=CC=CC=C3)C=CCCCC(=O)O	5.80000019	46882294	COCONUT:(CNP0265763);Natural Products:(UNPD189643 UNPD107626);PubChem:(46882294);SuperNatural:(SN00293261 SN00396238);PubMed	3178562	434.26947	877.00755859375	10920_sirius_11694	11694
-4886	1	1	1	1	0.23959971070951247	-80.4288608237567	0.0	31.46709686551857	C19H28O10	[M + Na]+	PGJYVMDPNVGNPV	InChI=1S/C19H28O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h2-5,7,12,15-25H,6,8-10H2,1H3	null	COC1=C(C=CC(=C1)C=CCO)OC(CO)COC2C(C(C(C(O2)CO)O)O)O	-1.29999995	101472567	COCONUT:(CNP0110397);Natural Products:(UNPD33991);PubChem:(101472567);SuperNatural:(SN00380457)	3178498	439.15806	225.1546517944336	1059_sirius_1089	1089
-4887	1	1	1	1	0.2395775891850184	-117.16714891089262	0.9999999999999999	114.03678503424949	C21H22O6	[M + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	371.14946	722.67921875	8955_sirius_9562	9562
-4888	1	1	1	1	0.2395703881046526	-45.62798130332089	0.9999999999999999	188.30928618686337	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09668	551.3175	5491_sirius_5749	5749
-4889	1	1	1	1	0.2393117139484659	-407.75622595861154	0.9999999999999999	80.11769338670533	C17H32O4	[M + Na]+	ARCRKLOZHGPFFJ	InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h5-6,16,18-19H,2-4,7-15H2,1H3	Monomyristolein	CCCCC=CCCCCCCCC(=O)OCC(CO)O	4.27037907	6453334;22247466;53657850;53301866;53480975;121225597;121225599	COCONUT:(CNP0027233);HMDB:(11562);PubChem:(6453334 22247466 53657850 53301866 53480975 121225597 121225599);SuperNatural:(SN00030474 SN00030473);YMDB Mine;ZINC bio:(ZINC32840885 ZINC32840887);PubChem class - bio and metabolites;MeSH:(6453334);PubMed	34379669582	323.22003	626.3862109375	6986_sirius_7391	7391
-4890	1	3	1	1	0.23929579959888567	-52.66494391725318	0.9999999999999999	49.80344885024928	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26076	203.79546875	883_sirius_908	908
-4891	1	1	1	1	0.23921391903344105	-9.681897430690094	0.9999999999999999	79.97498837754391	C21H20O10	[M + H]+	SGEWCQFRYRRZDC	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2	Vitexin	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	0.200000003	5280441;5315264;5378180;6604315;6713958;12313765;9910645;24211987;25245529;25245530;44257650;44257655;44257692;49791957;51521844;51521845;51402824;57464656;58076568;133567538;134766482;134828015	HMDB:(127129);SuperNatural:(SN00011128 SN00020229 SN00379752 SN00237059 SN00157287 SN00011127 SN00161124 SN00290526 SN00020230 SN00311655 SN00157288 SN00387386 SN00355945);ZINC bio:(ZINC04245683 ZINC04245684 ZINC04349745 ZINC04349749 ZINC13424746 ZINC13424747 ZINC43465475);additional;MeSH:(5280441);Plantcyc:(VITEXIN);PubMed;NORMAN:(NS00018314);COCONUT:(CNP0086309 CNP0190943 CNP0422146);KNApSAcK:(1110);Natural Products:(UNPD11594 UNPD15600 UNPD32283 UNPD38551 UNPD35541 UNPD138614 UNPD180973 UNPD46843 UNPD98055);PubChem:(5280441 5315264 5378180 6604315 6713958 12313765 9910645 24211987 25245529 25245530 44257650 44257655 44257692 49791957 51521844 51521845 51402824 57464656 58076568 133567538 134766482 134828015);CHEBI:(91693 57963 16954);PubChem class - bio and metabolites;KEGG:(C01460);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(VITEXIN)	121563518	433.11349	298.2489179830777	2046_sirius_2101	2101
-4892	1	1	2	2	0.2391818135987135	-156.10991421041675	0.9999999999999999	133.50136541310846	C10H21NO6	[M - H2O + H]+	CRYAIAMXDBHCTJ	InChI=1S/C10H21NO6/c1-2-3-4-11-10(17)9(16)8(15)7(14)6(13)5-12/h6-9,12-16H,2-5H2,1H3,(H,11,17)	N-Butyl-D-gluconamide	CCCCNC(=O)C(C(C(C(CO)O)O)O)O	-2.4000001	87607;4288263;7271984;7271985;7271986;92536855;99948229;99948231	PubChem:(87607 4288263 7271984 7271985 7271986 92536855 99948229 99948231);NORMAN:(NS00052148)	262146	234.1341	67.41375	306_sirius_314	314
-4893	1	1	1	1	0.23918090740517428	-174.28255502557013	0.04723618090452262	36.71480517246626	C20H24N2O4	[M + H]+	OAKNFWAXMSTFMB	InChI=1S/C20H24N2O4/c1-15-5-9-17(10-6-15)25-19(23)21-13-3-4-14-22-20(24)26-18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H,22,24)	null	CC1=CC=C(C=C1)OC(=O)NCCCCNC(=O)OC2=CC=C(C=C2)C	4.67483807	""	COCONUT:(CNP0045206);SuperNatural:(SN00140752)	3145728	357.18133	540.43625	5290_sirius_5526	5526
-4894	1	1	1	1	0.23908817437553126	-25.505884968020066	0.9999999999999999	63.32316325260018	C33H40O20	[M + H]+	RHFSUOFOSDZCQJ	InChI=1S/C33H40O20/c34-7-16-23(42)26(45)31(53-33-28(47)25(44)22(41)18(9-36)52-33)30(49-16)20-15(50-32-27(46)24(43)21(40)17(8-35)51-32)6-13(39)19-12(38)5-14(48-29(19)20)10-1-3-11(37)4-2-10/h1-6,16-18,21-28,30-37,39-47H,7-9H2	null	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O	-3.61737227	""	COCONUT:(CNP0119933);Natural Products:(UNPD223994)	2129920	757.21924	230.54994140625	1120_sirius_1150	1150
-4895	1	1	1	2	0.23881811457718402	-325.2458292865706	0.7788944723618091	38.25599014296143	C14H18N4O4	[M + Na]+	FYJKTYLNKCUCLP	InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)	6-hydroxy TMP	COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N	0.100000001	135956782;136242396;136242397	NORMAN:(NS00002045);EcoCyc Mine;PubChem:(135956782 136242396 136242397);CHEBI:(58969);KEGG Mine	25770065954	329.12232	360.718125	2887_sirius_2972	2972
-4896	1	1	1	1	0.23879228765317476	-150.96490684722576	0.9999999999999999	33.62703847676892	C17H17NO3	[M + H]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	284.1285	589.406787109375	6235_sirius_6573	6573
-4897	1	1	1	1	0.23878512663938986	-144.17321414271404	0.678391959798995	66.09792328733873	C13H10O8	[M + H]+	RCFLHUOOZRSCPO	InChI=1S/C13H10O8/c14-6-1-2-8(12(18)11(6)17)21-9-4-5(13(19)20)3-7(15)10(9)16/h1-4,14-18H,(H,19,20)	null	C1=CC(=C(C(=C1O)O)O)OC2=CC(=CC(=C2O)O)C(=O)O	1.20000005	15714543	COCONUT:(CNP0262228);Natural Products:(UNPD70227);PubChem:(15714543)	2129922	295.04563	273.07062500000006	1648_sirius_1690	1690
-4898	1	1	1	1	0.23871243534751188	-188.33481845715858	0.9999999999999999	123.5425872480287	C20H25NO6	[M + K]+	AKJIFZLYILOOGR	InChI=1S/C20H25NO6/c1-23-15-7-6-13(10-16(15)24-2)8-9-21-20(22)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)	N1-(3,4-dimethoxyphenethyl)-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	3.0	1755804	COCONUT:(CNP0360863);PubChem:(1755804);SuperNatural:(SN00054404);ZINC bio:(ZINC02099828)	3153922	414.13161	662.4725000000001	7628_sirius_8086	8086
-4899	1	1	1	1	0.2386165616740272	-39.62667710596226	0.9999999999999999	127.71038681670615	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17981	792.8340441707521	9919_sirius_10622	10622
-4900	1	1	1	1	0.23860576843763484	-146.3135705481542	0.9999999999999999	49.23364692768959	C19H15NO5	[M + H]+	VITQCDLNBVTCJS	InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3	null	COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC	3.0999999	21222	COCONUT:(CNP0081661 CNP0404535);Natural Products:(UNPD176830);PubChem:(21222);SuperNatural:(SN00335935);CHEBI:(2906);MeSH:(21222);KEGG:(C09343);PubChem class - safety and toxic;PubMed	70287718	338.10304	535.3804128652812	5173_sirius_5398	5398
-4901	1	1	1	1	0.23841020877942404	-57.64411724583187	0.9999999999999999	43.68651490055967	C19H32O8	[M + Na]+	QFTPTUOKFIIFJH	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3	(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one	CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.699999988	11269249;15690538;16196969;51520430;51520431;51520432;51520433;101140430;102094422;101367899;124899951;124899952;124899953;124899954;129416168;129602178;129602179	COCONUT:(CNP0189162);HMDB:(40614);KNApSAcK:(29682);Natural Products:(UNPD91831 UNPD230624 UNPD71596 UNPD178430);PubChem:(11269249 15690538 16196969 51520430 51520431 51520432 51520433 101140430 102094422 101367899 124899951 124899952 124899953 124899954 129416168 129602178 129602179);SuperNatural:(SN00019921 SN00036738 SN00260960 SN00250168 SN00036739 SN00019919 SN00036740 SN00036741 SN00019920 SN00019922 SN00374859);ZINC bio:(ZINC13333975 ZINC13333976 ZINC13333978 ZINC13333979 ZINC13660199 ZINC13660201 ZINC13660204 ZINC13660208);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	411.19955	339.0925	2600_sirius_2678	2678
-4902	1	1	1	1	0.23839687622806024	-186.122942922077	0.9999999999999999	87.30959708197334	C15H19NO5	[M + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	294.13411	1016.795	12907_sirius_13923	13923
-4903	1	1	1	1	0.23838083463898077	-48.10386830044862	0.9999999999999999	52.47996794690998	C23H48O6	[M + H3N + H]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	438.37948	1009.0540625	12838_sirius_13846	13846
-4904	1	1	1	1	0.23832964933811465	-36.81023593699362	0.9999999999999999	117.30225282804467	C45H76O10	[M + H3N + H]+	YNSRHGCGBFCDGK	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3	9,12,15-Octadecatrienoic acid, 3-(b-D-glucopyranosyloxy)-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]propyl ester, (9E,12E,15E)-	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	6535010;6535012;6479126;6479128;49839378;90657614;101267139;101267140;134781962	COCONUT:(CNP0208065);Natural Products:(UNPD126082);PubChem:(6535010 6535012 6479126 6479128 49839378 90657614 101267139 101267140 134781962);SuperNatural:(SN00345734);PubChem class - bio and metabolites;Plantcyc:(CPD-8167);PubMed;Biocyc:(CPD-8167)	20088898	794.57824	852.9799835205266	10569_sirius_11321	11321
-4905	1	1	1	1	0.23832466803691413	-122.55657293549912	0.9999999999999999	116.0553408569405	C19H16O4	[M + H]+	RMYCQPGRJOLBJY	InChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3	1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one	CC1=C(OC2=C1C=C(C=C2)CC(=O)C)C3=CC4=C(C=C3)OCO4	3.79999995	5319626	COCONUT:(CNP0197002);Natural Products:(UNPD128507);PubChem:(5319626)	2129922	309.11286	604.506875	6490_sirius_6846	6846
-4906	1	1	1	1	0.23832049952361187	-202.85956121767512	0.9999999999999999	65.15243854065011	C14H15NO4	[M + H]+	QJDSLDWVMCWWCO	InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)	6-phthalimido hexanoic acid	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)O	1.77630246	1575431;78185	NORMAN:(NS00009288);PubChem class - safety and toxic;PubChem:(1575431 78185);PubMed	67371074	262.10764	409.92296875	3429_sirius_3542	3542
-4907	1	1	1	1	0.23831620759428374	-284.04100608968577	0.9999999999999999	101.10924395973989	C21H37NO2S	[M + H]+	IRHWJIHROCGHDY	InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3	N-Tetradecyl-p-toluenesulphonamide	CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C	7.9000001	71067	PubChem:(71067);NORMAN:(NS00044195)	262146	368.26222	859.9971875	10688_sirius_11454	11454
-4908	1	1	1	1	0.23829276793945528	-237.64327167728567	0.9954773869346734	64.41763972664594	C13H15N5O5	[M + H]+	QUZQVVNSDQCAOL	InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)	4-demethylwyosine	CC1=CN2C(=O)C3=C(N=C2N1)N(C=N3)C4C(C(C(O4)CO)O)O	-0.999628067	477875;46875528	MeSH:(477875);PubChem:(477875 46875528);PubMed;CHEBI:(64313);Biocyc:(CPD-15386)	2150	322.11592	595.6129687499999	6321_sirius_6665	6665
-4909	1	1	1	1	0.2382903066757373	-173.37274222794065	0.9999999999999999	103.39561883195856	C13H17NO2	[M + H]+	TXIFNAIHABCDSX	InChI=1S/C13H17NO2/c1-4-11-7-5-6-9(2)13(11)14-12(16)8-10(3)15/h5-7H,4,8H2,1-3H3,(H,14,16)	N-(2-ethyl-6-methylphenyl)-3-oxobutanamide	CCC1=CC=CC(=C1NC(=O)CC(=O)C)C	2.66506863	3019014	PubChem:(3019014);NORMAN:(NS00060337)	262146	220.1336	428.47537200927735	3606_sirius_3723	3723
-4910	1	1	1	1	0.23825651053140132	-336.308593196025	0.9999999999999999	52.6909231646366	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17577	702.295625	8488_sirius_9049	9049
-4911	1	1	1	1	0.23819254003148568	-206.9775029076613	0.9999999999999999	81.40991452382792	C20H23NO5	[M + H]+	GWOYTLYMCAAZGT	InChI=1S/C20H23NO5/c22-18(21-10-9-20(24)8-2-1-3-15(20)12-21)13-25-16-6-4-14-5-7-19(23)26-17(14)11-16/h4-7,11,15,24H,1-3,8-10,12-13H2	7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]chromen-2-one	C1CCC2(CCN(CC2C1)C(=O)COC3=CC4=C(C=C3)C=CC(=O)O4)O	2.4000001	1766787;3749064;7001958;6571316;11875797	COCONUT:(CNP0274710);PubChem:(1766787 3749064 7001958 6571316 11875797);SuperNatural:(SN00071744);ZINC bio:(ZINC04073736);additional;Training Set;PubMed	3694658	358.16522	544.19125	5342_sirius_5582	5582
-4912	1	1	1	1	0.23804590568966003	-3.5264659738802444	0.9999999999999999	63.373709839611514	C15H10O6	[M + H]+	IYRMWMYZSQPJKC	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	Campherol	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	1.78977811	5280863;18661268;25202062;49849755	HMDB:(5801);SuperNatural:(SN00005730);ZINC bio:(ZINC03869768);additional;HSDB:(520-18-3);MeSH:(5280863);Plantcyc:(CPD1F-90);PubMed;NORMAN:(NS00001605);COCONUT:(CNP0076076 CNP0090877 CNP0292269);KNApSAcK:(4565);Natural Products:(UNPD161634);PubChem:(5280863 18661268 25202062 49849755);CHEBI:(28499 58573);PubChem class - bio and metabolites;KEGG:(C05903);PubChem class - safety and toxic;YMDB:(1722);Training Set;PubChem class - drug;Biocyc:(CPD1F-90)	121629566	287.05588	316.60375	2295_sirius_2361	2361
-4913	1	1	1	1	0.23801695208615348	-205.0068129413727	0.9904522613065329	18.08967274631426	C16H19NO4	[M + Na]+	GVKMKQDOXARLPO	InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3	null	CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC	2.4000001	10017046	COCONUT:(CNP0066869);PubChem:(10017046);ZINC bio:(ZINC44126089)	2105346	312.12136	458.0954736328125	4002_sirius_4137	4137
-4914	1	1	1	1	0.23798175775549998	-224.21010807336847	0.9999999999999999	139.88852935544722	C23H28O5	[M + H]+	VWLNRZMXUGHWIP	InChI=1S/C23H28O5/c1-6-15-9-17(11-20(24-4)23(15)25-5)22-14(3)13(2)21(28-22)16-7-8-18-19(10-16)27-12-26-18/h7-11,13-14,21-22H,6,12H2,1-5H3	null	CCC1=C(C(=CC(=C1)C2C(C(C(O2)C3=CC4=C(C=C3)OCO4)C)C)OC)OC	5.22570753	""	COCONUT:(CNP0128966);Natural Products:(UNPD2740);SuperNatural:(SN00268998)	3178496	385.20159	640.8199999999999	7294_sirius_7732	7732
-4915	1	1	1	1	0.23797197381036672	-51.167490217751705	0.9999999999999999	65.45734399686847	C18H20O8	[M + Na]+	MMESXCQWMJEGBH	InChI=1S/C18H20O8/c1-11(19)25-14-8-9-15(26-12(2)20)18(23,16(14)21)10-24-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3	null	CC(=O)OC1C=CC(C(C1O)(COC(=O)C2=CC=CC=C2)O)OC(=O)C	0.400000006	56958772;132849059	COCONUT:(CNP0180103);Natural Products:(UNPD206001);PubChem:(56958772 132849059)	2129922	387.10584	435.8028125	3670_sirius_3788	3788
-4916	1	2	1	4	0.23789996538776884	-175.34135455255475	0.6447236180904522	57.82511877531293	C13H11NO3	[M + H]+	SJBFZHNCSGBLEK	InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)	Phenopicolinic acid	C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O	2.29999995	3043792	COCONUT:(CNP0210937);KNApSAcK:(18048);Natural Products:(UNPD41541);PubChem:(3043792);SuperNatural:(SN00370821);PubChem class - safety and toxic	70287378	230.08126	66.2421875	295_sirius_303	303
-4917	1	1	3	3	0.23784523041551953	-14.594414431868115	0.9999999999999999	93.98724576838511	C16H30O2	[M - H4O2 + H]+	SECPZKHBENQXJG	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)	zoomarate	CCCCCCC=CCCCCCCCC(=O)O	5.75837898	4668;445638;5282745;5461012;10588002;12313928;21889155;53394425;71309704;71309721;87229078;117064741;123533281;131871180	HMDB:(3229 12328);SuperNatural:(SN00246739 SN00226427 SN00157933 SN00159315);ZINC bio:(ZINC08221009);additional;MeSH:(445638 5282745 5461012);Plantcyc:(CPD-9245);PubMed;NORMAN:(NS00015112);COCONUT:(CNP0307038 CNP0389934);KNApSAcK:(1234);Natural Products:(UNPD144994 UNPD58059 UNPD220245);PubChem:(4668 445638 5282745 5461012 10588002 12313928 21889155 53394425 71309704 71309721 87229078 117064741 123533281 131871180);CHEBI:(59265 72004 32372 28716 71449);PubChem class - bio and metabolites;KEGG:(C08362);PubChem class - safety and toxic;YMDB:(681);Training Set;PubChem class - drug;Biocyc:(CPD-9245)	121629054	219.21117	665.72484375	7714_sirius_8182	8182
-4918	1	1	1	1	0.2378436533556807	-50.0820216145435	0.9999999999999999	177.85185424748704	C40H54O3	[M + H]+	YECXHLPYMXGEBI	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3	Adonixanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	10.6000004	10303746;16061189;101920281;102523281	COCONUT:(CNP0175597);Natural Products:(UNPD104624 UNPD111022);PubChem:(10303746 16061189 101920281 102523281);SuperNatural:(SN00236355 SN00270562);CHEBI:(80217);PubChem class - bio and metabolites;MeSH:(16061189);KEGG:(C15968);Plantcyc:(CPD-7852);PubMed;Biocyc:(CPD-7852)	20089190	583.41478	1007.75140625	12837_sirius_13845	13845
-4919	1	1	1	1	0.23781840058879405	-427.6916946943276	0.9999999999999999	57.95494588161037	C28H37N7O7	[M + H]+	KAGLSIMCIJOPKS	InChI=1S/C28H37N7O7/c1-16(2)13-23(28(40)34-26(38)17(3)30-14-19-9-11-20(12-10-19)35(41)42)33-24(36)15-31-25(37)18(4)32-27(39)21-7-5-6-8-22(21)29/h5-12,16-18,23,30H,13-15,29H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)(H,34,38,40)	Aaglan	CC(C)CC(C(=O)NC(=O)C(C)NCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C2=CC=CC=C2N	2.29999995	44144557	MeSH:(44144557);PubChem:(44144557);PubMed	70	584.28383	607.3331250000001	6562_sirius_6929	6929
-4920	1	1	1	1	0.23772933214021236	-66.35088591088245	0.9999999999999999	183.02209294092097	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08119	602.8879296875	6440_sirius_6793	6793
-4921	1	1	1	1	0.2377076735564286	-65.72657195931804	0.9999999999999999	114.12262995814856	C25H40O11	[M + H]+	AFWVBXLXFDAISA	InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3	Eriojaposide B	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)C=CC3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O	-1.60000002	11060349;131752277	COCONUT:(CNP0248398);HMDB:(38029);KNApSAcK:(45921);Natural Products:(UNPD2926 UNPD65130);PubChem:(11060349 131752277);SuperNatural:(SN00313528 SN00225182);CHEBI:(138868);PubChem class - bio and metabolites;MeSH:(11060349);KEGG:(C17889);PubMed	19956094	517.26525	385.40859375	3159_sirius_3251	3251
-4922	1	1	1	1	0.23769566112203772	-112.00903912467845	0.9999999999999999	45.3501163878311	C13H13NO	[M + H]+	FGHHOEXZUJMFDD	InChI=1S/C13H13NO/c1-9-12(10(2)15)8-13(14-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3	1-(2-Methyl-5-phenyl-1H-pyrrol-3-yl)ethanone	CC1=C(C=C(N1)C2=CC=CC=C2)C(=O)C	2.5	25788	PubChem:(25788);PubChem class - safety and toxic	67108866	200.10729	663.33716796875	7653_sirius_8113	8113
-4923	1	1	2	3	0.23768333963171248	-178.23039714618432	0.9999999999999999	51.538584366504324	C14H11NO8	[M + H]+	RJWUBAHZAKZEMT	InChI=1S/C14H11NO8/c16-9-3-5(13(20)21)1-7(11(9)18)15-8-2-6(14(22)23)4-10(17)12(8)19/h1-4,15-19H,(H,20,21)(H,22,23)	null	C1=C(C=C(C(=C1NC2=C(C(=CC(=C2)C(=O)O)O)O)O)O)C(=O)O	0.575191438	""	COCONUT:(CNP0157351);Natural Products:(UNPD229198)	2129920	322.05651	91.62949218749999	540_sirius_551	551
-4924	1	1	1	1	0.23733676694348355	-95.03300017896518	0.9999999999999999	197.28394053076346	C11H10O4	[M + H]+	IQMBSQBMNIILBR	InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3	3-Methoxy-4,5-methylenedioxycinnamaldehyde	COC1=CC(=CC2=C1OCO2)C=CC=O	1.60000002	5319472;53930048	COCONUT:(CNP0305244);HMDB:(35303);Natural Products:(UNPD62136 UNPD89375);PubChem:(5319472 53930048);SuperNatural:(SN00377261 SN00159264);PubChem class - bio and metabolites	19955722	207.06558	491.620253829956	4418_sirius_4583	4583
-4925	1	1	1	1	0.2373363163119553	-418.01255362226846	0.9999999999999999	44.68194768064587	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.2605	561.97875	5676_sirius_5953	5953
-4926	1	1	1	1	0.23723499691020428	-144.36308836534457	0.9999999999999999	150.77794361845707	C22H24O5	[M + H]+	UVBDKJHYMQEAQV	InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3	4''-methylxanthohumol	CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)C=CC2=CC=C(C=C2)O)O)C	5.4000001	10959555;124079408	HMDB:(38815);SuperNatural:(SN00303319);PubMed;COCONUT:(CNP0144652);KNApSAcK:(7100);Natural Products:(UNPD186874);PubChem:(10959555 124079408);CHEBI:(134309 136828);PubChem class - bio and metabolites;KEGG:(C21492);Biocyc:(CPD-7122);KEGG Mine	8609892730	369.17006	665.102939453125	7697_sirius_8163	8163
-4927	1	1	1	1	0.23719790651234032	-203.48681112771425	0.9999999999999999	78.55874087422208	C15H16O12	[M + H3N + H]+	VXEAFMDXDSCERJ	InChI=1S/C15H16O12/c16-5-1-4(3-7(18)13(22)23)2-6(17)11(5)26-15-10(21)8(19)9(20)12(27-15)14(24)25/h1-2,8-10,12,15-17,19-21H,3H2,(H,22,23)(H,24,25)	null	C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CC(=O)C(=O)O	-1.39999998	131831803	HMDB:(125278);PubChem:(131831803);PubChem class - bio and metabolites	16777226	406.09914	75.82749999999999	485_sirius_495	495
-4928	1	1	1	1	0.2371787333163826	-22.875752180080475	0.9999999999999999	28.407644656820935	C42H78NO8P	[M + H]+	JMAYDGBZRHQJAT	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1	1-16:0-2-18:3-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	5313195;5313196;5313197;10771393;24778701;24778702;101592377;134741448	COCONUT:(CNP0082386);HMDB:(7975);PubChem:(5313195 5313196 5313197 10771393 24778701 24778702 101592377 134741448);CHEBI:(84789);PubChem class - bio and metabolites;YMDB:(1847);Plantcyc:(CPD-8159);Biocyc:(CPD-8159);Lipid:(PC 34:3)	4314040362	756.55384	950.6298678590517	11987_sirius_12875	12875
-4929	1	1	1	1	0.2371534806033485	-740.0743046226329	0.8618090452261309	31.668031265469274	C37H59N3O5	[M + H]+	VXKOSVZMKLFORN	InChI=1S/C37H59N3O5/c1-3-5-7-10-25-13-14-27(33(41)20-25)11-8-6-9-12-30(36(43)44)35(42)28-15-16-32-31(19-26-17-18-40-34(38)21-26)29(24-39-4-2)23-37(32,45)22-28/h13-18,21,25,27-33,35,39,41-42,45H,3-12,19-20,22-24H2,1-2H3,(H2,38,40)(H,43,44)/p+1	null	CCCCCC1CC(C(C=C1)CCCCCC(C(C2CC3(CC(C(C3C=C2)CC4=CC(=[NH+]C=C4)N)C[NH2+]CC)O)O)C(=O)[O-])O	0.0	""	COCONUT:(CNP0006490 CNP0098171);SuperNatural:(SN00165331)	3145728	626.45282	936.655	11816_sirius_12682	12682
-4930	1	1	1	1	0.23703011652441783	-105.93046639820251	0.9999999999999999	152.93927759886824	C18H20O3	[M + H]+	IUHZDNVFBOTZHT	InChI=1S/C18H20O3/c1-5-14(13-9-7-6-8-10-13)15-11-17(20-3)18(21-4)12-16(15)19-2/h5-12,14H,1H2,2-4H3	(R)-2,4,5-Trimethoxydalbergiquinol	COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2)OC)OC	4.4000001	44257555	PubChem:(44257555);KNApSAcK:(10265)	18	285.14877	364.1851953125	2929_sirius_3014	3014
-4931	1	1	1	1	0.23697757626858937	-40.22583436587614	0.9999999999999999	152.9291166281925	C22H28O6	[M + H3N + H]+	IQBXVNSNERBTIG	InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3	(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	21636108;44566598;44566599;71437670;102586101	COCONUT:(CNP0106299);HMDB:(30825);Natural Products:(UNPD44227 UNPD208277);PubChem:(21636108 44566598 44566599 71437670 102586101);SuperNatural:(SN00306720);PubChem class - bio and metabolites;PubMed	19955786	406.22307	559.9084375	5638_sirius_5915	5915
-4932	1	1	1	2	0.2369168521013121	-241.8216348993551	0.9743718592964825	61.7596850028581	C36H42O11	[M + H]+	RGGORDDXSRRICW	InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3	null	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C	3.28409243	""	COCONUT:(CNP0122715);Natural Products:(UNPD219476)	2129920	651.28148	934.4082013006641	11779_sirius_12639	12639
-4933	1	1	1	1	0.23688754929828731	-146.1437208030614	0.9999999999999999	71.46309256990459	C23H43NO2	[M + H]+	SJZSLZDOZDKKND	InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)	semiplenamide A	CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO	7.69999981	10384247	COCONUT:(CNP0191590);KNApSAcK:(34677);Natural Products:(UNPD114725);PubChem:(10384247);SuperNatural:(SN00264016);PubMed	3178578	366.33659	876.2243637084962	10905_sirius_11679	11679
-4934	1	1	1	1	0.2368757309223993	-235.38511587067293	0.9999999999999999	210.98335281937764	C33H46O7	[M + H]+	ULRJIYSLHJKKKN	InChI=1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3	null	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6OC7C(=O)C7(C)C)C)O5)C)CO	4.9000001	10984509;10460326;101231929	COCONUT:(CNP0160438);Natural Products:(UNPD171948);PubChem:(10984509 10460326 101231929);SuperNatural:(SN00398280)	3178498	555.33232	872.61375	10866_sirius_11638	11638
-4935	1	1	1	1	0.23677614487786994	-130.76284760957176	0.9999999999999999	68.3651886863774	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24923	312.93062499999996	2247_sirius_2306	2306
-4936	1	1	1	1	0.23675453634636454	-266.7891390926348	0.9999999999999999	17.16902402071315	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26327	732.240703125	9114_sirius_9738	9738
-4937	1	1	1	1	0.23664001528473627	-69.74210591152958	0.9999999999999999	75.92013927540363	C22H28O7	[M + H3N + H]+	FDHFWHRGVDRJIK	InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3	(-)-dihydroclusin	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO	3.0	332805;332806;332807;3978441	COCONUT:(CNP0119612);HMDB:(33272);KNApSAcK:(41986);Natural Products:(UNPD20999);PubChem:(332805 332806 332807 3978441);SuperNatural:(SN00225153);PubChem class - bio and metabolites;PubMed	19955802	422.21817	511.3575	4685_sirius_4876	4876
-4938	1	1	2	2	0.23657748993087177	-53.716682639550626	0.9999999999999999	221.2123038119645	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09693	709.902578125	8686_sirius_9264	9264
-4939	1	1	1	1	0.23657432198284117	-169.87375984270642	0.9999999999999999	66.7175660371767	C25H40O6	[M + H]+	CUCKCWGKCPXBEA	InChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3	[(4Z)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate	CCC(C(C)C=CC=C(C)C1C(C=CC(C(CCC(CC(=O)O1)O)C)OC(=O)C)C)O	4.5999999	21024047;58619145;73734158	COCONUT:(CNP0105666);Natural Products:(UNPD68174);PubChem:(21024047 58619145 73734158);SuperNatural:(SN00387532)	3178498	437.29028	622.727802734375	6878_sirius_7272	7272
-4940	1	1	1	1	0.23649517095061684	-193.99652821940106	0.9999999999999999	75.81402682541268	C13H19NO2	[M + H]+	WKRKXDRSJVDMGO	InChI=1S/C13H19NO2/c1-4-14(5-2)12-10-8-7-9-11(12)13(15)16-6-3/h7-10H,4-6H2,1-3H3	Ethyl 2-(diethylamino)benzoate	CCN(CC)C1=CC=CC=C1C(=O)OCC	3.04111338	3023352	PubChem:(3023352);NORMAN:(NS00039928)	262146	222.14918	495.98625000000004	4501_sirius_4671	4671
-4941	1	1	1	1	0.2364900525349246	-208.02472926129477	0.9999999999999999	41.665462784468296	C32H34N2O6	[M + H]+	IEIIDTPGDULIBF	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	4.5	102480094	COCONUT:(CNP0216231);Natural Products:(UNPD212034 UNPD161167 UNPD109632);PubChem:(102480094);SuperNatural:(SN00354838 SN00300109)	3178498	543.2497	591.28078125	6273_sirius_6615	6615
-4942	1	1	1	1	0.23634130286625638	-287.9155046531957	0.9994974874371859	63.202758932243704	C20H26N2O5	[M + H]+	FMGMZBMADZKXRH	InChI=1S/C20H26N2O5/c1-21(2)11-12-27-20-16(25-3)13-15(14-17(20)26-4)8-9-19(24)22-10-6-5-7-18(22)23/h5,7-9,13-14H,6,10-12H2,1-4H3	null	CN(C)CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	51034963;75602257	PubChem:(51034963 75602257);CHEBI:(94198)	34	375.19231	333.61249999999995	2536_sirius_2613	2613
-4943	1	1	1	1	0.2362474418406542	-169.03689525888637	0.9999999999999999	106.79436429680112	C24H42N2O	[M + H]+	HZGSAOOKKTWOMX	InChI=1S/C24H42N2O/c1-4-5-6-7-8-9-10-11-15-19-24(27)25-20-16-21-26(2,3)22-23-17-13-12-14-18-23/h12-14,17-18H,4-11,15-16,19-22H2,1-3H3/p+1	benzyl-[3-(dodecanoylamino)propyl]-dimethylazanium	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1	6.5999999	104222	PubChem:(104222);NORMAN:(NS00057985)	262146	375.33747	921.5999999999999	11561_sirius_12403	12403
-4944	1	1	1	1	0.23619526976838146	-70.10304106957787	0.9999999999999999	142.16930374006805	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41056	730.6348366163222	9091_sirius_9711	9711
-4945	1	1	2	2	0.23613107879208425	-183.77565579500197	0.9999999999999999	87.44884466854927	C16H16N2O4	[M + H]+	AGCXEVKTJDFEIW	InChI=1S/C16H16N2O4/c1-21-11-5-4-6-12(9-11)22-10-15(19)18-14-8-3-2-7-13(14)16(17)20/h2-9H,10H2,1H3,(H2,17,20)(H,18,19)	2-{[(3-methoxyphenoxy)acetyl]amino}benzamide	COC1=CC(=CC=C1)OCC(=O)NC2=CC=CC=C2C(=O)N	1.82302439	659792	PubChem:(659792);PubMed;CHEBI:(109790)	98	301.11907	237.4070885121822	1202_sirius_1233	1233
-4946	1	1	1	1	0.23603798882242508	-190.79514496013195	0.9999999999999999	2109.2522990866196	C25H30O4	[M + H3N + H]+	IJTWFESMIJYNAJ	InChI=1S/C25H30O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h7,9,11,13,19-20,22H,2,8,10,12H2,1,3-6H3	(17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl) acetate	CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)C=C4)C	3.29999995	19035698;22874627;59048316;91541693	MeSH:(22874627);PubChem:(19035698 22874627 59048316 91541693);PubMed;KEGG Mine	8589934662	412.24927	822.8463228607177	10223_sirius_10956	10956
-4947	1	1	1	1	0.2360193041881627	-98.02074584069581	0.9999999999999999	104.75590309236105	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.09696	481.69755859375	4293_sirius_4449	4449
-4948	1	1	1	3	0.2360091902688091	-315.7557281545705	0.920603015075377	50.24969282665683	C25H29NO6	[M + H]+	XJETUKXZMGLIOC	InChI=1S/C25H29NO6/c1-15(2)32-20-11-8-18(14-16(20)3)23(28)21-22(17-6-9-19(27)10-7-17)26(12-5-13-31-4)25(30)24(21)29/h6-11,14-15,22,27-28H,5,12-13H2,1-4H3	4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)O)O)OC(C)C	3.9000001	3148763;5768420;16429014;25768310;25768311	PubChem:(3148763 5768420 16429014 25768310 25768311);PubChem class - safety and toxic	67108866	440.20766	545.3625	5375_sirius_5616	5616
-4949	1	1	1	1	0.23596878597512722	-52.91009257017832	0.9999999999999999	110.4919449319262	C26H28O13	[M + H]+	JEOBVEQBMPYHAJ	InChI=1S/C26H28O13/c1-9-19(31)21(33)23(35)26(37-9)39-16-8-36-25(22(34)20(16)32)18-13(29)6-12(28)17-14(30)7-15(38-24(17)18)10-2-4-11(27)5-3-10/h2-7,9,16,19-23,25-29,31-35H,8H2,1H3	Isohemsleyanoside	CC1C(C(C(C(O1)OC2COC(C(C2O)O)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O	-0.800000012	44257725	PubChem:(44257725);KNApSAcK:(14050)	18	549.16164	332.78625	2522_sirius_2597	2597
-4950	1	1	1	1	0.23592236500364638	-100.76252599995374	0.9999999999999999	114.52758673325906	C14H18O3	[M + H]+	XJHBTHNAMOUNRQ	InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)	Enamine_005043	CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)O	2.86636901	2064036;2064037	PubChem:(2064036 2064037);PubMed;PubChem class - bio and metabolites	16777282	235.13324	652.4778213483935	7520_sirius_7974	7974
-4951	1	1	1	1	0.23587562465195827	-330.32158273864377	0.0	58.96902959237957	C29H42N2O5	[M + H]+	IFTVVUGBOQTQJH	InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1	[4-cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium	CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	5.24402523	134083	MeSH:(134083);PubChem:(134083);PubMed	70	499.31692	829.0167749023437	10308_sirius_11044	11044
-4952	1	3	1	9	0.23585731584935027	-521.7826641566372	0.09296482412060303	79.78241732595608	C36H41N5O5	[M + H]+	VBWCMILVHANAGG	InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)	(2S)-N''-hydroxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide	CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCC3=C(NC4=CC=CC=C43)C5=CC=CC=C5	5.0999999	11664499;16750122	PubChem:(11664499 16750122);PubMed;PubChem class - bio and metabolites	16777282	624.31565	754.74	9443_sirius_10098	10098
-4953	1	1	1	1	0.23578138422444503	-103.44105452709385	0.9999999999999999	135.47613502181994	C15H21NO8	[M + H]+	LZYYZVIACZQHFH	InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3	Bauhinin	COC1C=CC(=CC#N)C(C1O)OC2C(C(C(C(O2)CO)O)O)O	-2.79999995	6442526;78410236	COCONUT:(CNP0201277);Natural Products:(UNPD218022);PubChem:(6442526 78410236);KEGG Mine	8592064514	344.13478	65.66499633789063	282_sirius_290	290
-4954	1	1	3	3	0.23573485422747623	-126.59851920704936	0.9999999999999999	57.477844937696915	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13299	732.625	9122_sirius_9746	9746
-4955	1	1	1	1	0.2356910196422942	-56.94965238712808	0.9999999999999999	46.202849773918004	C23H30O6	[M + Na]+	ZOPUPXKPXCSWAE	InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3	5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	5.19999981	153910;14352168;91734155	COCONUT:(CNP0206777);HMDB:(36462);Natural Products:(UNPD62281 UNPD146317);PubChem:(153910 14352168 91734155);SuperNatural:(SN00393352);PubChem class - bio and metabolites;PubMed	19955786	425.19393	673.2925	7982_sirius_8486	8486
-4956	1	1	2	2	0.2356799005106728	-204.81980730291235	0.9999999999999999	42.41912845593919	C18H25NO5	[M + H]+	BAZBPLVEWJXYSU	InChI=1S/C18H25NO5/c1-5-14-12-19(8-9-24-14)17(20)7-6-13-10-15(21-2)18(23-4)16(11-13)22-3/h6-7,10-11,14H,5,8-9,12H2,1-4H3	N-(3,4,5-Trimethoxycinnamoyl)-2-ethylmorpholine	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	2.29999995	91174;21116693;40572037;40572455	PubChem:(91174 21116693 40572037 40572455);PubChem class - safety and toxic	67108866	336.18112	532.936875	5122_sirius_5342	5342
-4957	1	1	1	1	0.23564460330574974	-160.00019608212466	0.9999999999999999	134.03931611700463	C36H40N2O6	[M + H]+	ZWDCRRZEPLDPMM	InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	5.5999999	10461146;131752844	COCONUT:(CNP0222065);HMDB:(40521);Natural Products:(UNPD101978);PubChem:(10461146 131752844);SuperNatural:(SN00225970);PubChem class - bio and metabolites;MeSH:(10461146 131752844);PubMed	19955790	597.29685	732.6010356569291	9112_sirius_9736	9736
-4958	1	1	1	1	0.23559443139585476	-213.60723963813194	0.041206030150753775	38.03357056624573	C34H40O11	[M + Na]+	BGKPGHYVPGLSQO	InChI=1S/C34H40O11/c1-8-17(2)28(39)45-33-16-31(5)22(14-23(36)41-7)32(33,6)20-9-11-30(4)21(13-24(37)44-27(30)19-10-12-42-15-19)25(20)26(38)34(33,40)29(31)43-18(3)35/h8,10,12,15,20,22,27,29,40H,9,11,13-14,16H2,1-7H3	null	CC=C(C)C(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC5=C4C(=O)C2(C3OC(=O)C)O)C6=COC=C6)C)C)CC(=O)OC)C	3.10831451	""	COCONUT:(CNP0356449);Natural Products:(UNPD213259)	2129920	647.24839	924.54046875	11613_sirius_12461	12461
-4959	1	1	1	1	0.23556368415969406	-98.56398127002588	0.9999999999999999	46.9869666778187	C22H38O12	[M + Na]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	517.22617	280.7621875	1733_sirius_1777	1777
-4960	1	1	2	2	0.23548327561946839	-74.38689935777687	0.9999999999999999	152.4154978049365	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09693	602.929658203125	6448_sirius_6801	6801
-4961	1	1	1	2	0.23547444253838906	-439.7308894433244	0.9864321608040201	43.63824350301033	C32H38N2O11	[M - H2O + H]+	TVLMOIIQVIZSBZ	InChI=1S/C32H38N2O11/c1-15(2)8-9-17-12-18(10-11-22(17)40-6)28(37)34-20-13-19-21(35)14-23(16(3)25(19)43-29(20)38)42-30-24(36)26(44-31(33)39)27(41-7)32(4,5)45-30/h8,10-14,24,26-27,30,35-36H,9H2,1-7H3,(H2,33,39)(H,34,37)	null	CC1=C(C=C(C2=C1OC(=O)C(=C2)NC(=O)C3=CC(=C(C=C3)OC)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	3.96378994	""	COCONUT:(CNP0258035)	2097152	609.24544	530.7775	5092_sirius_5311	5311
-4962	1	2	1	2	0.23534744645978695	-208.90735534590877	0.40201005025125636	33.345787505455014	C17H19NO3	[M + Na]+	MXXWOMGUGJBKIW	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	piperine	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	3.32762289	4840;1548912;1548913;1548914;638024;86737060	HMDB:(29377);PubChem class - food;SuperNatural:(SN00002072 SN00020469 SN00157635);ZINC bio:(ZINC01529772 ZINC05368587 ZINC05945454 ZINC13536861);additional;MeSH:(638024);Plantcyc:(N-EE-PIPEROYL-PIPERIDINE);PubMed;NORMAN:(NS00009248);COCONUT:(CNP0193594);KNApSAcK:(2065);Natural Products:(UNPD121561 UNPD91785 UNPD107247 UNPD95612 UNPD230700);PubChem:(4840 1548912 1548913 1548914 638024 86737060);CHEBI:(28821 93043);PubChem class - bio and metabolites;KEGG:(C03882);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(N-DESULFOHEPARIN N-EE-PIPEROYL-PIPERIDINE)	255781246	308.12631	479.819375	4257_sirius_4412	4412
-4963	1	1	1	1	0.23530917193087103	-22.036870979159648	0.9999999999999999	73.08005761527791	C22H22O10	[M + Na]+	HHPLIFSIFJSIBY	InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3	Isoswertisin	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)O	0.5	14583620;14583621;44258317	COCONUT:(CNP0288521);HMDB:(127127);KNApSAcK:(6129);Natural Products:(UNPD76463 UNPD157777);PubChem:(14583620 14583621 44258317);SuperNatural:(SN00329991 SN00285317);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890394	469.11101	308.0875	2188_sirius_2245	2245
-4964	1	1	1	1	0.23530521102234733	-28.92364657344581	0.9999999999999999	36.584568233403	C20H23NO4	[M + H]+	ZFLRVRLYWHNAEC	InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3	Rogersine	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC	3.0	16573;631015;6543699	COCONUT:(CNP0065523 CNP0152227);KNApSAcK:(25675);Natural Products:(UNPD125290);PubChem:(16573 631015 6543699);SuperNatural:(SN00367027 SN00036075 SN00037346);ZINC bio:(ZINC00338123 ZINC17059982);MeSH:(16573);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230230	342.17096	282.272809417145	1766_sirius_1812	1812
-4965	1	1	1	1	0.2352885954421408	-180.9380391452895	0.9999999999999999	63.519578943133844	C17H16N2O4	[M + H]+	RBPGYIZQWGMECY	InChI=1S/C17H16N2O4/c1-11(20)18-14-9-5-3-7-12(14)16(21)19-15-10-6-4-8-13(15)17(22)23-2/h3-10H,1-2H3,(H,18,20)(H,19,21)	Oprea1_206661	CC(=O)NC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)OC	2.27552485	3350362	COCONUT:(CNP0233908);Natural Products:(UNPD188971);PubChem:(3350362)	2129922	313.11878	505.86125000000004	4617_sirius_4804	4804
-4966	1	1	1	1	0.23528295410019154	-259.9262662694151	0.9999999999999999	68.91747839783646	C37H44O11	[M + H]+	SLJNSLIEGINNEE	InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3	null	CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)C)OC(=O)C)OC(=O)C	4.0999999	5321704;10055179;78385540;129316530;132586899;133562829	COCONUT:(CNP0355267);KNApSAcK:(36220);PubChem:(5321704 10055179 78385540 129316530 132586899 133562829);SuperNatural:(SN00168708);additional;PubMed	3670098	665.29738	1023.4241877513034	12975_sirius_13996	13996
-4967	1	1	1	1	0.23525629325890984	-399.98657931077383	0.9999999999999999	116.96691498459322	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31587	955.717914988767	12126_sirius_13027	13027
-4968	1	1	1	1	0.23525174156833886	-206.7018574941737	0.9999999999999999	121.76113655567605	C38H54O7	[M + H3N + H]+	QSFNJGZYMRKGFE	InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3	null	CC1(CCC2(C1)CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)C)C)C2O)C)C	6.9000001	73891085;76324770;102362410	COCONUT:(CNP0125313);Natural Products:(UNPD215468);PubChem:(73891085 76324770 102362410);PubMed	2129986	640.42131	984.8328125	12546_sirius_13513	13513
-4969	1	1	1	1	0.23525166051310697	-305.31814682420156	0.9999999999999999	73.75693860396169	C27H29NO6	[M + H]+	RTMVTUCYTPWNOV	InChI=1S/C27H29NO6/c1-16(2)15-33-20-6-7-21-17(3)22(27(30)34-23(21)12-20)13-26(29)28-9-8-18-10-24(31-4)25(32-5)11-19(18)14-28/h6-7,10-12H,1,8-9,13-15H2,2-5H3	3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	3.9000001	16409471	COCONUT:(CNP0393836);PubChem:(16409471);SuperNatural:(SN00079160);ZINC bio:(ZINC08765391)	3153922	464.20729	679.3656249999999	8104_sirius_8622	8622
-4970	1	1	1	1	0.23520552988283594	-21.668151995565996	0.9999999999999999	85.1318295371141	C26H32O11	[M + H3N + H]+	SPWHQAUMLDQOFU	InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO	0.100000001	5316442;23786437;38352377;38352382;51693289;51693290;66552022;72375547;100914516;101453988;124900032;131752879;133556332	COCONUT:(CNP0256627);HMDB:(40636);KNApSAcK:(33622);Natural Products:(UNPD224406 UNPD88078 UNPD218069 UNPD40606 UNPD109793 UNPD102372 UNPD178871 UNPD180354 UNPD18008);PubChem:(5316442 23786437 38352377 38352382 51693289 51693290 66552022 72375547 100914516 101453988 124900032 131752879 133556332);SuperNatural:(SN00337487 SN00029014 SN00316843 SN00033053 SN00251800 SN00037677 SN00029015 SN00397893 SN00244339 SN00033052 SN00249995 SN00289263 SN00037678);ZINC bio:(ZINC31159879 ZINC31159883 ZINC31159887 ZINC31159891 ZINC35456714 ZINC35456718);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	538.229	342.26628906250005	2642_sirius_2721	2721
-4971	1	1	1	1	0.2351438858718909	-299.6203487652219	0.9999999999999999	60.128714181994894	C15H22N2O6	[M + H]+	KRAWNIRAZIFPLS	InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19)	2-methoxyethyl N-[3-(2-methoxyethoxycarbonylamino)-4-methylphenyl]carbamate	CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC	1.20000005	5128037	PubChem:(5128037);NORMAN:(NS00003288)	262146	327.15573	70.16	369_sirius_377	377
-4972	1	1	1	1	0.2351111251689236	-322.8547494384574	0.9999999999999999	49.21379105923009	C17H21NO6	[M + H]+	OBNOKSXNVHPTQN	InChI=1S/C17H21NO6/c1-10(20)14-15(18(7-4-8-19)17(22)16(14)21)11-5-6-12(23-2)13(9-11)24-3/h5-6,9,15,19,21H,4,7-8H2,1-3H3	3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one	CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCCO)O	0.899999976	3358643;7068126;7068127	COCONUT:(CNP0399624);PubChem:(3358643 7068126 7068127);SuperNatural:(SN00065033 SN00065032);ZINC bio:(ZINC03984464 ZINC03984466)	3153922	336.14464	462.172578125	4038_sirius_4177	4177
-4973	1	1	1	1	0.23510088307539775	-57.67755561602478	0.9999999999999999	122.67515161148472	C12H16O4	[M + H]+	SECZTMWPGCQOKC	InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3	2,3,4,6-Tetramethoxystyrene	COC1=CC(=C(C(=C1C=C)OC)OC)OC	2.5999999	614276	COCONUT:(CNP0257823);Natural Products:(UNPD136691);PubChem:(614276);SuperNatural:(SN00350149);KEGG Mine	8593113090	225.11256	319.47375	2335_sirius_2403	2403
-4974	1	1	3	3	0.23502505372823837	-49.935151326111054	0.9999999999999999	217.95985741419463	C20H20O6	[M - H4O2 + H]+	VBIRCRCPHNUJAS	InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3	Xanthoxylol	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O	2.5	130679;5315338;10247670;11348830;24121282;25246299;44144290;53318803;67532432;70695727;70695728;137705232	HMDB:(29459);SuperNatural:(SN00224357 SN00020854 SN00382630 SN00360507 SN00314431 SN00028669 SN00285403);ZINC bio:(ZINC14658084 ZINC31157255);MeSH:(130679);Plantcyc:(CPD-8921);PubMed;COCONUT:(CNP0248930);KNApSAcK:(638);Natural Products:(UNPD95045 UNPD62725 UNPD7309 UNPD40545 UNPD16485 UNPD130018 UNPD91820);PubChem:(130679 5315338 10247670 11348830 24121282 25246299 44144290 53318803 67532432 70695727 70695728 137705232);CHEBI:(141003);PubChem class - bio and metabolites;KEGG:(C21954);Biocyc:(CPD-8921);KEGG Mine	8610031998	321.11268	704.3850390625	8573_sirius_9143	9143
-4975	1	1	1	1	0.2350208914655292	-139.36040071757157	0.9999999999999999	17.020461232634734	C16H17NO4	[M + Na]+	GZWWKXIXYHBDDX	InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3	3''-Demethoxypiplartine	COC1=C(C=C(C=C1)C=CC(=O)N2CCC=CC2=O)OC	2.0999999	14707485;72737951	COCONUT:(CNP0169010);KEGG:(C10444);Natural Products:(UNPD124639);PubChem:(14707485 72737951);SuperNatural:(SN00363216)	3178754	310.10548	510.4936933813236	4670_sirius_4859	4859
-4976	1	1	1	1	0.2350013328924404	-251.82780924591918	0.9999999999999999	74.82148134090515	C22H25NO3	[M + H]+	ZUBUUTPRIZDRFQ	InChI=1S/C22H25NO3/c1-17(16-18-8-10-20(26-2)11-9-18)21(24)23-14-12-22(25,13-15-23)19-6-4-3-5-7-19/h3-11,16,25H,12-15H2,1-2H3	1-(3-(4-Methoxyphenyl)-2-methyl-1-oxo-2-propenyl)-4-phenyl-4-piperidinol	CC(=CC1=CC=C(C=C1)OC)C(=O)N2CCC(CC2)(C3=CC=CC=C3)O	3.29999995	3059503;6447503;96842951	PubChem:(3059503 6447503 96842951);PubChem class - safety and toxic	67108866	352.19132	726.449947732687	9007_sirius_9620	9620
-4977	1	1	1	1	0.23483331800075552	-335.57915102295823	0.9989949748743717	96.89675957380585	C31H39N5O5	[M + Na]+	FZMVRHBXJMOBJO	InChI=1S/C31H39N5O5/c1-19(2)15-23(32)28(37)34-25(17-21-18-33-24-12-7-6-11-22(21)24)30(39)36-14-8-13-27(36)29(38)35-26(31(40)41)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,33H,8,13-17,32H2,1-2H3,(H,34,37)(H,35,38)(H,40,41)	2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)N	3.11386061	18301424	COCONUT:(CNP0117670);Natural Products:(UNPD160697);PubChem:(18301424)	2129922	584.28404	722.4200000000001	8946_sirius_9553	9553
-4978	1	1	1	1	0.23451024486116537	-588.8308854694691	0.992462311557789	30.982596593127525	C39H52N2O7	[M + H]+	VPXNPAZJBAONAY	InChI=1S/C39H52N2O7/c1-20-14-32(47-36(45)26(20)19-42)21(2)27-7-8-28-25-16-34-39(48-34)35(44)31(17-33(43)38(39,4)29(25)10-12-37(27,28)3)40-13-11-22-18-41-30-9-6-23(46-5)15-24(22)30/h6,9,15,18,21,25,27-29,31-32,34-35,40-42,44H,7-8,10-14,16-17,19H2,1-5H3	null	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)NCCC7=CNC8=C7C=C(C=C8)OC)C)O5)C)CO	5.19999981	71523684;89569340	COCONUT:(CNP0324440);Natural Products:(UNPD229823);PubChem:(71523684 89569340)	2129922	661.38517	803.03625	9978_sirius_10685	10685
-4979	1	1	1	1	0.2343724591538698	-57.85958639392321	0.9999999999999999	103.65942187928412	C21H36O11	[M + H3N + H]+	GYCCKIFAOQLGEO	InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3	null	CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-1.89999998	73293761;102143059	COCONUT:(CNP0147450);Natural Products:(UNPD230398 UNPD68423);PubChem:(73293761 102143059);SuperNatural:(SN00400178)	3178498	482.26032	272.1049350262713	1641_sirius_1683	1683
-4980	1	1	1	1	0.23436355768969727	-270.05924792186084	0.6814070351758794	46.715070565282076	C32H36O8	[M + H]+	YSPXFYFVBVEVBW	InChI=1S/C32H36O8/c1-29(27(37)39-5)11-15-13-7-17(13)32(4)20(15)10-22(24(34)26(32)36)30(2,28(38)40-6)12-16-14-8-18(14)31(3)19(16)9-21(29)23(33)25(31)35/h9-10,13-14,17-18,25-26,35-36H,7-8,11-12H2,1-6H3	Cycloshizukaol A	CC1(CC2=C3C=C(C(=O)C(C3(C4C2C4)C)O)C(CC5=C6C=C1C(=O)C(C6(C7C5C7)C)O)(C)C(=O)OC)C(=O)OC	1.70000005	44240915;74962398;129316714;133561951	COCONUT:(CNP0085255);KNApSAcK:(38897);PubChem:(44240915 74962398 129316714 133561951);PubMed;CHEBI:(69788)	2097266	549.25021	971.5799999999999	12355_sirius_13282	13282
-4981	1	1	1	1	0.23429501761746022	-63.28141229979763	0.9999999999999999	88.08591919213907	C15H18O2	[M - H2O + H]+	ZTVSGQPHMUYCRS	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3	Atractylenolide I	CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C	3.0	5321018;14448072;11368212;92476921;91750166;122679475	COCONUT:(CNP0334087);KNApSAcK:(12889);PubChem:(5321018 14448072 11368212 92476921 91750166 122679475);SuperNatural:(SN00159473 SN00159472);ZINC bio:(ZINC15207341);MeSH:(5321018);KEGG:(C17885);Training Set;PubMed	3170646	213.12791	644.0803125	7366_sirius_7812	7812
-4982	1	1	3	3	0.23427803216462947	-347.94620678875555	0.9999999999999999	28.9494653628908	C21H29NO4	[M + H]+	QROSMYNPMUCJFW	InChI=1S/C21H29NO4/c1-24-19-10-8-16(14-20(19)25-2)9-11-21(23)26-15-17-6-5-13-22-12-4-3-7-18(17)22/h8-11,14,17-18H,3-7,12-13,15H2,1-2H3	2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 3-(3,4-dimethoxyphenyl)prop-2-enoate	COC1=C(C=C(C=C1)C=CC(=O)OCC2CCCN3C2CCCC3)OC	3.79999995	3734311;6348702;11874162;71966109	COCONUT:(CNP0022389 CNP0369833);PubChem:(3734311 6348702 11874162 71966109);SuperNatural:(SN00220630 SN00069195);ZINC bio:(ZINC04029538)	3153922	360.21723	522.21421875	4911_sirius_5117	5117
-4983	1	1	2	2	0.23426463722625637	-126.79368376230191	0.9999999999999999	92.45910947533464	C12H16O12	[M - H2O + H]+	LLVVMXFNKAHVEZ	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)	unsaturated digalacturonate	C1=C(OC(C(C1O)O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O	-3.5999999	440462;440470;3390357;6857344;6857366;6857545;23586110;25138281;24892760;46173273;46878395;46878600;91819817;91819818;91820269;91820270;101198497	COCONUT:(CNP0337858);HMDB:(39720);Natural Products:(UNPD88789 UNPD70999 UNPD82483);PubChem:(440462 440470 3390357 6857344 6857366 6857545 23586110 25138281 24892760 46173273 46878395 46878600 91819817 91819818 91820269 91820270 101198497);SuperNatural:(SN00271012 SN00318468 SN00244001);CHEBI:(27450 15863 60189 57544 7765 35333);PubChem class - bio and metabolites;KEGG:(C04733 C06118 C05392);Plantcyc:(CPD-17708 CPD-17709);PubMed;Biocyc:(CPD-11241 CPD-17709 CPD-17708)	20089194	335.06159	444.065625	3837_sirius_3962	3962
-4984	1	1	1	1	0.23422995038659306	-355.2200763439444	0.9999999999999999	139.55709775414098	C29H31NO7	[M + H]+	PYOFNGXHJPGGIN	InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3	Methyl 4-[1-(3,4-dimethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate	CCOC1=C(C=C2C(N(C(=O)CC2=C1)C3=CC=C(C=C3)C(=O)OC)C4=CC(=C(C=C4)OC)OC)OCC	4.5999999	1753063;1753064;3710965	COCONUT:(CNP0377305);PubChem:(1753063 1753064 3710965);SuperNatural:(SN00053836 SN00053835);ZINC bio:(ZINC02096771 ZINC02096773)	3153922	506.21792	403.70624999999995	3376_sirius_3487	3487
-4985	1	1	1	1	0.23419840190289268	-21.717126254949445	0.9999999999999999	24.92776246441386	C16H20O9	[M + Na]+	IEMIRSXOYFWPFD	InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)	(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.404225945	9820054;11588491;13916048;13916049;24992652;51522668;67157226;73021256;91134292;101354883	COCONUT:(CNP0327207);KNApSAcK:(11171);Natural Products:(UNPD230585 UNPD134989 UNPD229057 UNPD65097 UNPD111918 UNPD210074);PubChem:(9820054 11588491 13916048 13916049 24992652 51522668 67157226 73021256 91134292 101354883);SuperNatural:(SN00306188 SN00294884 SN00313144);CHEBI:(141767 139435 139402);ZINC bio:(ZINC13507279);PubMed;KEGG Mine	8593121394	379.10057	247.12894802866737	1290_sirius_1324	1324
-4986	1	1	1	1	0.23418234100456847	-223.0018890767319	0.9999999999999999	79.21995665741343	C14H17NO4	[M + H]+	DQNIJPKVOAKAMF	InChI=1S/C14H17NO4/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)15-8-2-3-9-16/h4-7,9-10,17H,2-3,8H2,1H3,(H,15,18)	null	COC1=C(C=CC(=C1)C=CC(=O)NCCCC=O)O	1.53850508	131839454	HMDB:(139920);PubChem:(131839454);KEGG Mine	8589934602	264.12346	494.213125	4475_sirius_4644	4644
-4987	1	1	1	1	0.23415040830836606	-47.45375485451887	0.9999999999999999	203.64168166546537	C40H54O3	[M + H]+	YECXHLPYMXGEBI	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3	Adonixanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	10.6000004	10303746;16061189;101920281;102523281	COCONUT:(CNP0175597);Natural Products:(UNPD104624 UNPD111022);PubChem:(10303746 16061189 101920281 102523281);SuperNatural:(SN00236355 SN00270562);CHEBI:(80217);PubChem class - bio and metabolites;MeSH:(16061189);KEGG:(C15968);Plantcyc:(CPD-7852);PubMed;Biocyc:(CPD-7852)	20089190	583.41531	991.73	12647_sirius_13635	13635
-4988	1	1	1	1	0.23414985714929065	-225.6348493347941	0.9999999999999999	68.43867986561492	C15H19NO2	[M + H]+	YAHJRAUNYSEJKY	InChI=1S/C15H19NO2/c1-2-3-9-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3	2-Benzyl-N-butylsuccinimide	CCCCN1C(=O)CC(C1=O)CC2=CC=CC=C2	2.4000001	3063572;134965827	PubChem:(3063572 134965827);PubChem class - safety and toxic	67108866	246.14894	643.069765625	7340_sirius_7786	7786
-4989	1	1	1	1	0.23409958564877786	-236.80830406007567	0.9994974874371859	30.760119220156977	C17H29NO	[M + Na]+	JGXUWMTXFIOODY	InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-11-14-18-15-16-12-9-10-13-17(16)19/h9-10,12-13,18-19H,2-8,11,14-15H2,1H3	ACMC-20mbbj	CCCCCCCCCCNCC1=CC=CC=C1O	6.0	60212	PubChem:(60212);PubChem class - safety and toxic	67108866	286.21468	853.5603759765625	10604_sirius_11360	11360
-4990	1	1	3	3	0.23409688925219665	-92.85505171772718	0.9999999999999999	62.56927436807244	C18H21NO3	[M + H]+	NKBBUUNAVOMVER	InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3	Norarmepavine	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC	2.9000001	317405;5221909;6995725;6995726;6999735;6999736	COCONUT:(CNP0115312);KNApSAcK:(27226);Natural Products:(UNPD24393 UNPD77732);PubChem:(317405 5221909 6995725 6995726 6999735 6999736);SuperNatural:(SN00134765 SN00134766);ZINC bio:(ZINC24717722 ZINC24717725);PubMed;KEGG Mine	8593121362	300.16019	300.0818610376492	2049_sirius_2104	2104
-4991	1	1	1	1	0.23400222331611592	-102.11789835571281	0.9999999999999999	102.80355331297281	C14H27NO	[M + H]+	ZRECPFOSZXDFDT	InChI=1S/C14H27NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(15)16/h2-13H2,1H3	1-Decyl-2-pyrrolidinone	CCCCCCCCCCN1CCCC1=O	4.30000019	171427	PubChem:(171427);NORMAN:(NS00033276)	262146	226.217	754.4461734597758	9434_sirius_10089	10089
-4992	1	1	1	1	0.23396698943641145	-118.15493758235365	0.9999999999999999	110.6207183688257	C14H19NO	[M + H]+	GSESDIFGJCCBHN	InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3	Alpha-Pyrrolidinobutiophenone	CCC(C(=O)C1=CC=CC=C1)N2CCCC2	3.0999999	23199082;93295052;93295053	NORMAN:(NS00017906);PubChem class - safety and toxic;Training Set;PubChem:(23199082 93295052 93295053);additional	67911682	218.15426	605.412304649353	6507_sirius_6863	6863
-4993	1	1	1	1	0.2339640858827779	-251.83292642156584	0.9999999999999999	42.13669405214509	C18H23NO5	[M + Na]+	JIFCUHLDAWXNNS	InChI=1S/C18H23NO5/c1-4-15-12-19(9-10-23-15)18(21)8-6-14-5-7-16(24-13(2)20)17(11-14)22-3/h5-8,11,15H,4,9-10,12H2,1-3H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-, acetate	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	2.0999999	6445050	PubChem:(6445050);PubChem class - safety and toxic	67108866	356.14729	507.73257812500003	4640_sirius_4827	4827
-4994	1	1	1	1	0.23389749265133958	-110.82513464643883	0.9999999999999999	100.26647592335725	C14H23NO	[M + H]+	BFZBGTMIBOQWBA	InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3	Sarmentine	CCCCCC=CC=CC(=O)N1CCCC1	3.70000005	157276;6440616;46935132;71752156	COCONUT:(CNP0194124);HMDB:(38840);KNApSAcK:(31306);Natural Products:(UNPD12770);PubChem:(157276 6440616 46935132 71752156);SuperNatural:(SN00261411);CHEBI:(70092);PubChem class - bio and metabolites;MeSH:(6440616);PubMed	19955838	222.18566	643.8040820312499	7363_sirius_7809	7809
-4995	1	1	1	1	0.23370727332933547	-214.27714663011943	0.9999999999999999	115.62056701074911	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26417	943.9360937499999	11908_sirius_12784	12784
-4996	1	1	2	2	0.23365516364802474	-103.42150921314999	0.9999999999999999	216.4631370595951	C21H24O5	[M + H]+	XDZAGUJLDOPVEH	InChI=1S/C21H24O5/c1-5-8-21(12-19(23-3)16(22)11-20(21)24-4)14(2)9-15-6-7-17-18(10-15)26-13-25-17/h5-7,10-12,14H,1,8-9,13H2,2-4H3	null	CC(CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)OC)CC=C	4.35690069	""	COCONUT:(CNP0382868);Natural Products:(UNPD175382);SuperNatural:(SN00302805)	3178496	357.16999	686.8218853759765	8237_sirius_8778	8778
-4997	1	1	1	1	0.23357914338571037	-41.19788568621871	0.9999999999999999	118.35124187519455	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17977	548.9003124999999	5454_sirius_5709	5709
-4998	1	1	1	2	0.2335045360463859	-367.10902004589065	0.9924623115577889	68.92118297675395	C25H44O16	[M - H2O + H]+	XDMYMALKBPGZDQ	InChI=1S/C25H44O16/c1-3-5-6-7-11(4-2)39-24-21(33)19(31)16(28)13(41-24)9-36-23-20(32)18(30)17(29)14(40-23)10-38-25(35)22(34)15(27)12(26)8-37-25/h4,11-24,26-35H,2-3,5-10H2,1H3	null	CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3(C(C(C(CO3)O)O)O)O)O)O)O)O)O)O	-2.83363152	""	COCONUT:(CNP0201402)	2097152	583.26055	316.2815625	2294_sirius_2360	2360
-4999	1	1	1	1	0.23349575433806588	-289.95478939604067	0.9999999999999999	31.332492250139307	C21H28N2O5	[M + H]+	KEDYTOTWMPBSLG	InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)	Ramiprilat	CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	2.76692891	5464096;18654870;23276983;45040336;45480143;46782853;46782854;49849867;67816588;67852368;67885141;69166186;69201286;69461632;69461633;71751965;71751966;71751967;71751968;70398603;118797557;131668461;131705335;131706043;133687075;133687076;133687077;134689740;137796068	HMDB:(60579);additional;MeSH:(5464096);PubMed;NORMAN:(NS00009912);COCONUT:(CNP0274644);PubChem:(5464096 18654870 23276983 45040336 45480143 46782853 46782854 49849867 67816588 67852368 67885141 69166186 69201286 69461632 69461633 71751965 71751966 71751967 71751968 70398603 118797557 131668461 131705335 131706043 133687075 133687076 133687077 134689740 137796068);CHEBI:(77363);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	120340590	389.208	488.1125	4380_sirius_4544	4544
-5000	1	1	1	1	0.23342497580239002	-94.32376175872534	0.9999999999999999	90.7799771636081	C13H16O4	[M + H]+	FDYLVSINANJYBC	InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3	4-Allyl-2,6-dimethoxyphenyl acetate	CC(=O)OC1=C(C=C(C=C1OC)CC=C)OC	2.80700922	21627673	COCONUT:(CNP0108921);Natural Products:(UNPD141772);PubChem:(21627673);SuperNatural:(SN00270684)	3178498	237.1125	616.86375	6748_sirius_7131	7131
-5001	1	1	1	1	0.23340854771162706	-6.636113655198813	0.9999999999999999	3128.646805261044	C23H42NO7P	[M + H]+	NTBBASCGALPTDC	InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)	1-18:3-lysoPE	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	1.10000002	25244635;25244636;52925148;90658600;134753565	COCONUT:(CNP0104981);HMDB:(11509);PubChem:(25244635 25244636 52925148 90658600 134753565);PubChem class - bio and metabolites;Biocyc:(CPD-8357);Lipid:(LPE(18:3))	4313843722	476.27801	687.0184375000001	8246_sirius_8787	8787
-5002	1	1	1	1	0.23338330031693438	-72.82381246135614	0.9999999999999999	99.46654638554281	C12H20O10	[M - H4O2 + H]+	GLEFGUONDOLGII	InChI=1S/C12H20O10/c13-1-4-6(16)8(18)9-11(19-4)22-12(3-15)10(20-9)7(17)5(2-14)21-12/h4-11,13-18H,1-3H2	2,3''-Anhydrosucrose	C(C1C(C(C2C(O1)OC3(C(O2)C(C(O3)CO)O)CO)O)O)O	-3.4000001	195676	MeSH:(195676);PubChem:(195676);PubMed	70	289.09237	62.514307941053666	215_sirius_223	223
-5003	1	1	1	1	0.23336927321291687	-223.29877312920914	0.9994974874371858	22.06028992472889	C16H19NO4	[M + Na]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	312.12134	418.00863281249997	3508_sirius_3623	3623
-5004	1	1	1	1	0.23317472673512754	-42.34992212485096	0.0	39.58354242428775	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40542	922.8676245117188	11581_sirius_12427	12427
-5005	1	1	1	1	0.23313408264635027	-30.3500172011374	0.9999999999999999	75.09095022584201	C22H22O11	[M + H]+	GSFDOOHGKOHDEL	InChI=1S/C22H22O11/c1-31-13-4-8(2-3-10(13)24)9-7-32-21-15(17(9)27)11(25)5-12(26)16(21)22-20(30)19(29)18(28)14(6-23)33-22/h2-5,7,14,18-20,22-26,28-30H,6H2,1H3	null	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O	0.200000003	20831111;44257304	COCONUT:(CNP0268600);KNApSAcK:(6132);Natural Products:(UNPD12169);PubChem:(20831111 44257304);SuperNatural:(SN00299674)	3178514	463.12428	316.6888793945312	2299_sirius_2365	2365
-5006	1	1	2	2	0.233130219364047	-92.48327963802569	0.9999999999999999	111.2343764052701	C14H18O4	[M + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	251.12801	630.70125	7061_sirius_7470	7470
-5007	1	1	1	1	0.23310705608658208	-220.28492618648323	0.9999999999999999	111.52468967813087	C13H19NO	[M + H]+	FYEDVVFLFWFKNZ	InChI=1S/C13H19NO/c1-10-4-5-13(11-6-8-15-9-11)14-7-2-3-12(10)14/h6,8-10,12-13H,2-5,7H2,1H3	null	CC1CCC(N2C1CCC2)C3=COC=C3	2.70000005	10845914;13838246;13838247;13838248;25265918;101608029;101608030	COCONUT:(CNP0228717);Natural Products:(UNPD131201);PubChem:(10845914 13838246 13838247 13838248 25265918 101608029 101608030);SuperNatural:(SN00342584)	3178498	206.15439	682.2900390625	8161_sirius_8685	8685
-5008	1	1	1	1	0.23309845111671518	-167.52500032108998	0.9999999999999999	39.39245841258801	C15H15NO3	[M + H]+	AVVOMQBZPZJLJP	InChI=1S/C15H15NO3/c1-18-12-9-6-10-13(19-2)14(12)15(17)16-11-7-4-3-5-8-11/h3-10H,1-2H3,(H,16,17)	Oprea1_419362	COC1=C(C(=CC=C1)OC)C(=O)NC2=CC=CC=C2	2.89207244	835468	MeSH:(835468);PubChem:(835468);PubMed	70	258.11259	512.815	4718_sirius_4911	4911
-5009	1	1	1	1	0.23299241772552776	-51.65137883562806	0.9999999999999999	205.12981593004088	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41081	667.0961462194243	7745_sirius_8214	8214
-5010	1	1	1	3	0.23295323696000034	-354.40002079293134	0.6296482412060302	51.578335998345445	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26096	399.55375000000004	3328_sirius_3434	3434
-5011	1	1	1	1	0.2329164684336662	-175.18044581066016	0.7065326633165829	80.22385631043413	C33H42O16	[M + H3N + H]+	WQKGKWDHSZRONT	InChI=1S/C33H42O16/c1-15-29(48-23(37)9-6-17-4-7-19(42-3)8-5-17)28(41)30(45-16(2)36)33(44-15)46-21-12-18(13-34)24-20(21)10-11-43-31(24)49-32-27(40)26(39)25(38)22(14-35)47-32/h4-12,15,20-22,24-35,38-41H,13-14H2,1-3H3	Buddlejoside A2, 6	CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)OC(=O)C)O)OC(=O)C=CC5=CC=C(C=C5)OC	-0.899999976	57340455;101614937	COCONUT:(CNP0232301);Natural Products:(UNPD152110);PubChem:(57340455 101614937);SuperNatural:(SN00233536)	3178498	712.28217	481.410703125	4290_sirius_4446	4446
-5012	1	1	1	1	0.2328960562268714	-34.81366282696893	0.9999999999999999	115.28732941980833	C24H38O11	[M + H]+	FFYPJOJFUJFYAT	InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3	Eriojaposide A	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C	-2.0	6442880;9892275;13877687;101707486;101805525	COCONUT:(CNP0106996);HMDB:(38028);KNApSAcK:(45920);Natural Products:(UNPD68488 UNPD135286 UNPD22347 UNPD210555);PubChem:(6442880 9892275 13877687 101707486 101805525);SuperNatural:(SN00255829 SN00040359 SN00040357 SN00402900 SN00163807 SN00040358);ZINC bio:(ZINC67911181 ZINC67911184 ZINC67911186);PubChem class - bio and metabolites;MeSH:(9892275 13877687);KEGG:(C17888);PubMed	19964254	503.24939	321.454375	2354_sirius_2423	2423
-5013	1	1	1	1	0.23284777082093908	-413.3628065276539	0.9999999999999999	112.84889237020393	C33H36O20	[M + H]+	XREBVQZARASVPM	InChI=1S/C33H36O20/c1-8-20(38)24(42)29(52-32-26(44)22(40)19(37)9(2)49-32)28(48-8)18-13(36)7-16-17(21(18)39)12(35)6-14(50-16)10-3-4-11(34)15(5-10)51-33-27(45)23(41)25(43)30(53-33)31(46)47/h3-9,19,22-30,32-34,36-37,39-45H,1-2H3,(H,46,47)	null	CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)O)O)O)O	-1.89999998	131833674	HMDB:(127311);PubChem:(131833674);PubChem class - bio and metabolites	16777226	753.18808	285.16484375000005	1817_sirius_1866	1866
-5014	1	1	1	1	0.23281361402852122	-360.18922256836845	0.9999999999999999	119.00809681867523	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31644	944.53125	11915_sirius_12791	12791
-5015	1	1	1	1	0.2328113098700096	-81.2853325237732	0.9999999999999999	116.69097757248042	C18H21NO3	[M + H]+	XIEZJSPLHXEHSK	InChI=1S/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-17(20)18(22-2)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3	12-O-methylcoclaurine	COC1=CC=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O	2.9000001	487554;10424830;24944443	COCONUT:(CNP0035054 CNP0200213);KNApSAcK:(34979);Natural Products:(UNPD21455 UNPD190500);PubChem:(487554 10424830 24944443);SuperNatural:(SN00339000 SN00355341 SN00132022 SN00132023);ZINC bio:(ZINC06484333 ZINC06484346);PubMed;KEGG Mine	8593121362	300.16018	237.54515625	1204_sirius_1235	1235
-5016	1	1	1	1	0.23280437643361826	-106.89047946884202	0.9889447236180906	41.3210659369184	C20H18O7	[M + H]+	BRYJSPGJWTUCLS	InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)	null	COC1=C(C=CC(=C1)C=CC(=O)O)OC2=C(C=C(C=C2)C=CC(=O)O)OC	3.29999995	10642886;85216643	COCONUT:(CNP0180845);Natural Products:(UNPD106416);PubChem:(10642886 85216643);SuperNatural:(SN00401266);PubMed	3178562	371.11378	488.47125000000005	4387_sirius_4552	4552
-5017	1	1	1	1	0.23279031392341104	-159.80354703165133	0.9999999999999999	156.8468525884377	C23H30O4	[M + H]+	CKFBRGLGTWAVLG	InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3	Nestoron	CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C	2.9000001	108059;6918466;9951283;23297360;50986314;68584330;129606852;138107584	COCONUT:(CNP0074762);PubChem:(108059 6918466 9951283 23297360 50986314 68584330 129606852 138107584);CHEBI:(135563);MeSH:(108059);PubMed;PubChem class - drug	35651686	371.22197	786.691875	9827_sirius_10521	10521
-5018	1	1	1	1	0.2327404117680772	-61.04212788437786	0.9999999999999999	134.2573807706577	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41035	734.3342873978615	9149_sirius_9774	9774
-5019	1	1	1	1	0.2326923483489246	-407.6291701162908	0.9999999999999999	72.61220772079808	C31H41NO5	[M + H]+	HYPGZTAORBPAHX	InChI=1S/C31H41NO5/c1-30-16-13-23(34)19-21(30)5-8-24-25-9-10-27(31(25,2)17-14-26(24)30)37-29(36)12-11-28(35)32-18-15-20-3-6-22(33)7-4-20/h3-4,6-7,19,24-27,33H,5,8-18H2,1-2H3,(H,32,35)	(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate	CC12CCC3C(C1CCC2OC(=O)CCC(=O)NCCC4=CC=C(C=C4)O)CCC5=CC(=O)CCC35C	5.49880314	3812426;6575035;16403557;25573372;40824919;49827797;124900428;124900429;124900430;124900431;135639439	COCONUT:(CNP0260532);PubChem:(3812426 6575035 16403557 25573372 40824919 49827797 124900428 124900429 124900430 124900431 135639439);SuperNatural:(SN00088798 SN00079902);ZINC bio:(ZINC08789905 ZINC12880698)	3153922	508.30638	796.2262499999999	9916_sirius_10619	10619
-5020	1	3	1	2	0.23268988195089146	-181.64684437051366	0.031658291457286436	77.57084535286879	C12H20N2O4	[M + Na]+	KCHBZKXCYRHBDY	InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2	4,7,10,13-Tetraoxahexadecanedinitrile	C(COCCOCCOCCOCCC#N)C#N	-1.0	93786	PubChem:(93786);NORMAN:(NS00033778)	262146	279.13151	505.4971466827393	4608_sirius_4794	4794
-5021	1	2	1	3	0.2326893055108815	-559.1804621155543	0.15527638190954773	50.83364442248883	C31H25NO10	[M + H]+	NEGFOOIJTGORRT	InChI=1S/C31H25NO10/c1-12-24(34)23-22-19(30(12)42-31-29(39)28(38)25(35)13(2)40-31)9-16-11-32-10-15(16)5-4-6-17-20(41-14(3)33)8-7-18(26(23)36)21(17)27(22)37/h7-8,10-11,13,25,28-29,31,35,38-39H,6,9H2,1-3H3/p+1	null	CC1C(C(C(C(O1)OC2=C3CC4=CN=C[C+]4C#CCC5=C(C=CC6=C5C(=O)C3=C(C6=O)C(=C2C)O)OC(=O)C)O)O)O	0.0	""	COCONUT:(CNP0037607)	2097152	572.15634	258.05625	1419_sirius_1456	1456
-5022	1	1	1	1	0.23265479547679221	-414.51850391237076	0.9999999999999999	48.29573267000907	C33H45NO7	[M + H]+	DUKDVBVPSCXKKO	InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3	3-[10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NCCC6=CC(=C(C=C6)OC)OC)O	4.62240696	3805450;16402626;44663578;99569970;99569971;99569972;99569973;124901262;124901263;124901264;135639121	COCONUT:(CNP0287547);PubChem:(3805450 16402626 44663578 99569970 99569971 99569972 99569973 124901262 124901263 124901264 135639121);SuperNatural:(SN00108835);ZINC bio:(ZINC70692358)	3153922	568.32793	492.4275	4429_sirius_4594	4594
-5023	1	1	1	1	0.23263421683200972	-275.8497286535837	0.9999999999999999	76.08186566323299	C18H23NO5	[M + H]+	HZEOENYXYFFKIU	InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3	(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate	CC(=O)N1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	2.4000001	1581571;738806;3788763;6934565;24867669	COCONUT:(CNP0309475);Natural Products:(UNPD67183 UNPD84932);PubChem:(1581571 738806 3788763 6934565 24867669);SuperNatural:(SN00276589 SN00021133);ZINC bio:(ZINC14930191);additional;Training Set	3727362	334.16551	462.09562500000004	4036_sirius_4175	4175
-5024	1	1	1	1	0.23262206246203812	-293.94199123932526	0.9999999999999999	101.73844023827257	C30H47NO3	[M + H]+	YEKUREUPHOHRBM	InChI=1S/C30H47NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h19-22,24,34H,1,8-17H2,2-7H3,(H,32,33)	Lup-20(29)-en-28-oic acid, 3-(hydroxyimino)-	CC(=C)C1CCC2(C1C3CCC4C5(CCC(=NO)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O	8.10000038	3828175;5934065;9579294;9690073;10790510;9890858;18397802;20844821;16396820;51020985;124899298;124899299;124411269	COCONUT:(CNP0056118 CNP0366865);PubChem:(3828175 5934065 9579294 9690073 10790510 9890858 18397802 20844821 16396820 51020985 124899298 124899299 124411269);SuperNatural:(SN00099911 SN00112801 SN00098348 SN00112803 SN00078102 SN00099910 SN00078103 SN00112802);PubMed;ZINC bio:(ZINC08762630 ZINC08762634 ZINC27101794 ZINC35361444 ZINC35361445 ZINC72330354 ZINC72330355 ZINC72330356)	3153986	470.36369	1025.6271838378907	13002_sirius_14023	14023
-5025	1	1	1	1	0.23250337411047922	-85.92182299738411	0.9999999999999999	134.62982910959516	C14H16O3	[M + H]+	ZHHUKOQYRGQWAS	InChI=1S/C14H16O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8H,1-4H3	Buten-1-one, 1-(5-acetyl-2-methoxyphenyl)-3-methyl-	CC(=CC(=O)C1=C(C=CC(=C1)C(=O)C)OC)C	2.70000005	14104352	COCONUT:(CNP0162448);Natural Products:(UNPD155518);PubChem:(14104352);SuperNatural:(SN00326665)	3178498	233.1174	712.933720703125	8760_sirius_9345	9345
-5026	1	1	1	1	0.2324276863670101	-60.47114577148196	0.9999999999999999	94.53128159640082	C22H31NO3	[M + H]+	DOGZABSTLUIXJO	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)	(2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide	CC(C)CNC(=O)C=CCCCCCCC=CC1=CC2=C(C=C1)OCO2	5.8172946	16041827;73224847	COCONUT:(CNP0135803);Natural Products:(UNPD118389 UNPD220263);PubChem:(16041827 73224847);SuperNatural:(SN00158971);PubMed	3178562	358.23761	771.2850000000001	9656_sirius_10326	10326
-5027	1	1	1	1	0.2323719387227151	-55.84621787688943	0.9999999999999999	43.13620983641748	C12H16O4	[M - H2O + H + H]+	VSWFXSSYWWNFNF	InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3	Methyl 3,4-Dimethoxydihydrocinnamate	COC1=C(C=C(C=C1)CCC(=O)OC)OC	2.31480885	520347	COCONUT:(CNP0324980);Natural Products:(UNPD87518);PubChem:(520347);PubMed	2129986	208.10968	703.165	8510_sirius_9073	9073
-5028	1	1	1	1	0.23234026103379601	-337.06458059971783	0.9999999999999999	29.110281529025013	C28H39NO4	[M + H]+	WOEDXTWDPRNPMZ	InChI=1S/C28H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-33-26-21-16-15-20-25(26)29-27(30)23-18-13-14-19-24(23)28(31)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,29,30)(H,31,32)	null	CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O	8.89999962	51001376	MeSH:(51001376);PubChem:(51001376);PubMed	70	454.2955	725.7725	9011_sirius_9625	9625
-5029	1	1	1	1	0.23226753163663647	-350.6164018898806	0.9999999999999999	92.55824649871005	C20H30N2O3	[M + H]+	JHXPWISJVYKOAZ	InChI=1S/C20H30N2O3/c1-4-9-21-20(24)11-16-8-10-22(13-15(16)5-2)14-17-6-7-18(25-3)12-19(17)23/h4,6-7,12,15-16,23H,1,5,8-11,13-14H2,2-3H3,(H,21,24)	2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-prop-2-enylacetamide	CCC1CN(CCC1CC(=O)NCC=C)CC2=C(C=C(C=C2)OC)O	2.79999995	11941201;11941202	COCONUT:(CNP0013483 CNP0034760);PubChem:(11941201 11941202);SuperNatural:(SN00014663);ZINC bio:(ZINC08295711)	3153922	347.23347	667.775	7793_sirius_8269	8269
-5030	1	1	1	1	0.23224583430902598	-223.18898483289755	0.9999999999999999	37.053611825067705	C19H21NO5	[M + Na]+	OLATZDOEOPQUNF	InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)	CBMicro_043674	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC(=C(C=C2)OC)OC)OC	3.36134076	1684024;777528;777530	COCONUT:(CNP0009767);Training Set;PubChem:(1684024 777528 777530);PubMed	2113602	366.13142	535.8297705078126	5196_sirius_5424	5424
-5031	1	1	1	1	0.23222990350663167	-149.47466420633984	0.9999999999999999	8.659350448991518	C18H27NO	[M + Na]+	PNBOVNQKGVTJLP	InChI=1S/C18H27NO/c1-19-13-7-6-10-16(19)14-20-18-12-5-3-9-15-8-2-4-11-17(15)18/h2,4,8,11,16,18H,3,5-7,9-10,12-14H2,1H3	1-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yloxymethyl)piperidine	CN1CCCCC1COC2CCCCC3=CC=CC=C23	3.79999995	218332	PubChem:(218332);PubChem class - safety and toxic	67108866	296.19906	836.2221875	10376_sirius_11117	11117
-5032	1	1	1	1	0.2321834056547157	-234.3486783974224	0.9999999999999999	185.24349690332866	C22H31NO2	[M + H]+	DUXZAXCGJSBGDW	InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3	Desfesoterodine	CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C	4.4000001	9819382;9927971;12972417;21476694;25271905;45039475;58250174;58250176;58312571;58312573;58312579;76973158;87320894;131708436	HMDB:(13973);PubChem:(9819382 9927971 12972417 21476694 25271905 45039475 58250174 58250176 58312571 58312573 58312579 76973158 87320894 131708436);MeSH:(9819382);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8657059918	342.24312	538.48466796875	5270_sirius_5505	5505
-5033	1	1	1	1	0.2321772831246759	-81.46233931542741	0.9999999999999999	33.818973224001844	C20H22O5	[M + Na]+	UFRWYJPCKJQGLO	InChI=1S/C20H22O5/c1-5-25-16-9-7-15(8-10-16)17(21)11-6-14-12-18(22-2)20(24-4)19(13-14)23-3/h6-13H,5H2,1-4H3	Ambcb6017260	CCOC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.9000001	2880708;5346271	PubChem:(2880708 5346271);PubMed;CHEBI:(116947)	98	365.13608	548.56	5443_sirius_5696	5696
-5034	1	1	1	1	0.2320818449651235	-253.96527274541512	0.9999999999999999	43.38539197856325	C23H27NO2	[M + Na]+	DLDHCDKBXVNGMC	InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-9-18-21(25)11-10-17-19-12-16(4)22(26)13-20(19)24-23(17)18/h6,8,10-13,24-26H,5,7,9H2,1-4H3	1-(3,7-dimethylocta-2,6-dienyl)-6-methyl-9H-carbazole-2,7-diol	CC1=CC2=C(C=C1O)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)O	6.80000019	375153;5467515	COCONUT:(CNP0180900);KNApSAcK:(24701);Natural Products:(UNPD9874);PubChem:(375153 5467515)	2129938	372.19378	844.5525	10487_sirius_11230	11230
-5035	1	1	1	1	0.23207939717823253	-253.58643873996286	0.9999999999999999	76.578344954271	C14H15NO5	[M + H]+	UZJGVXSQDRSSHU	InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2	Eureco HC	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC(=O)OO	1.9414736	9860421	NORMAN:(NS00007499);PubChem class - safety and toxic;PubChem:(9860421)	67371010	278.10294	329.27625	2474_sirius_2547	2547
-5036	1	1	1	3	0.23203637545438455	-451.2124424805223	0.485427135678392	36.095455185780665	C23H25N5O7	[M + H]+	ZCZHTWBKBLMIQM	InChI=1S/C23H25N5O7/c24-17-5-2-1-4-16(17)21(30)25-13-20(29)26-18(12-14-7-9-15(10-8-14)28(34)35)22(31)27-11-3-6-19(27)23(32)33/h1-2,4-5,7-10,18-19H,3,6,11-13,24H2,(H,25,30)(H,26,29)(H,32,33)	o-Aminobenzoyl-Gly-p-Nitro-Phe-Pro	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)C3=CC=CC=C3N)C(=O)O	1.89999998	128860;19693536;92852211;92852212;92852213	NORMAN:(NS00053562);MeSH:(128860);PubChem:(128860 19693536 92852211 92852212 92852213);PubMed	262214	484.18191	244.53875	1249_sirius_1281	1281
-5037	1	1	1	1	0.23201494903757652	-73.60972852485298	0.9999999999999999	137.8047771728142	C22H24O6	[M + H]+	HTBWBWWADZJXID	InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3	Wuweizisu C	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3	5.0	119112;443027;13652149;13652150	SuperNatural:(SN00024273 SN00002359 SN00002360);ZINC bio:(ZINC01611127 ZINC01611128 ZINC17968619);additional;MeSH:(119112 443027);PubMed;COCONUT:(CNP0233097);KNApSAcK:(2634);Natural Products:(UNPD68560 UNPD112941);PubChem:(119112 443027 13652149 13652150);CHEBI:(10044);KEGG:(C10893);PubChem class - safety and toxic;Training Set	70836598	385.16523	691.804375	8318_sirius_8867	8867
-5038	1	1	1	1	0.23197529082490773	-317.9076293620186	0.0	44.580481944955416	C24H28N2O10	[M + H]+	BOMWLYNXTGNSSE	InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)	(CH3)2-Bapta	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O	2.9000001	123719	MeSH:(123719);PubChem:(123719);PubMed;CHEBI:(60889)	102	505.18228	245.031875	1262_sirius_1296	1296
-5039	1	1	1	1	0.23196442054160357	-87.81538451141523	0.9999999999999999	133.26555861926354	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11757	676.3725	8052_sirius_8565	8565
-5040	1	1	1	1	0.23195239531288447	-289.5175970038402	0.7045226130653267	27.95509489889927	C27H29NO6	[M + H]+	PSLSAUUKCNYDQF	InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCC4=CC(=C(C=C4)OC)OC)C)C	4.4000001	1752594	COCONUT:(CNP0376904);PubChem:(1752594);SuperNatural:(SN00053709);PubMed;ZINC bio:(ZINC02096216)	3153986	464.20731	761.2078125	9511_sirius_10172	10172
-5041	1	1	1	1	0.2318673560907263	-177.98118858951753	0.9999999999999999	61.05343187282331	C22H21NO4	[M + H]+	VBCMXIZVHOISSD	InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24)	Oprea1_477342	COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)OC	4.19999981	987709	COCONUT:(CNP0010237);Training Set;PubChem:(987709)	2113538	364.15486	598.89796875	6354_sirius_6698	6698
-5042	1	1	1	1	0.23186004331852114	-132.63845848871827	0.9999999999999999	34.13280655255707	C14H17NO	[M + Na]+	KNOXUMZPTHELAO	InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2	1-Cinnamoylpiperidine	C1CCN(CC1)C(=O)C=CC2=CC=CC=C2	3.00177431	1551291;764160;223147	COCONUT:(CNP0145231);Natural Products:(UNPD186311 UNPD213821);Training Set;PubChem:(1551291 764160 223147);PubMed	2146370	238.12061	564.1591821813583	5722_sirius_6006	6006
-5043	1	1	1	1	0.23183120426612774	-35.291996746717636	0.9999999999999999	22.59140998603745	C42H78NO8P	[M + Na]+	RAPKGPDUGWBPHR	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1	1-a-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C	12.3000002	4139016;52922833;52922834;127263129;127263130;134763014;134763015	COCONUT:(CNP0084278);HMDB:(8199);PubChem:(4139016 52922833 52922834 127263129 127263130 134763014 134763015);CHEBI:(89532);PubChem class - bio and metabolites;YMDB:(2000);Lipid:(PC 34:3)	4313907242	778.53822	952.059479980426	11981_sirius_12869	12869
-5044	1	2	1	3	0.23182251198404027	-337.12244537950187	0.09246231155778896	53.95541237067195	C24H30N6O6	[M + H]+	SBCDETAPNIEMGJ	InChI=1S/C24H30N6O6/c1-4-35-24(34)29-12-10-28(11-13-29)14-18(36-22(32)17-8-6-5-7-9-17)15-30-16-25-20-19(30)21(31)27(3)23(33)26(20)2/h5-9,16,18H,4,10-15H2,1-3H3	Theophylline, 7-(2-benzoyloxy-3-(4-ethoxycarbonyl-1-piperazinyl)propyl)-	CCOC(=O)N1CCN(CC1)CC(CN2C=NC3=C2C(=O)N(C(=O)N3C)C)OC(=O)C4=CC=CC=C4	1.26730609	209538;92855935;92855936	PubChem:(209538 92855935 92855936);PubChem class - safety and toxic	67108866	499.22923	305.9471875	2160_sirius_2217	2217
-5045	1	1	1	1	0.23173358811773676	-239.64962599863748	0.9999999999999999	90.38540476705832	C28H43NO6	[M + H]+	OJCKRNPLOZHAOU	InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)	Borrelidin	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	5.5999999	99339;310900;5357974;6374139;5459085;6436801;6477012;12137312;17757208;23724539;46926331;46926332;70940715;70940716;90660447;94248154;94986566;94986567;94986568;124526835;124930431;124930432;133655849;131858071	additional;MeSH:(99339 310900 5357974 5459085 6436801 6477012 23724539 133655849);PubMed;NORMAN:(NS00011694);COCONUT:(CNP0239557);KNApSAcK:(47195);Natural Products:(UNPD211623 UNPD108739 UNPD86119);PubChem:(99339 310900 5357974 6374139 5459085 6436801 6477012 12137312 17757208 23724539 46926331 46926332 70940715 70940716 90660447 94248154 94986566 94986567 94986568 124526835 124930431 124930432 133655849 131858071);CHEBI:(78661);PubChem class - bio and metabolites;KEGG:(C15687);PubChem class - safety and toxic;Training Set;Biocyc:(CPD0-1348)	86821238	490.31704	566.6551562499999	5747_sirius_6032	6032
-5046	1	1	1	1	0.23170364061527657	-80.4938747474378	0.9954773869346732	35.301317356783656	C24H30O8	[M + Na]+	AEHVJHNZMATJKQ	InChI=1S/C24H30O8/c1-8-9-16-10-18(27-4)24(19(11-16)28-5)31-14(2)22(26)17-12-20(29-6)23(30-7)21(13-17)32-15(3)25/h8-14,22,26H,1-7H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC(=O)C)OC)OC)O)OC	3.79999995	66552371	COCONUT:(CNP0118132);Natural Products:(UNPD227160);PubChem:(66552371)	2129922	469.18414	624.2125	6915_sirius_7311	7311
-5047	1	3	1	3	0.2316742428499809	-496.3730084481889	0.018592964824120605	51.513677765978535	C29H39N5O9	[M + H]+	DOGQITILNDNRKT	InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)	null	CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3(C(=O)C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	0.600000024	101769947;122706448;122706449	MeSH:(101769947 122706448);PubChem:(101769947 122706448 122706449);PubMed;CHEBI:(142709)	102	602.28216	307.7678125	2187_sirius_2244	2244
-5048	1	1	1	1	0.23164446869943614	-49.58807075063544	0.9999999999999999	203.18059102156317	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.4108	876.0484375000001	10903_sirius_11677	11677
-5049	1	1	1	1	0.23158675058431494	-137.65796268594403	0.9999999999999999	100.52526420318812	C19H18O4	[M + H]+	SQEKGAVAEOAXJU	InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3	[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate	COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC=CC=C2)O	3.88841844	5316043;11978003;73159724;129628942	COCONUT:(CNP0253950);Natural Products:(UNPD133292 UNPD54685);PubChem:(5316043 11978003 73159724 129628942);SuperNatural:(SN00159374 SN00357346 SN00160113)	3178498	311.12843	391.274638671875	3228_sirius_3325	3325
-5050	1	1	1	1	0.23157482267786741	-381.50581632080184	0.9999999999999999	44.44495254213872	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.29116	694.63970703125	8356_sirius_8909	8909
-5051	1	1	1	1	0.2315658008643723	-38.20275159720513	0.9999999999999999	51.4066257948262	C27H30O16	[M + Na]+	LKZDFKLGDGSGEO	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2	Panasenoside	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-0.899999976	5282155;5488766;9986191;13647412;10371538;22524567;25245637;44258739;44258802;90658606;124899888;124899889;124899890;124899891;135398083	HMDB:(37534);SuperNatural:(SN00238447 SN00315649 SN00157346 SN00161294 SN00261685 SN00276451);additional;MeSH:(5282155 5488766 44258802);Plantcyc:(CPD-15105 CPD-8067);PubMed;COCONUT:(CNP0176860 CNP0246678 CNP0416756);KNApSAcK:(5157);Natural Products:(UNPD82861 UNPD115530 UNPD124552 UNPD156615 UNPD46517 UNPD118324);PubChem:(5282155 5488766 9986191 13647412 10371538 22524567 25245637 44258739 44258802 90658606 124899888 124899889 124899890 124899891 135398083);CHEBI:(80528 139414 31743);PubChem class - bio and metabolites;KEGG:(C16490 C12634);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-8067 CPD-15105)	87738750	633.14261	266.3803125	1537_sirius_1576	1576
-5052	1	6	1	4	0.23151720487077407	-448.66255670850404	0.026633165829145728	19.51979221812052	C28H36N6O5	[M + K]+	OKDMHDCSXOJAGB	InChI=1S/C28H36N6O5/c1-15(2)22(25(37)32-20(14-21(29)35)24(36)30-16-8-4-5-9-16)34-26(38)28(3)23-18(12-13-33(28)27(34)39)17-10-6-7-11-19(17)31-23/h6-7,10-11,15-16,20,22,31H,4-5,8-9,12-14H2,1-3H3,(H2,29,35)(H,30,36)(H,32,37)	null	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC1CCCC1)N2C(=O)C3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)C	1.60000002	4836883;16403407	COCONUT:(CNP0387380);PubChem:(4836883 16403407);ZINC bio:(ZINC70698558)	2105346	575.23746	496.64625	4510_sirius_4682	4682
-5053	1	1	1	3	0.23145853533015426	-380.28638351789556	0.8517587939698492	27.686229984965035	C29H35N3O8	[M + H]+	BUDABURPHLLGEK	InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)	null	CC(=O)OC1CCC2CC(N(C2C1)C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)N	1.89999998	70687366	COCONUT:(CNP0123584);Natural Products:(UNPD218427);PubChem:(70687366);PubMed	2129986	554.24788	505.19916015625	4610_sirius_4797	4797
-5054	1	1	1	1	0.23142276553539265	-436.93698945638755	0.9994974874371859	36.96407948091515	C44H50N2O8	[M + Na]+	XFGSWXHDUQWLTD	InChI=1S/C44H50N2O8/c1-26(2)5-4-18-54-42-25-31(24-40(51)44(42)52)29-8-11-34-33-12-10-32(47)22-30(33)9-13-36(34)46-43-21-28(16-17-45-43)19-35(39(50)23-29)37(48)14-6-27-7-15-38(49)41(20-27)53-3/h7,9-10,12-13,15-17,20-22,24-26,29,35,37,47-49,51-52H,4-6,8,11,14,18-19,23H2,1-3H3,(H,45,46)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)C2CCC3=C(C=CC4=C3C=CC(=C4)O)NC5=NC=CC(=C5)CC(C(=O)C2)C(CCC6=CC(=C(C=C6)O)OC)O	9.08220673	""	COCONUT:(CNP0089643 CNP0187072);SuperNatural:(SN00175912)	3145728	757.34641	719.075	8883_sirius_9480	9480
-5055	1	1	1	1	0.2314003161323581	-142.76116520326315	0.9999999999999999	72.18150055569328	C14H16O4	[M + H]+	BVALWPRSDDHKIU	InChI=1S/C14H16O4/c1-4-16-12-7-10-9(3)6-14(15)18-11(10)8-13(12)17-5-2/h6-8H,4-5H2,1-3H3	Oprea1_723798	CCOC1=C(C=C2C(=C1)C(=CC(=O)O2)C)OCC	2.5	688976	COCONUT:(CNP0121478);PubChem:(688976);SuperNatural:(SN00000908);ZINC bio:(ZINC00058068);additional;Training Set;PubMed	3694658	249.11227	545.5474609375001	5378_sirius_5620	5620
-5056	1	1	1	1	0.23137929028895554	-245.990527719658	0.9999999999999999	48.803404958251164	C16H21NO5	[M + H]+	WQQOKAKJKDTIBY	InChI=1S/C16H21NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-11,17H,4-6H2,1-3H3	CBMicro_044664	CCOC1=CC=C(C=C1)NC=C(C(=O)OCC)C(=O)OCC	3.5999999	2267551	PubChem:(2267551);NORMAN:(NS00003055)	262146	308.14975	318.2981640625	2320_sirius_2387	2387
-5057	1	1	1	1	0.23137320752543164	-251.75134217406722	0.9999999999999999	35.43997848878453	C18H26N2O4	[M + H]+	DGMKFQYCZXERLX	InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)	Binoside	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1	2.4000001	4922;6603906;12803277;38988814;38988815;53314887	SuperNatural:(SN00002715 SN00002714);ZINC bio:(ZINC02033840 ZINC02033841);additional;MeSH:(4922);PubMed;NORMAN:(NS00004778);COCONUT:(CNP0134118 CNP0340810);PubChem:(4922 6603906 12803277 38988814 38988815 53314887);CHEBI:(32058 76267 76266 76268);PubChem class - safety and toxic;Training Set;PubChem class - drug	104620134	335.19704	513.2493425345422	4751_sirius_4946	4946
-5058	1	1	2	2	0.2313638911115335	-231.8425433819303	0.9999999999999999	54.94138420100893	C36H46O12	[M - H2O + H]+	STONXYGEXQFHEF	InChI=1S/C36H46O12/c1-10-18(4)29(40)48-32-33(5,6)21(15-22(37)44-9)35(8)20-11-13-34(7)24(25(38)30(41)46-26(34)19-12-14-45-16-19)23(20)27(36(32,43)31(35)42)47-28(39)17(2)3/h10,12,14,16-17,20-21,25-27,32,38,43H,11,13,15H2,1-9H3	null	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C(C4=C3C(C1(C2=O)O)OC(=O)C(C)C)O)C5=COC=C5)C)C)CC(=O)OC)(C)C	3.20000005	72702845	COCONUT:(CNP0413524);Natural Products:(UNPD219479);PubChem:(72702845)	2129922	653.29744	871.1092187500001	10845_sirius_11617	11617
-5059	1	1	1	1	0.2313468942608905	-130.0724919439549	0.9999999999999999	7.237242883041183	C20H23NO5	[M + Na]+	MFEONICBEYWTEG	InChI=1S/C20H23NO5/c1-22-16-7-6-14(11-17(16)23-2)15(12-21)8-13-9-18(24-3)20(26-5)19(10-13)25-4/h6-7,9-11,15H,8H2,1-5H3	2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile	COC1=C(C=C(C=C1)C(CC2=CC(=C(C(=C2)OC)OC)OC)C#N)OC	3.4000001	1778763;1778765;3712390	COCONUT:(CNP0358657);PubChem:(1778763 1778765 3712390);ZINC bio:(ZINC02124052 ZINC02124054)	2105346	380.14748	581.05	6057_sirius_6384	6384
-5060	1	1	1	1	0.23130416806330492	-73.66872802767296	0.9999999999999999	56.87437643327445	C14H16O3	[M + H]+	ZHHUKOQYRGQWAS	InChI=1S/C14H16O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8H,1-4H3	Buten-1-one, 1-(5-acetyl-2-methoxyphenyl)-3-methyl-	CC(=CC(=O)C1=C(C=CC(=C1)C(=O)C)OC)C	2.70000005	14104352	COCONUT:(CNP0162448);Natural Products:(UNPD155518);PubChem:(14104352);SuperNatural:(SN00326665)	3178498	233.1176	579.83703125	6005_sirius_6323	6323
-5061	1	1	1	1	0.23129976675573788	-222.16973970300688	0.9999999999999999	71.50513307073977	C24H32N2O3	[M + H]+	KZCVZUGUGPNOHD	InChI=1S/C24H32N2O3/c1-3-19-16-26(17-21-9-10-22(29-2)14-23(21)27)12-11-20(19)13-24(28)25-15-18-7-5-4-6-8-18/h4-10,14,19-20,27H,3,11-13,15-17H2,1-2H3,(H,25,28)	N-benzyl-2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC=CC=C2)CC3=C(C=C(C=C3)OC)O	3.70000005	11912328;11912329	COCONUT:(CNP0150161 CNP0303266);PubChem:(11912328 11912329);SuperNatural:(SN00012444);ZINC bio:(ZINC05414404)	3153922	397.24958	468.67125	4126_sirius_4268	4268
-5062	1	1	1	1	0.2312963802612521	-20.972752778716945	0.9999999999999999	73.94222766528027	C27H30O16	[M + H]+	QQBFHNKJGBCSLG	InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2	Flavocannabiside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.70000005	14427450;21721996;44257930;44257952;92131312;99647917;97301495;101879259;102594479;122173221;125181754;125181755;125181756;125181757;138107468;138392127	COCONUT:(CNP0267432);KNApSAcK:(6200);Natural Products:(UNPD210748 UNPD99422 UNPD173407);PubChem:(14427450 21721996 44257930 44257952 92131312 99647917 97301495 101879259 102594479 122173221 125181754 125181755 125181756 125181757 138107468 138392127);SuperNatural:(SN00329730);KEGG Mine	8593113106	611.16053	266.3486004352569	1536_sirius_1575	1575
-5063	1	1	1	1	0.2312170920565889	-259.2112118787227	0.9999999999999999	117.76468484644877	C29H31NO6	[M + H]+	JWPDYQXEBZWTGL	InChI=1S/C29H31NO6/c1-30(29(31)21-9-7-8-10-23(21)32-2)14-13-19-16-26(35-5)28(36-6)27-20(19)12-11-18-15-24(33-3)25(34-4)17-22(18)27/h7-12,15-17H,13-14H2,1-6H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)C4=CC=CC=C4OC	5.69999981	121541019	PubChem:(121541019);COCONUT:(CNP0291074)	2097154	490.22291	364.973125	2940_sirius_3025	3025
-5064	1	1	2	2	0.23120260625873074	-64.9163125982016	0.9999999999999999	161.40679663801205	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.181	647.1951733398437	7421_sirius_7870	7870
-5065	1	1	1	1	0.23118430603328963	-248.54080558097615	0.9999999999999999	17.939866622895316	C23H29NO2	[M + Na]+	DTUPYPVUSZZFPO	InChI=1S/C23H29NO2/c25-23(26)17-7-5-3-1-2-4-6-12-18-24-21-15-10-8-13-19(21)20-14-9-11-16-22(20)24/h8-11,13-16H,1-7,12,17-18H2,(H,25,26)	9H-Carbazole-9-undecanoicacid	C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCCCCCCCCC(=O)O	6.5	3080930	MeSH:(3080930);PubChem:(3080930);PubMed	70	374.20948	871.25875	10849_sirius_11621	11621
-5066	1	1	1	1	0.2311816460334735	-92.40518380703233	0.9999999999999999	199.41024829398853	C20H20O5	[M + H]+	GGRIWHJBFXFKGS	InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3	denudatin A	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4	3.0	13336517;101028083;101370414	COCONUT:(CNP0174126);KNApSAcK:(31846);Natural Products:(UNPD25973 UNPD23009 UNPD137477 UNPD124633);PubChem:(13336517 101028083 101370414);SuperNatural:(SN00349890 SN00161852 SN00392055 SN00158410);MeSH:(13336517);PubMed	3178582	341.13902	604.495390625	6486_sirius_6842	6842
-5067	1	7	1	1	0.2311018508887807	-392.7056929441931	0.9989949748743717	54.20898078181343	C30H45N5O6	[M + K]+	GHFPMWYGLUOHEF	InChI=1S/C30H45N5O6/c1-17(2)15-22-28(37)31-13-11-20-16-21(9-10-23(20)40-8)41-24-12-14-35(26(24)29(38)32-22)30(39)25(18(3)4)33-27(36)19(5)34(6)7/h9-11,13,16-19,22,24-26H,12,14-15H2,1-8H3,(H,31,37)(H,32,38)(H,33,36)	null	CC(C)CC1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)N(C)C)OC	2.70508409	""	COCONUT:(CNP0179412);Natural Products:(UNPD121558);SuperNatural:(SN00349766)	3178496	610.30016	718.7574999999999	8877_sirius_9473	9473
-5068	1	1	1	1	0.23108670219900274	-238.75734937153803	0.9999999999999999	13.70124565124388	C16H21NO4	[M + K]+	DXDRURBQEXUZKS	InChI=1S/C16H21NO4/c1-11(2)21-13-8-6-12(7-9-13)15(18)17-10-4-5-14(17)16(19)20-3/h6-9,11,14H,4-5,10H2,1-3H3	methyl 1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate	CC(C)OC1=CC=C(C=C1)C(=O)N2CCCC2C(=O)OC	2.77426767	908743;908744;4399831	COCONUT:(CNP0205563);PubChem:(908743 908744 4399831);SuperNatural:(SN00046803 SN00046804);ZINC bio:(ZINC00490956 ZINC00490957)	3153922	330.11092	477.581220703125	4235_sirius_4387	4387
-5069	1	1	1	1	0.23101055742836538	-346.21353302839515	0.0	107.477708323386	C27H35NO5	[M + H]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	454.259	839.1466796875	10410_sirius_11153	11153
-5070	1	1	1	1	0.23099503593771784	-166.51695377305978	0.9999999999999999	26.202275608052304	C23H28O7	[M + Na]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	439.17295	670.24	7850_sirius_8334	8334
-5071	1	1	1	1	0.23096095486715557	-652.4050147042923	0.9999999999999999	83.73748775718073	C44H52N2O7	[M + H]+	ICOGBZYMMFOBIL	InChI=1S/C44H52N2O7/c1-45-21-28-13-26-10-11-42-44(35(26)17-32(28)34-18-37(49)38(50)20-36(34)44)43-27(22-46-42)9-8-25(12-24-6-4-3-5-7-24)31(15-30(48)16-40(43)52)33-19-41(53-2)39(51)14-29(33)23-47/h3-7,14,18-20,25-28,31-32,35,40,42-43,45-47,49-52H,10-13,15-17,21-23H2,1-2H3	null	CNCC1CC2CCC3C4(C2CC1C5=CC(=C(C=C54)O)O)C6C(CC(=O)CC(C(C#CC6CN3)CC7=CC=CC=C7)C8=CC(=C(C=C8CO)O)OC)O	5.49893808	""	COCONUT:(CNP0073626 CNP0099112)	2097152	721.385	747.4	9317_sirius_9959	9959
-5072	1	1	1	1	0.2308991046098728	-145.05299691821602	0.9999999999999999	46.41199579637693	C22H24O7	[M + Na]+	SKZNJIJSGSQNJQ	InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3	null	COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	46231908;75180349	MeSH:(46231908);PubChem:(46231908 75180349);PubMed	70	423.14196	577.8540722656251	5972_sirius_6284	6284
-5073	1	1	1	1	0.2308776108308949	-31.76804140350447	0.9889447236180906	44.38815234877691	C19H26O12	[M + Na]+	VHUNCYDAXJGCLO	InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3	methyl 2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	-2.5	10278;5315244;11719269;21770576;102574407;124915617;124915618;124915619;124915620	SuperNatural:(SN00241508 SN00028444 SN00169074);ZINC bio:(ZINC31155511);additional;MeSH:(5315244);PubMed;COCONUT:(CNP0260073);KNApSAcK:(34096);Natural Products:(UNPD109352 UNPD201534 UNPD168200 UNPD27307);PubChem:(10278 5315244 11719269 21770576 102574407 124915617 124915618 124915619 124915620);CHEBI:(139449);Training Set;Biocyc:(CPD-19215)	3729526	469.1326	276.30339782714844	1682_sirius_1724	1724
-5074	1	7	1	1	0.23082330474865378	-290.51939276050564	0.8185929648241207	19.899397253383533	C37H42N2O7	[M + Na]+	MUFQYJDVPQWLSQ	InChI=1S/C37H42N2O7/c1-38-14-12-23-18-34(44-4)31(40)20-27(23)29(38)16-22-6-9-26(10-7-22)46-37-33(43-3)11-8-25(36(37)42)17-30-28-21-32(41)35(45-5)19-24(28)13-15-39(30)2/h6-11,18-21,29-30,40-42H,12-17H2,1-5H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4O)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)O)OC	6.0	102154485	COCONUT:(CNP0239609);Natural Products:(UNPD141359);PubChem:(102154485);SuperNatural:(SN00323794)	3178498	649.28953	633.38625	7133_sirius_7550	7550
-5075	1	1	3	3	0.23081865991727313	-77.45995970265538	0.9999999999999999	77.15947851492359	C22H22O8	[M - H2O + H]+	KDZZYNRHNQOKQW	InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3	(+)-Epiexcelsin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6	2.5999999	489948;14707487;16215159;102090432	COCONUT:(CNP0271243);KNApSAcK:(36305);Natural Products:(UNPD35335 UNPD45456 UNPD110314 UNPD167011);PubChem:(489948 14707487 16215159 102090432);SuperNatural:(SN00347009 SN00400640 SN00364619 SN00379603);MeSH:(489948);PubMed	3178582	397.12891	643.4046264648437	7345_sirius_7791	7791
-5076	1	1	1	1	0.23076665952237427	-159.22176667083642	0.9999999999999999	80.82372397001117	C25H38O6	[M + H]+	OHRGHFXATDKGOV	InChI=1S/C25H38O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-10,15,19-22,25-27H,11-14,16H2,1-5H3	[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate	CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C	4.9000001	11259090;10388222;45782854;51694305	COCONUT:(CNP0303958);KNApSAcK:(15648);Natural Products:(UNPD196188 UNPD152734);PubChem:(11259090 10388222 45782854 51694305);SuperNatural:(SN00304345 SN00034172 SN00034173);ZINC bio:(ZINC35465241 ZINC35465243);additional;MeSH:(10388222 11259090);Training Set;PubMed	3727446	435.27494	664.6915380859375	7679_sirius_8143	8143
-5077	1	2	1	3	0.23063525747951652	-293.78164481820863	0.6351758793969849	10.807406075339935	C17H19NO4	[M + Na]+	FDRIAZDRQICXMO	InChI=1S/C17H19NO4/c1-20-14-8-4-3-7-13(14)11-18-17(19)12-22-16-10-6-5-9-15(16)21-2/h3-10H,11-12H2,1-2H3,(H,18,19)	N-(2-methoxybenzyl)-2-(2-methoxyphenoxy)acetamide	COC1=CC=CC=C1CNC(=O)COC2=CC=CC=C2OC	2.70000005	868027	PubChem:(868027);PubMed;CHEBI:(109157)	98	324.12097	456.665	3989_sirius_4124	4124
-5078	1	1	1	1	0.2306166437009786	-79.45338190214089	0.9999999999999999	32.00851316634345	C16H26O8	[M + Na]+	AEXJDSDOWQJVOT	InChI=1S/C16H26O8/c1-9(5-3-4-6-10(2)15(21)22)8-23-16-14(20)13(19)12(18)11(7-17)24-16/h3-5,10-14,16-20H,6-8H2,1-2H3,(H,21,22)	null	CC(CC=CC=C(C)COC1C(C(C(C(O1)CO)O)O)O)C(=O)O	0.100000001	125416129;125416130;129008983	COCONUT:(CNP0086895);Training Set;PubChem:(125416129 125416130 129008983)	2113538	369.15229	294.86125000000004	1956_sirius_2008	2008
-5079	1	1	1	1	0.23058419745183217	-344.2728919108398	0.9999999999999999	74.35396942752949	C25H33NO7	[M + H]+	SAANZVCQYKZGTF	InChI=1S/C25H33NO7/c1-32-23-13-16(4-7-21(23)29)2-5-18(27)15-19(28)6-3-17-12-22(30)25(31)24(14-17)33-20-8-10-26-11-9-20/h4,7,12-14,19-20,26,28-31H,2-3,5-6,8-11,15H2,1H3/p+1	null	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C(=C2)OC3CC[NH2+]CC3)O)O)O)O	0.0	""	COCONUT:(CNP0095790 CNP0230828);SuperNatural:(SN00175891)	3145728	460.23375	710.0340625	8668_sirius_9244	9244
-5080	1	1	1	1	0.2305623434178418	-258.37918760401743	0.9999999999999999	33.06341531186913	C36H40N2O6	[M + Na]+	SEDFVUVIYVGVLK	InChI=1S/C36H40N2O6/c1-41-33-17-23-9-11-37-29(25(23)19-35(33)43-3)15-21-5-7-31(39)27(13-21)28-14-22(6-8-32(28)40)16-30-26-20-36(44-4)34(42-2)18-24(26)10-12-38-30/h5-8,13-14,17-20,29-30,37-40H,9-12,15-16H2,1-4H3	null	COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)OC)O)OC	5.5	2752176;7163205;7163206;7163207;7163208;7163209;7163210	COCONUT:(CNP0295253);PubChem:(2752176 7163205 7163206 7163207 7163208 7163209 7163210);SuperNatural:(SN00136748 SN00130090 SN00130089);ZINC bio:(ZINC04273395 ZINC04273396 ZINC68568485)	3153922	619.27883	738.042734375	9187_sirius_9816	9816
-5081	1	1	2	2	0.2305067268783234	-108.92715698598244	0.9999999999999999	149.77948346345457	C14H16O4	[M + H]+	LQQKULWAVYAOBB	InChI=1S/C14H16O4/c1-15-11-9-7-5-6-8-10(9)12(16-2)14(18-4)13(11)17-3/h5-8H,1-4H3	1,2,3,4-tetramethoxynaphthalene	COC1=C(C(=C(C2=CC=CC=C21)OC)OC)OC	3.0999999	6431117	COCONUT:(CNP0186952);Natural Products:(UNPD11766);PubChem:(6431117)	2129922	249.11213	588.0652180290222	6229_sirius_6567	6567
-5082	1	1	1	1	0.23048275817409936	-2.5701685807324144	0.9999999999999999	4087.592495480268	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52291	935.9200008274286	11821_sirius_12689	12689
-5083	1	2	1	5	0.23042323118545724	-860.5167431671331	0.550251256281407	36.03264276633713	C29H39NO12	[M + H]+	MJEIBVABQHFHJA	InChI=1S/C29H39NO12/c1-3-39-27(36)14-5-6-16-17(9-14)23(25(38-2)24-21(16)18(13-40-24)15-10-20(33)30-11-15)42-28-29(37,7-4-8-31)26(35)22(34)19(12-32)41-28/h13-15,19,22,26,28,31-32,34-35,37H,3-12H2,1-2H3,(H,30,33)	null	CCOC(=O)C1CCC2=C(C1)C(=C(C3=C2C(=CO3)C4CC(=O)NC4)OC)OC5C(C(C(C(O5)CO)O)O)(CCCO)O	0.998554349	""	COCONUT:(CNP0101646);SuperNatural:(SN00171236)	3145728	594.25597	234.32375000000002	1159_sirius_1190	1190
-5084	1	1	1	1	0.23041562955283	-82.51753445764669	0.9999999999999999	155.4125060457147	C16H27NO	[M + H]+	UAIYHWLHQSKQLW	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3	null	CCCCCCCC=CC=CC(=O)N1CCCC1	4.80000019	10999431	COCONUT:(CNP0115800);HMDB:(38841);KNApSAcK:(31479);Natural Products:(UNPD23688);PubChem:(10999431);SuperNatural:(SN00381487);CHEBI:(70093);PubChem class - bio and metabolites;PubMed	19955834	250.21656	814.8205012218655	10119_sirius_10839	10839
-5085	1	4	1	1	0.23041112808258118	-977.4249417873582	0.9999999999999999	41.413097871771626	C42H46N2O7	[M + H]+	AIEFGRJZCVKCQX	InChI=1S/C42H46N2O7/c1-48-38-20-27(8-12-36(38)47)42-40(50-24-44-29-5-3-2-4-6-29)22-33-34-19-28(18-25-7-11-35-26(17-25)13-14-43-35)32-21-30(46)9-10-31(32)41(34)39(49-16-15-45)23-37(33)51-42/h7-14,17,20-21,23,28-29,40,42-47H,2-6,15-16,18-19,22,24H2,1H3	null	COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=C(C=C6)NC=C7)OCNC8CCCCC8)O	8.15983486	""	COCONUT:(CNP0248988)	2097152	691.33878	874.5226953125	10882_sirius_11654	11654
-5086	1	1	1	1	0.2303361641891944	-429.981388273218	0.9999999999999999	158.32619040324758	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26958	851.8299999999999	10586_sirius_11341	11341
-5087	1	1	1	1	0.23033606782279176	-260.1679414955454	0.9999999999999999	48.78204707052706	C19H26N2O3	[M + H]+	HAQLWGRIZKGOGN	InChI=1S/C19H26N2O3/c1-13-10-15(12-21(2)3)19(22)16(20-13)8-6-14-7-9-17(23-4)18(11-14)24-5/h7,9-11,22H,6,8,12H2,1-5H3	Oprea1_165869	CC1=CC(=C(C(=N1)CCC2=CC(=C(C=C2)OC)OC)O)CN(C)C	2.9000001	796638;4982241;6944904	COCONUT:(CNP0306590);PubChem:(796638 4982241 6944904);SuperNatural:(SN00118153);ZINC bio:(ZINC00300811)	3153922	331.20221	431.66375	3625_sirius_3742	3742
-5088	1	1	1	1	0.23028559222841774	-287.3805280583514	0.9999999999999999	32.28153192997917	C26H41NO3	[M + H]+	BBRZZCYVWKZJJY	InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-octadecynamide	CCCCCCCCC#CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.9000001	3024586	PubChem class - safety and toxic;PubChem:(3024586);PubMed	67108930	416.31647	1018.8611407470703	12923_sirius_13939	13939
-5089	1	1	1	1	0.23027905025641657	-777.1170343673793	0.9974874371859297	38.33474831717125	C26H34N4O10S	[M + H]+	QZVREUUCWLULJM	InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)	Chx-A dtpa	C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	-3.79999995	164445;15045031;15045032;15045033;59227296;101622085;134554314	MeSH:(164445 59227296);PubChem:(164445 15045031 15045032 15045033 59227296 101622085 134554314);PubMed	70	595.20782	359.62125	2876_sirius_2961	2961
-5090	1	1	3	3	0.2302703647652105	-12.075311494104335	0.9999999999999999	171.50689192114828	C22H26O7	[M - H2O + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	385.16509	529.2935937500001	5029_sirius_5240	5240
-5091	1	1	1	1	0.23026009690192584	-103.40795149414397	0.9999999999999999	163.14133924566644	C21H24O6	[M + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	373.16493	587.245	6158_sirius_6491	6491
-5092	1	1	1	1	0.23020125356632778	-41.805494209296114	0.9999999999999999	119.7460306085909	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17963	889.70912109375	11099_sirius_11885	11885
-5093	1	1	1	1	0.23011125362616708	-297.34967833675245	0.9999999999999999	37.8697502081533	C29H30N2O5	[M + H]+	IKIMFFXSZLJZRG	InChI=1S/C29H30N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-9,12-13,15-18H,10-11,14H2,1-4H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-phenylpropanamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)CCC4=CC=CC=C4)OC)OC)OC	5.0	1750975	COCONUT:(CNP0152400);PubChem:(1750975);SuperNatural:(SN00053103);ZINC bio:(ZINC02094241)	3153922	487.22332	601.1700000000001	6412_sirius_6760	6760
-5094	1	1	1	1	0.23010514434010176	-350.9096258581934	0.9954773869346732	36.94770721661947	C27H32N2O9	[M + H]+	ISHRABPLRWRZQX	InChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32)	[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate	CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)CC(C)C	3.79999995	468594;11016864;11145840	COCONUT:(CNP0223175);KNApSAcK:(16240);Natural Products:(UNPD101564);PubChem:(468594 11016864 11145840);SuperNatural:(SN00259467);MeSH:(468594);PubMed	3178582	529.21895	472.9925	4185_sirius_4334	4334
-5095	1	1	1	1	0.23003787004352394	-119.8201041994444	0.9999999999999999	47.62673959168493	C18H19NO4	[M + H]+	XEUJCUUVWDOVQY	InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)	3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide	COC1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C=C2)OC)OC	3.37440729	605620;5375226	COCONUT:(CNP0009479);Training Set;PubChem:(605620 5375226)	2113538	314.13913	275.89317745208734	1677_sirius_1719	1719
-5096	1	1	1	3	0.23000124139503225	-321.23348470338374	0.9477386934673367	15.035903912484645	C28H43NO4	[M + H]+	UUTGYABDLJLHEO	InChI=1S/C28H43NO4/c1-2-3-6-9-24(30)18-14-23-15-19-27(32)26(23)10-7-4-5-8-11-28(33)29-21-20-22-12-16-25(31)17-13-22/h12-14,16-18,23-24,26,30-31H,2-11,15,19-21H2,1H3,(H,29,33)	7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-hydroxyphenyl)ethyl]heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=C(C=C2)O)O	5.5	3807783;16396801;71964324	COCONUT:(CNP0165879);PubChem:(3807783 16396801 71964324);SuperNatural:(SN00086400);ZINC bio:(ZINC12659453)	3153922	458.32675	781.8425	9768_sirius_10456	10456
-5097	1	1	1	1	0.2299401752574891	-87.9306013288671	0.9979899497487436	64.50096030047685	C21H30O9	[M + H3N + H]+	FNHCEZDZQTYVET	InChI=1S/C21H30O9/c1-8-5-12(23)14-9(2)20(27)30-19(14)15-10(3-4-11(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h3,9,12-19,21-26H,4-7H2,1-2H3	null	CC1C2C(CC(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)CO)O)O)O)C)O	-0.419122249	""	COCONUT:(CNP0237979);KNApSAcK:(20532);Natural Products:(UNPD144570);SuperNatural:(SN00235990)	3178512	444.22349	295.44437500000004	1966_sirius_2018	2018
-5098	1	1	1	8	0.22984356287122437	-171.91114372733333	0.34371859296482415	25.252159082648227	C11H25O4PS2	[M + H]+	ZLFNKZOVCUJNSU	InChI=1S/C11H25O4PS2/c1-5-11(4)12-10-18-9-8-15-16(17,13-6-2)14-7-3/h11H,5-10H2,1-4H3	Bayer 16948	CCC(C)OCSCCOP(=S)(OCC)OCC	3.9000001	201358	PubChem:(201358);PubChem class - safety and toxic	67108866	317.09893	513.33	4753_sirius_4948	4948
-5099	1	1	1	1	0.22982067914174512	-762.6542531843419	0.992964824120603	36.025021730416704	C26H34N4O10S	[M + H]+	QZVREUUCWLULJM	InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)	Chx-A dtpa	C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	-3.79999995	164445;15045031;15045032;15045033;59227296;101622085;134554314	MeSH:(164445 59227296);PubChem:(164445 15045031 15045032 15045033 59227296 101622085 134554314);PubMed	70	595.20796	333.7425	2538_sirius_2615	2615
-5100	1	1	3	3	0.22973903394485332	-65.61037883560041	0.9999999999999999	47.92761417224075	C18H18O6	[M - H2O + H]+	UDLKMPACHSCDFX	InChI=1S/C18H18O6/c1-22-14-4-3-10(6-15(14)23-2)5-11-9-24-16-8-12(19)7-13(20)17(16)18(11)21/h3-4,6-8,11,19-20H,5,9H2,1-2H3	null	COC1=C(C=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O)OC	3.20000005	15484398	COCONUT:(CNP0279017);Natural Products:(UNPD34765);PubChem:(15484398);SuperNatural:(SN00268240)	3178498	313.10768	322.75875	2369_sirius_2438	2438
-5101	1	1	1	1	0.2297161538203666	-254.83608797920502	0.9979899497487437	37.63352328182012	C19H34N4O6	[M + H3N + H]+	UASVNZGVGLYRNM	InChI=1S/C19H34N4O6/c1-5-11(4)15(19(28)29)22-17(26)13-7-6-8-23(13)18(27)14(10(2)3)21-16(25)12(20)9-24/h10-15,24H,5-9,20H2,1-4H3,(H,21,25)(H,22,26)(H,28,29)	2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid	CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CO)N	-0.409072787	18744986;71720908;78225943	PubChem:(18744986 71720908 78225943);PubMed;PubChem class - bio and metabolites	16777282	432.2809	268.35320068359374	1568_sirius_1608	1608
-5102	1	1	1	1	0.22971163152441545	-68.64107211471143	0.9999999999999999	66.87920720967533	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04994	590.235	6259_sirius_6599	6599
-5103	1	1	1	2	0.22964409297548027	-30.352801805748683	0.21859296482412066	44.7988928837744	C21H24O10	[M + H]+	IOUVKUPGCMBWBT	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2	Floridzin	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O	0.398879051	4789;6072;7059601;7059602;7059603;6604686;12358713;16758124;17759822;25766924;25791507;25791508;25791509;40481259;45040243;44655905;45933907;46926173;60020392;73265329;70687204;101614383;122524631;124427661;138402678	HMDB:(36634);SuperNatural:(SN00374608 SN00009646 SN00020188 SN00005995 SN00005950 SN00005949);ZINC bio:(ZINC03874668 ZINC03874669 ZINC03874670 ZINC03874671 ZINC03875408 ZINC04252704 ZINC08681548 ZINC13424697 ZINC13521018 ZINC13521023 ZINC13521027);additional;MeSH:(6072);Plantcyc:(CPD-12447);PubMed;NORMAN:(NS00002475);COCONUT:(CNP0290030 CNP0359985);KNApSAcK:(990);Natural Products:(UNPD30048 UNPD159414);PubChem:(4789 6072 7059601 7059602 7059603 6604686 12358713 16758124 17759822 25766924 25791507 25791508 25791509 40481259 45040243 44655905 45933907 46926173 60020392 73265329 70687204 101614383 122524631 124427661 138402678);CHEBI:(8113);PubChem class - bio and metabolites;KEGG:(C01604);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-12447)	88009086	437.14242	310.2025	2210_sirius_2268	2268
-5104	1	1	1	1	0.22958970857927952	-372.49051336636154	0.9999999999999999	76.73745273987981	C42H76N2O2	[M + H]+	CQISYTXUORWJSX	InChI=1S/C42H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)43-39-35-37-40(38-36-39)44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34H2,1-2H3,(H,43,45)(H,44,46)	Alflow AD 61B	CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)CCCCCCCCCCCCCCCCC	17.1000004	85283	NORMAN:(NS00025249);PubChem class - safety and toxic;PubChem:(85283)	67371010	641.59812	983.78	12526_sirius_13489	13489
-5105	1	1	1	1	0.22946456862264233	-61.725773639575785	0.9999999999999999	90.58133623422995	C12H20O9	[M + H]+	DRHJKGSKCABSKP	InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2	null	C1=CC(C(C(C1O)O)O)OC2C(C(C(C(O2)CO)O)O)O	-3.70000005	10828590;102316972	COCONUT:(CNP0172578);Natural Products:(UNPD87545);PubChem:(10828590 102316972);SuperNatural:(SN00356447)	3178498	309.1184	195.94359375	807_sirius_827	827
-5106	1	1	1	1	0.22944874302827606	-456.68722853967205	0.9999999999999999	112.65270478777337	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26959	862.3788281249999	10724_sirius_11491	11491
-5107	1	1	1	1	0.22944718440755615	-111.91790505729158	0.9999999999999999	48.9464228468462	C14H14O2	[M + H]+	HMMREUHYFATSFZ	InChI=1S/C14H14O2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h3-10H,1-2H3	4,4''-benzene-1,4-diylbisbut-3-en-2-one	CC(=O)C=CC1=CC=C(C=C1)C=CC(=O)C	2.0999999	262615;5704831;5845225	COCONUT:(CNP0161896);PubChem:(262615 5704831 5845225);SuperNatural:(SN00132438);ZINC bio:(ZINC11592485)	3153922	215.1069	766.62234375	9581_sirius_10247	10247
-5108	1	1	1	1	0.22944675797974076	-102.03805341477295	0.030150753768844227	18.70105621558413	C20H30O11	[M + Na]+	XAOQXIOPQJEPDW	InChI=1S/C20H30O11/c1-8-3-4-10(5-9(8)2)29-20-18(27)16(25)14(23)12(31-20)7-28-19-17(26)15(24)13(22)11(6-21)30-19/h3-5,11-27H,6-7H2,1-2H3	null	CC1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C	-1.70000005	102341728	PubChem:(102341728);COCONUT:(CNP0195254)	2097154	469.16859	249.1575	1315_sirius_1349	1349
-5109	1	1	1	1	0.2294379281713647	-147.2114209036978	0.9999999999999999	149.92769749951924	C19H30O10	[M + H3N + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	436.21859	398.690859375	3322_sirius_3428	3428
-5110	1	1	1	1	0.22943415411545154	-184.1322207577975	0.9999999999999999	67.6224923257606	C21H25NO6	[M + H]+	JRRPFKBGNPDILH	InChI=1S/C21H25NO6/c1-22(25)8-7-12-10-15(26-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(27-3)21(28-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3	null	C[N+]1(CCC2=CC(=C(C3=C2C1CCC4=CC(=C(C(=C43)OC)OC)O)O)OC)[O-]	2.5	101600429	COCONUT:(CNP0059690);KNApSAcK:(28573);Natural Products:(UNPD173125);PubChem:(101600429);SuperNatural:(SN00310246)	3178514	388.17616	198.114375	843_sirius_868	868
-5111	1	1	1	1	0.22941563076440333	-208.73480740270497	0.9999999999999999	41.87061886410356	C36H42O10	[M + H]+	XZOHHNDEJRVJSL	InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	Orthosiphol K	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)O)(C)C	4.69999981	10054824;101239987	COCONUT:(CNP0288187);KNApSAcK:(32099);Natural Products:(UNPD55383 UNPD113482);PubChem:(10054824 101239987);SuperNatural:(SN00341519 SN00345292);PubMed	3178578	635.28724	810.7828125	10075_sirius_10793	10793
-5112	1	1	1	1	0.2293891416969858	-121.24263029080508	0.9999999999999999	109.47046944212329	C20H28O12	[M + H]+	NHCIDGWVGJCQPW	InChI=1S/C20H28O12/c1-7-13(24)15(26)16(27)19(29-7)32-17-14(25)11(5-21)31-20-18(17)30-12(6-28-20)8-2-3-9(22)10(23)4-8/h2-4,7,11-27H,5-6H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(OC3C2OC(CO3)C4=CC(=C(C=C4)O)O)CO)O)O)O)O	-2.0	86576205	COCONUT:(CNP0145478);Natural Products:(UNPD186070);PubChem:(86576205);SuperNatural:(SN00366635);PubMed;KEGG Mine	8593113154	461.16575	196.166796875	828_sirius_851	851
-5113	1	1	1	1	0.22925567356432094	-85.38455038942178	0.9999999999999999	85.68368399280888	C13H12O2	[M + H]+	GGWCZBGAIGGTDA	InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3	6-methoxy-2-acetonaphthalene	CC(=O)C1=CC2=C(C=C1)C=C(C=C2)OC	2.68674254	77506	NORMAN:(NS00002084);COCONUT:(CNP0262867);PubChem:(77506);SuperNatural:(SN00117570);ZINC bio:(ZINC00164714);PubChem class - safety and toxic;PubMed	70524994	201.09122	713.046416015625	8780_sirius_9367	9367
-5114	1	1	2	2	0.2291514648939636	-103.21694888780692	0.9999999999999999	133.56925208531374	C23H32O3	[M - H2O + H]+	DRSPVCXBVVVLIJ	InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(26-17(3)24)9-10-20(18)25/h7,9-10,13,16,21,25H,6,8,11-12,14H2,1-5H3	Monoacetyl avarol	CC1CCC2(C(C1(C)CC3=C(C=CC(=C3)OC(=O)C)O)CCC=C2C)C	6.0999999	129597;5105259;23426074;51413981;51413985;51414320;51414326;100082599;124827049;124827050;124827051	COCONUT:(CNP0259492);Natural Products:(UNPD124050 UNPD9284);PubChem:(129597 5105259 23426074 51413981 51413985 51414320 51414326 100082599 124827049 124827050 124827051);ZINC bio:(ZINC05515861 ZINC05515875 ZINC05533799 ZINC05533880);MeSH:(129597);PubMed	2138182	339.23237	575.895	5924_sirius_6228	6228
-5115	1	1	1	1	0.22914485591281789	-277.6106382922384	0.9999999999999999	47.38791915209867	C29H30N2O5	[M + H]+	XMNDUVZDZIQHTG	InChI=1S/C29H30N2O5/c1-19-17-23(36-18-20-7-5-4-6-8-20)13-14-24(19)27(33)25-26(21-9-11-22(32)12-10-21)31(16-15-30(2)3)29(35)28(25)34/h4-14,17,26,32-33H,15-16,18H2,1-3H3	1-(2-dimethylaminoethyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=C(C=C4)O)O	4.5	3266496;4679937;5777356;6184079;40909703;40909705;98324479;98324481	PubChem:(3266496 4679937 5777356 6184079 40909703 40909705 98324479 98324481);PubChem class - safety and toxic	67108866	487.22339	636.2875	7217_sirius_7647	7647
-5116	1	1	1	1	0.2291074279924848	-146.70181849043337	0.9999999999999999	35.97567674463087	C25H30O8	[M + Na]+	OJKXLUIFUZRGOO	InChI=1S/C25H30O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,11-12,20-21H,9-10,13-15H2,1-4H3	null	CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C=C3)OC)OC)COC(=O)C	4.19999981	44474258;44474259	COCONUT:(CNP0328238);Natural Products:(UNPD108607 UNPD55835);PubChem:(44474258 44474259);SuperNatural:(SN00244069)	3178498	481.1842	750.835625	9390_sirius_10041	10041
-5117	1	1	1	1	0.22904891169243705	-305.8474579533706	0.9819095477386937	25.089594393533464	C27H29NO6	[M + H]+	PSLSAUUKCNYDQF	InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCC4=CC(=C(C=C4)OC)OC)C)C	4.4000001	1752594	COCONUT:(CNP0376904);PubChem:(1752594);SuperNatural:(SN00053709);PubMed;ZINC bio:(ZINC02096216)	3153986	464.20722	741.4321874999999	9237_sirius_9872	9872
-5118	1	3	1	3	0.22903089868686455	-242.9859579539608	0.09899497487437187	19.099096092115992	C28H59N5	[M + K]+	GSHYFPMSHMDOAH	InChI=1S/C28H59N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-32-25-27-33(28)26-24-31-23-22-30-21-20-29/h30-31H,2-27,29H2,1H3	N''-[2-[2-(2-nonadecyl-4,5-dihydroimidazol-1-yl)ethylamino]ethyl]ethane-1,2-diamine	CCCCCCCCCCCCCCCCCCCC1=NCCN1CCNCCNCCN	7.0999999	3023300	PubChem:(3023300);NORMAN:(NS00065104)	262146	504.4418	961.2172265625	12209_sirius_13120	13120
-5119	1	1	1	1	0.22897309297331359	-369.88005727699954	0.9999999999999999	45.160103117694916	C30H34N2O6	[M + H]+	INAINLMJFHZGIO	InChI=1S/C30H34N2O6/c1-4-7-8-22-9-14-26(15-10-22)37-21-29(33)32-31-20-23-11-18-27(28(19-23)36-6-3)38-30(34)24-12-16-25(17-13-24)35-5-2/h9-20H,4-8,21H2,1-3H3,(H,32,33)	null	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC)OCC	6.80000019	45055303;75088220;92217373	PubChem:(45055303 75088220 92217373);PubChem class - safety and toxic	67108866	519.24965	494.10249999999996	4472_sirius_4641	4641
-5120	1	1	1	1	0.2289424063409508	-61.239332966837786	0.9999999999999999	80.40548682946853	C21H36O11	[M - H2O + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	447.22328	272.08140625	1631_sirius_1673	1673
-5121	1	1	1	1	0.2289300468209543	-292.33430221537094	0.9999999999999999	54.409994828912865	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16593	302.5259250640869	2093_sirius_2150	2150
-5122	1	1	1	1	0.22889185324991723	-210.2197530803537	0.9999999999999999	116.58925306180247	C17H19NO2	[M + H]+	QFUDRHWJVNDOTF	InChI=1S/C17H19NO2/c1-15(20-14-17-10-6-3-7-11-17)12-18(19)13-16-8-4-2-5-9-16/h2-12,15H,13-14H2,1H3	N-benzyl-2-phenylmethoxypropan-1-imine oxide	CC(C=[N+](CC1=CC=CC=C1)[O-])OCC2=CC=CC=C2	2.70000005	2753974;3663305;5889185;98104777;102287815;130156580	COCONUT:(CNP0359793);PubChem:(2753974 3663305 5889185 98104777 102287815 130156580);SuperNatural:(SN00130377);ZINC bio:(ZINC04292824)	3153922	270.14936	540.475	5291_sirius_5527	5527
-5123	1	1	3	3	0.2288814589165937	-137.87320665414097	0.9999999999999999	63.0451303849167	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13303	636.3902734375	7216_sirius_7646	7646
-5124	1	1	1	1	0.22887543423595688	-159.78587273894496	0.9999999999999999	138.1266960422237	C11H11NO4	[M + H]+	HGLMERMZXFKZOL	InChI=1S/C11H11NO4/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)	ACMC-20akci	COC1=CC=CC=C1NC(=O)C=CC(=O)O	1.21855032	1551102;1551103;682454;247653;4641056;5539498	COCONUT:(CNP0029503);PubChem:(1551102 1551103 682454 247653 4641056 5539498);SuperNatural:(SN00134959);ZINC bio:(ZINC29786485);PubChem class - safety and toxic;PubMed	70262850	222.07632	73.064296875	397_sirius_405	405
-5125	1	1	3	3	0.2288282527538465	-204.56174843557758	0.9999999999999999	114.68282956873593	C38H54O7	[M + H3N + H]+	QSFNJGZYMRKGFE	InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3	null	CC1(CCC2(C1)CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)C)C)C2O)C)C	6.9000001	73891085;76324770;102362410	COCONUT:(CNP0125313);Natural Products:(UNPD215468);PubChem:(73891085 76324770 102362410);PubMed	2129986	640.42147	965.3184375	12269_sirius_13185	13185
-5126	1	1	1	1	0.2288253834576787	-54.487309025971044	0.9999999999999999	105.31785264314456	C19H20O5	[M + H3N + H]+	XKVLLUWABVOODQ	InChI=1S/C19H20O5/c1-21-14-7-8-15(18(12-14)23-3)16(20)9-5-13-6-10-17(22-2)19(11-13)24-4/h5-12H,1-4H3	Butein Tetramethyl Ether	COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	3.5999999	180920;5936200	COCONUT:(CNP0294476);PubChem:(180920 5936200);SuperNatural:(SN00070522);PubMed;ZINC bio:(ZINC04045903)	3153986	346.16532	336.790509185236	2570_sirius_2647	2647
-5127	1	1	3	3	0.22879966342094815	-144.55270593460048	0.9999999999999999	47.544717253810916	C14H15NO2	[M + H]+	ZRSPPDNPJCRTRU	InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2	null	C1CCN(C(=O)C1)C(=O)C=CC2=CC=CC=C2	2.0	12158643;54562801	COCONUT:(CNP0145871);PubChem:(12158643 54562801);PubMed	2097218	230.11792	307.46875	2181_sirius_2238	2238
-5128	1	2	1	2	0.22878883210662834	-200.2598728195898	0.29648241206030157	90.62550087986983	C14H17N3O3	[M + Na]+	RGVUIROFBRJIRY	InChI=1S/C14H17N3O3/c1-10-14(17(18)19)11(2)16(15-10)9-8-12-4-6-13(20-3)7-5-12/h4-7H,8-9H2,1-3H3	1-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-4-nitropyrazole	CC1=C(C(=NN1CCC2=CC=C(C=C2)OC)C)[N+](=O)[O-]	2.70000005	8487428	PubChem:(8487428);PubMed;CHEBI:(121869)	98	298.11712	503.895	4599_sirius_4781	4781
-5129	1	1	1	1	0.22877266452672088	-44.04980869796014	0.9999999999999999	255.5884337255462	C14H20O8	[M - H4O2 + H]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	281.10236	195.9225	813_sirius_833	833
-5130	1	1	1	1	0.22872753171289695	-36.18621019663247	0.9999999999999999	68.57884884158449	C23H28O7	[M + H3N + H]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	434.21815	571.3769932460785	5822_sirius_6115	6115
-5131	1	1	3	3	0.2286200437489606	-287.7656865742899	0.9984924623115576	59.09031558115078	C22H22N2O7	[M + H]+	JUJUXFNLVHSWIW	InChI=1S/C22H22N2O7/c1-4-9-31-22(28)12-5-7-13(8-6-12)23-20(26)18-19(25)14-10-16(29-2)17(30-3)11-15(14)24-21(18)27/h5-8,10-11H,4,9H2,1-3H3,(H,23,26)(H2,24,25,27)	propyl 4-[(2-hydroxy-6,7-dimethoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate	CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O	3.0	54682423	COCONUT:(CNP0373366);PubChem:(54682423);ZINC bio:(ZINC09356727)	2105346	427.15108	339.64234375	2606_sirius_2685	2685
-5132	1	1	1	1	0.22855550640239633	-324.36813439282446	0.9999999999999999	165.33256030248396	C23H29NO4	[M + H]+	OYPJBWUSPIIITL	InChI=1S/C23H29NO4/c1-4-6-7-8-9-11-19(25)20-18-13-15-12-16(10-5-2)24-14-17(15)21(26)23(18,3)28-22(20)27/h5,10,12,14,18,20H,4,6-9,11,13H2,1-3H3	null	CCCCCCCC(=O)C1C2CC3=CC(=NC=C3C(=O)C2(OC1=O)C)C=CC	4.80000019	101751765	COCONUT:(CNP0105417);Natural Products:(UNPD447);PubChem:(101751765);SuperNatural:(SN00325751);MeSH:(101751765);PubMed	3178566	384.21771	594.6875	6310_sirius_6654	6654
-5133	1	1	1	1	0.22855469337089365	-161.54119277394628	0.9934673366834171	36.286087010982655	C19H29N5O4	[M + H]+	UPFDOEOJBJIOQZ	InChI=1S/C19H29N5O4/c1-12(2)8-14(23-17(26)10-20)19(28)24-15(18(27)22-11-16(21)25)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)	(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)N)NC(=O)CN	-0.361658275	447557	PubChem:(447557);PubChem class - bio and metabolites	16777218	392.2286	355.1028125	2811_sirius_2894	2894
-5134	1	1	1	1	0.22854865098527294	-282.1677643647697	0.9999999999999999	45.547290140822355	C22H30N2O3	[M + H]+	NSQCHSZFXOYJID	InChI=1S/C22H30N2O3/c1-4-27-20-8-6-5-7-19(20)24-15-13-23(14-16-24)12-11-18-9-10-21(25-2)22(17-18)26-3/h5-10,17H,4,11-16H2,1-3H3	1-(3,4-Dimethoxyphenethyl)-4-(o-ethoxyphenyl)piperazine	CCOC1=CC=CC=C1N2CCN(CC2)CCC3=CC(=C(C=C3)OC)OC	4.0999999	121102	PubChem class - safety and toxic;PubChem:(121102);PubMed	67108930	371.2335	675.7112500000001	8030_sirius_8538	8538
-5135	1	6	1	10	0.22852739861268312	-554.1678996036586	0.06683417085427137	45.85495932521064	C33H34N6O9	[M + Na]+	TXSNSSLKTVALHA	InChI=1S/C33H34N6O9/c1-2-14-35-30(41)24-15-20-8-11-23(12-9-20)48-28-17-22(10-13-27(28)39(45)46)16-25(31(42)37-26(18-29(34)40)32(43)36-24)38-33(44)47-19-21-6-4-3-5-7-21/h3-13,17,24-25H,2,14-16,18-19H2,1H3,(H2,34,40)(H,35,41)(H,36,43)(H,38,44)	null	CCCNC(=O)C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC(C(=O)N=C(C(=O)N1)CC(=O)N)NC(=O)OCC4=CC=CC=C4)[N+](=O)[O-]	3.20000005	9543514	PubChem:(9543514);PubChem class - bio and metabolites	16777218	681.22628	442.1025	3785_sirius_3906	3906
-5136	1	1	1	1	0.2285063378510632	-242.10603719508015	0.9999999999999999	40.5857118623848	C19H26N2O6	[M + H]+	IHSWVSORYDACRV	InChI=1S/C19H26N2O6/c1-18(2,3)27-17(25)21-11-9-19(10-12-21,15(22)23)20-16(24)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,24)(H,22,23)	1-boc-4-n-cbz-aminoisonipecotic acid	CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)NC(=O)OCC2=CC=CC=C2	2.29999995	2756640;7145253	PubChem:(2756640 7145253);PubChem class - safety and toxic	67108866	379.187	545.5016885375976	5377_sirius_5618	5618
-5137	1	1	2	2	0.22850613192695357	-122.07790971133616	0.9999999999999999	87.95302433074309	C15H20O4	[M + H]+	YSXMEQLBMFBNHF	InChI=1S/C15H20O4/c1-10(2)12(16)7-6-11-8-13(17-3)15(19-5)14(9-11)18-4/h6-10H,1-5H3	4-Methyl-1-(3,4,5-trimethoxyphenyl)-1-penten-3-one	CC(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	3.0	6446790	PubChem:(6446790);PubChem class - safety and toxic	67108866	265.14353	738.971484375	9210_sirius_9841	9841
-5138	1	1	1	1	0.22846182319196182	-24.187807715009612	0.9999999999999999	48.53975167616028	C28H32O14	[M + H]+	HFUYHHROXLKXRR	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3	2''''-O-Rhamnosylisoswertisin	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	-0.600000024	443901;14427340;44258333;86289369;86289612;86289613	COCONUT:(CNP0289877);HMDB:(37417);KNApSAcK:(6278);Natural Products:(UNPD137363 UNPD49219);PubChem:(443901 14427340 44258333 86289369 86289612 86289613);SuperNatural:(SN00394801 SN00281412);CHEBI:(77809 82684 78640 31143);PubChem class - bio and metabolites;KEGG:(C12629);Plantcyc:(7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE);Biocyc:(7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE)	20089146	593.18729	373.379375	3034_sirius_3122	3122
-5139	1	1	1	1	0.22841489124214537	-104.65589502416941	0.9999999999999999	179.82859057554936	C21H18O5	[M + H]+	QJSPPBAASCPSJB	InChI=1S/C21H18O5/c1-21(2)9-8-14-16(26-21)10-17-18(19(14)22)20(23)15(11-25-17)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3	4''-O-methylalpinumisoflavone	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C	4.30000019	15596285	COCONUT:(CNP0121741);KNApSAcK:(9495);Natural Products:(UNPD22119);PubChem:(15596285);SuperNatural:(SN00255973);MeSH:(15596285);PubMed	3178582	351.12329	710.135	8689_sirius_9267	9267
-5140	1	3	1	1	0.22840678566299838	-364.7164354316604	0.9999999999999999	83.64444854849253	C35H48O8	[M + H3N + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	614.36912	909.625	11372_sirius_12189	12189
-5141	1	1	1	1	0.22834301151145373	-375.68196390963686	0.9989949748743717	31.217580141972157	C23H31NO9	[M + H]+	NHWFCFCZKWELLF	InChI=1S/C23H31NO9/c1-10-7-12-8-13(31-3)9-15(17(12)18(27)16(10)11(2)25)32-23-21(30)19(28)20(29)22(33-23)14(26)5-4-6-24/h7-9,14,19-23,26-30H,4-6,24H2,1-3H3/p+1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)C(CCC[NH3+])O)O)O)O)OC	0.0	""	COCONUT:(CNP0058286 CNP0418208);SuperNatural:(SN00173240)	3145728	466.20803	388.77750000000003	3204_sirius_3297	3297
-5142	1	1	1	1	0.22832153194759378	-288.8099064124585	0.0065326633165829154	47.39892356996647	C23H27NO2	[M + H]+	AYBKLSNGMJWPLR	InChI=1S/C23H27NO2/c1-24-13-12-23-11-3-2-4-20(23)22(24)14-16-5-8-19(15-21(16)23)26-18-9-6-17(25)7-10-18/h5-10,15,20,22,25H,2-4,11-14H2,1H3	3-(4-Hydroxy)phenoxy-N-methylmorphinan	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC5=CC=C(C=C5)O	5.22405863	548176;194256;22805352;24943175	MeSH:(194256 22805352 24943175);PubChem:(548176 194256 22805352 24943175);PubMed	70	350.21194	635.5199218749999	7185_sirius_7608	7608
-5143	1	1	1	1	0.22829068827367424	-227.72924013352264	0.9999999999999999	79.90815251437677	C14H15NO4	[M + H]+	YGGASQPEKIGCKJ	InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2	3-Benzo[1,3]dioxol-5-yl-1-morpholin-4-yl-propenone	C1COCCN1C(=O)C=CC2=CC3=C(C=C2)OCO3	1.37792778	1628323;682144;682145	COCONUT:(CNP0117006);PubChem class - safety and toxic;PubChem:(1628323 682144 682145);PubMed	69206082	262.10754	302.66133300781246	2097_sirius_2154	2154
-5144	1	1	1	1	0.2282046206754149	-301.0369000254431	0.9999999999999999	79.08170724831832	C34H53N3O2	[M + H]+	ZMRJAQKGUWTMIF	InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-cyanoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C	8.5	2753330;11868629;11868630;11868631;11868632;99566099;99566100;99566101;99566102;124768949;124916718;124916721;124916724	COCONUT:(CNP0046957);PubChem:(2753330 11868629 11868630 11868631 11868632 99566099 99566100 99566101 99566102 124768949 124916718 124916721 124916724);ZINC bio:(ZINC03848549 ZINC03848551 ZINC03848553 ZINC03848554)	2105346	536.42178	850.7375	10559_sirius_11309	11309
-5145	1	1	1	1	0.22819871431714603	-157.2091247766882	0.9999999999999999	58.85408103363325	C18H18O7	[M + H]+	HVTQNCJLDBFXOU	InChI=1S/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3	Oprea1_346877	COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2)C=O)OC	2.70000005	736552	PubChem:(736552);NORMAN:(NS00062767)	262146	347.11305	610.3955206298829	6625_sirius_6993	6993
-5146	1	1	1	1	0.22817680887479935	-165.0850402748037	0.9999999999999999	223.74459407081955	C29H38O4	[M + H]+	LZZDDKOYYZTLIC	InChI=1S/C29H38O4/c1-18(21(31)12-11-20(3)30)9-8-10-19(2)26-22(32)17-24-28(6)16-14-25(33)27(4,5)23(28)13-15-29(24,26)7/h8-12,23-24H,13-17H2,1-7H3	geoditin A	CC(=C1C(=O)CC2C1(CCC3C2(CCC(=O)C3(C)C)C)C)C=CC=C(C)C(=O)C=CC(=O)C	5.30000019	11004877;11155165;15907347;11362934;21574215;21574216;44575708;101151114;101371564;101371565	COCONUT:(CNP0406340);KNApSAcK:(43152);Natural Products:(UNPD194808);PubChem:(11004877 11155165 15907347 11362934 21574215 21574216 44575708 101151114 101371564 101371565);SuperNatural:(SN00369102);MeSH:(15907347 44575708 101151114);PubMed	3178582	451.28451	966.395	12290_sirius_13206	13206
-5147	1	1	1	1	0.2280858160286481	-205.6507066935826	0.9999999999999999	160.41718950335456	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31083	941.0807592782378	11878_sirius_12752	12752
-5148	1	1	1	1	0.22808512529940164	-408.46152509802135	0.9999999999999999	35.565963629549096	C31H36N2O10	[M + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	597.24527	555.406953125	5578_sirius_5850	5850
-5149	1	1	1	1	0.22804470015065398	-352.1118698760818	0.9999999999999999	69.89163935770254	C28H37NO5	[M + H]+	YOQMOYBGVMCQQH	InChI=1S/C28H37NO5/c1-5-31-24-12-9-19(16-25(24)32-6-2)15-23-22-18-27(34-8-4)26(33-7-3)17-21(22)13-14-29(23)28(30)20-10-11-20/h9,12,16-18,20,23H,5-8,10-11,13-15H2,1-4H3	Cyclopropyl-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	CCOC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CC4)OCC)OCC)OCC	5.0999999	1415335;1415336;3806563	COCONUT:(CNP0188738);PubChem:(1415335 1415336 3806563);SuperNatural:(SN00049717 SN00049718);ZINC bio:(ZINC01295604 ZINC01295606)	3153922	468.27508	812.2149999999999	10097_sirius_10817	10817
-5150	1	1	2	2	0.22800281733433406	-29.078704768527995	0.9999999999999999	116.47843507909283	C16H28O2	[M + H]+	PUZGUNYANHPRKM	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1H,3-15H2,(H,17,18)	15-Hexadecynoic acid	C#CCCCCCCCCCCCCCC(=O)O	5.660429	127256	COCONUT:(CNP0346646);PubChem:(127256);additional;MeSH:(127256);Training Set;PubMed;KEGG Mine	8592572486	253.2164	709.5474243164062	8675_sirius_9251	9251
-5151	1	1	1	1	0.22796516501635408	-135.6095475009345	0.9999999999999999	41.41886580314873	C24H30O8	[M + Na]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	469.1839	676.5194702148438	8060_sirius_8574	8574
-5152	1	1	1	1	0.22794123608259928	-240.71311249679388	0.9964824120603014	60.52324568960646	C36H44O11	[M + H]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	653.2975	970.267744140625	12333_sirius_13257	13257
-5153	1	1	2	2	0.22793261948303872	-80.15342817546436	0.9999999999999999	46.75410757116105	C13H14O4	[M + H]+	JRKSVIUQRJEQDF	InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)	5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid	COC1=C(C=C(C=C1)C=CC=CC(=O)O)OC	2.29102468	344509;5385200;6992944;92529813;92529814;92529815	COCONUT:(CNP0300966);Training Set;PubChem:(344509 5385200 6992944 92529813 92529814 92529815)	2113538	235.0968	617.8175	6780_sirius_7168	7168
-5154	1	1	1	1	0.22790599706278888	-221.19318760727867	0.9999999999999999	63.289098716559444	C16H21NO5	[M - H2O + H]+	QKXIPWXFQDIWOM	InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3	Convoline	COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC	2.4000001	933382;443002;24747644	COCONUT:(CNP0145175);KNApSAcK:(2288);Natural Products:(UNPD20040 UNPD186364);PubChem:(933382 443002 24747644);SuperNatural:(SN00091250 SN00283082);CHEBI:(3869);ZINC bio:(ZINC14930193);KEGG:(C10855);Training Set;PubMed	3203442	290.13934	318.28546875	2322_sirius_2389	2389
-5155	1	1	1	1	0.2278989792487966	-197.11136949744906	0.9999999999999999	83.13019792819068	C25H32O9	[M + H3N + H]+	QQKYKRFSZPVBDT	InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3	null	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.5999999	76317428;86576546	COCONUT:(CNP0079124);PubChem:(76317428 86576546);PubMed	2097218	494.23916	649.656953125	7475_sirius_7927	7927
-5156	1	1	1	1	0.22789252250972597	-185.13830506710335	0.9999999999999999	144.24761571383806	C13H12O2	[M + H]+	VTXLTXPNXYLCQD	InChI=1S/C13H12O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2	Diphenoxymethane	C1=CC=C(C=C1)OCOC2=CC=CC=C2	3.51771641	78183	NORMAN:(NS00031429);MeSH:(78183);PubChem:(78183);PubMed	262214	201.09144	649.2293798828125	7469_sirius_7919	7919
-5157	1	1	1	1	0.22788881489669813	-534.2670999002848	0.9999999999999999	27.046964541973303	C31H36N2O9	[M + Na]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	603.23195	495.7524005126953	4496_sirius_4666	4666
-5158	1	1	1	1	0.22785271888861142	-279.75078115377147	0.9999999999999999	80.86927376800365	C21H42N2O3	[M + H]+	QGCUAFIULMNFPJ	InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1	Myristamidopropyl betaine	CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O	5.80000019	100998;3034644;23393127	NORMAN:(NS00013872);PubChem class - safety and toxic;PubChem:(100998 3034644 23393127)	67371010	371.32706	666.54	7733_sirius_8201	8201
-5159	1	1	1	1	0.2278117363877205	-312.1472663407675	0.9909547738693468	42.439425480097796	C34H38O10	[M + H]+	WPXWRXAGLXWCQF	InChI=1S/C34H38O10/c1-13-21(43-5)8-17-23(18-10-34(4,42)12-20(36)24(18)31(40)27(17)28(13)37)25-16-7-15-9-33(3,41)11-19(35)22(15)30(39)26(16)29(38)14(2)32(25)44-6/h7,13,21,28,37-42H,8-12H2,1-6H3	null	CC1C(CC2=C(C3=C(C(=O)CC(C3)(C)O)C(=C2C1O)O)C4=C(C(=C(C5=C4C=C6CC(CC(=O)C6=C5O)(C)O)O)C)OC)OC	3.96131468	""	COCONUT:(CNP0336740)	2097152	607.25541	861.1881159397785	10706_sirius_11472	11472
-5160	1	1	1	1	0.22779766996037473	-249.12845905296277	0.9999999999999999	112.54206081578573	C20H25NO5	[M - H2O + H]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	342.17028	472.89125	4184_sirius_4333	4333
-5161	1	1	1	1	0.22777236124244596	-380.06337323753985	0.9999999999999999	83.569820596531	C33H31NO6	[M + H]+	YNZPZSLIJWSDSO	InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3	4-[(4-butoxyphenyl)carbonyl]-1-(2-furylmethyl)-3-hydroxy-5-[4-(phenylmethoxy)p henyl]-3-pyrrolin-2-one	CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O	6.19999981	3434986;5825349;16429110;98128753;98128754	PubChem:(3434986 5825349 16429110 98128753 98128754);PubChem class - safety and toxic	67108866	538.22297	844.0935937500001	10477_sirius_11220	11220
-5162	1	1	1	1	0.22775366685693024	-339.1793483130403	0.9999999999999999	92.31718039701902	C24H29NO3	[M + H]+	QKQZEKKTBGAMSI	InChI=1S/C24H29NO3/c1-17-5-7-18(8-6-17)15-25-13-12-24(26)11-3-2-4-20(24)23(25)19-9-10-21-22(14-19)28-16-27-21/h5-10,14,20,23,26H,2-4,11-13,15-16H2,1H3	(1S,4aR,8aR)-1-(1,3-benzodioxol-5-yl)-2-(4-methylbenzyl)octahydroisoquinolin-4a(2H)-ol	CC1=CC=C(C=C1)CN2CCC3(CCCCC3C2C4=CC5=C(C=C4)OCO5)O	4.4000001	1761482;1761483;7001629;5184206;6570046;11875442;11875443;124318076;127254225	COCONUT:(CNP0088221 CNP0203717);PubChem:(1761482 1761483 7001629 5184206 6570046 11875442 11875443 124318076 127254225);SuperNatural:(SN00071295);ZINC bio:(ZINC04064652)	3153922	380.22268	780.7556640625	9756_sirius_10441	10441
-5163	1	1	1	1	0.22774980330227432	-176.53910774239947	0.026130653266331665	44.57829453480619	C23H28O7	[M + Na]+	OGTJJRNJLHLKFF	InChI=1S/C23H28O7/c1-24-11-16-17(12-25-2)23(15-6-8-19-21(10-15)29-13-28-19)30-22(16)14-5-7-18(26-3)20(9-14)27-4/h5-10,16-17,22-23H,11-13H2,1-4H3	5-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole	COCC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)COC	2.9000001	10549813;11339026;44127809;101740591;101432617;101477396;101477397;101477398;134865785	COCONUT:(CNP0217344);KNApSAcK:(37991);Natural Products:(UNPD59424);PubChem:(10549813 11339026 44127809 101740591 101432617 101477396 101477397 101477398 134865785);SuperNatural:(SN00266784)	3178514	439.17351	686.057265625	8228_sirius_8768	8768
-5164	1	1	1	1	0.22774491490034002	-105.11673246957325	0.9999999999999999	100.94553881093287	C12H14O4	[M + H]+	XDSHNNRBLSBDAP	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	Spectrum_000800	COC1=CC(=CC(=C1OC)OC)C=CC=O	2.03240967	36798;5839209;12514230	COCONUT:(CNP0189014);Natural Products:(UNPD12724 UNPD220320 UNPD49559);PubChem:(36798 5839209 12514230);SuperNatural:(SN00002287 SN00233188);CHEBI:(113534);ZINC bio:(ZINC01563660);additional;MeSH:(5839209);Training Set;PubMed;KEGG Mine	8593662054	223.0969	563.0410363769531	5706_sirius_5985	5985
-5165	1	1	1	1	0.22771329091742534	-248.93089786209202	0.9999999999999999	95.9109361310716	C30H42N2O2	[M + H]+	QJDNHGXNNRLIGA	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)	Arachinonoyl 5HT	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	7.88767624	10917796;10027372;14420957;53394325	PubChem:(10917796 10027372 14420957 53394325);CHEBI:(132255);additional;MeSH:(10027372);Training Set;PubMed	540774	463.33255	863.2590625	10749_sirius_11518	11518
-5166	1	1	1	1	0.22770680083622818	-440.69129581794965	0.9999999999999999	106.89674478529543	C44H50N2O8	[M + H]+	XFGSWXHDUQWLTD	InChI=1S/C44H50N2O8/c1-26(2)5-4-18-54-42-25-31(24-40(51)44(42)52)29-8-11-34-33-12-10-32(47)22-30(33)9-13-36(34)46-43-21-28(16-17-45-43)19-35(39(50)23-29)37(48)14-6-27-7-15-38(49)41(20-27)53-3/h7,9-10,12-13,15-17,20-22,24-26,29,35,37,47-49,51-52H,4-6,8,11,14,18-19,23H2,1-3H3,(H,45,46)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)C2CCC3=C(C=CC4=C3C=CC(=C4)O)NC5=NC=CC(=C5)CC(C(=O)C2)C(CCC6=CC(=C(C=C6)O)OC)O	9.08220673	""	COCONUT:(CNP0089643 CNP0187072);SuperNatural:(SN00175912)	3145728	735.36449	719.48875	8897_sirius_9496	9496
-5167	1	1	1	1	0.227696460215225	-277.1643261020369	0.9999999999999999	130.94684714122616	C18H25NO4	[M + H]+	BJONZHQKJMCVRF	InChI=1S/C18H25NO4/c1-21-15-6-4-14(5-7-15)18(8-11-22-12-9-18)17(20)19-13-16-3-2-10-23-16/h4-7,16H,2-3,8-13H2,1H3,(H,19,20)	4-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)oxane-4-carboxamide	COC1=CC=C(C=C1)C2(CCOCC2)C(=O)NCC3CCCO3	1.70000005	977255;977256;2951554	COCONUT:(CNP0337741);PubChem:(977255 977256 2951554);SuperNatural:(SN00048019 SN00048018);PubMed;ZINC bio:(ZINC00619843 ZINC00619844)	3153986	320.18644	554.75516990751	5550_sirius_5818	5818
-5168	1	1	1	1	0.22759715590192625	-131.76760163712447	0.9999999999999999	51.47819131412776	C20H23NO5	[M + H]+	NDWMTKYDUPKTPL	InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)	(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)O	3.27088833	11428275	COCONUT:(CNP0110955);HMDB:(135472);Natural Products:(UNPD32754);PubChem:(11428275);SuperNatural:(SN00389488)	3178506	358.16541	467.7432272338867	4113_sirius_4255	4255
-5169	1	1	1	1	0.22752806941124382	-236.17210229730205	0.9999999999999999	26.31220772874589	C14H17NO6	[M + Na]+	UNTWIFHZHXQSFE	InChI=1S/C14H17NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-5,7,11H,6H2,1-3H3,(H,15,16)(H,18,19)	2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)propanoic acid	CC(=O)NC(CC1=CC(=C(C=C1)OC(=O)C)OC)C(=O)O	0.800000012	2754377;7056889;7056890;7056891;7056892;118605970;129223626	COCONUT:(CNP0058290);PubChem:(2754377 7056889 7056890 7056891 7056892 118605970 129223626);SuperNatural:(SN00127190 SN00127189);ZINC bio:(ZINC03850375 ZINC03850376)	3153922	318.09571	248.33125	1302_sirius_1336	1336
-5170	1	1	1	1	0.227502404591747	-53.47863473119972	0.9999999999999999	120.23381486902308	C23H30O8	[M + H]+	ITSQKXXMLOEVGE	InChI=1S/C23H30O8/c1-7-8-14-9-17(26-2)23(18(10-14)27-3)31-21(16(25)13-24)15-11-19(28-4)22(30-6)20(12-15)29-5/h7,9-12,16,21,24-25H,1,8,13H2,2-6H3	3-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol	COC1=CC(=CC(=C1OC(C2=CC(=C(C(=C2)OC)OC)OC)C(CO)O)OC)CC=C	3.0	60208842;96355364;96355365;96355366;96355367	COCONUT:(CNP0087039);Training Set;PubChem:(60208842 96355364 96355365 96355366 96355367);SuperNatural:(SN00042310 SN00042311 SN00042309 SN00042308);ZINC bio:(ZINC77257273 ZINC77257275 ZINC77257278 ZINC77257279)	3170306	435.20194	589.8199999999999	6248_sirius_6587	6587
-5171	1	1	1	1	0.2274841373202159	-12.960726756885279	0.9999999999999999	32.6264550703406	C21H20O10	[M + H]+	KMOUJOKENFFTPU	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2	Cosmetin	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	0.450817168	5280704;5385553;5464455;12304093;12304094;12304095;16757873;44257792;44257799;45933926;51382569;51402799;51416710;51416711;57469484;86289341;92218152;101339211;124708112;133564578;138107634	HMDB:(37340);SuperNatural:(SN00013660 SN00011080 SN00320640 SN00304878 SN00334489 SN00156134 SN00011079 SN00397002 SN00158573 SN00020200 SN00006663 SN00364003);ZINC bio:(ZINC03983877 ZINC04349019 ZINC04349021 ZINC04349022 ZINC05742780 ZINC13424715);additional;MeSH:(5280704 5385553 5464455 12304093 12304094 133564578);Plantcyc:(APIGENIN-7-O-BETA-D-GLUCOSIDE);PubMed;NORMAN:(NS00040184);COCONUT:(CNP0103424 CNP0416132);KNApSAcK:(1017);Natural Products:(UNPD70620 UNPD87781 UNPD88028 UNPD43826 UNPD78406 UNPD76301 UNPD112511 UNPD229433 UNPD94986 UNPD107039);PubChem:(5280704 5385553 5464455 12304093 12304094 12304095 16757873 44257792 44257799 45933926 51382569 51402799 51416710 51416711 57469484 86289341 92218152 101339211 124708112 133564578 138107634);CHEBI:(132818 77722 16778);PubChem class - bio and metabolites;KEGG:(C04608);Training Set;Biocyc:(APIGENIN-7-O-BETA-D-GLUCOSIDE)	20900222	433.11372	340.90140625000004	2629_sirius_2708	2708
-5172	1	1	1	1	0.22747510927121542	-244.0732813335631	0.9999999999999999	89.38938609401038	C18H21NO5	[M + H]+	QGDBWUXDIODTEX	InChI=1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)	corcovadine	CC(=O)OC(C)(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	2.5999999	44445528;44445530	COCONUT:(CNP0316954);Natural Products:(UNPD170130 UNPD164083 UNPD55818);PubChem:(44445528 44445530);SuperNatural:(SN00377484 SN00316222);PubMed	3178562	332.15071	539.44	5277_sirius_5512	5512
-5173	1	1	1	1	0.22737373385367524	-110.23907853408646	0.9999999999999999	206.10901851738507	C18H16O4	[M + H]+	MOBDZHABRVPJCH	InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3	6-ethoxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one	CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O	3.4000001	688788	COCONUT:(CNP0055742);PubChem:(688788);SuperNatural:(SN00000687);ZINC bio:(ZINC00057834);additional;Training Set	3694594	297.11261	613.2269885253907	6685_sirius_7060	7060
-5174	1	1	1	1	0.22734496114630065	-124.58113513652943	0.9999999999999999	115.52689147681139	C14H19NO	[M + H]+	GSESDIFGJCCBHN	InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3	Alpha-Pyrrolidinobutiophenone	CCC(C(=O)C1=CC=CC=C1)N2CCCC2	3.0999999	23199082;93295052;93295053	NORMAN:(NS00017906);PubChem class - safety and toxic;Training Set;PubChem:(23199082 93295052 93295053);additional	67911682	218.15407	629.4057421875	7027_sirius_7433	7433
-5175	1	8	1	1	0.22729888621485494	-68.46589071221793	0.9959798994974874	23.259617901569328	C25H42O	[M + K]+	YHTCXUSSQJMLQD	InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3	Geranylfarnesol	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C	8.5	133231;6439529;9906816;13453453;90659053;102362015;129630587;129694015;134261017	SuperNatural:(SN00246011 SN00355328);MeSH:(6439529);Plantcyc:(CPD-16973 CPD-16974);PubMed;COCONUT:(CNP0260753);Natural Products:(UNPD43116 UNPD163262);PubChem:(133231 6439529 9906816 13453453 90659053 102362015 129630587 129694015 134261017);YMDB Mine;CHEBI:(67132);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C06081);Biocyc:(CPD-16973 CPD-16974);KEGG Mine	60149631334	397.2859	530.4375	5082_sirius_5301	5301
-5176	1	1	1	1	0.2272666713659916	-74.32647652041227	0.9999999999999999	213.05255343617478	C19H18O6	[M + H]+	OYSKBZHHLYECLU	InChI=1S/C19H18O6/c1-21-14-6-5-11(7-16(14)22-2)13-10-25-15-9-18(24-4)17(23-3)8-12(15)19(13)20/h5-10H,1-4H3	3'',4'',6,7-Tetramethoxyisoflavone	COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC)OC	3.0999999	631176	COCONUT:(CNP0323071);KNApSAcK:(9420);Natural Products:(UNPD84863);PubChem:(631176);SuperNatural:(SN00003077);ZINC bio:(ZINC02553968);additional;Training Set;PubMed	3727442	343.11775	667.7571875000001	7787_sirius_8263	8263
-5177	1	1	1	1	0.2272585354661269	-29.788665972010648	0.9999999999999999	122.40720953432283	C45H76O10	[M + H3N + H]+	YNSRHGCGBFCDGK	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3	9,12,15-Octadecatrienoic acid, 3-(b-D-glucopyranosyloxy)-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]propyl ester, (9E,12E,15E)-	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	6535010;6535012;6479126;6479128;49839378;90657614;101267139;101267140;134781962	COCONUT:(CNP0208065);Natural Products:(UNPD126082);PubChem:(6535010 6535012 6479126 6479128 49839378 90657614 101267139 101267140 134781962);SuperNatural:(SN00345734);PubChem class - bio and metabolites;Plantcyc:(CPD-8167);PubMed;Biocyc:(CPD-8167)	20088898	794.5785	831.6027343511582	10354_sirius_11092	11092
-5178	1	1	1	1	0.2271971872862157	-214.81280320411912	0.9999999999999999	123.49687408914025	C17H21NO5	[M + K]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	358.10565	576.3692968749999	5958_sirius_6267	6267
-5179	1	1	1	1	0.22717278711102015	-240.37480363724208	0.9999999999999999	28.98645170305604	C34H38N2O6	[M + Na]+	WXSSVJXPONXCFP	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2	null	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C=CC(=O)N5CCCCC5)C6=CC7=C(C=C6)OCO7	4.80000019	10348020	COCONUT:(CNP0226335);HMDB:(39456);Natural Products:(UNPD107876 UNPD96444);PubChem:(10348020);SuperNatural:(SN00335040);PubChem class - bio and metabolites	19955722	593.26305	741.362347984314	9236_sirius_9871	9871
-5180	1	1	1	1	0.2271078864274815	-254.63951105238766	0.9999999999999999	107.3945566027434	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.2602	636.8695312499999	7221_sirius_7651	7651
-5181	1	1	1	1	0.2270929328256883	-228.97511137253355	0.9999999999999999	150.7029933588114	C16H21NO6	[M + H]+	SOHLZANWVLCPHK	InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)	4-Benzyl N-Boc-L-aspartate	CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O	1.89999998	1581887;1581888;82036;4386494;6994662;6994663;91511012	NORMAN:(NS00047654);COCONUT:(CNP0081113);PubChem:(1581887 1581888 82036 4386494 6994662 6994663 91511012);ZINC bio:(ZINC01708470 ZINC01794854);MeSH:(82036 1581888);PubMed	2367558	324.14487	295.17625	1962_sirius_2014	2014
-5182	1	1	2	3	0.22707833705749939	-117.68436375652283	0.9999999999999999	122.81695462673626	C19H30O10	[M + H3N + H]+	SBEAYYBOUQWTHI	InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2	null	C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4	-1.22170246	""	COCONUT:(CNP0101278)	2097152	436.21851	326.72964080810544	2467_sirius_2540	2540
-5183	1	1	1	1	0.2270047151897807	-330.01567052552315	0.9999999999999999	112.87514605684711	C28H39NO4	[M + H]+	WOEDXTWDPRNPMZ	InChI=1S/C28H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-33-26-21-16-15-20-25(26)29-27(30)23-18-13-14-19-24(23)28(31)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,29,30)(H,31,32)	null	CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O	8.89999962	51001376	MeSH:(51001376);PubChem:(51001376);PubMed	70	454.29574	826.96875	10267_sirius_11001	11001
-5184	1	1	1	1	0.22700234011600923	-891.6180024137444	0.9999999999999999	103.00960487628808	C41H44N2O7	[M + H]+	JQVFWPDZBTYVHA	InChI=1S/C41H44N2O7/c1-47-37-19-26(7-11-35(37)46)41-39(49-23-43-28-4-2-3-5-28)21-32-33-18-27(17-24-6-10-34-25(16-24)12-13-42-34)31-20-29(45)8-9-30(31)40(33)38(48-15-14-44)22-36(32)50-41/h6-13,16,19-20,22,27-28,39,41-46H,2-5,14-15,17-18,21,23H2,1H3	null	COC1=C(C=CC(=C1)C2C(CC3=C4CC(C5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CC6=CC7=C(C=C6)NC=C7)OCNC8CCCC8)O	7.71062231	""	COCONUT:(CNP0325132)	2097152	677.32301	845.365	10498_sirius_11241	11241
-5185	1	1	1	1	0.22693978926918917	-148.80169796072144	0.9999999999999999	15.244162074545098	C16H21NO4	[M + Na]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	314.13682	488.88125	4399_sirius_4564	4564
-5186	1	2	1	2	0.22693715694315866	-51.037260051802555	0.31557788944723625	32.20416324805745	C14H30O8	[M + H3N + H]+	XPJRQAIZZQMSCM	InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2	Epitope ID:161055	C(COCCOCCOCCOCCOCCOCCO)O	-2.0	79718	NORMAN:(NS00010523);HMDB:(61835);PubChem:(79718);CHEBI:(44748);Maconda:(CON00074);PubChem class - bio and metabolites;PubChem class - safety and toxic;PubMed;KEGG Mine	8674083946	344.2284	235.91515625	1189_sirius_1220	1220
-5187	1	1	1	1	0.22690443438381655	-27.747739646990794	0.9984924623115576	62.69072131474442	C21H36O10	[M + H3N + H]+	AWDKYYYAAQQLEF	InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3	(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)C	-0.200000003	15624181;15624182;18688995;70284600;70388521	COCONUT:(CNP0181680);HMDB:(29348);Natural Products:(UNPD196441 UNPD120277);PubChem:(15624181 15624182 18688995 70284600 70388521);SuperNatural:(SN00368644 SN00030375);ZINC bio:(ZINC31169930);additional;PubChem class - bio and metabolites;Training Set	20504586	466.26546	392.04375000000005	3240_sirius_3338	3338
-5188	1	1	1	1	0.22688264255109428	-338.85516918052673	0.9989949748743718	40.85828220354086	C29H29NO5	[M + H]+	JEHQKHLZUCYKBX	InChI=1S/C29H29NO5/c1-18-22-9-10-25(31)24(28(22)35-29(32)23(18)13-19-7-5-4-6-8-19)17-30-12-11-20-14-26(33-2)27(34-3)15-21(20)16-30/h4-10,14-15,31H,11-13,16-17H2,1-3H3	null	CC1=C(C(=O)OC2=C1C=CC(=C2CN3CCC4=CC(=C(C=C4C3)OC)OC)O)CC5=CC=CC=C5	4.69999981	71755115	COCONUT:(CNP0192782 CNP0355474);PubChem:(71755115);SuperNatural:(SN00115998)	3145730	472.21287	473.660625	4195_sirius_4344	4344
-5189	1	1	1	1	0.22677804878118732	-95.13918641425454	0.9999999999999999	82.95165638506543	C22H26O4	[M + H]+	GRJMIMFTPGNXIC	InChI=1S/C22H26O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-12,14,22H,1-6H3	(1S,2R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalene	CC1C(C2=CC(=C(C=C2C=C1C)OC)OC)C3=CC(=C(C=C3)OC)OC	4.5999999	12305411;21722960	COCONUT:(CNP0238419);KNApSAcK:(34753);Natural Products:(UNPD13348);PubChem:(12305411 21722960);SuperNatural:(SN00322550)	3178514	355.1906	579.135	5996_sirius_6313	6313
-5190	1	1	1	1	0.2267725383514453	-312.66825589624386	0.9999999999999999	22.80475530470926	C33H36N2O7	[M + Na]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	595.24227	671.4375	7890_sirius_8381	8381
-5191	1	1	1	1	0.2267388142501551	-30.499100455163248	0.9999999999999999	102.26404704381285	C22H24O7	[M + H]+	ISBKEYQPAWAMRF	InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3	rel-(7R,8R,7''R,8''R)-3,4,3'',4''-Dimethylenedioxy-5,5''-dimethoxy-7,7''-epoxylignan	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C	4.0999999	641713;24796714	COCONUT:(CNP0114716);Natural Products:(UNPD116929 UNPD36673);PubChem:(641713 24796714);SuperNatural:(SN00323509 SN00143405 SN00258469);CHEBI:(69323);PubMed	3178594	401.16046	647.375	7422_sirius_7871	7871
-5192	1	1	1	1	0.226690972216278	-168.89402122871118	0.9999999999999999	76.41737880953481	C27H31NO6	[M + H]+	JTWCCVUYGCKMGS	InChI=1S/C27H31NO6/c1-16-19(10-11-23(29)28-15-17-6-8-18(31-4)9-7-17)26(30)33-25-20-12-13-27(2,3)34-21(20)14-22(32-5)24(16)25/h6-9,14H,10-13,15H2,1-5H3,(H,28,29)	N-[(4-methoxyphenyl)methyl]-3-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)propanamide	CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CCC(=O)NCC4=CC=C(C=C4)OC	3.79999995	17572306	COCONUT:(CNP0286563);PubChem:(17572306);SuperNatural:(SN00091014);ZINC bio:(ZINC12902818)	3153922	466.22269	693.9795786666871	8361_sirius_8914	8914
-5193	1	1	1	1	0.2266887902153511	-411.3329307921249	0.9999999999999999	25.378448697582108	C30H34N2O8	[M + H]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	551.2394	597.7637876415254	6345_sirius_6689	6689
-5194	1	1	3	3	0.22665466606785845	-86.39379379146384	0.9999999999999999	139.69591496834704	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11732	518.6613977050781	4823_sirius_5024	5024
-5195	1	1	1	1	0.2265994987173721	-142.82155725013575	0.9999999999999999	40.864040920792995	C18H24O13	[M + H]+	MKHDUVHYXNGCDE	InChI=1S/C18H24O13/c19-7-3-6(16(26)27)1-2-9(7)30-18-15(25)13(23)12(22)10(31-18)5-29-17-14(24)11(21)8(20)4-28-17/h1-3,8,10-15,17-25H,4-5H2,(H,26,27)/p-1	null	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)[O-])O)O)O)O)O)O	-2.67463565	""	COCONUT:(CNP0036694 CNP0100356);SuperNatural:(SN00161988)	3145728	449.1298	233.460390625	1154_sirius_1185	1185
-5196	1	1	1	1	0.2265441536234898	-470.04861754592366	0.9989949748743717	44.26271662532372	C31H34N2O7	[M + Na]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	569.22649	596.8875744819642	6331_sirius_6675	6675
-5197	1	1	1	1	0.22630802724726382	-58.70733615919582	0.9999999999999999	88.44486434357424	C18H34O10	[M + H3N + H]+	CMNGMGGJQXLNNS	InChI=1S/C18H34O10/c1-3-4-5-6-9(2)27-18-16(24)14(22)13(21)11(28-18)8-26-17-15(23)12(20)10(19)7-25-17/h9-24H,3-8H2,1-2H3	null	CCCCCC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.39999998	118711819	COCONUT:(CNP0079021);PubChem:(118711819);PubMed	2097218	428.24981	371.12873046875006	3014_sirius_3102	3102
-5198	1	1	1	1	0.22630536033469345	-269.8825419635024	0.0015075376884422112	40.784267006553634	C36H44O10	[M + Na]+	OJGIDFVKZKCNNP	InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C	5.9000001	101032510;102157962	COCONUT:(CNP0247166);Natural Products:(UNPD108733);PubChem:(101032510 102157962);SuperNatural:(SN00299831)	3178498	659.28431	1007.3010332310421	12818_sirius_13826	13826
-5199	1	1	1	1	0.22629684265779224	-326.90048532554243	0.9999999999999999	87.80679903878809	C27H29NO6	[M + H]+	ZXSWZQSYZYMZKS	InChI=1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3	2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate	CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC	3.29999995	2926768;40446426;40446427;40446428;51392479	PubChem class - safety and toxic;Training Set;PubChem:(2926768 40446426 40446427 40446428 51392479);PubMed;additional	67649602	464.20723	698.7206249999999	8426_sirius_8984	8984
-5200	1	2	1	2	0.22627004222592073	-341.4149707723685	0.03768844221105528	40.11457064206388	C23H23N5O5	[M + H]+	PKRKDQYXOVKIKT	InChI=1S/C23H23N5O5/c1-14(29)26-19-5-3-4-6-20(19)32-13-21-27-23(33-28-21)22(30)24-10-9-15-12-25-18-8-7-16(31-2)11-17(15)18/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,30)(H,26,29)	null	CC(=O)NC1=CC=CC=C1OCC2=NOC(=N2)C(=O)NCCC3=CNC4=C3C=C(C=C4)OC	2.5	45490736	COCONUT:(CNP0104368);PubChem:(45490736);ZINC bio:(ZINC36370120)	2105346	450.17716	325.44473670959474	2418_sirius_2488	2488
-5201	1	1	1	2	0.22625045318793863	-260.42886390839425	0.9788944723618092	62.5432172511052	C38H50O7	[M + H3N + H]+	ISSDTQKSAPGZMB	InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3	Garcimultiflorone E	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC(C(=C)C)O)C(=C)C)C	9.30000019	46919308;76073622;102042881;118707665;118707666	COCONUT:(CNP0329843);Natural Products:(UNPD76074);PubChem:(46919308 76073622 102042881 118707665 118707666);SuperNatural:(SN00276122);PubMed;KEGG Mine	8593113154	636.39098	1012.311484375	12870_sirius_13883	13883
-5202	1	1	1	1	0.2261927412124601	-62.19037230053434	0.9999999999999999	63.00377564932666	C24H40O11	[M + H3N + H]+	TUDVISHNHBQYQJ	InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C	-1.5	10577445;85192078;101767271;101993225	COCONUT:(CNP0253108);HMDB:(31936);Natural Products:(UNPD83723 UNPD171208);PubChem:(10577445 85192078 101767271 101993225);SuperNatural:(SN00276344 SN00325363);PubChem class - bio and metabolites	19955722	522.29171	337.43343625634907	2571_sirius_2648	2648
-5203	1	1	1	1	0.22614010470211282	-108.63708077289436	0.9999999999999999	39.81304364256751	C20H25NO3	[M + H]+	XQYXXQQJMLGSBS	InChI=1S/C20H25NO3/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/p+1	Oprea1_296180	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC)C	3.4000001	821364;821365;2752261;3818636;16398328	COCONUT:(CNP0295113 CNP0345975);KNApSAcK:(27424);Natural Products:(UNPD184321);PubChem:(821364 821365 2752261 3818636 16398328);SuperNatural:(SN00044941 SN00044940);ZINC bio:(ZINC00338168 ZINC00338169);KEGG Mine	8593121298	328.19121	272.19734619140627	1642_sirius_1684	1684
-5204	1	1	1	1	0.22600350593662769	-231.42438114861284	0.9999999999999999	51.54711334573575	C14H17NO4	[M + Na]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	286.10561	366.7103125	2960_sirius_3048	3048
-5205	1	1	1	1	0.22599593994456518	-69.75196992783567	0.9999999999999999	99.39689576835002	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.097	400.2	3337_sirius_3444	3444
-5206	1	1	1	1	0.22592979128386353	-290.4409420295186	0.9999999999999999	88.5485532661292	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26005	612.6424999999999	6673_sirius_7045	7045
-5207	1	1	1	1	0.22592365052821906	-58.54615274501343	0.9999999999999999	214.99124263941027	C40H54O3	[M + H]+	OGHZCSINIMWCSB	InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3	Diadinoxanthin	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.1000004	6449888;10579169;10817096;11621213;14160123;11444693;102007228;137349167	COCONUT:(CNP0177862);KNApSAcK:(22941);Natural Products:(UNPD63989 UNPD77108 UNPD89316 UNPD113935);PubChem:(6449888 10579169 10817096 11621213 14160123 11444693 102007228 137349167);PubChem class - bio and metabolites;MeSH:(6449888);KEGG:(C19921);PubMed;Biocyc:(CPD-20680)	18909526	583.41618	752.0184375000001	9399_sirius_10050	10050
-5208	1	1	1	1	0.22585737341900944	-117.44770976432311	0.9999999999999999	141.42900213493826	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10175	588.0575670492649	6202_sirius_6538	6538
-5209	1	1	1	1	0.22584833762710238	-162.53892785302833	0.9944723618090451	43.01270703305649	C17H13N3O5	[M + K]+	FKNYHQOUUOAANU	InChI=1S/C17H13N3O5/c1-10-18-15-9-13(20(23)24)7-8-14(15)16(21)19(10)12-5-3-11(4-6-12)17(22)25-2/h3-9H,1-2H3	methyl 4-(2-methyl-7-nitro-4-oxoquinazolin-3-yl)benzoate	CC1=NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N1C3=CC=C(C=C3)C(=O)OC	2.0999999	3060958	PubChem:(3060958);PubChem class - safety and toxic	67108866	378.04862	487.65542968750003	4370_sirius_4532	4532
-5210	1	1	1	1	0.22559662650654233	-534.4560657411357	0.9999999999999999	26.553722895213077	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25013	579.94	6021_sirius_6342	6342
-5211	1	1	1	2	0.22559268513908629	-125.17667547057104	0.9432160804020103	43.71679658674402	C11H18N2O6	[M + H]+	JUHMDCQKNGDTCV	InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)	null	C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O	-1.89999998	137350165	PubChem:(137350165);PubChem class - bio and metabolites	16777218	275.12435	65.445	275_sirius_283	283
-5212	1	1	1	1	0.22556035848018421	-105.15062371638359	5.025125628140704E-4	79.81616791905675	C23H26O7	[M + K]+	FGPFMACOBGPDPV	InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3	[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.70000005	21722916;21722944;102056189	PubChem:(21722916 21722944 102056189);COCONUT:(CNP0080476)	2097154	453.13195	709.873466796875	8665_sirius_9241	9241
-5213	1	1	1	1	0.22555013099784665	-210.73371438595285	0.9999999999999999	49.512619219777434	C15H27NO2	[M + Na]+	GRAWWLVGCBAMDC	InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-10-15(17)16-11-13-18-14-12-16/h2H,1,3-14H2	1-(10-Undecenoyl)morpholine	C=CCCCCCCCCC(=O)N1CCOCC1	3.5	96360	PubChem:(96360);PubChem class - safety and toxic	67108866	276.19394	620.3025	6823_sirius_7213	7213
-5214	1	1	1	1	0.225521101156007	-28.72583161103329	0.9999999999999999	107.35523287089987	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19562	786.0053505015646	9818_sirius_10510	10510
-5215	1	1	1	1	0.2254989273461241	-224.0707016494557	0.992964824120603	37.17342032530193	C23H19N3O5	[M + H]+	OOBPZXCFGNUKJD	InChI=1S/C23H19N3O5/c1-29-20-10-14(11-21(30-2)22(20)27)13-24-26-23(28)16-12-18(19-8-5-9-31-19)25-17-7-4-3-6-15(16)17/h3-13,27H,1-2H3,(H,26,28)	null	COC1=CC(=CC(=C1O)OC)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4	3.4000001	2099115;135576286	PubChem:(2099115 135576286);PubMed;CHEBI:(107166)	98	418.14047	361.5496875	2906_sirius_2991	2991
-5216	1	1	1	1	0.22549838619656423	-282.2804858178393	0.9999999999999999	143.7603918498514	C17H29NO	[M + H]+	PZKWYQBXXXKOOF	InChI=1S/C17H29NO/c19-15-11-6-4-2-1-3-5-10-14-18-16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,1-6,10-11,14-16H2	10-Benzylamino-1-decanol	C1=CC=C(C=C1)CNCCCCCCCCCCO	4.19999981	44629747	PubChem:(44629747);PubChem class - safety and toxic	67108866	264.23244	846.686244454824	10511_sirius_11254	11254
-5217	1	1	1	1	0.2254953300290141	-225.77587757120529	0.9999999999999999	48.23037049122401	C16H21NO5	[M - H2O + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	290.13925	411.0832727050781	3438_sirius_3551	3551
-5218	1	1	1	1	0.22547233609350575	-188.93080182582915	0.9999999999999999	11.988684259997031	C14H17NO4	[M + Na]+	YUCVTWAGTNBIIP	InChI=1S/C14H17NO4/c1-18-11-6-5-10(9-16)12(13(11)19-2)14(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3	2-(1-Pyrrolidinylcarbonyl)veratraldehyde	COC1=C(C(=C(C=C1)C=O)C(=O)N2CCCC2)OC	1.29999995	3050680	PubChem:(3050680);PubChem class - safety and toxic	67108866	286.10571	348.15041198730466	2733_sirius_2813	2813
-5219	1	1	2	2	0.22539857957768986	-55.023178804447	0.9999999999999999	237.02449244048236	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09687	670.6894366455078	7822_sirius_8304	8304
-5220	1	1	2	2	0.22533104242021396	-161.92919783622014	0.9999999999999999	52.03823674863767	C14H19NO3	[M - H2O + H]+	ZEVRIGOUYMJMLE	InChI=1S/C14H19NO3/c1-2-3-4-5-14(18)15-10-13(17)11-6-8-12(16)9-7-11/h6-9,16H,2-5,10H2,1H3,(H,15,18)	null	CCCCCC(=O)NCC(=O)C1=CC=C(C=C1)O	2.5	53360344	COCONUT:(CNP0175503);PubChem:(53360344);PubMed;CHEBI:(69740)	2097250	232.13364	370.78625	3018_sirius_3106	3106
-5221	1	1	1	1	0.22521306279928927	-45.87771359615757	0.9999999999999999	110.00958070679073	C24H38O12	[M + H]+	ZUOHPMUWXJPXFB	InChI=1S/C24H38O12/c1-12-7-14(27)8-22(3,4)24(12,32)6-5-13(2)34-20-18(17(29)16(28)15(9-25)35-20)36-21-19(30)23(31,10-26)11-33-21/h5-7,13,15-21,25-26,28-32H,8-11H2,1-4H3	null	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)O)(C)C	-2.29999995	10506097;101525462;134715241	COCONUT:(CNP0282103);Natural Products:(UNPD78866);PubChem:(10506097 101525462 134715241);SuperNatural:(SN00253378)	3178498	519.24449	258.05625	1418_sirius_1455	1455
-5222	1	1	1	1	0.22507141804250236	-264.75138972028225	0.9999999999999999	15.11663865102063	C23H29NO2	[M + Na]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	374.20969	838.964140625	10407_sirius_11150	11150
-5223	1	1	1	1	0.2250373681347248	-62.89395218360492	0.9999999999999999	191.78305044074915	C15H18O2	[M + H]+	ZTVSGQPHMUYCRS	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3	Atractylenolide I	CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C	3.0	5321018;14448072;11368212;92476921;91750166;122679475	COCONUT:(CNP0334087);KNApSAcK:(12889);PubChem:(5321018 14448072 11368212 92476921 91750166 122679475);SuperNatural:(SN00159473 SN00159472);ZINC bio:(ZINC15207341);MeSH:(5321018);KEGG:(C17885);Training Set;PubMed	3170646	231.13825	715.2948857267436	8836_sirius_9430	9430
-5224	1	1	1	1	0.22502149784801634	-205.06725877520378	0.9999999999999999	82.63572722001808	C15H25NO11	[M + H]+	CNQNSKKTSAQQTD	InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)	Epitope ID:130700	CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)O)O)O)OC)O)NC(=O)C	-3.5	45480607;91849594;91862879	COCONUT:(CNP0098215);PubChem:(45480607 91849594 91862879);PubMed;CHEBI:(59383)	2097250	396.15093	224.32	1049_sirius_1079	1079
-5225	1	1	1	1	0.22498473837336663	-77.17503997271814	0.9999999999999999	74.29185666950802	C23H38O4	[M + K]+	LWXLRBPWKGXXED	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3	1-eicsoatetraenoyl-glycerol	CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(CO)O	5.77455807	53480987;138206977	COCONUT:(CNP0001927);HMDB:(11579);PubChem:(53480987 138206977);YMDB Mine;PubChem class - bio and metabolites	34378612746	417.2396	853.0608153381781	10614_sirius_11372	11372
-5226	1	1	1	1	0.2249514759575959	-105.32444008364524	0.9999999999999999	35.90257537535666	C32H38O19	[M + Na]+	DXIHKRRIIAWHMF	InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)31(46-10)47-13-6-14(35)18-16(7-13)48-27(11-2-4-12(34)5-3-11)28(22(18)40)50-32-29(24(42)21(39)17(8-33)49-32)51-30-25(43)20(38)15(36)9-45-30/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3	Kaempferol 3-lathyroside-7-rhamnoside	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	-2.0999999	23658839;44258752	COCONUT:(CNP0117992);KNApSAcK:(5221);Natural Products:(UNPD62765);PubChem:(23658839 44258752)	2129938	749.19073	237.6225	1215_sirius_1246	1246
-5227	1	1	1	1	0.22494845275018732	-234.92160968233392	0.9999999999999999	137.105537892939	C17H29NO2	[M + H]+	MSUGIXBDDWIMPG	InChI=1S/C17H29NO2/c1-6-18-16(19)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h8,12,15H,6-7,9-11H2,1-5H3,(H,18,19)	Juvenile hormone analog fmc 23509	CCNC(=O)C=C(C)CCC=C(C)CCC1C(O1)(C)C	3.79999995	6440903	MeSH:(6440903);PubChem:(6440903);PubMed	70	280.22771	479.255	4244_sirius_4396	4396
-5228	1	1	1	1	0.22493178555061555	-204.93223491393292	0.9999999999999999	106.72629717399019	C23H41NO3	[M + H]+	XRSMWAVRNDEPQX	InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)	null	CCCCCCCCC=CCCCCCCCCOC(=O)C1CCC(=O)N1	7.5	54485082;86604244;101316321	MeSH:(86604244);PubChem:(54485082 86604244 101316321);PubMed	70	380.31661	724.784375	8992_sirius_9603	9603
-5229	1	1	1	1	0.22488579653918295	-60.88902170680085	0.9999999999999999	134.4156417598161	C15H12O4	[M + H]+	FTCCLANRGJOUKX	InChI=1S/C15H12O4/c1-17-9-3-5-11-12-6-4-10(18-2)8-14(12)19-15(16)13(11)7-9/h3-8H,1-2H3	Oprea1_498482	COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)OC2=O	3.0	800988	COCONUT:(CNP0349838);PubChem:(800988);SuperNatural:(SN00044773);ZINC bio:(ZINC00307929);additional;Training Set;PubMed	3694658	257.08079	686.5625	8226_sirius_8763	8763
-5230	1	1	1	1	0.22485149251913494	-703.291994710926	0.0	39.20086011211032	C47H62N2O6	[M + H]+	DBOCOXXVFVRTMU	InChI=1S/C47H62N2O6/c1-31-12-5-8-27-55-30-35(17-10-15-32(2)14-9-13-31)37-20-26-47(43(37)52)40(21-25-46(54)22-6-7-23-46)36(19-24-45(47,4)53)33(3)41(50)28-34-16-11-18-38-39(34)29-42(51)49-44(38)48/h10-11,13,15-18,37,40,43-44,52-54H,2,6-7,9,12,14,19-30,48H2,1,3-4H3,(H,49,51)	null	CC1=CCCC(=C)C=CC=C(COCC#CC1)C2CCC3(C2O)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)N)CCC3(C)O)CCC6(CCCC6)O	7.28578186	""	COCONUT:(CNP0421492)	2097152	751.46835	831.2134375	10318_sirius_11054	11054
-5231	1	1	1	1	0.22482818944066219	-107.65510744704115	0.9999999999999999	36.88109264140108	C16H19NO3	[M + H]+	BIXTXZXWPUQSJC	InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3	3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone	CC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.05587101	1628317;680622;680623	COCONUT:(CNP0079393);PubChem:(1628317 680622 680623);PubMed	2097218	274.1441	524.7598239135742	4949_sirius_5158	5158
-5232	1	1	1	1	0.22472046566572892	-27.7715100967937	0.9999999999999999	92.5645295037636	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19526	1020.7037499999999	12941_sirius_13957	13957
-5233	1	2	1	2	0.22470466338363107	-305.6821140301598	0.013065326633165831	38.67465185128112	C20H21N5O3	[M + H]+	RXYLMVYPPGECAL	InChI=1S/C20H21N5O3/c1-28-16-6-4-14(5-7-16)17-13-18(23-22-17)15-8-11-24(12-9-15)20-19(25(26)27)3-2-10-21-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23)	2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine	COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)C4=C(C=CC=N4)[N+](=O)[O-]	3.29999995	3749455	PubChem:(3749455);PubMed;CHEBI:(121944)	98	380.1706	454.965078125	3968_sirius_4102	4102
-5234	1	1	1	1	0.22469899911324484	-8.89392229477937	0.9999999999999999	26.628968788140217	C16H12O5	[M + H]+	JPMYFOBNRRGFNO	InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	Genkwanin	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	2.64467478	5281617	SuperNatural:(SN00013627);additional;MeSH:(5281617);Plantcyc:(CPD-15486);PubMed;NORMAN:(NS00049227);COCONUT:(CNP0095776 CNP0145919);KNApSAcK:(1043);Natural Products:(UNPD185687);PubChem:(5281617);CHEBI:(75718);PubChem class - bio and metabolites;KEGG:(C10046);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-15486)	88000886	285.07612	578.029140625	5976_sirius_6290	6290
-5235	1	1	1	1	0.22465375038666205	-141.14182153514085	0.9999999999999999	60.496059248822434	C18H19NO5	[M + H]+	IEVUSLIMAMJBDF	InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20)	Oprea1_420825	CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC(=CC(=C2)OC)OC	2.9000001	670332	COCONUT:(CNP0177855);Training Set;PubChem:(670332)	2113538	330.13414	353.7245846419506	2786_sirius_2868	2868
-5236	1	1	1	1	0.22463673669555298	-312.5946296363978	0.9999999999999999	63.532519131800555	C26H35NO4	[M + H]+	ODWKEQAUZHUXKA	InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3	1-(3,4-dimethoxyphenyl)-N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]methanimine	CC1(CC(CCO1)C(CCN=CC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.69999981	4680820;7076910;7076911;7076912;7076913	COCONUT:(CNP0225335 CNP0259344);PubChem:(4680820 7076910 7076911 7076912 7076913);SuperNatural:(SN00067813 SN00067818 SN00067817 SN00067815);ZINC bio:(ZINC04026937 ZINC04026938 ZINC04026939 ZINC04026940)	3153922	426.26458	867.7516796875	10812_sirius_11583	11583
-5237	1	1	1	1	0.2246237454476238	-204.64888579702279	0.9999999999999999	54.204256494372935	C12H14N2O2	[M + H]+	DHHUUJQJDSNGJC	InChI=1S/C12H14N2O2/c1-16-10-4-2-3-8-7-14-6-5-9(15)12(14)13-11(8)10/h2-4,9,15H,5-7H2,1H3	Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-5-methoxy-	COC1=CC=CC2=C1N=C3C(CCN3C2)O	0.400000006	15221091	COCONUT:(CNP0173932);Natural Products:(UNPD124768 UNPD184853);PubChem:(15221091);SuperNatural:(SN00382313 SN00334824)	3178498	219.11303	75.58	459_sirius_469	469
-5238	1	1	1	1	0.22461996947423843	-109.42219600612674	0.9999999999999999	60.42455759467926	C14H10O3	[M + H]+	INCPELDRPZIEKK	InChI=1S/C14H10O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H	Tolan-3	C1=CC(=CC=C1C#CC2=CC(=CC(=C2)O)O)O	2.9000001	512757	MeSH:(512757);PubChem:(512757);PubMed	70	227.07071	635.0549462208152	7161_sirius_7582	7582
-5239	1	1	1	1	0.22457309342830853	-225.6601609929957	0.9999999999999999	83.27714632567942	C20H35NO11	[M + H]+	JNMPSQHYACAHGC	InChI=1S/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23)	N-[2-[2-(2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	CCCOC1C2C(OC1C(COC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)OC(O2)(C)C	-1.70000005	3708399;16397492;95370703;95370704	COCONUT:(CNP0185416);PubChem:(3708399 16397492 95370703 95370704);SuperNatural:(SN00107236 SN00107237);ZINC bio:(ZINC70672060 ZINC70672062)	3153922	466.22898	410.255	3430_sirius_3543	3543
-5240	1	1	1	1	0.22447225397919468	-362.14803122315476	0.9999999999999999	63.33379906231819	C30H34N2O8	[M + H]+	RHYDBWMLBZKJKB	InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)	4-[[1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCC(=O)O	2.29999995	16406007	COCONUT:(CNP0028366 CNP0197467);PubChem:(16406007);SuperNatural:(SN00110994);ZINC bio:(ZINC70706582)	3153922	551.23916	587.8132562637329	6175_sirius_6509	6509
-5241	1	1	1	1	0.2244656408663183	-642.2212966124516	0.9999999999999999	116.30561715890123	C38H52N2O4	[M + H]+	LGDIDFRWJWLEEK	InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)	N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-{[(17-hydroxypregn-4-en-20-yn-3-ylidene)amino]oxy}acetamide	CC1(CC(CCO1)(CCNC(=O)CON=C2CCC3(C4CCC5(C(C4CCC3=C2)CCC5(C#C)O)C)C)C6=CC=CC=C6)C	6.19999981	3815398;16397475;75365294;99569181;99569182;99569183;99569184;124902466;124902469;124905636;124905637;124905638;124905639;124488460;124488461	COCONUT:(CNP0369629);PubChem:(3815398 16397475 75365294 99569181 99569182 99569183 99569184 124902466 124902469 124905636 124905637 124905638 124905639 124488460 124488461);ZINC bio:(ZINC70671996 ZINC70672000 ZINC70672002 ZINC70672005)	2105346	601.4003	957.35	12153_sirius_13057	13057
-5242	1	1	1	1	0.2244486796129671	-146.02554319997975	0.9914572864321608	30.964203157234877	C20H28O11	[M + H3N + H]+	OBAALXPOHKOEEY	InChI=1S/C20H28O11/c21-7-3-5-11-4-1-2-6-12(11)30-18-16(25)15(24)14(23)13(31-18)8-28-19-17(26)20(27,9-22)10-29-19/h1-6,13-19,21-27H,7-10H2	Cinnacasolide B	C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC=C3C=CCO)O)O)O)O)(CO)O	-2.29999995	70692599	COCONUT:(CNP0124781);Natural Products:(UNPD216458);PubChem:(70692599);PubMed	2129986	462.19777	330.80718750000005	2494_sirius_2568	2568
-5243	1	1	1	1	0.2244351328230126	-246.89644828163102	0.9989949748743718	43.276283098495824	C18H26N2O5	[M + H]+	OIFMSEITKXMPJM	InChI=1S/C18H26N2O5/c1-24-15-10-13-7-9-20(12-14(13)11-16(15)25-2)18(23)19-8-5-3-4-6-17(21)22/h10-11H,3-9,12H2,1-2H3,(H,19,23)(H,21,22)	6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]hexanoic acid	COC1=C(C=C2CN(CCC2=C1)C(=O)NCCCCCC(=O)O)OC	1.60000002	16408606	COCONUT:(CNP0027279 CNP0246602);PubChem:(16408606);SuperNatural:(SN00078330);ZINC bio:(ZINC08764419)	3153922	351.19193	438.002721862793	3697_sirius_3815	3815
-5244	1	1	2	2	0.22443121334071742	-144.56806587598712	0.9999999999999999	79.38113223688748	C13H11NO2	[M + H]+	UYKVWAQEMQDRGG	InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)14-13(16)10-6-2-1-3-7-10/h1-9,15H,(H,14,16)	Oprea1_107296	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2O	2.49541068	231766;10081996	COCONUT:(CNP0316061);Natural Products:(UNPD75434);PubChem:(231766 10081996);SuperNatural:(SN00318338);ZINC bio:(ZINC00064939);PubMed;KEGG Mine	8593121346	214.08678	600.2516917419434	6401_sirius_6748	6748
-5245	1	1	1	1	0.2243526623693727	-153.12817704434974	0.9994974874371859	73.09017101767118	C22H29NO3	[M + Na]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	378.2046	802.6090624999999	9967_sirius_10674	10674
-5246	1	1	1	1	0.22431056902709315	-271.2442285642091	0.9999999999999999	68.60792222430035	C25H36N2O2	[M + H]+	BAIANYMTCTYIQU	InChI=1S/C25H36N2O2/c1-3-5-10-17-28-24-16-12-15-22(26-24)23-19-20-13-8-7-9-14-21(20)25(27-23)29-18-11-6-4-2/h12,15-16,19H,3-11,13-14,17-18H2,1-2H3	1-pentoxy-3-(6-pentoxypyridin-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine	CCCCCOC1=CC=CC(=N1)C2=NC(=C3CCCCCC3=C2)OCCCCC	7.5999999	2755200	COCONUT:(CNP0030301);PubChem:(2755200);SuperNatural:(SN00127771);ZINC bio:(ZINC03851629)	3153922	397.28578	819.9046582031251	10193_sirius_10921	10921
-5247	1	1	1	1	0.2241835669934011	-122.49989463200123	0.9999999999999999	54.59920838874956	C18H18O6	[M + H3N + H]+	OMFBXHAUAOPTIE	InChI=1S/C18H18O6/c1-12(24-18(22)14-7-3-5-9-16(14)20)10-11-23-17(21)13-6-2-4-8-15(13)19/h2-9,12,19-20H,10-11H2,1H3	1-Methylpropane-1,3-diyl disalicylate	CC(CCOC(=O)C1=CC=CC=C1O)OC(=O)C2=CC=CC=C2O	4.5	44149101	PubChem:(44149101);NORMAN:(NS00059472)	262146	348.14466	643.559375	7351_sirius_7797	7797
-5248	1	1	1	1	0.2241315885968211	-353.7470394798265	0.9999999999999999	56.246029401266796	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.2912	678.41625	8086_sirius_8603	8603
-5249	1	1	1	1	0.22403702218890087	-147.46141345478395	0.9999999999999999	70.48947369024549	C19H19NO5	[M + H]+	XQFJOCLABBRARJ	InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)	methyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)C(=O)OC)OC	3.27093554	681089;681090	COCONUT:(CNP0009471);Training Set;PubChem:(681089 681090)	2113538	342.1342	490.35	4404_sirius_4569	4569
-5250	1	1	1	1	0.22397514738073487	-194.50506215665877	0.9999999999999999	47.682923873730424	C14H15NO2	[M + H]+	VCOONNWIINSFBA	InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3	Termofleks A	COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC	3.29277277	7571	NORMAN:(NS00023080);PubChem class - food;PubChem class - safety and toxic;PubChem:(7571);PubMed	201588802	230.11767	517.9342747879028	4827_sirius_5030	5030
-5251	1	1	3	3	0.22392638115964886	-139.40425124540607	0.9999999999999999	160.23559893231186	C14H16O4	[M + H]+	QPLOCASDJXLMMD	InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3	null	CC=CC=CC(=O)C1=C(C=C(C(=C1)CO)OC)O	2.4000001	139585248	PubChem:(139585248);COCONUT:(CNP0364122)	2097154	249.11253	290.47208007812503	1891_sirius_1940	1940
-5252	1	1	1	1	0.2238661540903102	-238.63256763135706	0.9999999999999999	7.9268553294382444	C16H21NO4	[M + Na]+	YHKFAYFIUKFOFG	InChI=1S/C16H21NO4/c1-11(2)8-9-21-14-6-4-13(5-7-14)10-15(16(19)20)17-12(3)18/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,19,20)	L-Tyrosine, N-acetyl-O-(3-methyl-2-butenyl)-	CC(=CCOC1=CC=C(C=C1)CC(C(=O)O)NC(=O)C)C	2.34435678	11652223;10402027	COCONUT:(CNP0110827);Natural Products:(UNPD33024);PubChem:(11652223 10402027);PubMed	2129986	314.1369	437.54177734375	3696_sirius_3814	3814
-5253	1	1	1	1	0.22385068264478106	-425.1127783163113	0.9994974874371858	32.08302141965239	C25H37NO7	[M + H]+	FDYVPJKMCRWTFH	InChI=1S/C25H36NO7/c1-14(2)9-10-19(29)17-6-4-7-18-21-15(12-27)23(32-20(21)8-5-11-26(17)18)24-22(31-3)16(13-28)25(30)33-24/h8,14-15,17-19,21,27,29H,4-7,9-13H2,1-3H3/q-1/p+1	null	CC(C)CCC(C1CCCC2[NH+]1CCC=C3C2C(C(=C4C(=C(C(=O)O4)C[O-])OC)O3)CO)O	0.0	""	COCONUT:(CNP0040824);SuperNatural:(SN00168511)	3145728	464.26489	653.504375	7530_sirius_7984	7984
-5254	1	1	1	1	0.2238352513974687	-37.16055501234227	0.9999999999999999	115.05842703338233	C45H76O10	[M + H3N + H]+	DRLQFBRXASRGDP	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3	Monogalactosyldiacylglycerol(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	24990974;49838042;46905223;52922102;90658611;91820296;134727754;138146655	COCONUT:(CNP0110822);Natural Products:(UNPD33030);PubChem:(24990974 49838042 46905223 52922102 90658611 91820296 134727754 138146655);SuperNatural:(SN00377174);PubChem class - bio and metabolites;Plantcyc:(CPD-8166);Biocyc:(CPD-8166)	20088834	794.57865	844.2199995803833	10473_sirius_11216	11216
-5255	1	1	2	2	0.2238239082972359	-255.62830635753667	0.9999999999999999	45.45798244721944	C28H36N2O6	[M - H4O2 + H]+	DIYVDXSRPBUIFH	InChI=1S/C28H36N2O6/c1-3-35-27(33)21-13-17-23(18-14-21)29-25(31)11-9-7-5-6-8-10-12-26(32)30-24-19-15-22(16-20-24)28(34)36-4-2/h13-20H,3-12H2,1-2H3,(H,29,31)(H,30,32)	ethyl 4-[[10-(4-ethoxycarbonylanilino)-10-oxodecanoyl]amino]benzoate	CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCCCCCCC(=O)NC2=CC=C(C=C2)C(=O)OCC	5.19999981	306237	PubChem:(306237);PubChem class - safety and toxic	67108866	461.24411	590.469375	6263_sirius_6604	6604
-5256	1	1	1	1	0.22379870322916645	-263.17511137643334	0.9999999999999999	61.15650818613186	C24H27NO4	[M + H]+	DVJCKPSEAUCXFE	InChI=1S/C24H27NO4/c1-27-23-13-12-21(14-22(23)26)15-25-16-24(28-17-19-8-4-2-5-9-19)29-18-20-10-6-3-7-11-20/h2-14,24-26H,15-18H2,1H3	5-[[2,2-bis(phenylmethoxy)ethylamino]methyl]-2-methoxyphenol	COC1=C(C=C(C=C1)CNCC(OCC2=CC=CC=C2)OCC3=CC=CC=C3)O	3.79999995	2752370;7055387	COCONUT:(CNP0356653);PubChem:(2752370 7055387);SuperNatural:(SN00125561);ZINC bio:(ZINC03847464)	3153922	394.20238	651.9575	7515_sirius_7969	7969
-5257	1	1	1	1	0.22379840234434845	-124.60516205846105	0.9999999999999999	91.22671649415977	C13H26N2O	[M + H]+	MULWXDIQMVYTFG	InChI=1S/C13H26N2O/c1-10(2)9-11(3)14-13(16)15-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3,(H2,14,15,16)	1-cyclohexyl-3-(4-methylpentan-2-yl)urea	CC(C)CC(C)NC(=O)NC1CCCCC1	3.29999995	4123670;92139287;92139286	PubChem:(4123670 92139287 92139286);PubChem class - safety and toxic	67108866	227.21093	709.5264343166351	8640_sirius_9212	9212
-5258	1	1	1	1	0.22365873815272952	-182.01439139475474	0.9989949748743717	58.894906846544515	C19H19N3O2	[M + H]+	UCIJWVACZMGDHP	InChI=1S/C19H19N3O2/c23-18(12-14-6-2-1-3-7-14)20-10-11-21-19(24)16-13-22-17-9-5-4-8-15(16)17/h1-9,13,22H,10-12H2,(H,20,23)(H,21,24)	null	C1=CC=C(C=C1)CC(=O)NCCNC(=O)C2=CNC3=CC=CC=C32	2.27103424	42506803	COCONUT:(CNP0394893);PubChem:(42506803);ZINC bio:(ZINC12296528)	2105346	322.15507	576.615	5954_sirius_6262	6262
-5259	1	1	1	1	0.22363516250361415	-431.67524826764327	0.0	129.2419218087345	C27H37NO6	[M + H]+	VWOOUTZXHHVCRN	InChI=1S/C27H37NO6/c1-4-5-6-7-8-22-17(2)21-13-14-23(18(3)25(21)34-27(22)32)33-16-24(29)28-15-19-9-11-20(12-10-19)26(30)31/h13-14,19-20H,4-12,15-16H2,1-3H3,(H,28,29)(H,30,31)	4-[[[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid	CCCCCCC1=C(C2=C(C(=C(C=C2)OCC(=O)NCC3CCC(CC3)C(=O)O)C)OC1=O)C	5.5	4835840	COCONUT:(CNP0042644 CNP0224941);PubChem:(4835840);SuperNatural:(SN00079580);ZINC bio:(ZINC08789219)	3153922	472.27004	658.3031249999999	7582_sirius_8036	8036
-5260	1	1	3	3	0.22363474404037886	-16.971627058740108	0.9999999999999999	132.78584667167186	C20H22O6	[M - H2O + H]+	HGXBRUKMWQGOIE	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3	bmse010297	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	2.29999995	73399;637584;234817;5317110;10522367;12309636;12309637;12309638;12309639;17750970;21115235;25244056;59330551;69086637;70922544;137705081	SuperNatural:(SN00158047 SN00007003 SN00314211 SN00300033 SN00157362);ZINC bio:(ZINC04098921);additional;MeSH:(73399 234817 637584 17750970 137705081);Plantcyc:(CPD-8905 CPD-8906);PubMed;COCONUT:(CNP0282729);KNApSAcK:(587);Natural Products:(UNPD17050 UNPD63173 UNPD64916 UNPD92647 UNPD170052);PubChem:(73399 637584 234817 5317110 10522367 12309636 12309637 12309638 12309639 17750970 21115235 25244056 59330551 69086637 70922544 137705081);CHEBI:(40 132821 67245);PubChem class - bio and metabolites;KEGG:(C05366 C20455);Training Set;Biocyc:(CPD-8905 CPD-8906)	20638070	341.13894	245.90375	1275_sirius_1309	1309
-5261	1	1	3	3	0.22360926986511007	-45.64702135137862	0.9999999999999999	180.0659515180264	C22H26O6	[M - H2O + H]+	PEUUVVGQIVMSAW	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3	Eudesmin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.9000001	1549047;73117;1715374;234823;325601;325602;467005;7000209;7068868;7299790;6326690;6992053;6993828;12309534;11870582;16760079;16464946;24011677;101876449;137795855	SuperNatural:(SN00143350 SN00156863 SN00357770 SN00354767 SN00367101 SN00360281 SN00002450);ZINC bio:(ZINC01668160 ZINC02048937 ZINC03996196 ZINC13827619);additional;MeSH:(73117 234823 325601 137795855);PubMed;COCONUT:(CNP0163646);KNApSAcK:(640);Natural Products:(UNPD115150 UNPD172290 UNPD154309 UNPD181689 UNPD169113 UNPD141133);PubChem:(1549047 73117 1715374 234823 325601 325602 467005 7000209 7068868 7299790 6326690 6992053 6993828 12309534 11870582 16760079 16464946 24011677 101876449 137795855);CHEBI:(23);KEGG:(C10561);PubChem class - safety and toxic;Training Set	70836598	369.17017	617.2131665039062	6753_sirius_7137	7137
-5262	1	1	1	1	0.22354137320205736	-102.26183518189536	0.9999999999999999	176.85805331217006	C23H26O7	[M + H]+	VPSNRNADTQYGQE	InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3	null	CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC	4.47561598	""	COCONUT:(CNP0165697);Natural Products:(UNPD167588);SuperNatural:(SN00381712)	3178496	415.17559	709.91875	8687_sirius_9265	9265
-5263	1	1	1	1	0.22353249222537455	-12.360779996465075	0.9999999999999999	59.77328430536808	C27H30O16	[M + H]+	QQBFHNKJGBCSLG	InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2	Flavocannabiside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.70000005	14427450;21721996;44257930;44257952;92131312;99647917;97301495;101879259;102594479;122173221;125181754;125181755;125181756;125181757;138107468;138392127	COCONUT:(CNP0267432);KNApSAcK:(6200);Natural Products:(UNPD210748 UNPD99422 UNPD173407);PubChem:(14427450 21721996 44257930 44257952 92131312 99647917 97301495 101879259 102594479 122173221 125181754 125181755 125181756 125181757 138107468 138392127);SuperNatural:(SN00329730);KEGG Mine	8593113106	611.16157	248.39125	1300_sirius_1334	1334
-5264	1	1	1	1	0.22346969295379895	-95.96950437533891	0.9999999999999999	108.26514117359554	C11H10O4	[M + H]+	NFYMTYGXJXAZEG	InChI=1S/C11H10O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,1-2H3,(H,12,13)	3-(3,4-Dimethoxyphenyl)propiolic acid	COC1=C(C=C(C=C1)C#CC(=O)O)OC	1.68296087	3708335	PubChem:(3708335);PubChem class - safety and toxic	67108866	207.06558	400.109375	3334_sirius_3441	3441
-5265	1	1	1	1	0.2233695988493396	-27.513137031162138	0.9999999999999999	42.57967627972522	C18H16O6	[M + H]+	KSAJVJYHNOORPX	InChI=1S/C18H16O6/c1-21-11-5-6-12-14(9-11)24-18(17(20)16(12)19)10-4-7-13(22-2)15(8-10)23-3/h4-9,20H,1-3H3	Fisetin 7,3'',4''-trimethyl ether	COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)O	2.9000001	265724	COCONUT:(CNP0177945);KNApSAcK:(4583);PubChem:(265724);PubMed	2097234	329.10271	652.0236132812499	7513_sirius_7967	7967
-5266	1	1	1	1	0.22334749379924823	-31.626828618775406	0.9999999999999999	61.82717420224323	C43H78O10	[M + H3N + H]+	MZJVEEJEYSKNPH	InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3	Monogalactosyldiacylglycerol(16:0/18:2(9Z,12Z))	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	11.8999996	24990976;52922104;101986482;134751420;138216156	COCONUT:(CNP0330656);Natural Products:(UNPD95234);PubChem:(24990976 52922104 101986482 134751420 138216156);SuperNatural:(SN00177567)	3178498	772.5939	967.2590625	12309_sirius_13231	13231
-5267	1	1	1	1	0.22334349024468614	-288.0684784942982	0.9999999999999999	77.55734908389648	C23H41NO2	[M + Na]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	386.30311	846.72	10517_sirius_11261	11261
-5268	1	1	1	1	0.2233379389318328	-476.7619126950588	0.9999999999999999	29.873870559080135	C27H33NO6	[M + H]+	LNEQEKZYORILSI	InChI=1S/C27H33NO6/c1-5-12-27(23-7-6-8-24(17-23)32-19(2)29)13-15-28(18-27)14-11-22-9-10-25(33-20(3)30)26(16-22)34-21(4)31/h6-10,16-17H,5,11-15,18H2,1-4H3	4-(2-(3-(m-Hydroxyphenyl)-3-propyl-1-pyrrolidinyl)ethyl)pyrocatechol triacetate	CCCC1(CCN(C1)CCC2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C3=CC(=CC=C3)OC(=O)C	4.80000019	206552	PubChem:(206552);PubChem class - safety and toxic	67108866	468.23869	610.6212499999999	6631_sirius_6999	6999
-5269	1	1	1	1	0.22332110947407094	-120.32626888309528	0.9974874371859296	39.66201510245666	C21H26O5	[M + H3N + H]+	GEBSUJHFARTCMC	InChI=1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-20-17(23-4)13-16-9-10-18(22)26-19(16)21(20)24-5/h7,9-11,13H,6,8,12H2,1-5H3	Altissimacoumarin D	CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)C	5.19999981	60201874;72681719	COCONUT:(CNP0164170);Natural Products:(UNPD216516);PubChem:(60201874 72681719);PubMed	2129986	376.21245	790.5984765625001	9859_sirius_10555	10555
-5270	1	1	1	1	0.22328588894777257	-113.75088888572114	0.9999999999999999	166.05671246628253	C20H20O5	[M + H]+	FQNCUTFRYXECPL	InChI=1S/C20H20O5/c1-4-5-13-18(21)17(22-3)9-14-11(2)19(25-20(13)14)12-6-7-15-16(8-12)24-10-23-15/h4,6-9,11,19,21H,1,5,10H2,2-3H3	null	CC1C(OC2=C(C(=C(C=C12)OC)O)CC=C)C3=CC4=C(C=C3)OCO4	4.33876562	""	COCONUT:(CNP0229639);Natural Products:(UNPD103280);SuperNatural:(SN00239402)	3178496	341.13891	736.784375	9174_sirius_9801	9801
-5271	1	1	1	1	0.22326883477268272	-42.099754885137855	0.9999999999999999	125.37357016677669	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17972	844.661875	10492_sirius_11235	11235
-5272	1	1	1	1	0.22325657560420134	-3.0300831550133602	0.9999999999999999	4077.047524179303	C41H74NO8P	[M + H]+	SSCDRSKJTAQNNB	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Dilinoleoyl-PE	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.19999981	6443215;9546727;9546812;54321658;91746202;101048341;101987594;134767820	HMDB:(9093);SuperNatural:(SN00218906);additional;MeSH:(6443215);PubMed;Lipid:(PE(18:2_18:2));COCONUT:(CNP0350195);PubChem:(6443215 9546727 9546812 54321658 91746202 101048341 101987594 134767820);CHEBI:(84846);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-8294)	4315433070	740.52225	954.03375	12097_sirius_12995	12995
-5273	1	1	1	1	0.22324394219044244	-295.59295416916893	0.03718592964824121	71.30347789822268	C29H29NO6	[M + H]+	WKHCHIYLQUHSSM	InChI=1S/C29H30NO6/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29/h7-10,12-16,29H,11H2,1-6H3/q+1	8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquino[3,2-a]isoquinolinium	COC1=C(C=C(C=C1)C2C3=CC(=C(C=C3CC4=[N+]2C=CC5=CC(=C(C=C45)OC)OC)OC)OC)OC	5.4000001	3704138;40785072;40785073	COCONUT:(CNP0326934);PubChem:(3704138 40785072 40785073);SuperNatural:(SN00017800 SN00017801);ZINC bio:(ZINC08681874 ZINC08681875);additional;Training Set	3694594	488.20712	611.906484375	6654_sirius_7026	7026
-5274	1	1	1	1	0.22319363212862517	-169.13454123389974	0.9999999999999999	46.21031982149876	C9H17O2P	[M + Na]+	AAIICOIERHMMDW	InChI=1S/C9H17O2P/c1-5-7-12(10,8-6-2)11-9(3)4/h5-6,9H,1-2,7-8H2,3-4H3	2-bis(prop-2-enyl)phosphoryloxypropane	CC(C)OP(=O)(CC=C)CC=C	1.5	120310	PubChem:(120310);PubChem class - safety and toxic	67108866	211.08603	442.06995346069334	3792_sirius_3916	3916
-5275	1	1	1	1	0.2231569434057907	-225.1832058133546	0.9999999999999999	33.594891370646515	C19H19NO3	[M + H]+	CKWMAIZEPIAPQY	InChI=1S/C19H19NO3/c1-20(12-11-15-5-3-2-4-6-15)19(21)10-8-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3	null	CN(CCC1=CC=CC=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.82677293	""	COCONUT:(CNP0159474);Natural Products:(UNPD50002);SuperNatural:(SN00278248)	3178496	310.14469	680.4569921875	8125_sirius_8643	8643
-5276	1	1	1	1	0.22314293153135148	-317.327246108197	0.9999999999999999	28.815595584250705	C25H33NO4	[M + Na]+	PLZVMRQTFGQDDZ	InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)	Oprea1_298469	CCCOC1=CC=C(C=C1)C2(CCCC2)CNC(=O)CC3=CC(=C(C=C3)OC)OC	5.30000019	3101490	COCONUT:(CNP0361678);PubChem:(3101490);SuperNatural:(SN00066686);ZINC bio:(ZINC04024479)	3153922	434.23087	801.2540136718751	9958_sirius_10665	10665
-5277	1	1	1	1	0.22303132011302534	-333.22764139390654	0.9984924623115576	60.45129991377811	C23H29NO12	[M + H]+	YQYJSBFKSSDGFO	InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)	Homomycin	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	-1.79999995	3032508;6433481;6443870;9936165;9958021;13922135;11466383;18350049;20054941;44263880;59062288;59665525;59958623;71126418;90659079;90775265;91573989;91431496;101156742;129628308	COCONUT:(CNP0284103);KNApSAcK:(18293);Natural Products:(UNPD59865 UNPD68863 UNPD153551 UNPD176622);PubChem:(3032508 6433481 6443870 9936165 9958021 13922135 11466383 18350049 20054941 44263880 59062288 59665525 59958623 71126418 90659079 90775265 91573989 91431496 101156742 129628308);SuperNatural:(SN00355396 SN00294201 SN00380927);CHEBI:(69414);MeSH:(6433481 11466383 44263880 90659079);KEGG:(C17579);PubChem class - safety and toxic;PubMed;Biocyc:(CPD-15351)	70289782	512.1772	411.096875	3442_sirius_3555	3555
-5278	1	1	1	1	0.22302963893577132	-71.23967713584864	0.8894472361809045	48.91853037807677	C20H23NO3	[M + H]+	PEBQFWZJBGNFAH	InChI=1S/C20H23NO3/c1-21-9-8-13-11-16(23-3)20(24-4)19-17(13)14(21)10-12-6-5-7-15(22-2)18(12)19/h5-7,11,14H,8-10H2,1-4H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=CC=C4)OC)OC)OC	3.4000001	122216708;134848956	COCONUT:(CNP0135382);Natural Products:(UNPD107099);PubChem:(122216708 134848956);SuperNatural:(SN00367455);KEGG Mine	8593113090	326.17573	385.9340625	3164_sirius_3256	3256
-5279	1	2	1	1	0.22291759095754085	-12.388288982385639	0.9994974874371858	70.43294085832748	C26H34O12	[M + H3N + H]+	SXGSYHDLSPXCMU	InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O	0.100000001	5320285;14033815;22524416;57395552	COCONUT:(CNP0180257);Natural Products:(UNPD29555 UNPD121055);PubChem:(5320285 14033815 22524416 57395552);SuperNatural:(SN00273343 SN00038711);ZINC bio:(ZINC38143574);additional;Training Set;PubMed	3727426	556.23993	245.59125	1274_sirius_1308	1308
-5280	1	1	1	1	0.22291725975122287	-143.63647660883538	0.9999999999999999	23.119911284107374	C22H29NO3	[M + Na]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	378.20451	781.9034346394235	9767_sirius_10455	10455
-5281	1	1	1	1	0.22282203800629047	-234.6040587419468	0.9999999999999999	67.77808353006763	C16H18N2O4	[M + H]+	ZYEHARXNNMRYAQ	InChI=1S/C16H18N2O4/c1-20-13-8-12(9-14(21-2)15(13)22-3)16(19)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H,18,19)	Oprea1_474212	COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=NC=C2	1.8143065	199083	PubChem class - safety and toxic;PubChem:(199083);PubMed	67108930	303.13476	411.16683593749997	3441_sirius_3554	3554
-5282	1	1	2	2	0.22280095642932213	-341.65872213002655	0.9999999999999999	69.47821393454252	C32H38N2O8	[M - H2O + H]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	561.26009	547.121806640625	5411_sirius_5659	5659
-5283	1	1	1	1	0.22274924029510984	-63.89164588478773	0.9999999999999999	97.5500891077278	C11H14O4	[M + H]+	LZFOPEXOUVTGJS	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3	bmse000612	COC1=CC(=CC(=C1O)OC)C=CCO	1.29999995	439703;5280507;10703933;10130521;16109946;23246982	HMDB:(13070);SuperNatural:(SN00257274 SN00017935);ZINC bio:(ZINC12418399);additional;MeSH:(5280507);Plantcyc:(SINAPYL-ALCOHOL);PubMed;COCONUT:(CNP0076257 CNP0179465);KNApSAcK:(34298);Natural Products:(UNPD14365 UNPD121517 UNPD222025);PubChem:(439703 5280507 10703933 10130521 16109946 23246982);CHEBI:(64557 28813);PubChem class - bio and metabolites;KEGG:(C02325);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPYL-ALCOHOL)	87746942	211.09694	195.23637870565523	793_sirius_813	813
-5284	1	1	1	1	0.22272205588907187	-168.05909076632625	0.9999999999999999	73.52542705850826	C18H16O4	[M - H2O + H]+	MEZXYSSUYJRMBP	InChI=1S/C18H16O4/c1-11(17(21)13-3-7-15(19)8-4-13)12(2)18(22)14-5-9-16(20)10-6-14/h3-10,19-20H,1-2H3	null	CC(=C(C)C(=O)C1=CC=C(C=C1)O)C(=O)C2=CC=C(C=C2)O	3.20000005	11197216;85431897;101356830	COCONUT:(CNP0234031);Natural Products:(UNPD1317 UNPD222614 UNPD107968);PubChem:(11197216 85431897 101356830);SuperNatural:(SN00239389)	3178498	279.10202	503.66875	4590_sirius_4770	4770
-5285	1	1	1	1	0.22272111402115644	-55.412554643769425	0.9999999999999999	150.17438031820978	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21803	579.8645629882812	6055_sirius_6382	6382
-5286	1	1	1	1	0.2227056704022425	-28.857046771796526	0.9999999999999999	101.26354411332895	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19545	844.5015271105932	10481_sirius_11224	11224
-5287	1	1	1	1	0.22267211150491256	-48.23182087249612	0.9999999999999999	64.12827952740564	C43H78O10	[M + H3N + H]+	MZJVEEJEYSKNPH	InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3	Monogalactosyldiacylglycerol(16:0/18:2(9Z,12Z))	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	11.8999996	24990976;52922104;101986482;134751420;138216156	COCONUT:(CNP0330656);Natural Products:(UNPD95234);PubChem:(24990976 52922104 101986482 134751420 138216156);SuperNatural:(SN00177567)	3178498	772.59362	971.180551908072	12357_sirius_13284	13284
-5288	1	1	1	1	0.2226515973059582	-386.30675338442325	0.9999999999999999	73.93504908117748	C35H46O8	[M + H]+	MFMIELJTGOYVMB	InChI=1S/C35H46O8/c1-9-11-26(37)28-30(39)23(15-14-20(4)5)29(38)24(31(28)40)18-25-32(41)27(22(7)36)34(43)35(8,33(25)42)17-16-21(6)13-10-12-19(2)3/h12,14,16,38-42H,9-11,13,15,17-18H2,1-8H3	Yungensin D	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)CCC=C(C)C)O)O)CC=C(C)C)O	7.80000019	50900662	COCONUT:(CNP0227753);Natural Products:(UNPD196990);PubChem:(50900662);SuperNatural:(SN00277845);CHEBI:(70297);PubMed	3178594	595.32718	850.7525	10560_sirius_11310	11310
-5289	1	1	1	1	0.22264653761935338	-486.16409668236435	0.349748743718593	36.903874218585386	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.24998	584.919375	6112_sirius_6442	6442
-5290	1	1	1	1	0.22262005130931564	-29.351491677875384	0.9999999999999999	110.47622934408237	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19563	825.5357617679581	10252_sirius_10985	10985
-5291	1	1	1	1	0.2225986481398408	-219.78374669503964	0.9999999999999999	172.0801739887067	C22H22O6	[M + H]+	DFYMDQGSLUSMGL	InChI=1S/C22H22O6/c1-11(2)4-5-12-6-14-20-15(9-25-21(14)22(24-3)19(12)23)13-7-17-18(27-10-26-17)8-16(13)28-20/h4,6-8,15,20,23H,5,9-10H2,1-3H3	Neoraucarpanol	CC(=CCC1=CC2=C(C(=C1O)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C	4.30000019	44257460;101324842	COCONUT:(CNP0302509);KNApSAcK:(9663);Natural Products:(UNPD58748);PubChem:(44257460 101324842);SuperNatural:(SN00308794)	3178514	383.14936	631.2149999999999	7081_sirius_7491	7491
-5292	1	1	1	1	0.22257340075381768	-75.45716831458131	0.9999999999999999	24.416016537936216	C16H28O8	[M + Na]+	DRSCIEPOLIOTEZ	InChI=1S/C16H28O8/c1-16(2,22)9-4-3-8(5-10(9)18)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h5,9-15,17-22H,3-4,6-7H2,1-2H3	null	CC(C)(C1CCC(=CC1O)COC2C(C(C(C(O2)CO)O)O)O)O	-1.03550375	""	COCONUT:(CNP0255434);Natural Products:(UNPD128191);SuperNatural:(SN00326611)	3178496	371.16807	265.47468749999996	1528_sirius_1567	1567
-5293	1	4	1	5	0.2224952084141972	-264.08446412358035	0.31708542713567844	39.95322621514302	C26H33N5O5	[M + Na]+	DSWBHQXKVDSHMW	InChI=1S/C26H33N5O5/c1-15(27-18(4)32)23(33)29-17(3)26(36)31-13-7-10-22(31)25(35)28-16(2)24(34)30-21-12-11-19-8-5-6-9-20(19)14-21/h5-6,8-9,11-12,14-17,22H,7,10,13H2,1-4H3,(H,27,32)(H,28,35)(H,29,33)(H,30,34)	N-Acetyl-Ala-Ala-Pro-Ala |A-naphthylamide	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C	1.74366879	45157633;92043820	PubChem class - safety and toxic;PubChem:(45157633 92043820);PubMed	67108930	518.23694	603.0625	6455_sirius_6809	6809
-5294	1	1	1	1	0.2223524119811249	-59.34162675068501	0.9999999999999999	63.305805698341686	C21H36O11	[M + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	465.23407	322.275	2363_sirius_2432	2432
-5295	1	1	1	1	0.22223000343343144	-390.03226141379866	0.9999999999999999	133.9934433586023	C35H48O8	[M + H3N + H]+	REVXXXFTKGOVOZ	InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3	null	CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	5.0	132517414	MeSH:(132517414);PubChem:(132517414);PubMed	70	614.36944	928.0153125	11689_sirius_12542	12542
-5296	1	1	1	1	0.22219218552172126	-253.00533721842518	0.9999999999999999	26.76923450323318	C19H32N2O	[M + H]+	ZIMJXOLOTWNYKF	InChI=1S/C19H32N2O/c1-4-20(5-2)12-6-13-21-14-11-18(16-21)15-17-7-9-19(22-3)10-8-17/h7-10,18H,4-6,11-16H2,1-3H3	N,N-Diethyl-3-((4-methoxyphenyl)methyl)-1-pyrrolidinepropanamine	CCN(CC)CCCN1CCC(C1)CC2=CC=C(C=C2)OC	3.70000005	9817963	MeSH:(9817963);PubChem:(9817963);PubMed	70	305.25952	401.99390625	3351_sirius_3461	3461
-5297	1	1	1	2	0.22217683964833143	-243.22772677140173	0.9195979899497487	94.83196533349218	C20H15N3O4	[M + K]+	JONQCFJPPWOWOJ	InChI=1S/C20H15N3O4/c24-18-17(20(26)27)22-15(23-19(18)25)10-13-12-8-4-5-9-14(12)21-16(13)11-6-2-1-3-7-11/h1-9,21,24H,10H2,(H,26,27)(H,22,23,25)	5,6-Dihydroxy-2-[(2-Phenyl-1h-Indol-3-Yl)methyl]pyrimidine-4-Carboxylic Acid	C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)CC4=NC(=C(C(=O)N4)O)C(=O)O	2.79999995	135566551;136246403	PubChem:(135566551 136246403);PubMed;PubChem class - bio and metabolites	16777282	400.06919	607.4525	6570_sirius_6937	6937
-5298	1	1	1	1	0.22214545049971207	-171.65313105666635	0.9999999999999999	140.76626291376218	C8H13N3O3	[M + Na]+	VNTUXFDKBZQALW	InChI=1S/C8H13N3O3/c1-8(2,14-4)6-5-9-7(10(6)3)11(12)13/h5H,1-4H3	5-(2-Methoxy-2-propyl)-1-methyl-2-nitroimidazole	CC(C)(C1=CN=C(N1C)[N+](=O)[O-])OC	1.32192504	116560	PubChem class - safety and toxic;PubChem:(116560);PubMed	67108930	222.08437	575.39	5921_sirius_6225	6225
-5299	1	3	1	6	0.222082871422656	-220.92251177798073	0.05175879396984926	19.75856334739826	C17H17NO2S	[M + Na]+	DOALBJDTZPDTPE	InChI=1S/C17H17NO2S/c1-11(19)18-17-15(13-9-5-6-10-14(13)21-17)16(20)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)	N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide	CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)C3=CC=CC=C3	4.19999981	902348	COCONUT:(CNP0069825);PubChem:(902348);SuperNatural:(SN00118654);ZINC bio:(ZINC00481839)	3153922	322.08837	99.82499999999999	557_sirius_568	568
-5300	1	1	1	6	0.22193018738615797	-229.0666415525249	0.4809045226130653	36.10666644323345	C25H25NO5	[M + H]+	CYYGNLLNQYXRHS	InChI=1S/C25H25NO5/c1-28-21-9-8-20(14-23(21)29-16-19-5-3-2-4-6-19)15-25(27)26-12-11-18-7-10-22-24(13-18)31-17-30-22/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,27)	N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)acetamide	COC1=C(C=C(C=C1)CC(=O)NCCC2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4	4.30000019	3344319	PubChem:(3344319);PubChem class - safety and toxic	67108866	420.18118	603.2325000000001	6457_sirius_6811	6811
-5301	1	1	1	1	0.2219067183285997	-136.63554137611354	0.9994974874371858	62.32097650123331	C22H26O6	[M + Na]+	RUUHZZSIQVSPCX	InChI=1S/C22H26O6/c1-7-10-27-22-16(23-3)9-8-15-13(2)19(28-20(15)22)14-11-17(24-4)21(26-6)18(12-14)25-5/h7-9,11-13,19H,1,10H2,2-6H3	null	CC1C(OC2=C1C=CC(=C2OCC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC	4.38328791	""	COCONUT:(CNP0301431);Natural Products:(UNPD12945);SuperNatural:(SN00347792)	3178496	409.16268	535.436875	5178_sirius_5403	5403
-5302	1	1	1	1	0.2218700684033981	-40.48016726185196	0.9999999999999999	159.43297699929772	C21H36O3	[M + H]+	FZUFCVATWQINBH	InChI=1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3	null	CCCCCC1C(O1)CC=CCC=CCCCCCCC(=O)OC	6.30000019	124518521	COCONUT:(CNP0346836);Training Set;PubChem:(124518521);additional	2637826	337.27429	869.3396649932861	10826_sirius_11597	11597
-5303	1	1	1	1	0.22186577884662362	-54.258582659983546	0.9999999999999999	213.34405917834346	C12H14O4	[M + H]+	OEDZKYGAFWDLGE	InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3	Isodillapiol	CC=CC1=CC2=C(C(=C1OC)OC)OCO2	2.70000005	11435991;53397162	COCONUT:(CNP0270363);HMDB:(29470);Natural Products:(UNPD158126);PubChem:(11435991 53397162);SuperNatural:(SN00403165);PubChem class - bio and metabolites;PubMed	19955786	223.09694	663.7870312499999	7675_sirius_8138	8138
-5304	1	1	1	1	0.22185544492250153	-331.37361322735956	0.9979899497487437	54.211233924761984	C13H20N4O4	[M + Na]+	GBSPLYVCKRQDRS	InChI=1S/C13H20N4O4/c1-9(17-7-12(20)15(3)13(21)8-17)4-16-5-10(18)14(2)11(19)6-16/h9H,4-8H2,1-3H3	4,4''-(2r)-propane-1,2-diylbis(1-methylpiperazine-2,6-dione)	CC(CN1CC(=O)N(C(=O)C1)C)N2CC(=O)N(C(=O)C2)C	-1.0	126086;10108597;16722850	MeSH:(126086 10108597);PubChem:(126086 10108597 16722850);PubMed	70	319.13699	480.97	4269_sirius_4424	4424
-5305	1	1	1	1	0.22184753507399482	-268.7773154127732	0.9999999999999999	46.21548616195332	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31627	964.15375	12256_sirius_13172	13172
-5306	1	1	1	1	0.22172218253529774	-273.32105750375075	0.9999999999999999	72.74680361088942	C34H53N3O2	[M + H]+	ZMRJAQKGUWTMIF	InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-cyanoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C	8.5	2753330;11868629;11868630;11868631;11868632;99566099;99566100;99566101;99566102;124768949;124916718;124916721;124916724	COCONUT:(CNP0046957);PubChem:(2753330 11868629 11868630 11868631 11868632 99566099 99566100 99566101 99566102 124768949 124916718 124916721 124916724);ZINC bio:(ZINC03848549 ZINC03848551 ZINC03848553 ZINC03848554)	2105346	536.42188	926.9512500000001	11659_sirius_12510	12510
-5307	1	1	1	1	0.22166509599981823	-94.59409300613332	0.9999999999999999	137.33029098496976	C16H21NO3	[M + H]+	SYHGEUNFJIGTRX	InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3	Energy 1	CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	3.29999995	20111961;29416262;29416265;53393959;76973732	NORMAN:(NS00008153);PubChem:(20111961 29416262 29416265 53393959 76973732);additional;PubChem class - bio and metabolites;MeSH:(20111961);PubChem class - safety and toxic;Training Set;PubMed	84688966	276.1598	507.48435546875	4625_sirius_4812	4812
-5308	1	1	1	1	0.22166328523265932	-23.837206910149938	0.9999999999999999	232.4856293295153	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.1177	560.1048828125	5645_sirius_5922	5922
-5309	1	1	1	4	0.2216451697565306	-316.1886263606316	0.870854271356784	22.018693072613914	C24H39NO8	[M - H4O2 + H]+	WKDSNZKQGAQZOM	InChI=1S/C24H39NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h10-12,15,19,21-24,26,28-30H,4-9,13-14H2,1-3H3,(H,25,27)	null	CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	2.48847818	68010243;89870700	COCONUT:(CNP0160578);Natural Products:(UNPD171812);PubChem:(68010243 89870700)	2129922	434.25459	647.96	7445_sirius_7894	7894
-5310	1	1	1	1	0.2216078653332462	-190.98157605407994	0.9999999999999999	135.63448295539555	C16H27NO3	[M + H]+	BRUJBMDCDISUKF	InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)11-9-7-5-4-6-8-10-15(19)14(3)18/h5,7-11,13-15,18-19H,4,6,12H2,1-3H3,(H,17,20)	null	CC(C)CNC(=O)C=CC=CCCC=CC(C(C)O)O	2.0999999	44603264;75078917;89110542	COCONUT:(CNP0320582);Natural Products:(UNPD59773);PubChem:(44603264 75078917 89110542);SuperNatural:(SN00358849)	3178498	282.20688	621.6800000000001	6844_sirius_7235	7235
-5311	1	1	1	1	0.2216043064948568	-189.49197650334875	0.9999999999999999	72.7444823109535	C20H26O12	[M + H3N + H]+	UWIXNZGLUYYNRV	InChI=1S/C20H26O12/c1-10(22)31-14-4-2-11(6-13(14)24)3-5-16(25)29-8-12(23)9-30-20-19(28)18(27)17(26)15(7-21)32-20/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O	-1.29999995	11259654	COCONUT:(CNP0211438);Natural Products:(UNPD191430);PubChem:(11259654);SuperNatural:(SN00309422)	3178498	476.17695	340.9306762695312	2628_sirius_2707	2707
-5312	1	1	1	1	0.2216035352312793	-82.54694289932786	0.9999999999999999	119.9704526832539	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.17029	527.435	4994_sirius_5204	5204
-5313	1	1	1	1	0.22156285703892195	-141.2044988965213	0.9999999999999999	118.00902759199239	C21H24O5	[M + H]+	HSMDOSKNXLVXIP	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3	Machilusin	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C	4.30000019	188429;9548905;9548906;12302263;12302265;12302267;10428345;10450921;26113495;45268387;134715084	COCONUT:(CNP0173484);KNApSAcK:(697);Natural Products:(UNPD163577 UNPD164378 UNPD146665 UNPD54235 UNPD62775 UNPD45657 UNPD91467 UNPD159054 UNPD26228 UNPD152680 UNPD25497 UNPD74656);PubChem:(188429 9548905 9548906 12302263 12302265 12302267 10428345 10450921 26113495 45268387 134715084);SuperNatural:(SN00036870 SN00033979 SN00372035 SN00033980 SN00036868 SN00033978 SN00231994 SN00036869 SN00336099 SN00321394 SN00020627);CHEBI:(65937 65938);ZINC bio:(ZINC14488310 ZINC14488312 ZINC14488314 ZINC14488316 ZINC35464642 ZINC35464645 ZINC35464648);MeSH:(9548905);PubMed	3186806	357.16974	617.615	6768_sirius_7154	7154
-5314	1	1	1	1	0.22154910180790222	-341.10219381823373	0.0	38.15307012331012	C34H36N6O4	[M + Na]+	QNADTVWJCJRQIQ	InChI=1S/C34H36N6O4/c1-3-5-13-23-29(43)39-25(27(41)35-23)17-33(19-11-7-9-15-21(19)37-31(33)39)34-18-26-28(42)36-24(14-6-4-2)30(44)40(26)32(34)38-22-16-10-8-12-20(22)34/h3-12,15-16,23-26,31-32,37-38H,13-14,17-18H2,1-2H3,(H,35,41)(H,36,42)	null	CC=CCC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C56CC7C(=O)NC(C(=O)N7C5NC8=CC=CC=C68)CC=CC)C(=O)N1	4.0	10054181;101660766	COCONUT:(CNP0324559);Natural Products:(UNPD8690);PubChem:(10054181 101660766);SuperNatural:(SN00365667)	3178498	615.26827	515.0309374999999	4771_sirius_4967	4967
-5315	1	1	1	1	0.22153236556840872	-117.46377967871999	0.9999999999999999	122.2362732979511	C21H29NO3	[M + H]+	GLQDCKDJEAPNLG	InChI=1S/C21H29NO3/c1-22(2)13-12-18-15-21(25-5)20(24-4)14-17(18)9-6-16-7-10-19(23-3)11-8-16/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3	2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-N,N-dimethylethanamine	CN(C)CCC1=CC(=C(C=C1CCC2=CC=C(C=C2)OC)OC)OC	4.4000001	11405176	COCONUT:(CNP0311131);KNApSAcK:(27586);Natural Products:(UNPD69177);PubChem:(11405176);SuperNatural:(SN00325653)	3178514	344.22265	364.3178930664062	2928_sirius_3013	3013
-5316	1	1	1	1	0.22152190165435115	-290.4343317940712	0.9999999999999999	105.95344701306709	C20H30N2O3	[M + H]+	JHXPWISJVYKOAZ	InChI=1S/C20H30N2O3/c1-4-9-21-20(24)11-16-8-10-22(13-15(16)5-2)14-17-6-7-18(25-3)12-19(17)23/h4,6-7,12,15-16,23H,1,5,8-11,13-14H2,2-3H3,(H,21,24)	2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-prop-2-enylacetamide	CCC1CN(CCC1CC(=O)NCC=C)CC2=C(C=C(C=C2)OC)O	2.79999995	11941201;11941202	COCONUT:(CNP0013483 CNP0034760);PubChem:(11941201 11941202);SuperNatural:(SN00014663);ZINC bio:(ZINC08295711)	3153922	347.23308	634.14375	7149_sirius_7569	7569
-5317	1	1	1	1	0.22150727283726412	-26.49345674407493	0.9999999999999999	113.84778689531765	C45H76O10	[M + H3N + H]+	YNSRHGCGBFCDGK	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3	9,12,15-Octadecatrienoic acid, 3-(b-D-glucopyranosyloxy)-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]propyl ester, (9E,12E,15E)-	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	6535010;6535012;6479126;6479128;49839378;90657614;101267139;101267140;134781962	COCONUT:(CNP0208065);Natural Products:(UNPD126082);PubChem:(6535010 6535012 6479126 6479128 49839378 90657614 101267139 101267140 134781962);SuperNatural:(SN00345734);PubChem class - bio and metabolites;Plantcyc:(CPD-8167);PubMed;Biocyc:(CPD-8167)	20088898	794.57821	859.7899971681824	10649_sirius_11409	11409
-5318	1	1	1	1	0.22145847970108037	-79.449827113247	0.9999999999999999	134.51631658114408	C11H14O4	[M + H]+	LZFOPEXOUVTGJS	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3	bmse000612	COC1=CC(=CC(=C1O)OC)C=CCO	1.29999995	439703;5280507;10703933;10130521;16109946;23246982	HMDB:(13070);SuperNatural:(SN00257274 SN00017935);ZINC bio:(ZINC12418399);additional;MeSH:(5280507);Plantcyc:(SINAPYL-ALCOHOL);PubMed;COCONUT:(CNP0076257 CNP0179465);KNApSAcK:(34298);Natural Products:(UNPD14365 UNPD121517 UNPD222025);PubChem:(439703 5280507 10703933 10130521 16109946 23246982);CHEBI:(64557 28813);PubChem class - bio and metabolites;KEGG:(C02325);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPYL-ALCOHOL)	87746942	211.0969	380.47625	3090_sirius_3180	3180
-5319	1	1	1	1	0.2214316831894987	-120.71212987950088	0.9999999999999999	78.37676972026122	C27H24O6	[M + Na]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	467.1468	719.2290625	8891_sirius_9489	9489
-5320	1	1	1	1	0.2214293716420687	-147.85539431621496	0.9999999999999999	113.1471470270998	C22H32O12	[M + H3N + H]+	WXQNHYCVTYUIEE	InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3	null	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.29999995	10390778	COCONUT:(CNP0170550);Natural Products:(UNPD138551);Training Set;PubChem:(10390778);SuperNatural:(SN00353631)	3194882	506.22409	346.64632812499997	2705_sirius_2785	2785
-5321	1	1	1	1	0.22139206593510144	-224.9456212472479	0.9999999999999999	81.76808714423046	C22H25NO5	[M + H]+	CRXBVROQMBRSDL	InChI=1S/C22H25NO5/c1-13-20-15(10-19-21(13)28-12-27-19)7-8-23(2)11-16-14(9-17(20)24)5-6-18(25-3)22(16)26-4/h5-6,10H,7-9,11-12H2,1-4H3	null	CC1=C2C(=CC3=C1OCO3)CCN(CC4=C(CC2=O)C=CC(=C4OC)OC)C	3.86480141	""	COCONUT:(CNP0268787);Natural Products:(UNPD113354);KEGG Mine	8592064512	384.18105	736.0918750000001	9162_sirius_9789	9789
-5322	1	1	1	1	0.22128242019599342	-83.52405414228099	0.9999999999999999	284.60236883757665	C15H18O4	[M + H]+	RUBXBCDKYAQXTM	InChI=1S/C15H18O4/c1-7-9-4-5-14(3)15(19-14)6-10(16)8(2)11(15)12(9)18-13(7)17/h7,9,12H,4-6H2,1-3H3	null	CC1C2CCC3(C4(O3)CC(=O)C(=C4C2OC1=O)C)C	0.5	71608844	PubChem:(71608844);KNApSAcK:(20733)	18	263.12826	353.0825	2778_sirius_2860	2860
-5323	1	1	1	1	0.22127630737498846	-105.73767690412855	0.9999999999999999	196.2563173392284	C22H39NO3	[M + H]+	YGFYZZQGVSUXJE	InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)	GABA linoleamide	CCCCCC=CCC=CCCCCCCCC(=O)NCCCC(=O)O	6.19999981	119318;6438152;14386796	MeSH:(6438152);HMDB:(62334);PubChem class - safety and toxic;PubChem:(119318 6438152 14386796);PubMed	67108942	366.30045	732.244375	9115_sirius_9739	9739
-5324	1	1	2	2	0.22125556210181221	-59.598214967018315	0.9999999999999999	130.9028893397878	C22H38O12	[M - H2O + H]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	477.23365	381.12	3107_sirius_3198	3198
-5325	1	1	1	1	0.22117643549842697	-312.08144273516376	0.9999999999999999	39.07755711669084	C18H23NO7	[M + Na]+	FJEJQSQCOOUCJJ	InChI=1S/C18H23NO7/c1-10(20)19-14-15-13(25-18(22-3)16(14)24-11(2)21)9-23-17(26-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)	methyl 2-o-acetyl-3-(acetylamino)-4,6-o-benzylidene-3-deoxyhexopyranoside	CC(=O)NC1C2C(COC(O2)C3=CC=CC=C3)OC(C1OC(=O)C)OC	0.400000006	291600;21672461;21672462;92254197;92254198;92254199;92254200;102104756;135020760	COCONUT:(CNP0335139);PubChem:(291600 21672461 21672462 92254197 92254198 92254199 92254200 102104756 135020760);PubMed	2097218	388.13723	452.44280517578125	3929_sirius_4062	4062
-5326	1	1	1	1	0.22116043971592989	-63.81202602471299	0.9999999999999999	94.9307919159873	C19H34O3	[M + H]+	NKSSFRCNBLNXBF	InChI=1S/C19H34O3/c1-3-15-18(20)16-13-11-9-7-5-4-6-8-10-12-14-17-19(21)22-2/h5,7,11,13,18,20H,3-4,6,8-10,12,14-17H2,1-2H3	null	CCCC(CC=CCC=CCCCCCCCC(=O)OC)O	5.4000001	91692548;101995250	COCONUT:(CNP0253020);Natural Products:(UNPD216107 UNPD76909 UNPD132835);PubChem:(91692548 101995250);SuperNatural:(SN00332390 SN00255988)	3178498	311.25865	781.96875	9769_sirius_10457	10457
-5327	1	1	1	1	0.22108073856576427	-262.01832604298846	0.9989949748743717	16.410446386345754	C27H36O11	[M + Na]+	CSOTXIVZTYBZSQ	InChI=1S/C27H36O11/c1-33-18-7-5-15(10-21(18)35-3)26-17(11-28)16(13-36-26)8-14-4-6-19(20(9-14)34-2)37-27-25(32)24(31)23(30)22(12-29)38-27/h4-7,9-10,16-17,22-32H,8,11-13H2,1-3H3	null	COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC	0.899999976	101095734	COCONUT:(CNP0308086);Natural Products:(UNPD65603);PubChem:(101095734);SuperNatural:(SN00381935)	3178498	559.21594	375.723984375	3056_sirius_3144	3144
-5328	1	1	1	1	0.2210272831941878	-133.6490919371391	0.9999999999999999	67.08456178507276	C25H38O5	[M - H2O + H]+	XNMRMIQHFBZNQK	InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3	(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one	CC(=C)C(CCC(=CCCC(=CCCC(=CCC1C(=CC(=O)O1)CO)CO)C)C)O	4.19999981	53355995	COCONUT:(CNP0279079);PubChem:(53355995);CHEBI:(67739)	2097186	401.26934	707.9666406250001	8616_sirius_9188	9188
-5329	1	1	1	1	0.22097347590553745	-317.9440482520737	0.9999999999999999	68.36976982926166	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24897	631.45	7084_sirius_7494	7494
-5330	1	1	1	1	0.22086629807755068	-115.85105187028924	0.9999999999999999	78.97243999828554	C15H14N2O2	[M + H]+	PLOYCGFJCRPJIW	InChI=1S/C15H14N2O2/c1-10-6-8-11(9-7-10)15(19)17-13-5-3-2-4-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)	Oprea1_498119	CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)N	2.39685559	819647	COCONUT:(CNP0364043);PubChem:(819647);SuperNatural:(SN00118264);PubMed;ZINC bio:(ZINC00335458)	3153986	255.11299	456.8280239868164	3988_sirius_4123	4123
-5331	1	1	1	1	0.2208341447064046	-511.5109207102566	0.9984924623115577	42.51601763564191	C11H15N7O5	[M + H]+	MYXKGEMNTGKSIC	InChI=1S/C11H15N7O5/c1-3-4-11(7(19)13-10(21)14-8(11)20)5-6(2)15-16-9(12)17-18(22)23/h3H,1,4-5H2,2H3,(H3,12,16,17)(H2,13,14,19,20,21)	N-(5-Allyl-5-propylidenebarbituryl)nitroaminoguanidine	CC(=NN=C(N)N[N+](=O)[O-])CC1(C(=O)NC(=O)NC1=O)CC=C	-0.899999976	9578659;129626834	PubChem:(9578659 129626834);PubChem class - safety and toxic	67108866	326.12073	279.8923434785288	1716_sirius_1760	1760
-5332	1	1	1	1	0.22082496467982446	-99.83504259605913	0.9864321608040202	42.58869668407637	C27H28O16	[M + H3N + H]+	FMMBDZGNMFRGMV	InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)	Quercetin 3-[6''''-(3-hydroxy-3-methylglutaryl)galactoside]	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)O	-0.600000024	21722027;44235572;44259119;73829993;101346597;124582993;124582994	COCONUT:(CNP0182026);HMDB:(39373);KNApSAcK:(5948);Natural Products:(UNPD26567 UNPD115733);PubChem:(21722027 44235572 44259119 73829993 101346597 124582993 124582994);SuperNatural:(SN00330600 SN00295874);PubChem class - bio and metabolites;Training Set	19972122	626.17235	293.43375	1930_sirius_1980	1980
-5333	1	1	1	1	0.2207925819873851	-32.17282612205161	0.9999999999999999	73.21810883459764	C22H43NO	[M + H]+	UAUDZVJPLUQNMU	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)	Erucylamide	CCCCCCCCC=CCCCCCCCCCCCC(=O)N	8.80000019	8214;5365369;5365371	PubChem class - food;Maconda:(CON00035);additional;HSDB:(112-84-5);MeSH:(8214 5365371);PubMed;NORMAN:(NS00010726);COCONUT:(CNP0107414);Natural Products:(UNPD40452);PubChem:(8214 5365369 5365371);CHEBI:(142245);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8810972774	338.34248	1013.0546875	12879_sirius_13892	13892
-5334	1	1	1	1	0.22073508921403986	-91.01977864401836	0.9999999999999999	80.31020274216898	C20H37NO2	[M + Na]+	KQXDGUVSAAQARU	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)	Linoleamide MEA	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	5.5999999	2183;5283446;5353406;44600493;71684713	HMDB:(12252);ZINC bio:(ZINC08689957);additional;MeSH:(2183 5283446 5353406);PubMed;NORMAN:(NS00003368);COCONUT:(CNP0187671);PubChem:(2183 5283446 5353406 44600493 71684713);CHEBI:(64032 93530);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD6666-4)	19687534	346.27231	868.84234375	10817_sirius_11588	11588
-5335	1	1	1	1	0.22071936303832615	-540.6673346864776	0.9999999999999999	85.43279470772134	C26H40O16	[M + H3N + H]+	IAANPVYFEGUURA	InChI=1S/C26H40O16/c1-10-16(30)19(33)23(42-24-20(34)17(31)13(29)9-38-24)26(39-10)41-22-18(32)15(8-27)40-25(21(22)35)37-6-5-11-3-4-12(28)14(7-11)36-2/h3-4,7,10,13,15-35H,5-6,8-9H2,1-2H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)OC)CO)O)OC4C(C(C(CO4)O)O)O)O)O	-3.0999999	57325810	MeSH:(57325810);PubChem:(57325810);PubMed	70	626.26636	214.929375	967_sirius_994	994
-5336	1	1	1	1	0.2206367476058332	-86.61616809710623	0.9999999999999999	11.006070397339982	C14H20O8	[M + K]+	PQQITYGQJLPDFC	InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2	dopaol beta-D-glucoside	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)O)O)O	-0.800000012	5316821;6915839;13845930;21580224;21580225;91310549;91314015;91437810	HMDB:(41024);SuperNatural:(SN00364575 SN00036910 SN00030631 SN00036908 SN00030629 SN00252801 SN00030630 SN00036909 SN00036911 SN00030632 SN00160173);ZINC bio:(ZINC14512186 ZINC14512189 ZINC14512192 ZINC14512194 ZINC34165723 ZINC34165724 ZINC34165725 ZINC34165726);additional;PubMed;COCONUT:(CNP0167785);KNApSAcK:(33556);Natural Products:(UNPD32367 UNPD131623 UNPD190865);PubChem:(5316821 6915839 13845930 21580224 21580225 91310549 91314015 91437810);CHEBI:(65791);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439290	355.07946	166.08863403320314	636_sirius_652	652
-5337	1	1	1	1	0.22063485411832076	-227.23868975119606	0.9999999999999999	102.12634018000155	C22H34O11	[M + H3N + H]+	CANZVHSCRTTZLU	InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3	null	CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-0.498815358	101203408	COCONUT:(CNP0202199);Natural Products:(UNPD39316 UNPD196329);PubChem:(101203408);SuperNatural:(SN00359400 SN00241914)	3178498	492.24466	350.665263671875	2759_sirius_2839	2839
-5338	1	4	1	1	0.22048840545041976	-345.85481864803216	0.9999999999999999	35.21525746190597	C33H36N2O7	[M + Na]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	595.24257	621.48125	6841_sirius_7232	7232
-5339	1	1	1	1	0.22045995104758467	-42.46984669720951	0.0010050251256281408	39.33695110497031	C24H50O7	[M + H3N + H]+	OJCFEGKCRWEVSN	InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3	Laureth-6	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.11036348	18282;101195883;101208026;101208028;101363088	NORMAN:(NS00013819);PubChem:(18282 101195883 101208026 101208028 101363088);MeSH:(18282);PubChem class - safety and toxic;PubMed;KEGG Mine	8657305670	468.38979	877.0805273629826	10918_sirius_11692	11692
-5340	1	1	1	6	0.22044638051612875	-564.9091202104026	0.26030150753768844	23.044558987656558	C21H34N4O4S	[M + H]+	RHJAYOFCFJWVLE	InChI=1S/C21H34N4O4S/c1-15(2)12-17(24-21(27)25-8-10-28-11-9-25)20(26)23-18(19(22)30)14-29-13-16-6-4-3-5-7-16/h3-7,15,17-19,30H,8-14,22H2,1-2H3,(H,23,26)(H,24,27)	N-[(2S)-1-[[(2S)-1-amino-3-phenylmethoxy-1-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide	CC(C)CC(C(=O)NC(COCC1=CC=CC=C1)C(N)S)NC(=O)N2CCOCC2	1.20000005	447209	PubChem:(447209);PubChem class - bio and metabolites	16777218	439.23752	282.60125	1770_sirius_1816	1816
-5341	1	1	2	2	0.22043733902260873	-113.69590213356877	0.9999999999999999	66.82332538176641	C18H19NO4	[M - H2O + H]+	GBYFADQUKTZFEB	InChI=1S/C18H19NO4/c1-22-13-8-10-5-6-19-11-7-9-3-4-12(20)18(23-2)15(9)16(14(10)11)17(13)21/h3-4,8,11,19-21H,5-7H2,1-2H3	null	COC1=C(C2=C3C(CC4=C2C(=C(C=C4)O)OC)NCCC3=C1)O	2.7233057	""	COCONUT:(CNP0286330);KNApSAcK:(28722);Natural Products:(UNPD155566);SuperNatural:(SN00266360)	3178512	296.12865	353.0871057128906	2781_sirius_2863	2863
-5342	1	1	1	1	0.22038612814809047	-216.3509653005768	0.9999999999999999	122.35742562736696	C27H22O6	[M + H]+	TWWZIQPFPUBQKO	InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3	[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl] 3-phenylprop-2-enoate	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C=CC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC	5.30000019	1522945;1522946	COCONUT:(CNP0210318);PubChem:(1522945 1522946);SuperNatural:(SN00050349);ZINC bio:(ZINC01448052)	3153922	443.14966	710.9171875	8708_sirius_9288	9288
-5343	1	1	1	1	0.22036266314797154	-80.50988783765764	0.9999999999999999	56.22054726223857	C24H41NO2	[M + H]+	FMVHVRYFQIXOAF	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)	Adrenoyl-EA	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO	6.4000001	2186;5282273;5311073;11976078;87229451;101466607	HMDB:(13626);SuperNatural:(SN00214226);ZINC bio:(ZINC04654958);additional;MeSH:(5282273);PubMed;COCONUT:(CNP0346998);PubChem:(2186 5282273 5311073 11976078 87229451 101466607);CHEBI:(109536 34478);PubChem class - bio and metabolites;KEGG:(C13829);Training Set	20472174	376.32149	904.1949999999999	11294_sirius_12104	12104
-5344	1	1	1	1	0.22034198596495191	-40.5583731132045	0.9999999999999999	115.05073788310308	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17977	572.0707698440551	5834_sirius_6128	6128
-5345	1	1	1	1	0.22030924816640318	-210.50008588838247	0.9999999999999999	30.187643904385332	C38H54O7	[M + Na]+	VVFBOZZJPYSOOO	InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3	null	CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O	8.80000019	139585175	PubChem:(139585175);COCONUT:(CNP0414268)	2097154	645.37692	965.2106249999999	12265_sirius_13181	13181
-5346	1	1	1	1	0.22026424514276816	-61.30139063888103	0.9999999999999999	58.63023998233976	C19H36O3	[M + H]+	PEBIXVCZWGYSTN	InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22)	10-oxononadecanoic acid	CCCCCCCCCC(=O)CCCCCCCCC(=O)O	6.24566269	5312916	PubChem:(5312916);CHEBI:(138422)	34	313.27439	809.8469119262695	10065_sirius_10782	10782
-5347	1	1	3	3	0.2200780719690207	-84.29701585052787	0.9999999999999999	89.20692859958302	C21H22O7	[M - H4O2 + H]+	ARVNAKBKMLHRDP	InChI=1S/C21H22O7/c1-24-15-5-3-12(8-17(15)25-2)7-14-10-26-21(23)19(14)20(22)13-4-6-16-18(9-13)28-11-27-16/h3-6,8-9,14,19-20,22H,7,10-11H2,1-2H3	null	COC1=C(C=C(C=C1)CC2COC(=O)C2C(C3=CC4=C(C=C3)OCO4)O)OC	3.20000005	102384744	COCONUT:(CNP0358373);KNApSAcK:(34967);Natural Products:(UNPD69382);PubChem:(102384744);SuperNatural:(SN00253372)	3178514	351.1233	583.7579135585803	6132_sirius_6464	6464
-5348	1	2	1	3	0.22006936331105756	-155.75331987794365	0.32814070351758795	5.4194243574169505	C18H19NO3	[M + K]+	WVJYGGQEAMITCH	InChI=1S/C18H19NO3/c1-3-22-17-11-7-15(8-12-17)19-18(20)13-6-14-4-9-16(21-2)10-5-14/h4-13H,3H2,1-2H3,(H,19,20)	N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide	CCOC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)OC	3.81851292	875282;875283	PubChem:(875282 875283);PubChem class - safety and toxic	67108866	336.10019	625.3338085937501	6951_sirius_7350	7350
-5349	1	1	1	1	0.22006622318888489	-181.1310172192959	0.9999999999999999	55.54005912943496	C18H21NO4	[M - H2O + H]+	RVFDXGHFHFPIEW	InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20)	CBMicro_001074	CC1=CC=C(C=C1)OCCNC(=O)C2=CC(=C(C=C2)OC)OC	3.18010831	2222841	COCONUT:(CNP0010232);Training Set;PubChem:(2222841);PubMed	2113602	298.14419	495.65717041015625	4458_sirius_4625	4625
-5350	1	1	1	1	0.21987334789933768	-228.6155577119149	0.9999999999999999	153.20785798114647	C22H25NO4	[M + H]+	ZMYIPQJVDWOHNA	InChI=1S/C22H25NO4/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2,(H,25,26)	2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate	C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)O	3.4000001	196442;5260485	MeSH:(196442);PubChem:(196442 5260485);PubMed	70	368.18617	726.86625	9026_sirius_9641	9641
-5351	1	1	1	1	0.2198419842310017	-270.5987112155982	0.9999999999999999	91.47391784455593	C27H29NO6	[M + H]+	PSLSAUUKCNYDQF	InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCC4=CC(=C(C=C4)OC)OC)C)C	4.4000001	1752594	COCONUT:(CNP0376904);PubChem:(1752594);SuperNatural:(SN00053709);PubMed;ZINC bio:(ZINC02096216)	3153986	464.20712	662.7650000000001	7637_sirius_8096	8096
-5352	1	1	1	1	0.21984004074811872	-135.6486074023947	0.9999999999999999	73.77657604878851	C24H41NO2	[M + H]+	YASWBJXTHOXPGK	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-22-18-20-23(26)21-19-22/h18-21,26H,2-17H2,1H3,(H,25,27)	Suconox 18	CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O	8.22888374	7689	NORMAN:(NS00021463);PubChem class - safety and toxic;PubChem:(7689);PubMed	67371074	376.32153	733.9844921875	9130_sirius_9755	9755
-5353	1	1	1	1	0.2198261791316881	-136.1026035797054	0.9999999999999999	57.902605799401535	C14H16O5	[M + H]+	LNQGTWMAHXXWEK	InChI=1S/C14H16O5/c1-5-6-11-7-12(17-4)14(19-10(3)16)13(8-11)18-9(2)15/h5,7-8H,1,6H2,2-4H3	null	CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)CC=C	2.5	91727361	COCONUT:(CNP0134747);Natural Products:(UNPD219904);PubChem:(91727361)	2129922	265.10726	439.62249999999995	3752_sirius_3872	3872
-5354	1	1	1	1	0.2198053167967124	-207.03617883929596	0.9999999999999999	77.94584523140645	C16H19NO5	[M + Na]+	QBSQNEKMBXTFLB	InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O	1.86034572	""	COCONUT:(CNP0275288);Natural Products:(UNPD146600);SuperNatural:(SN00288244)	3178496	328.11601	447.63175537109373	3882_sirius_4008	4008
-5355	1	1	1	1	0.2197683443278095	-185.37615808764772	0.9999999999999999	101.35164295136504	C19H19NO3	[M + H]+	OPOVUMHLMNPXPL	InChI=1S/C19H19NO3/c21-18-14-7-3-2-6-13(14)8-9-16-17(18)15(12-23-16)19(22)20-10-4-1-5-11-20/h2-3,6-7,12H,1,4-5,8-11H2	1-((9,10-Dihydro-4-oxo-4H-benzo(4,5)cyclohepta(1,2-b)furan-3-yl)carbonyl)piperidine	C1CCN(CC1)C(=O)C2=COC3=C2C(=O)C4=CC=CC=C4CC3	3.0999999	3068507	PubChem:(3068507);PubChem class - safety and toxic	67108866	310.14435	874.6284375	10887_sirius_11659	11659
-5356	1	1	1	1	0.21976555449248236	-233.0006522227919	0.9999999999999999	59.752780376510735	C26H41NO4	[M + H]+	CRACSPJTDQXPSJ	InChI=1S/C26H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-25(29)22-18-20-23(21-19-22)26(30)31/h18-21H,2-17H2,1H3,(H,30,31)(H,27,28,29)	4-(octadecanoylcarbamoyl)benzoic Acid	CCCCCCCCCCCCCCCCCC(=O)NC(=O)C1=CC=C(C=C1)C(=O)O	8.89999962	3024007	PubChem:(3024007);NORMAN:(NS00066736)	262146	432.31134	896.4903515625	11176_sirius_11968	11968
-5357	1	1	3	3	0.21971427056167084	-63.890928726318236	0.9999999999999999	85.30865442357741	C22H22O8	[M - H2O + H]+	KDZZYNRHNQOKQW	InChI=1S/C22H22O8/c1-23-15-3-11(5-17-21(15)29-9-27-17)19-13-7-26-20(14(13)8-25-19)12-4-16(24-2)22-18(6-12)28-10-30-22/h3-6,13-14,19-20H,7-10H2,1-2H3	(+)-Epiexcelsin	COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC6=C(C(=C5)OC)OCO6	2.5999999	489948;14707487;16215159;102090432	COCONUT:(CNP0271243);KNApSAcK:(36305);Natural Products:(UNPD35335 UNPD45456 UNPD110314 UNPD167011);PubChem:(489948 14707487 16215159 102090432);SuperNatural:(SN00347009 SN00400640 SN00364619 SN00379603);MeSH:(489948);PubMed	3178582	397.12893	662.3987353515626	7631_sirius_8089	8089
-5358	1	1	1	1	0.2196121352694862	-40.48035273194278	0.9999999999999999	124.21260258940121	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17969	777.9168994820201	9689_sirius_10366	10366
-5359	1	1	1	1	0.21956720405607486	-391.90449439578634	0.9999999999999999	52.321795988008134	C19H23NO7	[M + H]+	DOGMIXYOIQINAI	InChI=1S/C19H23NO7/c1-11-8-15(22)18(24)19(27-11)13(10-17(23)20-6-7-25-2)12-4-5-14(21)16(9-12)26-3/h4-5,8-9,13,21,24H,6-7,10H2,1-3H3,(H,20,23)	null	CC1=CC(=O)C(=C(O1)C(CC(=O)NCCOC)C2=CC(=C(C=C2)O)OC)O	0.800000012	127252760;129603345;129603346	PubChem:(127252760 129603345 129603346);COCONUT:(CNP0112802)	2097154	378.15541	315.175	2279_sirius_2345	2345
-5360	1	1	2	2	0.2195240003543259	-154.21747037946167	0.9999999999999999	38.361257647187585	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24923	256.30125	1396_sirius_1430	1430
-5361	1	1	1	1	0.21951804480619821	-30.251525447414036	0.9999999999999999	90.00749867157828	C20H39NO	[M + H]+	JZJYYCFYGXPUMF	InChI=1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)	Oleoyl Ethyl Amide	CCCCCCCCC=CCCCCCCCC(=O)NCC	7.4000001	17847637;44270319;53394482;53442596	NORMAN:(NS00016768);MeSH:(53442596);PubChem:(17847637 44270319 53394482 53442596);PubMed;additional	786502	310.31076	984.6959246261305	12545_sirius_13511	13511
-5362	1	1	1	1	0.21947644251666815	-147.27934241870753	0.9999999999999999	33.19431806079533	C17H17NO3	[M + H]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	284.12891	535.8657739257812	5195_sirius_5423	5423
-5363	1	1	1	1	0.21941967018227476	-307.8713133801943	0.9994974874371858	10.761342566248961	C25H37NO4	[M + Na]+	GIIZNNXWQWCKIB	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	Serevent	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	3.9000001	5152;6604001;9812133;10788224;10938665;25144225;25144226;25144227;25144360;25144361;25144362;25144363;25144507;40466949;45040387;44555344;44610889;44610890;44610891;44610892;44610935;44610936;44610937;44610938;44610970;44611007;44611008;44611009;44611010;44611055;44611056;44611057;44611058;44611084;44611085;44611086;44611087;44611125;44611126;44611127;44611128;44611174;44611175;44611176;44611177;44611203;44611204;44611307;44611308;44611449;44611451;44611585;44611587;44611727;44611728;44611854;44611855;44611980;44611981;44611982;44611983;44612052;44612097;44612098;44612168;44612169;44612170;44612171;44612281;44612282;44612283;44612284;44612401;44612402;44612403;44612404;44612519;44612520;44612521;44612522;44612645;44612646;44612647;44612648;44612649;44612768;44612769;44612770;44612771;59142193;59142194;59142195;59142196;59142197;59142201;59142202;59142203;59142204;59142205;59142206;59142207;59142209;59142210;59142211;59142212;59142213;59142214;59142215;59142216;59142217;59142220;59142221;59142222;59142223;59142224;59142226;59142227;59142228;59142229;59142230;59142231;59142232;59142233;59142234;59142236;59142238;59142239;59142240;59142242;59142243;59142244;59142246;59142247;59142249;59142252;59142255;59142256;59142257;59142260;59142261;59142263;59142264;59142265;59142267;59142269;59142270;59142271;59142273;59142274;59142275;59142278;59142280;59142282;59142283;59142284;59142285;59142286;59142287;59142289;59142292;59142293;59142294;59142295;59142296;59142297;59142298;59142300;59142303;59142305;59142309;59142310;59142311;59142312;59142313;59142315;59142316;59142317;59142318;59142319;59142320;59142321;59142323;59142324;59142325;59142326;59142327;59142328;59142329;59142330;59142331;59142332;59142333;59142334;59142335;59142336;59142338;59827440;89104499;89104500;89104501;89104502;89104503;89104504;89104505;89104506;89104507;89104508;89104509;89104510;89104511;89104512;89104513;89104519;89104514;89104515;89104516;89104517;89104518;89104520;89104521;89104522;89104523;89104525;89104526;89104527;89104528;89104529;89104530;89104531;89104532;89104533;89104534;89104535;89104536;89104537;89104538;89104539;89104540;89104541;89104553;89104542;89104543;89104544;89104545;89104546;89104547;89104548;89104549;89104550;89104551;89104552	HMDB:(15073);ZINC bio:(ZINC03785268 ZINC03799072);additional;HSDB:(89365-50-4);MeSH:(5152);PubMed;NORMAN:(NS00010340);COCONUT:(CNP0338076);PubChem:(5152 6604001 9812133 10788224 10938665 25144225 25144226 25144227 25144360 25144361 25144362 25144363 25144507 40466949 45040387 44555344 44610889 44610890 44610891 44610892 44610935 44610936 44610937 44610938 44610970 44611007 44611008 44611009 44611010 44611055 44611056 44611057 44611058 44611084 44611085 44611086 44611087 44611125 44611126 44611127 44611128 44611174 44611175 44611176 44611177 44611203 44611204 44611307 44611308 44611449 44611451 44611585 44611587 44611727 44611728 44611854 44611855 44611980 44611981 44611982 44611983 44612052 44612097 44612098 44612168 44612169 44612170 44612171 44612281 44612282 44612283 44612284 44612401 44612402 44612403 44612404 44612519 44612520 44612521 44612522 44612645 44612646 44612647 44612648 44612649 44612768 44612769 44612770 44612771 59142193 59142194 59142195 59142196 59142197 59142201 59142202 59142203 59142204 59142205 59142206 59142207 59142209 59142210 59142211 59142212 59142213 59142214 59142215 59142216 59142217 59142220 59142221 59142222 59142223 59142224 59142226 59142227 59142228 59142229 59142230 59142231 59142232 59142233 59142234 59142236 59142238 59142239 59142240 59142242 59142243 59142244 59142246 59142247 59142249 59142252 59142255 59142256 59142257 59142260 59142261 59142263 59142264 59142265 59142267 59142269 59142270 59142271 59142273 59142274 59142275 59142278 59142280 59142282 59142283 59142284 59142285 59142286 59142287 59142289 59142292 59142293 59142294 59142295 59142296 59142297 59142298 59142300 59142303 59142305 59142309 59142310 59142311 59142312 59142313 59142315 59142316 59142317 59142318 59142319 59142320 59142321 59142323 59142324 59142325 59142326 59142327 59142328 59142329 59142330 59142331 59142332 59142333 59142334 59142335 59142336 59142338 59827440 89104499 89104500 89104501 89104502 89104503 89104504 89104505 89104506 89104507 89104508 89104509 89104510 89104511 89104512 89104513 89104519 89104514 89104515 89104516 89104517 89104518 89104520 89104521 89104522 89104523 89104525 89104526 89104527 89104528 89104529 89104530 89104531 89104532 89104533 89104534 89104535 89104536 89104537 89104538 89104539 89104540 89104541 89104553 89104542 89104543 89104544 89104545 89104546 89104547 89104548 89104549 89104550 89104551 89104552);CHEBI:(64064 64063 64062);PubChem class - bio and metabolites;KEGG:(C07241);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	438.26199	834.3401562500001	10339_sirius_11077	11077
-5364	1	1	1	1	0.21938561311007068	-169.15206692778548	0.9999999999999999	112.85435172266013	C20H24O3	[M + H]+	KQJCDKMHNQVWDV	InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3	2-Hydroxyethynylestradiol	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=C(C=C34)O)O	3.88723564	66395;10018411;21114720;40561832;46781803;71777553;73743402;125116816;125116817;125116818;124555423;126968935;133689039	HMDB:(61027);PubChem:(66395 10018411 21114720 40561832 46781803 71777553 73743402 125116816 125116817 125116818 124555423 126968935 133689039);PubChem class - bio and metabolites;MeSH:(66395 40561832 46781803 73743402 126968935);PubMed;KEGG Mine	8606711886	313.18012	856.7112500000001	10639_sirius_11399	11399
-5365	1	1	1	1	0.21931773979180133	-115.275309535523	0.9999999999999999	55.71343784128656	C17H14O2	[M + H]+	QOUNADNCAOICIY	InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3	ACMC-20lfba	CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3C	4.47008562	688823	COCONUT:(CNP0065300);PubChem:(688823);SuperNatural:(SN00000722);ZINC bio:(ZINC00057870);additional	3678210	251.10689	319.160625	2332_sirius_2400	2400
-5366	1	1	2	2	0.2192612388033739	-80.22554416290276	0.9999999999999999	173.24493253254192	C13H18O6	[M - H2O + H]+	ZMPMKKJITSCZNU	InChI=1S/C13H18O6/c1-7-4-2-3-5-8(7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3	o-Tolyl-beta-D-glucoside	CC1=CC=CC=C1OC2C(C(C(C(O2)CO)O)O)O	0.123083115	111280;4835934;7093643;7093644;7093645;7093646;58666264;91083389;91520626;91454250;101658204	PubChem class - safety and toxic;PubChem:(111280 4835934 7093643 7093644 7093645 7093646 58666264 91083389 91520626 91454250 101658204);PubMed;KEGG Mine	8657043522	253.10724	288.36249999999995	1863_sirius_1912	1912
-5367	1	1	1	1	0.21922424259965734	-303.129073060973	0.9999999999999999	26.056933845810825	C34H38N2O6	[M + Na]+	MWYIPUPDBMGRSR	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2	(E)-3-[(1S,2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one	C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC6=CC7=C(C=C6)OCO7	4.9000001	11757741;15508396;66575631;122385044;131751971;131752845	COCONUT:(CNP0178463);HMDB:(36360 40522);Natural Products:(UNPD34235 UNPD53934 UNPD169624);PubChem:(11757741 15508396 66575631 122385044 131751971 131752845);SuperNatural:(SN00283611 SN00273228 SN00310703);CHEBI:(66757);PubChem class - bio and metabolites;MeSH:(11757741 131752845);PubMed	19955822	593.26322	684.78625	8196_sirius_8731	8731
-5368	1	1	1	1	0.21922379608963236	-330.77272049079977	0.9999999999999999	64.1037485675352	C26H32N2O5	[M + H]+	AYDIMHHOFJKSEM	InChI=1S/C26H32N2O5/c1-14-17(6-7-21(29)28-10-8-16(9-11-28)24(27)30)25(31)33-23-15(2)22-19(12-18(14)23)20(13-32-22)26(3,4)5/h12-13,16H,6-11H2,1-5H3,(H2,27,30)	1-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-4-carboxamide	CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C(C)(C)C)C)CCC(=O)N4CCC(CC4)C(=O)N	3.29999995	1772327	COCONUT:(CNP0142616);PubChem:(1772327);SuperNatural:(SN00057812);ZINC bio:(ZINC02117737)	3153922	453.23908	600.31625	6398_sirius_6745	6745
-5369	1	1	1	1	0.21922044150660458	-345.00863413823447	0.9668341708542716	70.93048511628689	C25H37NO8	[M + H]+	WTGSJCREXITWMD	InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3	Dimethyl ((1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)methyl)(2-methylpropyl)malonate	CCOC(=O)CC1C2=CC(=C(C=C2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC)OC)OC	3.4000001	44151280	PubChem:(44151280);NORMAN:(NS00062611)	262146	480.26024	547.5169580078125	5420_sirius_5669	5669
-5370	1	1	1	1	0.21916635485873018	-218.78389881796136	0.9999999999999999	57.45128967193686	C19H28N2O6	[M + H]+	DYSBKEOCHROEGX	InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)	AmbotzZAA1184	CC(C)(C)OC(=O)NCCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1	2.79999995	98765;294900;7269336;7269419;7269420	NORMAN:(NS00027505);PubChem:(98765 294900 7269336 7269419 7269420);PubMed	262210	381.20272	392.03375	3241_sirius_3339	3339
-5371	1	1	1	1	0.21916518423713535	-428.00744376877265	0.9999999999999999	153.44081887983936	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26986	731.9649999999999	9109_sirius_9732	9732
-5372	1	1	1	1	0.2191604285735357	-268.7798573717292	0.9999999999999999	42.0292134496041	C40H56O8	[M + Na]+	ZLJNDEAZTHKUBC	InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1(C)O)C)C(=O)O	7.19999981	102600416;132516270;131751195	COCONUT:(CNP0165366);HMDB:(31837);Natural Products:(UNPD179360);PubChem:(102600416 132516270 131751195);SuperNatural:(SN00309705);PubChem class - bio and metabolites	19955722	687.38717	1005.5028125	12808_sirius_13816	13816
-5373	1	1	2	2	0.2191088595722533	-141.53290402017663	0.9999999999999999	215.1633602090731	C27H36O3	[M + H]+	VJDIRPCMDCBBTO	InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3	null	CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=O)C)C	6.5999999	87443545	PubChem:(87443545);COCONUT:(CNP0344117)	2097154	409.27419	814.8022061876475	10115_sirius_10835	10835
-5374	1	1	1	1	0.21909041384458935	-118.49237765703859	0.9999999999999999	40.07852819640393	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.2155	347.974375	2719_sirius_2799	2799
-5375	1	1	1	1	0.21907408951289242	-121.94672028905258	0.9999999999999999	79.71693513453246	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.0706	607.5051432342202	6574_sirius_6942	6942
-5376	1	1	1	2	0.21904394114307604	-331.7359185691427	0.8246231155778896	24.902445052827467	C41H46N2O8	[M + Na]+	ODWNDEKOMWWXMH	InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3	O,O-Bisacetyldaurisoline	CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC	6.5999999	195700;71317570	MeSH:(195700);PubChem:(195700 71317570);PubMed	70	717.31541	685.3525	8203_sirius_8738	8738
-5377	1	1	1	1	0.21899516980275416	-29.217826914342634	0.9999999999999999	124.59053676738893	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19538	775.6960812243883	9693_sirius_10370	10370
-5378	1	2	1	2	0.21897444785858577	-92.18497909388786	0.9643216080402011	45.94970716550377	C16H20O9	[M + Na]+	IEMIRSXOYFWPFD	InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)	(Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid	COC1=C(C=CC(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.404225945	9820054;11588491;13916048;13916049;24992652;51522668;67157226;73021256;91134292;101354883	COCONUT:(CNP0327207);KNApSAcK:(11171);Natural Products:(UNPD230585 UNPD134989 UNPD229057 UNPD65097 UNPD111918 UNPD210074);PubChem:(9820054 11588491 13916048 13916049 24992652 51522668 67157226 73021256 91134292 101354883);SuperNatural:(SN00306188 SN00294884 SN00313144);CHEBI:(141767 139435 139402);ZINC bio:(ZINC13507279);PubMed;KEGG Mine	8593121394	379.10057	309.97062500000004	2204_sirius_2262	2262
-5379	1	1	1	1	0.21895514552474826	-406.4419857468033	0.9999999999999999	38.65381079266955	C44H50N2O8	[M + H]+	XFGSWXHDUQWLTD	InChI=1S/C44H50N2O8/c1-26(2)5-4-18-54-42-25-31(24-40(51)44(42)52)29-8-11-34-33-12-10-32(47)22-30(33)9-13-36(34)46-43-21-28(16-17-45-43)19-35(39(50)23-29)37(48)14-6-27-7-15-38(49)41(20-27)53-3/h7,9-10,12-13,15-17,20-22,24-26,29,35,37,47-49,51-52H,4-6,8,11,14,18-19,23H2,1-3H3,(H,45,46)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)C2CCC3=C(C=CC4=C3C=CC(=C4)O)NC5=NC=CC(=C5)CC(C(=O)C2)C(CCC6=CC(=C(C=C6)O)OC)O	9.08220673	""	COCONUT:(CNP0089643 CNP0187072);SuperNatural:(SN00175912)	3145728	735.36476	898.99125	11206_sirius_11999	11999
-5380	1	2	1	1	0.21895119837619453	-31.953424383562044	0.9999999999999999	127.13762004751017	C11H20O10	[M + H3N + H]+	QYNRIDLOTGRNML	InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2	Vicianose	C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O	-4.69999981	439537;441427;441487;443248;4474425;12305733;56625777;67350816;68980803;101122762;101601472;101432361;101450393;129630293;129830189	HMDB:(29897);SuperNatural:(SN00349566 SN00287268);MeSH:(4474425 12305733 56625777);Plantcyc:(VICIANOSE 6-O-BETA-D-XYLOPYRANOSYL CPD0-1202);PubMed;COCONUT:(CNP0200657);KNApSAcK:(1155);Natural Products:(UNPD171374 UNPD143819);PubChem:(439537 441427 441487 443248 4474425 12305733 56625777 67350816 68980803 101122762 101601472 101432361 101450393 129630293 129830189);CHEBI:(16177 16405);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C08245 C11535 C01625);Biocyc:(VICIANOSE 6-O-BETA-D-XYLOPYRANOSYL CPD0-1202)	17199958398	330.14011	64.36500000000001	246_sirius_254	254
-5381	1	1	1	1	0.21884549907786513	-215.60250525521454	0.9999999999999999	14.845205721484419	C15H17NO4	[M + Na]+	OCBLUPJLUUEJLO	InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3	diethyl [cyano(phenyl)methyl]propanedioate	CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC	2.29999995	658508;1811953;1811954	PubChem class - safety and toxic;PubChem:(658508 1811953 1811954);PubMed	67108930	298.10567	496.822021484375	4515_sirius_4689	4689
-5382	1	1	1	1	0.21874379169347466	-38.02810052213066	0.9999999999999999	53.34651514409353	C15H18O8	[M + Na]+	GVRIYIMNJGULCZ	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)	Melilotoside	C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.391159326	101800;5117619;5280759;5316113;6275271;15560466;22524167;25202776;25796113;40473153;56612793;59950525;90790769;91501158	HMDB:(33581 60077);SuperNatural:(SN00006891 SN00389835 SN00321026 SN00020472);ZINC bio:(ZINC04096644 ZINC13540313);additional;Plantcyc:(CPD-459 CPD-7417);PubMed;COCONUT:(CNP0042952 CNP0356741);Natural Products:(UNPD147115 UNPD230548 UNPD139208);PubChem:(101800 5117619 5280759 5316113 6275271 15560466 22524167 25202776 25796113 40473153 56612793 59950525 90790769 91501158);CHEBI:(62251 62223 58181 17531);PubChem class - bio and metabolites;KEGG:(C05839 C05158);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-7417 CPD-459)	87746922	349.08997	229.59897827148438	1113_sirius_1143	1143
-5383	1	1	1	1	0.21871691366280818	-44.41973280234545	0.9999999999999999	38.50362660551796	C19H23NO4	[M + H]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	330.17044	188.72	754_sirius_774	774
-5384	1	1	1	1	0.21866175274910554	-155.53587011086944	0.9999999999999999	74.80938439979624	C15H15NO3	[M + H]+	BDSUMUIBCNKLIQ	InChI=1S/C15H15NO3/c1-18-12-8-9-14(19-2)13(10-12)16-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)	Oprea1_128625	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=CC=C2	2.89207244	67267	NORMAN:(NS00024388);PubChem:(67267);PubMed	262210	258.1127	619.9877707624436	6812_sirius_7202	7202
-5385	1	1	1	1	0.21865684227324064	-21.467954448324832	0.9999999999999999	84.0361410994765	C27H30O17	[M + H]+	RDUAJIJVNHKTQC	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2	Baimaside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.20000005	5282166;14185727;14185728;42613954;44259096;44259142;44259144;131858129;138911130	HMDB:(37537);SuperNatural:(SN00279946 SN00161282 SN00400303 SN00143298 SN00360585 SN00400318);MeSH:(5282166 14185727);Plantcyc:(CPD-14849 CPD-15106);PubMed;COCONUT:(CNP0235373 CNP0332222);KNApSAcK:(5397);Natural Products:(UNPD183040 UNPD216713 UNPD10848 UNPD41971 UNPD165793 UNPD29213 UNPD137576 UNPD130979);PubChem:(5282166 14185727 14185728 42613954 44259096 44259142 44259144 131858129 138911130);CHEBI:(32082 144438);PubChem class - bio and metabolites;KEGG:(C12667);Biocyc:(CPD-13434 CPD-14849 CPD-15106)	20089214	627.15667	268.54160194396974	1565_sirius_1605	1605
-5386	1	1	1	1	0.2186490633000217	-151.95069060956467	0.9999999999999999	108.9759483181573	C28H46O3	[M + H]+	MBUIFNPNESWHQQ	InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3	null	CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	6.0	9802785;25231493;25231494;25233769	PubChem:(9802785 25231493 25231494 25233769);PubMed;PubChem class - bio and metabolites	16777282	431.35242	1011.6100282201853	12877_sirius_13890	13890
-5387	1	1	1	1	0.2186277814840253	-205.25929983635	0.9999999999999999	116.68831422985558	C23H26O6	[M + H]+	JWXYMBDCGNXXRO	InChI=1S/C23H26O6/c1-3-22(24)28-17-7-5-4-6-16-27-20-10-8-18(9-11-20)23(25)29-21-14-12-19(26-2)13-15-21/h3,8-15H,1,4-7,16-17H2,2H3	(4-methoxyphenyl) 4-(6-prop-2-enoyloxyhexoxy)benzoate	COC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCCOC(=O)C=C	5.19999981	14150346	PubChem:(14150346);PubChem class - safety and toxic	67108866	399.18081	633.315	7116_sirius_7529	7529
-5388	1	1	1	1	0.21862291875988132	-138.23616030524124	0.9999999999999999	58.73539073684188	C11H20N2O2	[M + Na]+	MAIBOCCIGOJKCG	InChI=1S/C11H20N2O2/c1-11(2,3)10(15)13-7-5-6-8(13)9(14)12-4/h8H,5-7H2,1-4H3,(H,12,14)	ACMC-20lepk	CC(C)(C)C(=O)N1CCCC1C(=O)NC	1.17058027	193913;21126176;92204627	MeSH:(193913);PubChem:(193913 21126176 92204627);PubMed	70	235.14208	499.23125000000005	4547_sirius_4726	4726
-5389	1	1	1	1	0.21859653023606304	-64.10753918962732	0.9999999999999999	58.036625110871796	C18H39NO	[M + H]+	SIFHZKKXWMJWOB	InChI=1S/C18H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20/h19-20H,2-18H2,1H3	N-hexadecyl-ethanolamine	CCCCCCCCCCCCCCCCNCCO	6.9000001	110093;3421318	PubChem class - safety and toxic;PubChem:(110093 3421318);PubMed	67108930	286.31104	776.7319002218559	9706_sirius_10386	10386
-5390	1	1	1	1	0.21851417119306235	-321.4989082457452	0.9999999999999999	96.36938681006725	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31682	987.216875	12589_sirius_13563	13563
-5391	1	1	1	1	0.21850977903197993	-244.89236471968812	0.9999999999999999	56.365106264746444	C21H27NO9	[M + H]+	QHNUAZWNAPSBQV	InChI=1S/C21H27NO9/c1-11-6-8-16(9-7-11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23)	Oprea1_136311	CC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.29999995	3387085;6618219;11059198;16494462;23739689;42580386;42580388;42580389;51466549;51466551;51466552;51466553;98705325;98374919;100886255;124771492	COCONUT:(CNP0373014);PubChem:(3387085 6618219 11059198 16494462 23739689 42580386 42580388 42580389 51466549 51466551 51466552 51466553 98705325 98374919 100886255 124771492);SuperNatural:(SN00081250);ZINC bio:(ZINC08834019)	3153922	438.17673	349.4675	2749_sirius_2829	2829
-5392	1	2	1	4	0.21850740725492862	-150.80685214489327	0.9110552763819095	16.822397805170553	C24H30O7	[M + K]+	SITDJJDXDVFCAP	InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	9932416;38347535;38347541;38347547;38347552	COCONUT:(CNP0290230);Natural Products:(UNPD204483 UNPD92787);PubChem:(9932416 38347535 38347541 38347547 38347552);SuperNatural:(SN00028538 SN00028536 SN00028537 SN00028535);ZINC bio:(ZINC31156142 ZINC31156147 ZINC31156152 ZINC31156156);additional;Training Set;PubMed	3727426	469.16283	699.8045312500001	8441_sirius_9000	9000
-5393	1	1	1	1	0.21849752663342212	-144.99239092021318	0.9999999999999999	188.38524436860334	C14H18O4	[M + H]+	RUHPVABIDKCXIA	InChI=1S/C14H18O4/c1-10(2)5-6-18-14-12(16-3)7-11(9-15)8-13(14)17-4/h5,7-9H,6H2,1-4H3	Benzaldehyde, 3,5-dimethoxy-4-[(3-methyl-2-butenyl)oxy]-	CC(=CCOC1=C(C=C(C=C1OC)C=O)OC)C	2.79999995	24094153	COCONUT:(CNP0201830);Natural Products:(UNPD136374);PubChem:(24094153);SuperNatural:(SN00029845);ZINC bio:(ZINC31166082)	3186690	251.12783	674.501435546875	7990_sirius_8494	8494
-5394	1	1	1	3	0.2184118827661672	-256.9047048505542	0.7165829145728644	52.31270423319482	C27H37N5O5	[M + H]+	FNAJZGJPYUNJBY	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)OC1CN(C)C(=O)NC3=CC=CC=C3)C(C)CO	2.4000001	44202778;44494679;44494727;44494846;44496653;44499306;44499734	PubChem:(44202778 44494679 44494727 44494846 44496653 44499306 44499734);PubMed;CHEBI:(113771 108714 113818 108786)	98	512.28649	496.3685546875	4505_sirius_4675	4675
-5395	1	5	1	9	0.21839572877191024	-345.2045098347782	0.023115577889447236	33.485266392331305	C30H43N7O5	[M + K]+	ZEIYPKQQLSUPOT	InChI=1S/C30H43N7O5/c1-19(2)16-24(36-26(38)22(31)17-20-10-5-3-6-11-20)28(40)35-23(14-9-15-34-30(32)33)27(39)37-25(29(41)42)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)(H4,32,33,34)	ACMC-20mpve	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N	1.93955255	129588;9894571	MeSH:(129588);PubChem:(129588 9894571);PubMed	70	620.29744	570.0787499999999	5804_sirius_6097	6097
-5396	1	1	1	1	0.2182755978136098	-464.6525678196434	0.9999999999999999	36.52039980482219	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.25004	573.355	5862_sirius_6159	6159
-5397	1	1	1	1	0.21826646489354634	-36.08018178586521	0.9999999999999999	75.83510965698079	C20H39NO	[M + H]+	BEYAPDNDPYAWHT	InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h16-17,19H,4-15,18H2,1-3H3,(H,21,22)	null	CCCCCCCCCCCCCC=CC(=O)NCC(C)C	8.10000038	53253849;75993194	COCONUT:(CNP0120027);Natural Products:(UNPD178788);PubChem:(53253849 75993194);SuperNatural:(SN00325427);PubMed	3178562	310.31105	954.9349609375	12108_sirius_13008	13008
-5398	1	1	1	6	0.2182524478473597	-458.85814669620294	0.9819095477386937	60.83837768202264	C17H27N3O15P2	[M - H2O + H]+	QULUVRDLMBXPHO	InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)	Dtdp-4,6-Dideoxy-4-Formamido-Glucose	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O	-4.80000019	72206653;102525302;129626787	PubChem:(72206653 102525302 129626787);CHEBI:(138034 138660);Biocyc:(CPD-21402);PubChem class - bio and metabolites	16779298	558.08835	61.94628090518401	165_sirius_173	173
-5399	1	1	2	2	0.21821312555467148	-45.4662876080173	0.9999999999999999	209.08689074018884	C15H18O3	[M + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	247.13293	513.0591674804687	4738_sirius_4931	4931
-5400	1	1	1	1	0.2181977949268727	-242.24815862837303	0.11306532663316585	38.322950834041215	C24H20N2O4	[M + H]+	IJWRYIURYASRRB	InChI=1S/C24H20N2O4/c1-14-3-7-18-21(11-14)30-24(26-18)17-5-4-15(2)19(12-17)25-23(27)16-6-8-20-22(13-16)29-10-9-28-20/h3-8,11-13H,9-10H2,1-2H3,(H,25,27)	Oprea1_097142	CC1=CC2=C(C=C1)N=C(O2)C3=CC(=C(C=C3)C)NC(=O)C4=CC5=C(C=C4)OCCO5	4.69999981	1202999	COCONUT:(CNP0056418);Training Set;PubChem:(1202999)	2113538	401.15017	504.03437499999995	4601_sirius_4783	4783
-5401	1	2	1	2	0.21818123409959694	-256.56298340383563	0.9502512562814069	14.227702292969074	C28H31NO6	[M + Na]+	AHTQDECRPMPTOZ	InChI=1S/C28H31NO6/c1-19(30)29(17-20-9-11-25(32-3)27(15-20)33-4)14-13-22(23-7-5-6-8-24(23)31-2)21-10-12-26-28(16-21)35-18-34-26/h5-12,15-16,22H,13-14,17-18H2,1-4H3	N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-(3,4-dimethoxybenzyl)acetamide	CC(=O)N(CCC(C1=CC2=C(C=C1)OCO2)C3=CC=CC=C3OC)CC4=CC(=C(C=C4)OC)OC	4.69999981	1853672;1853673;3137717	PubChem:(1853672 1853673 3137717);COCONUT:(CNP0342818)	2097154	500.20485	764.9706249999999	9548_sirius_10211	10211
-5402	1	3	1	1	0.21809868848918249	-23.334083878330894	0.9844221105527639	52.507109933228136	C26H36O11	[M + H3N + H]+	DRLPXFRWJUZTMG	InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3	2-[4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(C(O3)CO)O)O)O)O	0.899999976	14704357;90658054;101138945;101637230	COCONUT:(CNP0290576);HMDB:(37083);Natural Products:(UNPD57953 UNPD71932 UNPD142447 UNPD165473 UNPD19534);PubChem:(14704357 90658054 101138945 101637230);SuperNatural:(SN00313148 SN00037032 SN00037031 SN00373788 SN00032766 SN00294110 SN00032767 SN00400913 SN00037029 SN00037030 SN00032768 SN00293330 SN00032765);CHEBI:(139406);ZINC bio:(ZINC14694395 ZINC14694397 ZINC14694399 ZINC14694401 ZINC35455227 ZINC35455231 ZINC35455235 ZINC35455239);PubChem class - bio and metabolites;Plantcyc:(CPD-16683);PubMed;Biocyc:(CPD-16683)	20097130	542.26042	323.6175	2387_sirius_2457	2457
-5403	1	1	1	1	0.21807276063757758	-21.845419219814463	0.9999999999999999	76.3348165872839	C27H30O16	[M + H]+	QQBFHNKJGBCSLG	InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2	Flavocannabiside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.70000005	14427450;21721996;44257930;44257952;92131312;99647917;97301495;101879259;102594479;122173221;125181754;125181755;125181756;125181757;138107468;138392127	COCONUT:(CNP0267432);KNApSAcK:(6200);Natural Products:(UNPD210748 UNPD99422 UNPD173407);PubChem:(14427450 21721996 44257930 44257952 92131312 99647917 97301495 101879259 102594479 122173221 125181754 125181755 125181756 125181757 138107468 138392127);SuperNatural:(SN00329730);KEGG Mine	8593113106	611.16117	260.5545693969727	1446_sirius_1484	1484
-5404	1	1	1	1	0.21804818728434938	-250.734392772914	0.0	43.27282901146374	C13H20N2O3	[M + Na]+	GGUGOVVMUZSYEC	InChI=1S/C13H20N2O3/c1-8(2)15-10-5-14(13(17)9-3-4-9)6-11(10)18-7-12(15)16/h8-11H,3-7H2,1-2H3	null	CC(C)N1C2CN(CC2OCC1=O)C(=O)C3CC3	0.0	56775291	PubChem:(56775291);COCONUT:(CNP0004077)	2097154	275.13694	546.49078125	5398_sirius_5641	5641
-5405	1	1	1	1	0.21804270957961505	-166.14084356059402	0.9999999999999999	22.20314533148035	C16H19NO3	[M + Na]+	XZTCTKKANUDQCW	InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2	null	C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	2.70000005	12073743	COCONUT:(CNP0366352);HMDB:(38834);Natural Products:(UNPD112282);PubChem:(12073743);SuperNatural:(SN00143373);PubChem class - bio and metabolites	19955722	296.12652	580.3145680767298	6044_sirius_6370	6370
-5406	1	1	1	1	0.21797180450137488	-250.88689253330682	0.9999999999999999	61.834550116212895	C20H28N2O3	[M + H]+	XBLYBWMFYHUOIG	InChI=1S/C20H28N2O3/c1-2-16-15-22(20(24)17-6-4-3-5-7-17)9-8-18(16)14-19(23)21-10-12-25-13-11-21/h3-7,16,18H,2,8-15H2,1H3	2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-1-morpholin-4-ylethanone	CCC1CN(CCC1CC(=O)N2CCOCC2)C(=O)C3=CC=CC=C3	2.0	11942745	COCONUT:(CNP0026289);PubChem:(11942745);SuperNatural:(SN00015641);ZINC bio:(ZINC08299597)	3153922	345.21763	611.4873341401319	6653_sirius_7024	7024
-5407	1	1	1	1	0.2179504749501507	-142.28801749975997	0.9999999999999999	13.552338791505996	C16H23NO	[M + Na]+	CALHSQUIBYAYLG	InChI=1S/C16H23NO/c1-2-8-15(9-3-1)18-13-14-7-6-12-17-11-5-4-10-16(14)17/h1-3,8-9,14,16H,4-7,10-13H2	null	C1CCN2CCCC(C2C1)COC3=CC=CC=C3	3.5999999	45490437	COCONUT:(CNP0359801 CNP0364428);PubChem:(45490437);SuperNatural:(SN00100651);ZINC bio:(ZINC36367789)	3153922	268.16748	712.7988798829169	8759_sirius_9344	9344
-5408	1	1	3	3	0.21793043458030867	-130.33624985450786	0.9974874371859296	47.070295009173165	C16H12N2O4	[M - H2O + H]+	BKKXRPZAWAUFKA	InChI=1S/C16H12N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8H,1-2H3	null	COC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC	2.29999995	10756325	COCONUT:(CNP0227669);Natural Products:(UNPD71166);PubChem:(10756325);SuperNatural:(SN00363167)	3178498	279.07715	441.33765625	3763_sirius_3883	3883
-5409	1	1	1	1	0.21785531995232416	-428.9004767966501	0.0	41.16728697362703	C27H37NO6	[M + H]+	FVODKJODGUIXTO	InChI=1S/C27H37NO6/c1-17(2)8-5-9-18(3)10-6-12-27(4)23(30)15-20-22(29)14-19-21(25(20)34-27)16-28(26(19)33)13-7-11-24(31)32/h8,10,14,23,29-30H,5-7,9,11-13,15-16H2,1-4H3,(H,31,32)	null	CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)CCCC(=O)O)O)O)C)C)C	4.30000019	49818672;139586230	PubChem:(49818672 139586230);COCONUT:(CNP0132049)	2097154	472.27008	664.325	7676_sirius_8139	8139
-5410	1	4	1	4	0.21781959348664498	-9.313894733435694	0.022110552763819097	35.46086357839611	C44H78NO8P	[M + H]+	QFDYIDGUKXRPKH	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/p+1	Phosphatidylcholine(18:3n3/18:2n6)	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC[N+](C)(C)C	11.8000002	52922845;52922846;134760570;134760571	COCONUT:(CNP0411553);HMDB:(8204);PubChem:(52922845 52922846 134760570 134760571);CHEBI:(89439);PubChem class - bio and metabolites;YMDB:(2005);Plantcyc:(CPD-8090);Biocyc:(CPD-8090)	19073066	780.55416	945.5014380313662	11933_sirius_12810	12810
-5411	1	1	1	1	0.21778942394907946	-22.240391563609144	0.9959798994974874	45.593658501120025	C18H16O7	[M + H]+	TWMBFWDMMIGYEO	InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3	5,3'',4''-trimethoxy flavone	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)OC	3.0999999	5383438	COCONUT:(CNP0298914);KNApSAcK:(4648);Natural Products:(UNPD14268);PubChem:(5383438);SuperNatural:(SN00228759);PubMed	3178578	345.09705	615.92873046875	6728_sirius_7107	7107
-5412	1	1	1	1	0.2177800212480481	-112.8701828513062	0.9999999999999999	61.27825796597017	C14H10O3	[M + H]+	INCPELDRPZIEKK	InChI=1S/C14H10O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H	Tolan-3	C1=CC(=CC=C1C#CC2=CC(=CC(=C2)O)O)O	2.9000001	512757	MeSH:(512757);PubChem:(512757);PubMed	70	227.07062	625.2762929538685	6953_sirius_7352	7352
-5413	1	1	1	1	0.2177500156874698	-240.6622944136312	0.9999999999999999	51.877851248941944	C21H27NO9	[M + H]+	QHNUAZWNAPSBQV	InChI=1S/C21H27NO9/c1-11-6-8-16(9-7-11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23)	Oprea1_136311	CC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.29999995	3387085;6618219;11059198;16494462;23739689;42580386;42580388;42580389;51466549;51466551;51466552;51466553;98705325;98374919;100886255;124771492	COCONUT:(CNP0373014);PubChem:(3387085 6618219 11059198 16494462 23739689 42580386 42580388 42580389 51466549 51466551 51466552 51466553 98705325 98374919 100886255 124771492);SuperNatural:(SN00081250);ZINC bio:(ZINC08834019)	3153922	438.1766	355.151875	2813_sirius_2896	2896
-5414	1	1	2	2	0.2176336520527876	-180.94332598168396	0.9999999999999999	56.46051868015643	C11H20N2O3	[M + H3N + H]+	YKUSCXGLCUEWME	InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1	2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate	CC(=C)C(=O)NCCC[N+](C)(C)CC(=O)O	0.5	3019214;11368171	PubChem:(3019214 11368171);NORMAN:(NS00058294)	262146	246.1815	55.735312500000006	74_sirius_76	76
-5415	1	1	1	1	0.21756505629095052	-706.1922593893684	0.9994974874371858	68.60375042898421	C43H52N2O7	[M + H]+	MHFFPFLMIZYTNJ	InChI=1S/C43H52N2O7/c1-7-49-20-8-9-21-50-36-15-12-29-23-35-41-31(17-19-45(35)3)26-40(47-5)42(48-6)43(41)52-39-27-33-30(25-37(39)46-4)16-18-44(2)34(33)22-28-10-13-32(14-11-28)51-38(36)24-29/h10-15,24-27,34-35H,7-9,16-23H2,1-6H3	O-(4-Ethoxybutyl)berbamine	CCOCCCCOC1=C2C=C(CC3C4=C(C(=C(C=C4CCN3C)OC)OC)OC5=C(C=C6CCN(C(C6=C5)CC7=CC=C(O2)C=C7)C)OC)C=C1	7.30000019	188375;10032725	MeSH:(188375);PubChem:(188375 10032725);PubMed	70	709.38526	749.4468750000001	9365_sirius_10013	10013
-5416	1	1	1	1	0.21756124650832365	-693.2951269686043	0.6341708542713568	12.744718992763511	C44H54N2O7	[M + Na]+	TXQLWKIHCOETQL	InChI=1S/C44H54N2O7/c1-28-10-5-6-23-52-27-33-25-31(24-29(2)12-7-11-28)16-19-43(33)20-21-44(40(43)49)36(15-9-22-47)34(17-18-42(44,4)51)30(3)37(48)26-32-13-8-14-35-38(32)53-41(50)46-39(35)45/h8,11,13-14,16,19,24-25,36,39-40,47,49,51H,2,7,9-10,12,15,17-18,20-23,26-27,45H2,1,3-4H3,(H,46,50)	null	CC1=CCCC(=C)C=C2C=CC3(CCC4(C3O)C(C(=C(C)C(=O)CC5=C6C(=CC=C5)C(NC(=O)O6)N)CCC4(C)O)CCCO)C(=C2)COCC#CC1	6.14190769	""	COCONUT:(CNP0098441)	2097152	745.38321	723.575	8976_sirius_9587	9587
-5417	1	1	1	1	0.2174020899643042	-179.89163388714	0.9999999999999999	73.20481013483409	C15H21NO2	[M + H]+	CCXXDLSIESOOMN	InChI=1S/C15H21NO2/c1-18-14-7-5-13(6-8-14)15(17)9-12-16-10-3-2-4-11-16/h5-8H,2-4,9-12H2,1H3	Oprea1_175077	COC1=CC=C(C=C1)C(=O)CCN2CCCCC2	2.4000001	70564;3893996	COCONUT:(CNP0086151);PubChem:(70564 3893996);SuperNatural:(SN00117326);ZINC bio:(ZINC00128630)	3153922	248.16466	564.5589746093749	5726_sirius_6010	6010
-5418	1	1	1	1	0.21738112965548492	-294.98485088486814	0.9999999999999999	57.497442785629545	C34H52N2O4	[M + H]+	GKRBLFCTFPAHMH	InChI=1S/C34H52N2O4/c37-33(35(27-15-5-1-6-16-27)28-17-7-2-8-18-28)25-39-31-23-13-14-24-32(31)40-26-34(38)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30H,1-12,15-22,25-26H2	Sodium ionophore III	C1CCC(CC1)N(C2CCCCC2)C(=O)COC3=CC=CC=C3OCC(=O)N(C4CCCCC4)C5CCCCC5	8.19999981	613672	PubChem class - safety and toxic;PubChem:(613672);PubMed	67108930	553.40065	712.7625690460205	8724_sirius_9306	9306
-5419	1	1	1	1	0.21737862307132474	-208.79724286229634	0.9999999999999999	25.426683752370444	C15H15NO6	[M + Na]+	CDSJWJFVBNSPEQ	InChI=1S/C15H15NO6/c17-10-3-4-11-9(7-15(21)22-12(11)8-10)6-13(18)16-5-1-2-14(19)20/h3-4,7-8,17H,1-2,5-6H2,(H,16,18)(H,19,20)	4-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]butanoate	C1=CC2=C(C=C1O)OC(=O)C=C2CC(=O)NCCCC(=O)O	0.991813421	5577762;6216567	COCONUT:(CNP0021913 CNP0248471);PubChem:(5577762 6216567);SuperNatural:(SN00059738);ZINC bio:(ZINC02127954)	3153922	328.07985	441.72043327331545	3789_sirius_3911	3911
-5420	1	2	1	2	0.2173690421380866	-345.67804159208407	0.7763819095477387	54.657061827874934	C31H36N2O10	[M + Na]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	619.22712	511.5475	4693_sirius_4884	4884
-5421	1	1	1	1	0.21725888800186394	-142.1150063725504	0.9999999999999999	134.1372619827758	C13H14O3	[M + H]+	PQLVLMKIYAPVBL	InChI=1S/C13H14O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7,11,14H,1-3,8H2	2-(1,3-Benzodioxol-5-ylmethylene)cyclopentanol	C1CC(C(=CC2=CC3=C(C=C2)OCO3)C1)O	1.89999998	6447014;20840674	PubChem:(6447014 20840674);PubChem class - safety and toxic	67108866	219.10184	438.78718749999996	3730_sirius_3850	3850
-5422	1	1	1	2	0.21721314886872847	-315.52313647116506	0.36783919597989956	77.00716216150428	C19H27N3O6	[M + Na]+	BAXFVIRLCDUAGA	InChI=1S/C19H27N3O6/c1-11(2)6-7-20-16(23)10-13-18(24)22(19(25)21-13)12-8-14(26-3)17(28-5)15(9-12)27-4/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,23)(H,21,25)	null	CC(C)CCNC(=O)CC1C(=O)N(C(=O)N1)C2=CC(=C(C(=C2)OC)OC)OC	1.60000002	99999464;110210294;124906513	PubChem:(99999464 110210294 124906513);COCONUT:(CNP0395432)	2097154	416.17957	710.42625	8701_sirius_9279	9279
-5423	1	1	1	1	0.21714664580901938	-322.10784341653357	0.9999999999999999	39.96459107905062	C17H21NO6	[M + H]+	NUOTWDLJOMYOBN	InChI=1S/C17H21NO6/c1-10-12(9-15(20)18-5-4-6-19)17(21)24-14-8-11(22-2)7-13(23-3)16(10)14/h7-8,19H,4-6,9H2,1-3H3,(H,18,20)	2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide	CC1=C(C(=O)OC2=C1C(=CC(=C2)OC)OC)CC(=O)NCCCO	0.699999988	4964874	COCONUT:(CNP0388709);PubChem:(4964874);SuperNatural:(SN00073248);ZINC bio:(ZINC04085331)	3153922	336.14446	520.8529619060457	4891_sirius_5096	5096
-5424	1	1	3	3	0.21711854899925603	-118.521135040017	0.9999999999999999	43.63660832950515	C11H18O9	[M - H4O2 + H]+	KVRQQFBSAHPTAB	InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2	Tuliposide B	C=C(C(CO)O)C(=O)OC1C(C(C(C(O1)CO)O)O)O	-3.0	441643;4481059;11969012;21550676;46947448;52942535;56936273	COCONUT:(CNP0227316);KNApSAcK:(1328);Natural Products:(UNPD107224);PubChem:(441643 4481059 11969012 21550676 46947448 52942535 56936273);SuperNatural:(SN00156938);CHEBI:(9778);KEGG:(C08570);PubMed	3178866	259.08159	276.14874999999995	1678_sirius_1720	1720
-5425	1	1	1	1	0.21707768106482675	-57.8066836860241	0.9999999999999999	53.46930397348109	C32H38O19	[M + H]+	XGYOBHDFARGUCG	InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)13(37)9-46-31)29(48-17)20-16(49-32-28(45)25(42)22(39)18(8-34)50-32)6-15-19(24(20)41)12(36)5-14(47-15)10-1-3-11(35)4-2-10/h1-6,13,17-18,21-23,25-35,37-45H,7-9H2	Isovitexin 7-O-glucoside 2''''-O-arabinoside	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O	-3.0999999	44257774;101390441	COCONUT:(CNP0111794);KNApSAcK:(14033);Natural Products:(UNPD81898);PubChem:(44257774 101390441);SuperNatural:(SN00324642)	3178514	727.20898	270.1775	1595_sirius_1636	1636
-5426	1	1	1	1	0.21704443286140762	-79.86483590918355	0.9999999999999999	141.72457041665515	C13H16O4	[M + H]+	BQYIARTZCCFTFV	InChI=1S/C13H16O4/c1-5-6-17-13-11(15-3)7-10(9(2)14)8-12(13)16-4/h5,7-8H,1,6H2,2-4H3	4-Allyloxy-3,5-dimethoxyacetophenone	CC(=O)C1=CC(=C(C(=C1)OC)OCC=C)OC	2.20000005	48372	PubChem:(48372);PubChem class - safety and toxic	67108866	237.11254	650.7850000000001	7497_sirius_7950	7950
-5427	1	2	1	2	0.21701295895849976	-184.52594556481372	0.08693467336683418	14.380735211592585	C17H13N5O	[M + Na]+	FPKSFXFWECAIBR	InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)	null	C1=CC=C(C=C1)C(=O)NC2=C(NN=C2)C3=NC4=CC=CC=C4N3	2.29999995	135566361	COCONUT:(CNP0019911);PubChem:(135566361);PubMed;PubChem class - bio and metabolites	18874434	326.10052	462.12	4024_sirius_4163	4163
-5428	1	1	1	6	0.2169614822714531	-378.95474276395163	0.9301507537688443	55.459570087347494	C8H9N2O4PS	[M + H]+	RFCZOEAGRJVOQW	InChI=1S/C8H9N2O4PS/c1-9-15(16)13-5-6-4-7(10(11)12)2-3-8(6)14-15/h2-4H,5H2,1H3,(H,9,16)	N-methyl-6-nitro-2-sulfanylidene-4H-1,3,2	CNP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]	2.20000005	3076153	PubChem:(3076153);PubChem class - safety and toxic	67108866	261.00856	227.83598754882814	1096_sirius_1126	1126
-5429	1	1	1	1	0.2169525613000206	-65.86196857896641	0.9999999999999999	49.803452179313624	C11H8O4	[M + H]+	OVBJOTVZEFISLV	InChI=1S/C11H8O4/c1-14-8-2-3-9-10(4-8)15-6-7(5-12)11(9)13/h2-6H,1H3	7-methoxy-4-oxochromene-3-carbaldehyde	COC1=CC2=C(C=C1)C(=O)C(=CO2)C=O	1.20000005	10965610	COCONUT:(CNP0033467);PubChem:(10965610);SuperNatural:(SN00030468);ZINC bio:(ZINC32501256);additional	3678210	205.04989	567.9258837890625	5762_sirius_6048	6048
-5430	1	1	1	1	0.21694603528777673	-193.60556924430523	0.9999999999999999	63.96055655445107	C13H17NO3	[M + H]+	RONUHFNRYTWMCI	InChI=1S/C13H17NO3/c15-10-6-4-9(5-7-10)12(13(16)17)11-3-1-2-8-14-11/h4-7,11-12,14-15H,1-3,8H2,(H,16,17)	4-Hydroxyritalinic acid	C1CCNC(C1)C(C2=CC=C(C=C2)O)C(=O)O	1.69403565	3045248;12858703;131875221	MeSH:(3045248);PubChem:(3045248 12858703 131875221);PubMed	70	236.12855	269.153125	1575_sirius_1616	1616
-5431	1	1	1	1	0.21693533273733423	-210.53165616362736	0.9979899497487437	54.66611146935348	C25H33NO11	[M + H]+	MTAVTRZTGFLKSC	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3	Deacetylipecoside	COC(=O)C1=COC(C(C1CC2C3=CC(=C(C=C3CCN2)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O	-0.300000012	441257;441259;5230518;25200454;25201999	PubChem:(441257 441259 5230518 25200454 25201999);CHEBI:(58091 58379 17286 18106);PubChem class - bio and metabolites;KEGG:(C07307 C07304);Plantcyc:(DEACETYLISOIPECOSIDE);PubMed;Biocyc:(DEACETYLISOIPECOSIDE DEACETYLIPECOSIDE)	16910690	524.21379	227.38125000000002	1089_sirius_1119	1119
-5432	1	1	1	1	0.21692142972130374	-136.26272520088514	0.9999999999999999	62.56133207196547	C22H20N2O4	[M + H]+	BTEAFZRBSOWUOB	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)	Ambcb5181399	COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC	3.5	248372	PubChem class - safety and toxic;PubChem:(248372);PubMed	67108930	377.15024	533.5612723159791	5127_sirius_5347	5347
-5433	1	1	1	1	0.21686525812246235	-396.5207615646132	0.9999999999999999	49.90050544067347	C25H35NO7	[M + H]+	WRIAWOBSNUUJRD	InChI=1S/C25H35NO7/c1-14(2)12-19(24(28)32-7)26-20(27)11-9-15(3)8-10-17-22(30-5)16(4)18-13-33-25(29)21(18)23(17)31-6/h8,14,19H,9-13H2,1-7H3,(H,26,27)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC(CC(C)C)C(=O)OC)OC	4.4000001	91636663	PubChem:(91636663);COCONUT:(CNP0247754)	2097154	462.2493	685.6975024414062	8212_sirius_8747	8747
-5434	1	1	1	2	0.21682034297288807	-248.1409952269466	0.9819095477386935	63.70475721934249	C14H16O8P2	[M + H]+	VYOQEFLMJZOSNJ	InChI=1S/C14H16O8P2/c15-23(16,17)13-7-3-1-5-11(13)21-9-10-22-12-6-2-4-8-14(12)24(18,19)20/h1-8H,9-10H2,(H2,15,16,17)(H2,18,19,20)	2-[2-(2-phosphonophenoxy)ethoxy]phenylphosphonic acid	C1=CC=C(C(=C1)OCCOC2=CC=CC=C2P(=O)(O)O)P(=O)(O)O	-0.400000006	2784232;7020673	COCONUT:(CNP0041264);PubChem:(2784232 7020673);SuperNatural:(SN00134563);PubMed;ZINC bio:(ZINC22340991)	3153986	375.04054	585.45919921875	6120_sirius_6452	6452
-5435	1	1	1	1	0.21674270810220098	-18.57608794458759	0.9999999999999999	59.70053535421596	C27H30O15	[M + H]+	HGUVPEBGCAVWID	InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2	Saponarin	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	-1.60000002	441381;4636593;44257746;44257748;54764216;101599029;102514991	SuperNatural:(SN00156901 SN00393302 SN00168328 SN00299041 SN00346224);additional;MeSH:(441381 4636593 44257748);Plantcyc:(CPD-10347 CPD-18158);PubMed;COCONUT:(CNP0210682 CNP0413156);KNApSAcK:(6220);Natural Products:(UNPD77817 UNPD38337 UNPD27994 UNPD139170);PubChem:(441381 4636593 44257746 44257748 54764216 101599029 102514991);CHEBI:(75439);PubChem class - bio and metabolites;KEGG:(C08064);Training Set;Biocyc:(CPD-18158 CPD-10347)	20629878	595.16653	263.50828125	1487_sirius_1525	1525
-5436	1	2	1	2	0.2166636022580998	-385.5072418287312	0.022110552763819097	48.19633589360852	C27H34N2O9	[M + Na]+	XAYUCVICBPYPRE	InChI=1S/C27H34N2O9/c1-3-13-16(17(11-30)26(35)36-2)10-19-21-15(14-6-4-5-7-18(14)28-21)8-9-29(19)25(13)38-27-24(34)23(33)22(32)20(12-31)37-27/h3-7,11,13,16,19-20,22-25,27-28,30-34H,1,8-10,12H2,2H3	Turbinatine	COC(=O)C(=CO)C1CC2C3=C(CCN2C(C1C=C)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=CC=C5N3	1.29999995	11124285;10392225;21582575;44559633;44575764;101259054	COCONUT:(CNP0210319);KNApSAcK:(26772);Natural Products:(UNPD2295);PubChem:(11124285 10392225 21582575 44559633 44575764 101259054);MeSH:(44559633 101259054);PubMed	2130006	553.21821	457.6980078125	3987_sirius_4122	4122
-5437	1	1	1	4	0.2165215183058648	-579.9636517731996	0.48140703517587946	33.05598455990108	C38H42N2O11	[M + H]+	FYIFMJORFGEHIK	InChI=1S/C38H42N2O11/c1-20(2)27-12-13-28(49-33(44)25-10-8-14-39-17-25)37-19-46-36(7,31(27)37)35(50-34(45)26-11-9-15-40-18-26)38(51-24(6)43)16-21(3)30(47-22(4)41)29(38)32(37)48-23(5)42/h8-15,17-18,21,27-32,35H,1,16,19H2,2-7H3	null	CC1CC2(C(C1OC(=O)C)C(C34COC(C3C(C=CC4OC(=O)C5=CN=CC=C5)C(=C)C)(C2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C	4.0999999	101683625	COCONUT:(CNP0179730);Natural Products:(UNPD10216);PubChem:(101683625);SuperNatural:(SN00363075)	3178498	703.28688	386.6561749267578	3172_sirius_3264	3264
-5438	1	1	3	3	0.21651693501349076	-353.68119453990795	0.9999999999999999	85.63310701995114	C33H49NO8	[M - H4O2 + H]+	YSHRKKRTCKJWGH	InChI=1S/C33H49NO8/c1-31-14-11-23(42-30(39)19-34-27(35)7-5-3-4-6-8-28(36)37)18-22(31)9-10-26-25(31)12-15-32(2)24(13-16-33(26,32)40)21-17-29(38)41-20-21/h17,22-26,40H,3-16,18-20H2,1-2H3,(H,34,35)(H,36,37)	Card-20(22)-enolide, 3-((((7-carboxy-1-oxohexyl)amino)acetyl)oxy)-14-hydroxy-, (3-beta,5-beta)-	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCCCC(=O)O	5.14934492	3067273	PubChem:(3067273);PubChem class - safety and toxic	67108866	552.33316	551.4615625	5480_sirius_5736	5736
-5439	1	1	1	1	0.21651181494416494	-267.44188654921464	0.9994974874371859	40.98958710946629	C20H29NO12	[M + H]+	OCQMNDCGKQJTNY	InChI=1S/C20H29NO12/c21-18(29)17(8-4-2-1-3-5-8)33-20-16(28)14(26)12(24)10(32-20)7-30-19-15(27)13(25)11(23)9(6-22)31-19/h1-5,9-17,19-20,22-28H,6-7H2,(H2,21,29)	(2R)-2-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-2-phenylethanamide	C1=CC=C(C=C1)C(C(=O)N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-3.5999999	181802;3037437;11248520;53463159;90664212	COCONUT:(CNP0324197);PubChem:(181802 3037437 11248520 53463159 90664212);additional;EcoCyc Mine;Training Set;PubMed;KEGG Mine	25772441666	476.17703	75.63140625	464_sirius_474	474
-5440	1	1	1	4	0.2164845029764499	-587.6884908127098	0.7668341708542714	49.797337000961456	C37H47NO15	[M + H]+	GJKSQFYOOOCKQJ	InChI=1S/C37H47NO15/c1-2-3-4-5-19-12-21(13-23-32(19)45-17-24-22-14-27-28(47-18-46-27)15-26(22)50-33(23)24)52-53-36-31(43)35-34(51-37(36)44-11-9-38)25(49-30(42)16-29(40)41)7-6-20(48-35)8-10-39/h12-15,20,24-25,31,33-37,39,43H,2-11,16-18,38H2,1H3,(H,40,41)	null	CCCCCC1=C2C(=CC(=C1)OOC3C(C4C(C(CCC(O4)CCO)OC(=O)CC(=O)[O-])OC3OCC[NH3+])O)C5C(CO2)C6=CC7=C(C=C6O5)OCO7	0.0	""	COCONUT:(CNP0063134 CNP0371214);SuperNatural:(SN00166552)	3145728	746.3024	267.7125	1556_sirius_1596	1596
-5441	1	3	1	1	0.21648133228356783	-21.10514704648861	0.9999999999999999	128.27936945536123	C26H34O12	[M + H3N + H]+	SXGSYHDLSPXCMU	InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O	0.100000001	5320285;14033815;22524416;57395552	COCONUT:(CNP0180257);Natural Products:(UNPD29555 UNPD121055);PubChem:(5320285 14033815 22524416 57395552);SuperNatural:(SN00273343 SN00038711);ZINC bio:(ZINC38143574);additional;Training Set;PubMed	3727426	556.23985	275.19871564865116	1674_sirius_1716	1716
-5442	1	1	1	1	0.2164047331983783	-130.68932944781017	0.9999999999999999	81.3043710566036	C14H14O3	[M + H]+	NWIMPGMAVYLECN	InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3	methyl(6-methoxy-2-naphthyl)acetate	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)OC	2.91285133	90324;71750447	PubChem:(90324 71750447);NORMAN:(NS00027526)	262146	231.1018	733.4104052734375	9131_sirius_9756	9756
-5443	1	1	1	1	0.21640420797197682	-321.6070212465988	0.9999999999999999	21.561172787398064	C31H36N2O8	[M + Na]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	587.23672	608.3199999999999	6582_sirius_6950	6950
-5444	1	5	2	2	0.21638373134021793	-457.0806011483351	0.9999999999999999	82.02664334810224	C37H42N2O6	[M + H]+	BURJAQFYNVMZDV	InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3	Daruisoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC	6.4000001	51106;5316323;13895814;13895815;125037915;124511419	COCONUT:(CNP0022259 CNP0291444);KNApSAcK:(25606);Natural Products:(UNPD148467);PubChem:(51106 5316323 13895814 13895815 125037915 124511419);SuperNatural:(SN00309327 SN00165285);MeSH:(51106);PubChem class - safety and toxic;PubMed;KEGG Mine	8660222038	611.31223	773.0684375	9648_sirius_10317	10317
-5445	1	1	1	1	0.21632151942948677	-240.89323356430188	0.9999999999999999	89.48721509771559	C32H34N2O6	[M + H]+	IEIIDTPGDULIBF	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	4.5	102480094	COCONUT:(CNP0216231);Natural Products:(UNPD212034 UNPD161167 UNPD109632);PubChem:(102480094);SuperNatural:(SN00354838 SN00300109)	3178498	543.2496	695.9706249999999	8379_sirius_8934	8934
-5446	1	1	1	1	0.21631673564190143	-80.68326508122067	0.9999999999999999	68.45562175413829	C27H34O12	[M + H3N + H]+	MQDDAWSOEYTMBZ	InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3	null	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO	0.100000001	101705429;131752439	COCONUT:(CNP0272887);HMDB:(38718);KNApSAcK:(34222);Natural Products:(UNPD185725 UNPD171956);PubChem:(101705429 131752439);SuperNatural:(SN00355973 SN00317818);PubChem class - bio and metabolites	19955738	568.23984	338.464375	2591_sirius_2669	2669
-5447	1	1	2	2	0.2162809799957208	-317.3695256068627	0.9999999999999999	50.74484762448208	C29H34N2O9	[M + H]+	XSELIRFLKHOAHM	InChI=1S/C29H34N2O9/c1-5-16(2)27(35)40-25-18(4)39-29(37)23(31-26(34)20-12-9-13-22(24(20)33)30-15-32)17(3)38-28(36)21(25)14-19-10-7-6-8-11-19/h6-13,15-18,21,23,25,33H,5,14H2,1-4H3,(H,30,32)(H,31,34)	splenocin C	CCC(C)C(=O)OC1C(OC(=O)C(C(OC(=O)C1CC2=CC=CC=C2)C)NC(=O)C3=C(C(=CC=C3)NC=O)O)C	4.4000001	42626285	COCONUT:(CNP0178876);PubChem:(42626285);PubMed	2097218	555.23505	377.42125	3063_sirius_3152	3152
-5448	1	1	1	4	0.2162742562887637	-550.5477414083975	0.12663316582914572	36.02445844535459	C37H41N7O6	[M + H]+	PGERWJLHYICYQT	InChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)	null	CCC(C)C(C(=O)NC1=NNC(=N1)C2=CC3=CC=CC=C3N2)NC4=CC=C5C(=CC4=O)C(CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C	4.80000019	135639961;137238290	PubChem:(135639961 137238290);COCONUT:(CNP0237773)	2097154	680.31807	574.7560571289063	5904_sirius_6205	6205
-5449	1	1	1	1	0.21622155457011036	-376.93099130234083	0.9999999999999999	83.5739920951826	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31641	979.335	12462_sirius_13407	13407
-5450	1	1	1	1	0.2161717422151461	-332.6021391254438	0.9979899497487437	68.04057560566905	C32H36N2O8	[M + H]+	RVZRFXQNUIMNED	InChI=1S/C32H36N2O8/c1-22(2)18-28(30(36)39-3)33-29(35)27(34-31(37)40-20-24-10-6-4-7-11-24)19-23-14-16-26(17-15-23)42-32(38)41-21-25-12-8-5-9-13-25/h4-17,22,27-28H,18-21H2,1-3H3,(H,33,35)(H,34,37)	methyl 4-methyl-2-[[2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]pentanoate	CC(C)CC(C(=O)OC)NC(=O)C(CC1=CC=C(C=C1)OC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	6.0999999	4098448;45049974;98172482;98172483	PubChem:(4098448 45049974 98172482 98172483);PubChem class - safety and toxic	67108866	577.25589	604.255	6487_sirius_6843	6843
-5451	1	1	1	1	0.21615089391659367	-313.26199327198793	0.9999999999999999	25.433391863420265	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29384	765.276875	9559_sirius_10223	10223
-5452	1	1	1	1	0.21614541920662186	-42.05045262115975	0.9999999999999999	169.63350037858754	C22H28O6	[M + H]+	YRXTUYZHIHAYPF	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3	4-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.30000019	21636107;21770234;51136589;52326161;52326162	COCONUT:(CNP0275203);Natural Products:(UNPD146550);PubChem:(21636107 21770234 51136589 52326161 52326162);SuperNatural:(SN00039456 SN00039453 SN00039455 SN00039454);ZINC bio:(ZINC49601737 ZINC49601738 ZINC49601740 ZINC49601742);Training Set	3203074	389.19643	559.9508593749999	5642_sirius_5919	5919
-5453	1	1	2	2	0.2160844448274394	-81.38011044009615	0.9999999999999999	61.83145344025151	C21H24O6	[M - H2O + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	355.15464	624.521875	6920_sirius_7316	7316
-5454	1	1	1	1	0.2160685870725382	-287.05277689848475	0.9999999999999999	56.3308029119255	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.2606	671.538212890625	7900_sirius_8392	8392
-5455	1	1	1	6	0.21597699219072125	-512.4347749722846	0.31005025125628144	44.40367672787146	C36H40N6O7	[M + Na]+	MBGFPPWRQDYIOJ	InChI=1S/C36H40N6O7/c1-21(43)38-27-11-9-22-17-30(47-2)34(48-3)35(49-4)33(22)23-10-12-28(29(44)18-25(23)27)37-19-32(45)42-15-13-41(14-16-42)20-31-39-26-8-6-5-7-24(26)36(46)40-31/h5-8,10,12,17-18,27H,9,11,13-16,19-20H2,1-4H3,(H,37,44)(H,38,43)(H,39,40,46)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC(=O)N4CCN(CC4)CC5=NC6=CC=CC=C6C(=O)N5)OC)OC)OC	2.19438314	135639650;137258694;136837101	PubChem:(135639650 137258694 136837101);COCONUT:(CNP0406488)	2097154	691.28452	492.9975	4444_sirius_4610	4610
-5456	1	1	3	3	0.21592808034090374	-183.59867885738873	0.9999999999999999	54.38511474500662	C16H10N2O4	[M + H]+	XGUYXXZKFDBJND	InChI=1S/C16H10N2O4/c19-15-9-14(16(20)13-4-2-1-3-12(13)15)17-10-5-7-11(8-6-10)18(21)22/h1-9,17H	2-(4-nitroanilino)naphthalene-1,4-dione	C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)[N+](=O)[O-]	3.06096601	279011	PubChem:(279011);PubChem class - safety and toxic	67108866	295.07171	226.47788257418097	1079_sirius_1109	1109
-5457	1	1	2	3	0.21589556839176804	-51.501246116048925	0.9999999999999999	59.53180073994721	C16H28O7	[M + H3N + H]+	BCTBHOXCGJDKFZ	InChI=1S/C16H28O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3,10-15,17-21H,4-8H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O)O	-1.0	10958520;10471949;101888314	COCONUT:(CNP0201620);Natural Products:(UNPD148631 UNPD140326);PubChem:(10958520 10471949 101888314);SuperNatural:(SN00231823 SN00160980)	3178498	350.21774	302.1775	2085_sirius_2142	2142
-5458	1	1	1	1	0.21577777721780086	-28.412882248040773	0.9999999999999999	101.54739134638768	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19548	765.5047195263659	9558_sirius_10222	10222
-5459	1	1	1	1	0.215774872272456	-550.991491615455	0.9999999999999999	67.98497741391381	C39H55NO8	[M + H]+	YTJXYJXGIDJPMY	InChI=1S/C39H55NO8/c1-22-30-24-10-15-39(45)33(30)48-31(22)32(42)36(4,43)37(12-6-8-28(24)40-39)16-17-38(44)26-21-29(41)27-20-23(47-19-7-18-46-5)9-13-34(27,2)25(26)11-14-35(37,38)3/h10,15,21-25,27-28,30-33,40,42-45H,7-9,11,13-14,16-20H2,1-5H3	null	CC1C2C3C=CC4(C2OC1C(C(C5(CCC6(C5(CCC7C6=CC(=O)C8C7(CCC(C8)OCCCOC)C)C)O)C#CCC3N4)(C)O)O)O	3.16761875	""	COCONUT:(CNP0422755)	2097152	666.40142	1027.525	13014_sirius_14035	14035
-5460	1	1	1	1	0.21577400351227286	-88.75223490088409	0.9999999999999999	58.53403746648752	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11756	684.7978125	8189_sirius_8724	8724
-5461	1	1	1	1	0.21574606065426075	-242.02742889100736	0.9994974874371858	32.77876675172702	C19H28N2O5	[M + H]+	YOPJWEHYUXRVBZ	InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)	4-[3-[(4-pentoxybenzoyl)amino]propanoylamino]butanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	2.0999999	3769733;3769734	COCONUT:(CNP0070711 CNP0361006);PubChem:(3769733 3769734);SuperNatural:(SN00066393);ZINC bio:(ZINC04023582)	3153922	365.20749	493.0005150914192	4450_sirius_4617	4617
-5462	1	1	1	1	0.21572657714450588	-711.3152221328265	0.9999999999999999	61.86560530899283	C49H68N2O6	[M + H]+	POBGPCVUKBTWEA	InChI=1S/C49H68N2O6/c1-34-13-14-39(28-37-10-8-11-38(27-37)29-45(4,51-31-34)23-26-57-6)35(2)9-7-12-41(33-54)42-16-18-48-44-43(36(3)32-53)40(30-47(48,55)21-24-50-5)15-17-46(44,22-25-52)19-20-49(42,48)56/h7-13,15,17,19-20,27,32,39-40,42,44,50-52,54-56H,2,14,16,18,21-26,28-31,33H2,1,3-6H3	null	CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC45C3(C=CC6(C4C(=C(C)C=O)C(CC5(CCNC)O)C=C6)CCO)O	6.43147373	""	COCONUT:(CNP0056083 CNP0250101);SuperNatural:(SN00169756)	3145728	781.51517	882.881875	11003_sirius_11782	11782
-5463	1	1	1	1	0.21571992551453878	-112.51182108737392	0.9999999999999999	30.52796131330056	C21H24O5	[M + Na]+	KMVYFUGPMLDUFI	InChI=1S/C21H24O5/c1-13(2)7-9-16-18(24)12-19(26-3)20(21(16)25)17(23)10-8-14-5-4-6-15(22)11-14/h4-7,11-12,22,24-25H,8-10H2,1-3H3	null	CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC(=CC=C2)O)O)C	4.9000001	131831500	HMDB:(124929);PubChem:(131831500);PubChem class - bio and metabolites	16777226	379.15224	554.74171875	5569_sirius_5841	5841
-5464	1	1	1	1	0.215671279063031	-338.19882241197297	0.0	40.67560931696863	C14H23NO9S	[M + H]+	QHXQSHGOUBTADZ	InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)	Methyl 9-S-Acetyl-5-(Acetylamino)-3,5-Dideoxy-9-Thio-D-Glycero-Alpha-D-Galacto-Non-2-Ulopyranosidonic Acid	CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O	-1.79999995	11825097	PubChem:(11825097);PubChem class - bio and metabolites	16777218	382.11734	75.79124999999999	484_sirius_494	494
-5465	1	1	1	1	0.2155982146614435	-92.03784113699452	0.9999999999999999	205.41422262890856	C19H18O5	[M + H]+	FDHPXJPGRSQPKV	InChI=1S/C19H18O5/c1-21-16-7-11-5-13-9-18(23-3)19(24-4)10-14(13)15(20)6-12(11)8-17(16)22-2/h5-10H,1-4H3	null	COC1=CC2=CC3=CC(=C(C=C3C(=O)C=C2C=C1OC)OC)OC	2.4000001	933279	COCONUT:(CNP0405021);PubChem:(933279);SuperNatural:(SN00047796);ZINC bio:(ZINC00526078)	3153922	327.12317	635.2222802734375	7166_sirius_7588	7588
-5466	1	1	1	1	0.21553445751161615	-413.0349817482506	0.9984924623115576	49.11588168901979	C31H36N2O10	[M - H2O + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	579.23497	500.54327148437494	4561_sirius_4741	4741
-5467	1	1	1	1	0.21552053983249683	-107.2054229242299	0.9999999999999999	42.923251197069234	C22H24O7	[M + Na]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	423.14198	617.821962890625	6779_sirius_7167	7167
-5468	1	1	1	1	0.21549312660796588	-271.66338013393397	0.9999999999999999	44.13222311091833	C22H31NO4	[M + H]+	SRQXBTFBXQLFBQ	InChI=1S/C22H31NO4/c1-6-23-12-11-18-15-22(27-5)21(26-4)14-17(18)9-7-16-8-10-19(24-2)20(13-16)25-3/h8,10,13-15,23H,6-7,9,11-12H2,1-5H3	null	CCNCCC1=CC(=C(C=C1CCC2=CC(=C(C=C2)OC)OC)OC)OC	4.90000534	""	COCONUT:(CNP0218751)	2097152	374.23352	729.2075	9063_sirius_9682	9682
-5469	1	1	1	1	0.21547284155750754	-33.52944734607255	0.9999999999999999	116.33139883918098	C21H36O3	[M + H]+	FZUFCVATWQINBH	InChI=1S/C21H36O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7,11,14,19-20H,3-4,6,8-10,12-13,15-18H2,1-2H3	null	CCCCCC1C(O1)CC=CCC=CCCCCCCC(=O)OC	6.30000019	124518521	COCONUT:(CNP0346836);Training Set;PubChem:(124518521);additional	2637826	337.27426	706.6135340881348	8609_sirius_9181	9181
-5470	1	1	1	1	0.2154701170435473	-319.29489303456677	0.9999999999999999	79.05536969514452	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17565	732.3261192423747	9118_sirius_9742	9742
-5471	1	1	1	1	0.21543053497462777	-28.76725650518055	0.9999999999999999	101.09570382032959	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19551	817.2966456118113	10150_sirius_10873	10873
-5472	1	1	1	1	0.2153770510103579	-149.8298567562184	0.9999999999999999	29.66675572321637	C18H27NO	[M + H]+	RCGHPLZKUHDGCC	InChI=1S/C18H27NO/c1-2-3-4-8-13-17(19-14-9-10-15-19)18(20)16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3	null	CCCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	5.0999999	102144506;124519296;124519297	NORMAN:(NS00017363);Training Set;PubChem:(102144506 124519296 124519297);additional	802818	274.21686	753.1697656250001	9414_sirius_10065	10065
-5473	1	1	1	1	0.2153457973119833	-296.8961438616	0.9999999999999999	70.11508495763206	C18H28N2O4	[M + H]+	WZYWQNAHTWJGQZ	InChI=1S/C18H28N2O4/c1-17(2,3)19-15(21)11-23-13-7-9-14(10-8-13)24-12-16(22)20-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,19,21)(H,20,22)	p-Phenylenedioxy-bis(N,N''-tert-butylacetamide)	CC(C)(C)NC(=O)COC1=CC=C(C=C1)OCC(=O)NC(C)(C)C	2.5	218936	PubChem:(218936);PubChem class - safety and toxic	67108866	337.21282	477.96108886718747	4234_sirius_4386	4386
-5474	1	1	1	1	0.21534066353741432	-238.138969792875	0.9924623115577891	199.15627754913285	C15H20O6S	[M + H]+	XRUVELZYLVNPFK	InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3	Epitope ID:143627	CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)OC)C	2.0999999	51351662	PubChem:(51351662);PubMed;CHEBI:(61545)	98	329.10615	397.96046875	3313_sirius_3419	3419
-5475	1	1	1	1	0.2152818724852348	-80.93254060841289	0.9974874371859295	23.328793274037434	C17H26O10	[M + Na]+	UBFSPQXFYOBOKD	InChI=1S/C17H26O10/c1-24-10-4-3-8(5-11(10)25-2)13(20)9(19)7-26-17-16(23)15(22)14(21)12(6-18)27-17/h3-5,9,12-23H,6-7H2,1-2H3	null	COC1=C(C=C(C=C1)C(C(COC2C(C(C(C(O2)CO)O)O)O)O)O)OC	-1.89999998	11090411;101159013	COCONUT:(CNP0140679);Natural Products:(UNPD194151);PubChem:(11090411 101159013);SuperNatural:(SN00373504)	3178498	413.14269	195.18953125000002	794_sirius_814	814
-5476	1	1	1	1	0.2152694938049291	-343.0712911375929	0.9999999999999999	44.8911621778429	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29417	783.9254014146327	9795_sirius_10485	10485
-5477	1	1	1	1	0.2152581173042257	-92.5106443474206	0.9999999999999999	42.127645235078724	C25H52O7	[M + H3N + H]+	GDLHTTMISPHZCZ	InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3	Tridecylhexaethoxylate	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	4.55957603	120461	PubChem:(120461);PubChem class - safety and toxic	67108866	482.40578	985.467144446373	12590_sirius_13564	13564
-5478	1	1	1	2	0.21515113473868835	-840.5455893269778	0.9869346733668345	54.22983222337957	C33H43N3O9	[M + H]+	LGJGZAYJXOXHFV	InChI=1S/C33H43N3O9/c1-19(37)33(41)14-11-25-23-7-6-21-17-22(9-12-31(21,2)24(23)10-13-32(25,33)3)35-45-18-29(39)34-26(30(40)44-4)15-20-5-8-28(38)27(16-20)36(42)43/h5,8,16-17,23-26,38,41H,6-7,9-15,18H2,1-4H3,(H,34,39)	methyl 2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)NC(CC5=CC(=C(C=C5)O)[N+](=O)[O-])C(=O)OC)CCC34C)C)O	4.5101223	4516373;16397530;99569211;99569212;124488468;124488469;124488470;124488471	COCONUT:(CNP0369816);PubChem:(4516373 16397530 99569211 99569212 124488468 124488469 124488470 124488471);SuperNatural:(SN00107270 SN00107269 SN00107268 SN00107267);ZINC bio:(ZINC70672164 ZINC70672168 ZINC70672173 ZINC70672178)	3153922	626.30791	608.60599609375	6590_sirius_6958	6958
-5479	1	1	1	1	0.21501774244840824	-29.139781754793752	0.9999999999999999	106.42154506520446	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.1956	809.2746638463658	10067_sirius_10784	10784
-5480	1	1	1	1	0.21491355523512543	-319.96565099357724	0.9994974874371858	35.84627829588882	C33H46O7	[M + Na]+	QYWYPTRFMCEXQU	InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3	(4'',5''-diacetyloxy-1,1,4a,7,7'',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2''-3H-1-benzofuran]-2-yl) acetate	CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C	7.30000019	362629;494558;10460325	COCONUT:(CNP0111523);KNApSAcK:(48547);Natural Products:(UNPD42507);PubChem:(362629 494558 10460325);SuperNatural:(SN00292977)	3178514	577.31442	872.8309375000001	10870_sirius_11642	11642
-5481	1	1	1	1	0.21490886091748726	-729.0139347519075	0.9999999999999999	122.18163309773593	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37049	844.1231250000001	10483_sirius_11226	11226
-5482	1	1	1	1	0.2148676203575619	-537.529736931667	0.9608040201005025	13.644132961984898	C42H63NO8	[M + H]+	TYMNWMCNMIHOHP	InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3	null	CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O	4.0	21774400;102593591	COCONUT:(CNP0144928);Natural Products:(UNPD186585);PubChem:(21774400 102593591);SuperNatural:(SN00366650)	3178498	710.46345	1025.1675	12992_sirius_14013	14013
-5483	1	1	1	1	0.21484073681149715	-229.18180023561	0.9999999999999999	66.28045067270871	C22H21NO4	[M + H]+	GOEJQGGEIVSVOK	InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1	Spectrum_001122	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC	5.5999999	23307	NORMAN:(NS00057636);COCONUT:(CNP0335698);PubChem:(23307);SuperNatural:(SN00001694);CHEBI:(104157);ZINC bio:(ZINC00625876);MeSH:(23307);Training Set;PubMed	3432550	364.15467	670.76640625	7867_sirius_8353	8353
-5484	1	1	1	1	0.21481240928971296	-214.5731207883517	0.9984924623115576	50.01291926659146	C15H19NO9	[M + H]+	SXGAXOMQODZFEX	InChI=1S/C15H19NO9/c1-22-16-7-4-2-3-5-8(7)23-15(13(16)21)25-14-12(20)11(19)10(18)9(6-17)24-14/h2-5,9-12,14-15,17-20H,6H2,1H3	4-O-methyl-DIBOA-Glc	CON1C2=CC=CC=C2OC(C1=O)OC3C(C(C(C(O3)CO)O)O)O	-1.0	90657243;101206518	Plantcyc:(CPD-6627);PubChem:(90657243 101206518);Biocyc:(CPD-6627)	133122	358.11345	73.14200153540756	402_sirius_410	410
-5485	1	2	1	3	0.2147882394788503	-269.1196015051231	0.032663316582914576	41.01008702453551	C24H33N5O5	[M + H]+	OFKRVBJQENVJEB	InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)	L-Tryptophan, L-alanyl-L-valyl-L-prolyl-	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(C)N	1.04908037	9549245;18240418	PubChem:(9549245 18240418);PubChem class - bio and metabolites	16777218	472.25385	714.80375	8820_sirius_9412	9412
-5486	1	1	1	1	0.21477680899664595	-375.46304922223993	0.0	78.02679237243537	C27H33NO5	[M + H]+	JIHQTDJLIZESBR	InChI=1S/C27H33NO5/c1-31-22-10-5-4-8-20(22)26-21-9-6-7-15-27(21,30)16-17-28(26)25(29)14-12-19-11-13-23(32-2)24(18-19)33-3/h4-5,8,10-14,18,21,26,30H,6-7,9,15-17H2,1-3H3	1-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O)OC	4.19999981	4834207;6573177;16402175;71964021;124358184;124358185;129894533	COCONUT:(CNP0129643);PubChem:(4834207 6573177 16402175 71964021 124358184 124358185 129894533);SuperNatural:(SN00088330);ZINC bio:(ZINC12874727)	3153922	452.24367	863.843515625	10760_sirius_11529	11529
-5487	1	1	1	1	0.2147714359526903	-216.4598253178061	0.9999999999999999	40.70283210676885	C18H28N2O3	[M + H]+	RMCOVVOYWJIODN	InChI=1S/C18H28N2O3/c1-2-3-13-23-17-8-5-4-7-16(17)18(21)19-9-6-10-20-11-14-22-15-12-20/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,19,21)	o-Butoxy-N-(3-morpholinopropyl)benzamide	CCCCOC1=CC=CC=C1C(=O)NCCCN2CCOCC2	2.46005893	54085	PubChem:(54085);PubChem class - safety and toxic	67108866	321.21807	302.6675	2094_sirius_2151	2151
-5488	1	1	1	1	0.21474185510892077	-617.4134579721417	0.9999999999999999	60.39478238783023	C43H50N2O6	[M + H]+	KYZREZCBRWRUIB	InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3	null	CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O	5.97943926	""	COCONUT:(CNP0024141 CNP0235624)	2097152	691.37445	727.1705468749999	9035_sirius_9651	9651
-5489	1	1	1	1	0.21470508213706008	-220.8012442189096	0.9979899497487436	162.6928616627223	C40H64O11	[M + H3N + H]+	NIOBQZWSLRPLTA	InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47)	null	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C	4.46908474	""	COCONUT:(CNP0201001);Natural Products:(UNPD210612 UNPD111056 UNPD48864);SuperNatural:(SN00261034 SN00360484)	3178496	738.47934	921.7926751613617	11532_sirius_12369	12369
-5490	1	1	3	3	0.2147031939101085	-97.1008290448627	0.9999999999999999	76.9093838401648	C14H18O4	[M - H2O + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	233.11758	364.1875	2935_sirius_3020	3020
-5491	1	1	1	1	0.2146867759931214	-165.21768531112724	0.9999999999999999	164.89908535116692	C18H19NO3	[M + H]+	IWRZCJCFXSVREX	InChI=1S/C18H19NO3/c1-22-18-8-11-4-5-19-10-12-2-3-14(20)6-13(12)7-16(19)15(11)9-17(18)21/h2-3,6,8-9,16,20-21H,4-5,7,10H2,1H3	6H-dibenzo[a,g]quinolizine-2,11-diol, 5,8,13,13a-tetrahydro-3-methoxy-	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C=CC(=C4)O)O	2.5999999	639020;11779379	COCONUT:(CNP0147241);KNApSAcK:(28863);Natural Products:(UNPD30859);PubChem:(639020 11779379)	2129938	298.14426	475.23953125	4213_sirius_4362	4362
-5492	1	1	1	1	0.21467591477574338	-143.65231627675436	0.9999999999999999	184.17403892633365	C9H13NO8	[M - H2O + H]+	VCVKIIDXVWEWSZ	InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)	n,n-bis(carboxymethyl)glutamic acid	C(CC(=O)O)C(C(=O)O)N(CC(=O)O)CC(=O)O	-3.29999995	100909;18711581;58798186;87073731	NORMAN:(NS00019914);MeSH:(100909 18711581);PubChem class - safety and toxic;PubChem:(100909 18711581 58798186 87073731);PubMed	67371078	246.06112	63.692594820071086	250_sirius_258	258
-5493	1	1	1	1	0.21467011904289265	-141.42330545016148	0.9999999999999999	185.01245723581218	C13H14O2	[M + H]+	ILNZTQHAUGSLGG	InChI=1S/C13H14O2/c1-2-3-6-11-9-10-7-4-5-8-12(10)15-13(11)14/h4-5,7-9H,2-3,6H2,1H3	3-Butylcoumarin	CCCCC1=CC2=CC=CC=C2OC1=O	3.79999995	48228	PubChem:(48228);PubChem class - safety and toxic	67108866	203.10705	714.2175	8803_sirius_9393	9393
-5494	1	3	1	2	0.2146123443856097	-590.1439697828563	0.021105527638190957	33.05622983066149	C40H62N6O2	[M + Na]+	RRXORYQDUVFKDR	InChI=1S/C40H62N6O2/c1-3-5-7-9-11-13-15-17-19-21-29-33-36(44-26-23-41-33)31(37-34(29)42-24-27-45-37)32-38-35(43-25-28-46-38)30(39(47)40(32)48)22-20-18-16-14-12-10-8-6-4-2/h41,45,47-48H,3-28H2,1-2H3	null	CCCCCCCCCCCC1=C2C(=NCCN2)C(=C3C1=NCCN3)C4=C(C(=C(C5=NCCN=C45)CCCCCCCCCCC)O)O	9.60000038	3073989	PubChem:(3073989);PubChem class - safety and toxic	67108866	681.48458	1023.8272265625	12971_sirius_13990	13990
-5495	1	3	1	3	0.2146025953415761	-452.7942931475067	0.011055276381909548	37.01760680367099	C19H38N6O8	[M + H]+	IUFMYNWWGLJCTQ	InChI=1S/C19H38N6O8/c20-6-25-4-7-1-2-8(21)18(30-7)32-16-9(22)3-10(23)17(15(16)29)33-19-14(28)12(24)13(27)11(5-26)31-19/h6-19,26-29H,1-5,21-24H2,(H2,20,25)	6''-N-Formimidoyldibekacin	C1CC(C(OC1CN=CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N	-5.80000019	174838	MeSH:(174838);PubChem:(174838);PubMed	70	479.28397	703.1099999999999	8501_sirius_9062	9062
-5496	1	1	1	1	0.2145527073608311	-152.63227682738648	0.9999999999999999	121.39824252742224	C16H23NO	[M + H]+	ZNBXUIHEGUGLBC	InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2	1-benzyloctahydroisoquinolin-4a(2H)-ol	C1CCC2(CCNC(C2C1)CC3=CC=CC=C3)O	2.79999995	1507355;4868945;7323144;7323145;7323146;7323147;7323148;7323149;7323150	COCONUT:(CNP0010104);Training Set;PubChem:(1507355 4868945 7323144 7323145 7323146 7323147 7323148 7323149 7323150)	2113538	246.18543	875.4459560489654	10878_sirius_11650	11650
-5497	1	1	1	1	0.21448271664222462	-89.6210229312136	0.9999999999999999	197.08755145142996	C15H18O3	[M + H]+	CAHQQYHQUHYOGU	InChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3	(3Z,6Z)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione	CC1=CCCC2=CC(C(C=CC1=O)(C)C)OC2=O	2.9000001	13919623;13919624;13919625;13919626;13919627;21725256;21725257;21725258;38362320;44511055;44715505;134723072;134723073;134966496	COCONUT:(CNP0288297);KNApSAcK:(12439);Natural Products:(UNPD3566 UNPD114511 UNPD141257 UNPD21600 UNPD153732 UNPD158825);PubChem:(13919623 13919624 13919625 13919626 13919627 21725256 21725257 21725258 38362320 44511055 44715505 134723072 134723073 134966496);SuperNatural:(SN00370125 SN00227598 SN00260196 SN00293997 SN00028860 SN00028859);ZINC bio:(ZINC31158834 ZINC31158838 ZINC31168623 ZINC31168627);additional;MeSH:(13919623 13919624 13919627);PubChem class - safety and toxic;Training Set;PubMed	70836310	247.13338	657.635068359375	7572_sirius_8026	8026
-5498	1	1	1	1	0.21446659145571476	-146.22143172233473	0.9999999999999999	128.8580220562525	C11H19NO7	[M + H]+	PQTBFFDFWLSIFO	InChI=1S/C11H19NO7/c1-2-11(4-12,5-14)19-10-9(17)8(16)7(15)6(3-13)18-10/h6-10,13-17H,2-3,5H2,1H3	null	CCC(CO)(C#N)OC1C(C(C(C(O1)CO)O)O)O	-2.20000005	23658841	COCONUT:(CNP0302287);KNApSAcK:(31263);Natural Products:(UNPD58475);PubChem:(23658841);KEGG Mine	8592064530	278.12402	69.3734375	365_sirius_373	373
-5499	1	7	1	1	0.21443060938983516	-304.0732850859133	0.9994974874371858	62.48484758997474	C33H42O7	[M + H3N + H]+	VVMABQZMSXOGOO	InChI=1S/C33H42O7/c1-19-25-17-24-18-27(38-21(3)34)20(2)29(32(24,5)6)30(39-22(4)35)31(37)33(25,7)16-15-26(19)40-28(36)14-13-23-11-9-8-10-12-23/h8-14,24-27,30-31,37H,1,15-18H2,2-7H3	null	CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C	4.69999981	11017094	COCONUT:(CNP0213931);MeSH:(11017094);KNApSAcK:(45827);PubChem:(11017094);PubMed	2097238	568.32803	935.1387500000001	11777_sirius_12637	12637
-5500	1	3	1	5	0.21442267538291984	-538.328420798153	0.0798994974874372	39.89210789897055	C41H45N7O7	[M + H]+	UBWIYCQBGIYEPZ	InChI=1S/C41H45N7O7/c49-28-16-14-26(15-17-28)21-32-38(52)44-31(20-25-8-2-1-3-9-25)37(51)43-24-36(50)47-18-6-12-34(47)39(53)46-33(22-27-23-42-30-11-5-4-10-29(27)30)41(55)48-19-7-13-35(48)40(54)45-32/h1-5,8-11,14-17,23,31-35,42,49H,6-7,12-13,18-22,24H2,(H,43,51)(H,44,52)(H,45,54)(H,46,53)	null	C1CC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2C1)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76	3.20000005	101341956	MeSH:(101341956);PubChem:(101341956);PubMed	70	748.34465	386.7125	3174_sirius_3266	3266
-5501	1	1	1	1	0.2144168101241884	-348.6109473749061	0.9999999999999999	76.86393071104675	C31H37NO5	[M + H]+	RTPOSLANUKFJHD	InChI=1S/C31H37NO5/c1-19-8-9-20(2)23(15-19)18-36-27-11-10-25-21(3)26(30(34)37-29(25)22(27)4)16-28(33)32-14-13-31(35)12-6-5-7-24(31)17-32/h8-11,15,24,35H,5-7,12-14,16-18H2,1-4H3	3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethylchromen-2-one	CC1=CC(=C(C=C1)C)COC2=C(C3=C(C=C2)C(=C(C(=O)O3)CC(=O)N4CCC5(CCCCC5C4)O)C)C	4.80000019	1766697;3497180;6571292;16400818;42235347	COCONUT:(CNP0371705);PubChem:(1766697 3497180 6571292 16400818 42235347);SuperNatural:(SN00084677);ZINC bio:(ZINC11867096)	3153922	504.27493	819.38	10181_sirius_10909	10909
-5502	1	1	1	1	0.2143815220669821	-186.80344496416794	0.9944723618090453	34.210550348265116	C24H30O2	[M + Na]+	UOVQVQCTFRPVOW	InChI=1S/C24H30O2/c1-18(2)8-7-9-19(3)12-15-23-21(16-22(25)17-24(23)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3	ACMC-20moxx	CC(=CCCC(=CCC1=C(C=C(C=C1O)O)CCC2=CC=CC=C2)C)C	7.19999981	14060724;71339751	COCONUT:(CNP0315619);KNApSAcK:(15268);Natural Products:(UNPD74870);PubChem:(14060724 71339751);SuperNatural:(SN00235709);PubMed	3178578	373.2143	924.59875	11609_sirius_12457	12457
-5503	1	1	1	1	0.21437021706081982	-357.3745758300656	0.9964824120603014	80.33189062002845	C17H23N3O5	[M + Na]+	YLPGDKUVEMPUQL	InChI=1S/C17H23N3O5/c1-22-13-9-12(10-14(23-2)15(13)24-3)16-18-20(17(21)25-16)11-19-7-5-4-6-8-19/h9-10H,4-8,11H2,1-3H3	3-(piperidin-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one	COC1=CC(=CC(=C1OC)OC)C2=NN(C(=O)O2)CN3CCCCC3	2.5	3056161	PubChem:(3056161);PubChem class - safety and toxic	67108866	372.15291	579.94625	6016_sirius_6336	6336
-5504	1	1	2	2	0.2143350443226385	-108.07475889384251	0.9999999999999999	156.1922327138534	C21H32O10	[M + H]+	UHHVHDDICOEBTQ	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)	dihydrophaseic acid-4-O-beta-glucoside	CC(=CC(=O)O)C=CC1(C2(CC(CC1(OC2)C)OC3C(C(C(C(O3)CO)O)O)O)C)O	-0.699999988	11988281;57338217;56940674;95223199;100966496;110281976;125040300;125040301;125040302;125040303;129008896;135271372;135274852	COCONUT:(CNP0068064 CNP0210117);KNApSAcK:(40947);Natural Products:(UNPD23276 UNPD171554 UNPD81152 UNPD118599 UNPD136694 UNPD220474);PubChem:(11988281 57338217 56940674 95223199 100966496 110281976 125040300 125040301 125040302 125040303 129008896 135271372 135274852);SuperNatural:(SN00039896 SN00271981 SN00398934 SN00247337 SN00039895 SN00279161 SN00386095);CHEBI:(23758);ZINC bio:(ZINC67903394 ZINC67903395);additional;Training Set	3727410	445.20727	248.37666015624998	1301_sirius_1335	1335
-5505	1	3	1	4	0.21432783797960006	-429.85415387666205	0.21105527638190957	73.00209769254634	C18H31N5O3	[M + Na]+	ZDVAMNZVNAKAFM	InChI=1S/C18H31N5O3/c1-5-7-9-22(10-8-6-2)11-14(24)12-23-13-19-16-15(23)17(25)21(4)18(26)20(16)3/h13-14,24H,5-12H2,1-4H3	7-(3-(Dibutylamino)-2-hydroxypropyl)theophylline	CCCCN(CCCC)CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O	1.96703792	199810	PubChem:(199810);PubChem class - safety and toxic	67108866	388.23127	590.1775	6253_sirius_6593	6593
-5506	1	1	1	1	0.21422968068002124	-139.03617749241954	0.9999999999999999	120.90272764527005	C22H26O4	[M + H]+	FPLKPCUDKVEJDK	InChI=1S/C22H26O4/c1-7-9-15-11-17(21(25-5)19(13-15)23-3)18-12-16(10-8-2)14-20(24-4)22(18)26-6/h7-8,11-14H,1-2,9-10H2,3-6H3	null	COC1=CC(=CC(=C1OC)C2=C(C(=CC(=C2)CC=C)OC)OC)CC=C	5.5999999	11121778	COCONUT:(CNP0307715);Natural Products:(UNPD65197);PubChem:(11121778);SuperNatural:(SN00348468)	3178498	355.19061	627.25	7002_sirius_7407	7407
-5507	1	1	1	1	0.2142042757558214	-157.30012458425276	0.9999999999999999	80.80679933800789	C26H45NO2	[M + H]+	XWKKMEKXAFHVNL	InChI=1S/C26H45NO2/c1-2-3-4-5-8-14-19-25(28)20-15-9-6-7-10-16-21-26(29)27-23-22-24-17-12-11-13-18-24/h11-13,17-18,25,28H,2-10,14-16,19-23H2,1H3,(H,27,29)	null	CCCCCCCCC(CCCCCCCCC(=O)NCCC1=CC=CC=C1)O	8.03283215	""	COCONUT:(CNP0241846)	2097152	404.35292	792.4958007812501	9874_sirius_10570	10570
-5508	1	1	1	1	0.21418045661850627	-199.03883510883313	0.9994974874371858	24.709779930982155	C34H48O7	[M + H]+	FNQYVUZVOMVQTN	InChI=1S/C34H48O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h16-18,21,23-24,27H,8-15,19H2,1-7H3,(H,36,37)(H,39,40)	null	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(C=CC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	6.0999999	42626673	PubChem:(42626673);PubChem class - bio and metabolites	16777218	569.34791	928.0150000000001	11692_sirius_12545	12545
-5509	1	1	1	1	0.2141345294058002	-260.3515438005483	0.9989949748743718	11.91252256534698	C16H21NO5	[M + Na]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	330.13169	481.7125	4298_sirius_4454	4454
-5510	1	1	1	1	0.2140631866843671	-441.57796008848146	0.9999999999999999	128.43822651755866	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26964	869.6220119843395	10832_sirius_11603	11603
-5511	1	1	1	1	0.21401670932364034	-238.6030263669352	0.9999999999999999	89.65709901993337	C36H44O11	[M + H]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	653.29711	1016.2265625	12901_sirius_13917	13917
-5512	1	1	1	1	0.21399719769952213	-142.5904787833826	0.9999999999999999	160.50119723290004	C18H16O4	[M + H]+	MEZXYSSUYJRMBP	InChI=1S/C18H16O4/c1-11(17(21)13-3-7-15(19)8-4-13)12(2)18(22)14-5-9-16(20)10-6-14/h3-10,19-20H,1-2H3	null	CC(=C(C)C(=O)C1=CC=C(C=C1)O)C(=O)C2=CC=C(C=C2)O	3.20000005	11197216;85431897;101356830	COCONUT:(CNP0234031);Natural Products:(UNPD1317 UNPD222614 UNPD107968);PubChem:(11197216 85431897 101356830);SuperNatural:(SN00239389)	3178498	297.11271	643.05859375	7339_sirius_7785	7785
-5513	1	1	2	2	0.2138778531631184	-54.85874139286078	0.9999999999999999	148.28211622145926	C13H22O4	[M - H2O + H]+	NIXDINZDFZJZHG	InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)	null	CCCCCCCCC(=CCC(=O)O)C(=O)O	3.79999995	71694435;121299780	COCONUT:(CNP0188501 CNP0296463);PubChem:(71694435 121299780);SuperNatural:(SN00041733);ZINC bio:(ZINC72320176);additional;Training Set	3694594	225.14875	263.6526094722748	1504_sirius_1542	1542
-5514	1	7	1	7	0.21382097298044705	-561.5852130673082	0.021105527638190954	48.815224298094236	C35H41N3O9	[M + Na]+	PBNSFPCRPHYQPU	InChI=1S/C35H41N3O9/c1-21-9-8-12-25(39)11-7-5-6-10-23-17-28(40)32(33(43)31(23)34(44)47-21)27(22-13-15-26(46-4)16-14-22)19-29(41)36-20-24-18-30(42)38(3)35(45)37(24)2/h6,10,13-18,21,27,40,43H,5,7-9,11-12,19-20H2,1-4H3,(H,36,41)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC3=CC(=O)N(C(=O)N3C)C)C4=CC=C(C=C4)OC)O	3.5	135640214	PubChem:(135640214);COCONUT:(CNP0355417)	2097154	670.27187	461.98	4034_sirius_4173	4173
-5515	1	1	1	1	0.21377606087631668	-29.291046549503026	0.9999999999999999	105.07286774149333	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19549	791.3107633587574	9875_sirius_10571	10571
-5516	1	1	1	1	0.21371874593364154	-179.32789494376203	0.9999999999999999	100.15453796362733	C36H40N2O6	[M + H]+	UUGAYUWHUOLBOI	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)33-27(10-4-3-9-25-12-15-29-31(21-25)43-23-41-29)28(34(33)36(40)38-19-7-2-8-20-38)14-11-26-13-16-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,33-34H,1-2,5-8,17-20,23-24H2	[(1S,2R,3R,4S)-2-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC=CC6=CC7=C(C=C6)OCO7	5.69999981	11319351	COCONUT:(CNP0310785);Natural Products:(UNPD68756);PubChem:(11319351);SuperNatural:(SN00364809)	3178498	597.29653	716.9702067667985	8867_sirius_9462	9462
-5517	1	1	1	1	0.21369822921954318	-271.11914561470087	0.9999999999999999	88.05387995533921	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31647	985.5470503354072	12554_sirius_13523	13523
-5518	1	1	1	1	0.21366137824126044	-214.67747650803733	0.9999999999999999	21.414774553639056	C16H19NO4	[M + Na]+	URXYIRIDLDBRPB	InChI=1S/C16H19NO4/c1-21-16(20)14-12-8-7-11(9-13(14)18)17(12)15(19)10-5-3-2-4-6-10/h2-6,11-14,18H,7-9H2,1H3	N-Benzoylnormethylecgonine	COC(=O)C1C2CCC(N2C(=O)C3=CC=CC=C3)CC1O	1.89999998	3082117;21155606	MeSH:(3082117);PubChem:(3082117 21155606);PubMed	70	312.12115	485.57775926589966	4344_sirius_4504	4504
-5519	1	1	1	1	0.21365877238731945	-423.508861877993	0.9999999999999999	45.02021094000794	C23H35NO10	[M + H]+	LBTSRSJNTNGWCF	InChI=1S/C23H35NO10/c1-11-5-6-15-12(2)20(30-17(27)8-7-16(26)24-18(13(3)25)19(28)29)31-21-23(15)14(11)9-10-22(4,32-21)33-34-23/h11-15,18,20-21,25H,5-10H2,1-4H3,(H,24,26)(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)NC(C(C)O)C(=O)O)C	1.60000002	4836086;16403047;44713122;95372219;95372220;95796316;98747746;98137993;98137995;99979409;99979413;100874067;100874073	COCONUT:(CNP0061014 CNP0386835);PubChem:(4836086 16403047 44713122 95372219 95372220 95796316 98747746 98137993 98137995 99979409 99979413 100874067 100874073);SuperNatural:(SN00109076 SN00109075 SN00112936);ZINC bio:(ZINC70697579 ZINC70697581 ZINC72332897)	3153922	486.23433	396.629375	3298_sirius_3400	3400
-5520	1	4	1	2	0.2136559796762792	-464.59339770290546	0.37035175879396987	21.13343580553765	C34H38N6O6	[M + Na]+	BCFOYBAUFXDFSJ	InChI=1S/C34H38N6O6/c1-21(41)38-27-13-9-23-16-30(44-2)33(45-3)34(46-4)32(23)25-12-14-28(29(42)17-26(25)27)36-15-5-6-31(43)39-24-10-7-22(8-11-24)18-40-20-35-19-37-40/h7-8,10-12,14,16-17,19-20,27H,5-6,9,13,15,18H2,1-4H3,(H,36,42)(H,38,41)(H,39,43)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4=CC=C(C=C4)CN5C=NC=N5)OC)OC)OC	3.64581728	91637037;110210088;124906521	PubChem:(91637037 110210088 124906521);COCONUT:(CNP0404975)	2097154	649.27353	551.71	5504_sirius_5766	5766
-5521	1	1	1	1	0.213645454823953	-144.31922256110772	0.9999999999999999	66.02801943255336	C12H18O12	[M + H3N + H]+	UYTPBPZCVWGZDP	InChI=1S/C12H18O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h2-8,11-16,21H,1H2,(H,17,18)(H,19,20)	(2S,3R,4R,5R,6S)-3-[(2S,3R,4S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid	C1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)O)O)O)O)O	-3.79999995	5288777;16040295;25113612	PubChem:(5288777 16040295 25113612);KEGG Mine;PubChem class - bio and metabolites	8606711810	372.11439	69.05375000000001	340_sirius_348	348
-5522	1	1	1	1	0.21364212498550106	-280.9983911396806	0.9999999999999999	39.919958468316224	C18H21NO7	[M + Na]+	LPZZSIWYPLGRQU	InChI=1S/C18H21NO7/c1-2-6-14(20)24-10-13-15(21)16(22)17(23)18(26-13)25-12(9-19)11-7-4-3-5-8-11/h2-8,12-13,15-18,21-23H,10H2,1H3	null	CC=CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)O)O)O	0.300000012	101634631	COCONUT:(CNP0326569);Natural Products:(UNPD89670);PubChem:(101634631)	2129922	386.12174	462.6764208984375	4046_sirius_4185	4185
-5523	1	1	1	1	0.21361607750589315	-48.54562458990226	0.9999999999999999	118.97488816651776	C21H24O4	[M + H]+	NOCFZVAZFGCLEH	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3	(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC	4.80000019	21722968	COCONUT:(CNP0303420);Natural Products:(UNPD59870);PubChem:(21722968);SuperNatural:(SN00158351)	3178498	341.17487	744.3375000000001	9273_sirius_9912	9912
-5524	1	1	1	1	0.21358676121093653	-571.9871100883353	0.9939698492462312	60.726006624678234	C25H32ClN3O6	[M + H]+	BWQBVERLSFLSCN	InChI=1S/C25H32ClN3O6/c1-14-11-16(27-9-10-28-24(32)29-15-7-5-4-6-8-15)12-19(30)25(14)23(31)20-17(33-2)13-18(34-3)21(26)22(20)35-25/h12-15,27H,4-11H2,1-3H3,(H2,28,29,32)	null	CC1CC(=CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCNC(=O)NC4CCCCC4	3.9000001	127252541	PubChem:(127252541);COCONUT:(CNP0329919)	2097154	506.20528	817.8175	10159_sirius_10883	10883
-5525	1	1	1	1	0.2135861221876672	-194.0974947319872	0.9994974874371858	48.513620413702625	C19H23NO4	[M + Na]+	KEJODKYTBSFQKS	InChI=1S/C19H23NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-14,18,22H,4-5,7-9H2,1-2H3	(5alpha,6alpha)-4,5-Epoxy-6-hydroxy-17-methylmorphinan-3-yl acetate	CC(=O)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(CC5)O)C=C1	1.89999998	14084752;14084753	PubChem:(14084752 14084753);NORMAN:(NS00034012)	262146	352.15233	586.284375	6154_sirius_6487	6487
-5526	1	1	1	1	0.2135525214016427	-38.20971064553383	0.9999999999999999	72.8293755103681	C28H32O15	[M + Na]+	GHHBRJNUNAWXEV	InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3	6,8-Di-C-glucopyranosylgenkwanin	COC1=C(C(=C2C(=O)C=C(OC2=C1C3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O	-1.89999998	14583627;44258334;44258338;102147928;131752186	COCONUT:(CNP0119429);HMDB:(37414);KNApSAcK:(6283);Natural Products:(UNPD83028);PubChem:(14583627 44258334 44258338 102147928 131752186);SuperNatural:(SN00363266);PubChem class - bio and metabolites;KEGG Mine	8609890330	631.16391	305.70375	2155_sirius_2212	2212
-5527	1	1	1	1	0.2135178662258453	-112.59431853633545	0.9999999999999999	39.15957942813899	C17H19NO5	[M - H2O + H]+	BQYHECHXLBBJKB	InChI=1S/C17H19NO5/c1-20-13-7-5-12(6-8-13)18-17(19)11-9-14(21-2)16(23-4)15(10-11)22-3/h5-10H,1-4H3,(H,18,19)	Oprea1_646696	COC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.5999999	364715	PubChem class - safety and toxic;PubChem:(364715);PubMed	67108930	300.1233	529.27609375	5038_sirius_5252	5252
-5528	1	1	1	1	0.2135141126216041	-152.82589645755223	0.9999999999999999	15.70784916089633	C16H21NO3	[M + Na]+	RDNRIBOBEOTFJG	InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3	(2E)-3-(3,4-dimethoxyphenyl)-1-piperidylprop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC	2.5999999	2327270;5172570	COCONUT:(CNP0189501);PubChem:(2327270 5172570);PubMed	2097218	298.14191	515.2386596679687	4773_sirius_4969	4969
-5529	1	1	1	1	0.21351224003735314	-1.428694559341781	0.9999999999999999	6087.760627909214	C39H74NO8P	[M + H]+	XEPGAKWBGZDKCZ	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	9.69999981	52924895;101750693;134778210	COCONUT:(CNP0345082);HMDB:(9088);PubChem:(52924895 101750693 134778210);SuperNatural:(SN00218901);PubChem class - bio and metabolites;Lipid:(PE(18:2_16:0))	4314890250	716.52243	954.8100457000733	12157_sirius_13061	13061
-5530	1	1	1	1	0.21339327066488	-121.12191270704207	0.9999999999999999	50.79887000160889	C22H20N2O4	[M + H]+	BTEAFZRBSOWUOB	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)	Ambcb5181399	COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC	3.5	248372	PubChem class - safety and toxic;PubChem:(248372);PubMed	67108930	377.15034	560.25103515625	5655_sirius_5932	5932
-5531	1	1	1	1	0.2133919838704808	-426.7504287467676	0.9994974874371858	53.19001722357726	C31H36N2O10	[M + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	597.2455	536.6746875	5212_sirius_5440	5440
-5532	1	1	1	1	0.21334572967521043	-253.39682262526716	0.9999999999999999	88.3683899272198	C24H31NO4	[M + H]+	AGIYXPDLWJRDFS	InChI=1S/C24H31NO4/c1-23(2)16-24(11-13-29-23,19-6-4-5-7-20(19)26-3)10-12-25-15-18-8-9-21-22(14-18)28-17-27-21/h4-9,14,25H,10-13,15-17H2,1-3H3	1,3-benzodioxol-5-ylmethyl-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]azanium	CC1(CC(CCO1)(CCNCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4OC)C	4.0999999	3538752;2937802;7079382;7079383;7079384;7079385	COCONUT:(CNP0068985 CNP0341645);PubChem:(3538752 2937802 7079382 7079383 7079384 7079385);SuperNatural:(SN00069319 SN00069320);ZINC bio:(ZINC04029732 ZINC04029733)	3153922	398.23291	607.4825000000001	6565_sirius_6932	6932
-5533	1	2	1	2	0.2133284431107119	-519.1600123461191	0.11356783919597992	27.270146442467173	C33H40N8O2	[M + H]+	DHKBTAOKHPQHKT	InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)	null	CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC)C	5.0	44537856	MeSH:(44537856);PubChem:(44537856);PubMed;PubChem class - bio and metabolites	16777286	581.33429	378.32875	3076_sirius_3165	3165
-5534	1	1	3	3	0.21332251905963145	-79.84434655110988	0.9989949748743717	112.00719316909793	C23H30O8	[M + H3N + H]+	QHYPOKHWZKVCEW	InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3	2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC	2.79999995	14018328;131753104	COCONUT:(CNP0196275);HMDB:(41311);KNApSAcK:(24158);Natural Products:(UNPD64086 UNPD96021);PubChem:(14018328 131753104);SuperNatural:(SN00313626 SN00319960);PubChem class - bio and metabolites	19955738	452.22841	584.1159619140625	6102_sirius_6432	6432
-5535	1	1	1	1	0.21330858426930616	-40.979426951985936	0.9999999999999999	121.9242926049334	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17982	878.28375	10944_sirius_11719	11719
-5536	1	1	1	1	0.21328860128377766	-265.40708533782686	0.9994974874371858	53.79580774896385	C36H44O10	[M + H]+	OJGIDFVKZKCNNP	InChI=1S/C36H44O10/c1-8-20(2)31(39)43-25-19-21(3)36-28(38)26(34(5,6)46-36)27(44-32(40)23-15-11-9-12-16-23)30(35(36,7)29(25)42-22(4)37)45-33(41)24-17-13-10-14-18-24/h9-18,20-21,25-30,38H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C	5.9000001	101032510;102157962	COCONUT:(CNP0247166);Natural Products:(UNPD108733);PubChem:(101032510 102157962);SuperNatural:(SN00299831)	3178498	637.30201	972.67875	12383_sirius_13313	13313
-5537	1	1	1	1	0.21324554081528727	-414.175294860921	0.9949748743718592	38.61248744098569	C34H42N2O6	[M + H]+	MYKURCFTIZBVPS	InChI=1S/C34H42N2O6/c1-6-21-20-35-11-9-22-16-30(38-2)32(40-4)18-25(22)27(35)14-24(21)15-28-26-19-33(41-5)31(39-3)17-23(26)10-12-36(28)34(37)29-8-7-13-42-29/h7-8,13,16-19,21,24,27-28H,6,9-12,14-15,20H2,1-5H3	[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=CO6)OC)OC)OC)OC	5.69999981	1774306;1774307;3834467;6352136;95050007;95050008;99843564;124835926	COCONUT:(CNP0065118 CNP0338302);PubChem:(1774306 1774307 3834467 6352136 95050007 95050008 99843564 124835926);SuperNatural:(SN00105382 SN00105381);PubMed;ZINC bio:(ZINC64373444 ZINC64373446)	3153986	575.31196	626.1375	6971_sirius_7375	7375
-5538	1	1	1	1	0.21322111368424843	-13.525429403540038	0.9999999999999999	35.846180726719595	C42H78NO8P	[M + H]+	KBHCBANQRIOXLD	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,40H,6-12,17-18,21-39H2,1-5H3/p+1	Phosphatidylcholine(14:1/20:2)	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC[N+](C)(C)C	12.1000004	52922280;52922281;134743107;134743108;138191685;138191686	COCONUT:(CNP0103617);HMDB:(7913);PubChem:(52922280 52922281 134743107 134743108 138191685 138191686);CHEBI:(88918);PubChem class - bio and metabolites;YMDB:(1834);Lipid:(PC 34:3)	4313907242	756.55432	935.479729050401	11802_sirius_12665	12665
-5539	1	2	1	2	0.21322027553152084	-301.80225773153694	0.045226130653266326	35.10752326097457	C21H23N5O4	[M + H]+	FUPDULJPZHOYCR	InChI=1S/C21H23N5O4/c1-16(2)21(27)30-15-14-25(13-3-12-22)19-8-4-17(5-9-19)23-24-18-6-10-20(11-7-18)26(28)29/h4-11,16H,3,13-15H2,1-2H3	2-((2-Cyanoethyl)(4-((4-nitrophenyl)azo)phenyl)amino)ethyl isobutyrate	CC(C)C(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]	4.30000019	173488	PubChem:(173488);NORMAN:(NS00059821)	262146	410.1818	435.937421875	3668_sirius_3786	3786
-5540	1	1	1	1	0.21317792593191215	-448.30868012866046	0.9999999999999999	104.00117456031504	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26989	887.0742834472655	11037_sirius_11819	11819
-5541	1	1	1	1	0.21311344716776975	-78.59333004403064	0.9999999999999999	125.89963430616294	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.1175	633.2607383680343	7158_sirius_7578	7578
-5542	1	4	1	1	0.21306446628437273	-852.1429791861852	0.9999999999999999	47.331952299485444	C37H38N2O9	[M + H]+	SBTPTWJZCBLFDH	InChI=1S/C37H38N2O9/c1-20(42)45-17-28-26-4-5-27-33-24(11-25(43)13-31(33)47-19-41)15-37(9-8-21(14-37)10-22-2-7-32(38)39-16-22)34(27)36(26)48-35(28)23-3-6-29(44)30(12-23)46-18-40/h2-7,11-13,16,21,28,35,40-41,43-44H,8-10,14-15,17-19H2,1H3,(H2,38,39)/p+1	null	CC(=O)OCC1C(OC2=C1C=CC3=C2C4(CCC(C4)CC5=C[NH+]=C(C=C5)N)CC6=C3C(=CC(=C6)O)OCO)C7=CC(=C(C=C7)O)OCO	0.0	""	COCONUT:(CNP0008418 CNP0094966);SuperNatural:(SN00171569)	3145728	655.26518	395.71	3285_sirius_3387	3387
-5543	1	1	1	1	0.21301445591504214	-171.64992696651674	0.9999999999999999	172.07612457218164	C15H21NO	[M + H]+	YDIIDRWHPFMLGR	InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3	alpha-PVP	CCCC(C(=O)C1=CC=CC=C1)N2CCCC2	3.4000001	11148955;71315754;86310956;86310958	NORMAN:(NS00017263);PubChem:(11148955 71315754 86310956 86310958);additional;MeSH:(11148955);Training Set;PubMed	802886	232.16991	669.5836132812501	7811_sirius_8289	8289
-5544	1	1	1	1	0.2129688521338494	-224.71009228704693	0.9999999999999999	50.2683217429482	C15H25NO2	[M - H2O + H]+	HVQRHJSURJCJCC	InChI=1S/C15H25NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-16-14(2)17/h3-6H,7-13H2,1-2H3,(H,16,17)	null	CC=CC=CCCCCCCC(=O)CNC(=O)C	3.20000005	122372539	PubChem:(122372539);COCONUT:(CNP0355972)	2097154	234.18565	473.03999999999996	4187_sirius_4336	4336
-5545	1	1	1	1	0.21282724309671955	-187.22574899616242	0.9999999999999999	59.81832299948277	C13H15NO5	[M + H]+	PTSRBZOZSRJCKX	InChI=1S/C13H15NO5/c15-11(8-9-4-2-1-3-5-9)14-10(13(18)19)6-7-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)	N-(Phenylacetyl)glutamic acid	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)O)C(=O)O	0.600000024	561868;11579826;19350015;73903962;134067925	COCONUT:(CNP0084102);HMDB:(59772);PubChem:(561868 11579826 19350015 73903962 134067925);CHEBI:(89860);PubMed;KEGG Mine	8592031850	266.10279	235.89249999999998	1192_sirius_1223	1223
-5546	1	1	1	1	0.21281322738947442	-79.03611575545231	0.9442211055276382	43.56948493031203	C17H22O10	[M + H3N + H]+	GDTIHSGWOXTZSM	InChI=1S/C17H22O10/c1-7(18)3-4-8-5-9(25-2)11(19)10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h5-6,12-15,17,19-22H,3-4H2,1-2H3,(H,23,24)	null	CC(=O)CCC1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)OC	-0.5	131839212	HMDB:(135706);PubChem:(131839212);PubChem class - bio and metabolites	16777226	404.15582	303.82649688720704	2119_sirius_2176	2176
-5547	1	1	1	1	0.2127974353255544	-25.961780083724324	0.9999999999999999	44.075635566918976	C22H28O7	[M + Na]+	JJVOBQHHQSQIMW	InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3	4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770235;24066897;25751146;25751147	COCONUT:(CNP0305286);HMDB:(39349);Natural Products:(UNPD62175);PubChem:(21770235 24066897 25751146 25751147);SuperNatural:(SN00036559 SN00036561 SN00036560 SN00036562);ZINC bio:(ZINC13311404 ZINC13311406 ZINC13311408 ZINC13311410);PubChem class - bio and metabolites;PubMed	19963978	427.17367	624.635	6926_sirius_7322	7322
-5548	1	2	1	1	0.21278020292271593	-19.71781822591052	0.9999999999999999	80.98300518450641	C20H30O11	[M + H]+	BMZAMCOQJLZXCY	InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)O)O)O)O)O	-1.5	129626611;131752590	COCONUT:(CNP0081828);HMDB:(39253);PubChem:(129626611 131752590);CHEBI:(134473);PubChem class - bio and metabolites	18874410	447.18683	220.54812499999997	1030_sirius_1059	1059
-5549	1	1	1	1	0.21275346187307015	-40.12653262816234	0.9999999999999999	127.46205890027761	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17987	739.5948157074813	9228_sirius_9863	9863
-5550	1	1	1	1	0.21274481962628347	-127.26676475106996	0.9999999999999999	51.209993482740515	C15H19NO4	[M + Na]+	GROWANOZUCHFOI	InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17)	null	CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2	2.70000005	10492770	COCONUT:(CNP0288099);Natural Products:(UNPD157338);PubChem:(10492770);SuperNatural:(SN00226175)	3178498	300.12124	349.82852539062503	2751_sirius_2831	2831
-5551	1	1	1	1	0.21273738418545227	-379.9720995120897	0.9999999999999999	78.26882202764848	C30H46N2O3	[M + H]+	MQDDJIPAADLFAB	InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35)	null	CC(CCC(=O)NCC1=CC=CC=N1)C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C	5.0999999	71692286	COCONUT:(CNP0399794);PubChem:(71692286);SuperNatural:(SN00112643);ZINC bio:(ZINC72326094)	3153922	483.35818	953.371875	12092_sirius_12989	12989
-5552	1	1	1	1	0.21267344707829705	-6.422287256287188	0.054271356783919596	55.25724607211747	C26H34O11	[M + H3N + H]+	BUQQDANPHQFSEK	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3	null	COC1=C(C=C2C(C(C(CC2=C1)COC3C(C(C(C(O3)CO)O)O)O)CO)C4=CC(=C(C=C4)O)OC)O	0.5	10625849;85210374;101138946;101138947	COCONUT:(CNP0249860);HMDB:(32907);KNApSAcK:(32565);Natural Products:(UNPD179509 UNPD46132);PubChem:(10625849 85210374 101138946 101138947);SuperNatural:(SN00039972 SN00364630);ZINC bio:(ZINC67903627);additional;PubChem class - bio and metabolites	20488218	540.24471	309.14750000000004	2195_sirius_2252	2252
-5553	1	1	1	1	0.21255571388358185	-3.2660776697419953	0.9999999999999999	125.3487111604471	C41H72NO8P	[M + H]+	ZOXULAUECYWFFP	InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39H,3-5,7,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Phophatidylethanolamine(18:2n6/18:3n3)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC	8.5	14945783;52924366;54558563;102514909;134784970	COCONUT:(CNP0276916);HMDB:(9095);PubChem:(14945783 52924366 54558563 102514909 134784970);SuperNatural:(SN00218908);PubChem class - bio and metabolites;Biocyc:(CPD-8296);Lipid:(PE 36:5)	4314892298	738.50743	887.4400241088863	11071_sirius_11856	11856
-5554	1	1	1	1	0.21254241113566946	-287.1689141876465	0.9999999999999999	87.73942844030137	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26009	630.27390625	7042_sirius_7449	7449
-5555	1	1	1	1	0.21253095419245385	-164.4062730290281	0.9999999999999999	48.23755884098064	C26H42O6	[M + H]+	FFXRVNISBUZZCW	InChI=1S/C26H42O6/c1-6-8-9-11-21(10-7-2)16-24(32-20(4)28)18-23(31-19(3)27)14-12-22-13-15-25(29)26(17-22)30-5/h13,15,17,21,23-24,29H,6-12,14,16,18H2,1-5H3	null	CCCCCC(CCC)CC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C	6.76969004	""	COCONUT:(CNP0307350);SuperNatural:(SN00175269)	3145728	451.30613	672.013125	7921_sirius_8414	8414
-5556	1	2	1	3	0.21252190980967198	-387.2836862943357	0.29849246231155785	36.18321782133745	C29H30N6O6	[M + H]+	UQGKUQLKSCSZGY	InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)	Benevas	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O	3.79999995	130881;25207771;25216928;25216930;25216932;25217053;25217168;25217283;25217284;25217394;25217395;58488485	NORMAN:(NS00008255);COCONUT;PubChem:(130881 25207771 25216928 25216930 25216932 25217053 25217168 25217283 25217284 25217394 25217395 58488485);CHEBI:(31932);additional;PubChem class - bio and metabolites;MeSH:(130881);PubMed;PubChem class - drug	53215334	559.22949	442.53980808505787	3813_sirius_3938	3938
-5557	1	1	1	1	0.21247219190538139	-183.84785468355426	0.9999999999999999	64.42284467064255	C17H20N2O3	[M + H]+	PPSSZWOYSHYRJP	InChI=1S/C17H20N2O3/c1-21-15-7-3-13(4-8-15)11-18-17(20)19-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,20)	1,3-bis(4-methoxybenzyl)urea	COC1=CC=C(C=C1)CNC(=O)NCC2=CC=C(C=C2)OC	2.29999995	268493	COCONUT:(CNP0370897);Natural Products:(UNPD22943);PubChem:(268493);SuperNatural:(SN00321057);ZINC bio:(ZINC01700907)	3186690	301.15547	434.45814453125	3661_sirius_3779	3779
-5558	1	1	1	1	0.2124205605824625	-1.7288352091706265	0.9999999999999999	5087.253322602503	C39H74NO8P	[M + H]+	RXKSKZZAOIRFLK	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,37H,3-10,12,14-15,18-36,40H2,1-2H3,(H,43,44)	Phophatidylethanolamine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC	9.69999981	52924121;134765531;138257376	COCONUT:(CNP0159059);HMDB:(8835);PubChem:(52924121 134765531 138257376);SuperNatural:(SN00218651);PubChem class - bio and metabolites;Lipid:(PE(18:2_16:0))	4314890250	716.52253	929.1658203126512	11664_sirius_12515	12515
-5559	1	1	1	1	0.21240056317143582	-1.5957676015846736	0.9999999999999999	6078.098059383667	C39H74NO8P	[M + H]+	RXKSKZZAOIRFLK	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,37H,3-10,12,14-15,18-36,40H2,1-2H3,(H,43,44)	Phophatidylethanolamine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC	9.69999981	52924121;134765531;138257376	COCONUT:(CNP0159059);HMDB:(8835);PubChem:(52924121 134765531 138257376);SuperNatural:(SN00218651);PubChem class - bio and metabolites;Lipid:(PE(18:2_16:0))	4314890250	716.52248	936.829888907522	11814_sirius_12680	12680
-5560	1	1	1	1	0.21236936414304874	-27.72471319173547	0.9999999999999999	288.0887266768007	C18H28O3	[M + H]+	ACHDMUPTZYZIGR	InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)	9-Oxo-10,12,15-odta	CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O	4.5999999	3017510;6365597;11380794	COCONUT:(CNP0256961);Natural Products:(UNPD131773);PubChem:(3017510 6365597 11380794);CHEBI:(142251);additional;MeSH:(6365597);Training Set;PubMed;KEGG Mine	8592605286	293.21172	679.92625	8110_sirius_8628	8628
-5561	1	1	1	1	0.21236590367279407	-293.6575890130487	0.9934673366834171	53.918563480326206	C24H29NO11	[M + H]+	DLONNWAREBRMAX	InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(9-25-8-12)21(30)32-2)16(22(31)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3	null	COC(=O)C1=CN=CC(=C1)C=CC2C(C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)C=C	0.0	101792584;102364530	COCONUT:(CNP0125292);Natural Products:(UNPD215490);PubChem:(101792584 102364530)	2129922	508.18194	316.92023437499995	2300_sirius_2366	2366
-5562	1	1	3	3	0.21220292267400565	-132.21232520499174	0.9999999999999999	73.06753406853122	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13299	738.69208984375	9202_sirius_9832	9832
-5563	1	1	2	2	0.21218211465279932	-58.762794884008855	0.9999999999999999	179.42809629043657	C20H20O5	[M + H]+	QFUXQRHAJWXPGP	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3	(+)-zuonin A	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	4.0999999	234441;338287;442873;12310040;12310041;11175182;51381166;51406927;51406928;102004863;101415308	COCONUT:(CNP0253717);KNApSAcK:(2605);Natural Products:(UNPD165210 UNPD120881 UNPD9422 UNPD47588 UNPD112369 UNPD153642 UNPD60334);PubChem:(234441 338287 442873 12310040 12310041 11175182 51381166 51406927 51406928 102004863 101415308);SuperNatural:(SN00156197 SN00011389 SN00237407 SN00002443 SN00011388 SN00270651 SN00157228 SN00011387);CHEBI:(24);ZINC bio:(ZINC01666393 ZINC04777667 ZINC04777668 ZINC04777669);MeSH:(338287);KEGG:(C10616);PubMed	3187062	341.13978	780.37	9749_sirius_10433	10433
-5564	1	1	1	1	0.21212830282793838	-325.68381581749276	0.9999999999999999	89.36942977849993	C24H35NO8	[M + H]+	KQTVTDLKTVBXRO	InChI=1S/C24H35NO8/c1-24(2,3)25-12-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)13-31-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-8,10-11,15,18-21,23,25-28H,4-5,9,12-13H2,1-3H3,(H,29,30)	null	CC(C)(C)NCC(COC1=CC=CC=C1C2=CCCC2)OC3C(C(C(C(O3)C(=O)O)O)O)O	1.75273609	""	COCONUT:(CNP0309380);Natural Products:(UNPD67048);SuperNatural:(SN00266385)	3178496	466.24442	228.846875	1106_sirius_1136	1136
-5565	1	1	1	1	0.2120394324918421	-415.01965719073524	0.9999999999999999	48.86600820916304	C33H31NO6	[M + H]+	YNZPZSLIJWSDSO	InChI=1S/C33H31NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-18,20,30,35H,2-3,19,21-22H2,1H3	4-[(4-butoxyphenyl)carbonyl]-1-(2-furylmethyl)-3-hydroxy-5-[4-(phenylmethoxy)p henyl]-3-pyrrolin-2-one	CCCCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)OCC5=CC=CC=C5)O	6.19999981	3434986;5825349;16429110;98128753;98128754	PubChem:(3434986 5825349 16429110 98128753 98128754);PubChem class - safety and toxic	67108866	538.22315	806.5178125	10024_sirius_10736	10736
-5566	1	1	1	1	0.2120388369106814	-328.0160374344312	0.0	63.718094027429856	C27H33NO5	[M + H]+	JIHQTDJLIZESBR	InChI=1S/C27H33NO5/c1-31-22-10-5-4-8-20(22)26-21-9-6-7-15-27(21,30)16-17-28(26)25(29)14-12-19-11-13-23(32-2)24(18-19)33-3/h4-5,8,10-14,18,21,26,30H,6-7,9,15-17H2,1-3H3	1-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCC3(CCCCC3C2C4=CC=CC=C4OC)O)OC	4.19999981	4834207;6573177;16402175;71964021;124358184;124358185;129894533	COCONUT:(CNP0129643);PubChem:(4834207 6573177 16402175 71964021 124358184 124358185 129894533);SuperNatural:(SN00088330);ZINC bio:(ZINC12874727)	3153922	452.24381	887.7196875	11055_sirius_11839	11839
-5567	1	1	1	1	0.21200248607167063	-326.87110505737724	0.9999999999999999	55.79859222915735	C26H29NO4	[M + H]+	LPSVLNYJYKVSKK	InChI=1S/C26H29NO4/c1-28-24-13-20(9-10-23(24)31-18-19-7-5-4-6-8-19)16-27-12-11-21-14-25(29-2)26(30-3)15-22(21)17-27/h4-10,13-15H,11-12,16-18H2,1-3H3	Oprea1_596070	COC1=C(C=C2CN(CCC2=C1)CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)OC	4.69999981	1376207;4043778	COCONUT:(CNP0119118 CNP0151713);PubChem:(1376207 4043778);SuperNatural:(SN00049493);PubMed;ZINC bio:(ZINC01226101)	3153986	420.21798	756.816875	9457_sirius_10115	10115
-5568	1	1	1	1	0.2119777005778445	-1.6374831458721528	0.9999999999999999	6080.6831919130545	C39H74NO8P	[M + H]+	RXKSKZZAOIRFLK	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,37H,3-10,12,14-15,18-36,40H2,1-2H3,(H,43,44)	Phophatidylethanolamine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC	9.69999981	52924121;134765531;138257376	COCONUT:(CNP0159059);HMDB:(8835);PubChem:(52924121 134765531 138257376);SuperNatural:(SN00218651);PubChem class - bio and metabolites;Lipid:(PE(18:2_16:0))	4314890250	716.52249	943.6800151231882	11935_sirius_12812	12812
-5569	1	1	1	1	0.21196718133079498	-19.919873779188833	0.9999999999999999	87.76752315191142	C27H30O14	[M + Na]+	SLVXPCHHHTVCHF	InChI=1S/C27H30O14/c28-7-12-17(31)21(35)23(37)26(40-12)15-19(33)14-10(30)6-11(9-4-2-1-3-5-9)39-25(14)16(20(15)34)27-24(38)22(36)18(32)13(8-29)41-27/h1-6,12-13,17-18,21-24,26-29,31-38H,7-8H2	null	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	-1.89999998	44715503;102275667	COCONUT:(CNP0269376);HMDB:(127064);Natural Products:(UNPD31912);PubChem:(44715503 102275667);SuperNatural:(SN00039826 SN00039829 SN00039828 SN00039827);ZINC bio:(ZINC67903206 ZINC67903208 ZINC67903210 ZINC67903212);additional;PubChem class - bio and metabolites;Training Set	20504586	601.15364	334.593203125	2551_sirius_2628	2628
-5570	1	1	1	1	0.21193833725469827	-181.297415308057	0.9999999999999999	101.18287759125656	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31067	979.3509842395783	12459_sirius_13403	13403
-5571	1	1	1	1	0.2119108029603743	-93.2805375414018	0.9999999999999999	42.16848441888995	C15H16O10	[M + H]+	VMGJMCCDXJNCOK	InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)	null	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	-0.400000006	22482505;67202929;131753189	COCONUT:(CNP0156516);HMDB:(41709 124959 127961);PubChem:(22482505 67202929 131753189);KEGG Mine;PubChem class - bio and metabolites	8608808970	357.08195	193.4	776_sirius_796	796
-5572	1	1	1	7	0.21190831015147402	-552.504965686162	0.49246231155778897	40.94276377430431	C37H40N2O9	[M + Na]+	QUUGPBUQRSHHLR	InChI=1S/C37H40N2O9/c1-44-27-10-7-23(8-11-27)13-14-47-32-12-9-25(16-33(32)45-2)29(18-35(42)46-3)37-36(43)31(40)17-28(48-37)22-38-19-24-15-26(21-38)30-5-4-6-34(41)39(30)20-24/h4-12,16-17,24,26,29,43H,13-15,18-22H2,1-3H3	null	COC1=CC=C(C=C1)CCOC2=C(C=C(C=C2)C(CC(=O)OC)C3=C(C(=O)C=C(O3)CN4CC5CC(C4)C6=CC=CC(=O)N6C5)O)OC	3.5999999	100000700;100000705;100623872;100623890;102564725	PubChem:(100000700 100000705 100623872 100623890 102564725);COCONUT:(CNP0120955)	2097154	679.26283	536.6325	5209_sirius_5437	5437
-5573	1	1	1	1	0.21189205963123062	-12.713707424908433	0.9999999999999999	73.56462363965734	C27H30O15	[M + H]+	FYTOTHFWELWOCG	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2	Flavosativaside	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-1.39999998	5280641;14427440;44257704;44257714;46931103;95224198;95224199;95224200;95224201;101740946;124903475;124903476;124462722;124462723	SuperNatural:(SN00040188 SN00397785 SN00303934 SN00040190 SN00040191 SN00040189 SN00317661);ZINC bio:(ZINC67910776 ZINC67910778 ZINC67910780 ZINC67910783);additional;Plantcyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE);COCONUT:(CNP0177349);KNApSAcK:(6392);Natural Products:(UNPD98614 UNPD66995 UNPD122657);PubChem:(5280641 14427440 44257704 44257714 46931103 95224198 95224199 95224200 95224201 101740946 124903475 124903476 124462722 124462723);CHEBI:(57842 16631);PubChem class - bio and metabolites;KEGG:(C04024);Training Set;Biocyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE)	20638002	595.1665	252.963623046875	1356_sirius_1390	1390
-5574	1	1	1	1	0.2118814281572235	-457.38135142089266	0.9999999999999999	122.78537489510286	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.27	841.89375	10440_sirius_11183	11183
-5575	1	1	1	1	0.21188124887472237	-321.9669750315151	0.9999999999999999	85.49747098983048	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.3158	970.27375	12343_sirius_13267	13267
-5576	1	1	1	1	0.21187915474884073	-462.4097866181723	0.6884422110552764	40.417834930026984	C31H38N2O9	[M + H]+	BNCMOHQYULCICF	InChI=1S/C31H38N2O9/c1-36-20-41-28-18-24(38-3)10-12-26(28)30(34)32-15-5-17-40-23-8-6-22(7-9-23)14-16-33-31(35)27-13-11-25(39-4)19-29(27)42-21-37-2/h6-13,18-19H,5,14-17,20-21H2,1-4H3,(H,32,34)(H,33,35)	4-methoxy-2-(methoxymethoxy)-N-[3-[4-[2-[[4-methoxy-2-(methoxymethoxy)benzoyl]amino]ethyl]phenoxy]propyl]benzamide	COCOC1=C(C=CC(=C1)OC)C(=O)NCCCOC2=CC=C(C=C2)CCNC(=O)C3=C(C=C(C=C3)OC)OCOC	4.19999981	17747558	MeSH:(17747558);PubChem:(17747558);PubMed	70	583.26604	530.81875	5095_sirius_5314	5314
-5577	1	1	1	1	0.21186685296775298	-219.93110897426834	0.9999999999999999	159.01260819692365	C22H25NO4	[M + H]+	SOISBULZSMXAEP	InChI=1S/C22H25NO4/c1-25-20-12-16-7-9-23(14-18(16)13-21(20)26-2)22(24)6-4-15-3-5-19-17(11-15)8-10-27-19/h3,5,11-13H,4,6-10,14H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)C(=O)CCC3=CC4=C(C=C3)OCC4)OC	3.0999999	71754696	COCONUT:(CNP0400804);PubChem:(71754696);SuperNatural:(SN00115435)	3145730	368.18609	734.8175	9152_sirius_9777	9777
-5578	1	1	1	1	0.2118272970380097	-208.5401571218337	0.9999999999999999	70.83879783610615	C22H34O11	[M + H]+	CANZVHSCRTTZLU	InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3	null	CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-0.498815358	101203408	COCONUT:(CNP0202199);Natural Products:(UNPD39316 UNPD196329);PubChem:(101203408);SuperNatural:(SN00359400 SN00241914)	3178498	475.21812	347.9095480728149	2735_sirius_2815	2815
-5579	1	1	1	1	0.21179256297533045	-139.4050077582039	0.9999999999999999	80.69175149086276	C25H38O6	[M - H2O + H]+	IRHJCFCBUBTOMP	InChI=1S/C25H38O6/c1-18(2)20(4)13-14-24(25(28)29)12-8-11-23(17-31-22(6)27)10-7-9-19(3)15-16-30-21(5)26/h10,12,15,18H,4,7-9,11,13-14,16-17H2,1-3,5-6H3,(H,28,29)	null	CC(C)C(=C)CCC(=CCCC(=CCCC(=CCOC(=O)C)C)COC(=O)C)C(=O)O	5.36073017	""	COCONUT:(CNP0264544);KNApSAcK:(22146);Natural Products:(UNPD110952);SuperNatural:(SN00380634)	3178512	417.26437	665.2172924804688	7704_sirius_8171	8171
-5580	1	1	1	1	0.21176547995245945	-27.37949108387117	0.9999999999999999	180.58326087674305	C12H16O3	[M + H]+	RKFAZBXYICVSKP	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	Asarone	CC=CC1=CC(=C(C=C1OC)OC)OC	2.79220057	17903;636822;5281758	HMDB:(31469);PubChem class - food;SuperNatural:(SN00020233 SN00000419);ZINC bio:(ZINC00056550 ZINC13424754);additional;HSDB:(2883-98-9);MeSH:(17903 636822 5281758);PubMed;NORMAN:(NS00018012);COCONUT:(CNP0204500);KNApSAcK:(42219);Natural Products:(UNPD222615 UNPD125270 UNPD161136);PubChem:(17903 636822 5281758);CHEBI:(78309 68146 78308 10353);PubChem class - bio and metabolites;KEGG:(C10430 C17846);PubChem class - safety and toxic;Training Set;PubChem class - drug	255648638	209.11754	621.6248458862306	6854_sirius_7246	7246
-5581	1	2	1	2	0.21172771455622125	-182.015905662667	0.9884422110552766	5.621499077603956	C18H21NO3	[M + K]+	RWRIQZCHDOHKQZ	InChI=1S/C18H21NO3/c1-3-22-17-7-5-4-6-16(17)19-18(20)13-10-14-8-11-15(21-2)12-9-14/h4-9,11-12H,3,10,13H2,1-2H3,(H,19,20)	Oprea1_577777	CCOC1=CC=CC=C1NC(=O)CCC2=CC=C(C=C2)OC	3.93396163	887669	PubChem:(887669);PubChem class - safety and toxic	67108866	338.11587	923.78	11599_sirius_12446	12446
-5582	1	1	1	2	0.21172558991212523	-809.6681257782974	0.9748743718592967	92.67717998228615	C35H42N4O10	[M + H]+	INOJDBSSBUQCKE	InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)	null	CC1=C(C(=O)NC1CC2=C(C(=C(N2)C3C(C(=O)C4=C3NC(=C4C)CC5=C(C(=C(N5)C=O)C)CCO)C(=O)OC)CCC(=O)O)C)C(CO)O	0.600000024	15088501;132486834	COCONUT:(CNP0302384);HMDB:(39005);Natural Products:(UNPD155777 UNPD586);PubChem:(15088501 132486834);PubChem class - bio and metabolites	18907146	679.29836	409.74875	3425_sirius_3538	3538
-5583	1	1	1	1	0.21169430664117797	-123.85431510837915	0.9999999999999999	21.988920427891486	C17H30O8	[M + Na]+	JYRHXVRNJRAAQM	InChI=1S/C17H30O8/c1-10(6-4-3-5-7-11(2)19)8-13(20)25-17-16(23)15(22)14(21)12(9-18)24-17/h8,11-12,14-19,21-23H,3-7,9H2,1-2H3	null	CC(CCCCCC(=CC(=O)OC1C(C(C(C(O1)CO)O)O)O)C)O	0.899999976	102367925	PubChem:(102367925);COCONUT:(CNP0356413)	2097154	385.18437	312.12507812499996	2243_sirius_2302	2302
-5584	1	1	1	1	0.21159180611778539	-3.7288172480519663	0.9999999999999999	8060.296847795009	C39H74NO8P	[M + Na]+	XEPGAKWBGZDKCZ	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	9.69999981	52924895;101750693;134778210	COCONUT:(CNP0345082);HMDB:(9088);PubChem:(52924895 101750693 134778210);SuperNatural:(SN00218901);PubChem class - bio and metabolites;Lipid:(PE(16:0_18:2))	4314890250	738.50727	913.7155615250674	11368_sirius_12184	12184
-5585	1	1	1	1	0.21152815018380905	-172.24682022459893	0.9989949748743718	48.57164561645443	C18H20N2O4	[M + H]+	DCROUMFSOORFPU	InChI=1S/C18H20N2O4/c1-21-15-7-5-13(9-17(15)23-3)11-19-20-12-14-6-8-16(22-2)18(10-14)24-4/h5-12H,1-4H3	Veratraldazine	COC1=C(C=C(C=C1)C=NN=CC2=CC(=C(C=C2)OC)OC)OC	3.20000005	264082;5379053;9562093;9566466;40501086	PubChem class - safety and toxic;Training Set;PubChem:(264082 5379053 9562093 9566466 40501086);PubMed;additional	67649602	329.15051	500.26125	4559_sirius_4739	4739
-5586	1	1	1	1	0.21152517781863614	-40.83901462363798	0.9999999999999999	102.21697557567303	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17971	903.4775	11287_sirius_12095	12095
-5587	1	2	1	1	0.2115187563076652	-368.12261538125125	0.9999999999999999	68.7634988870125	C23H32O14	[M + H3N + H]+	BFMGZCVIYFGKLI	InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3	null	CC(=O)OC1CC(C2C1(C=COC2OC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C)O)(C)OC(=O)C	-1.42715311	""	COCONUT:(CNP0304891);Natural Products:(UNPD61678);SuperNatural:(SN00373676)	3178496	550.21421	432.44	3637_sirius_3754	3754
-5588	1	1	1	1	0.21146744627613043	-2.1719077413940884	0.9999999999999999	5076.214738056894	C39H74NO8P	[M + H]+	HBZNVZIRJWODIB	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-Plpea	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.69999981	131172;6021687;6426727;9546747;14132512;14945780;46891780;53869315;71311714;101048342;124635486;124635487;124390026;124390027;124390028	HMDB:(8928);SuperNatural:(SN00231059);additional;MeSH:(6426727);PubMed;Lipid:(PE(18:2_16:0));COCONUT:(CNP0186274);Natural Products:(UNPD147922);PubChem:(131172 6021687 6426727 9546747 14132512 14945780 46891780 53869315 71311714 101048342 124635486 124635487 124390026 124390027 124390028);CHEBI:(73121 73008);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;Biocyc:(CPD-8284)	4382574702	716.52276	953.9499703216413	12039_sirius_12931	12931
-5589	1	1	1	1	0.21146577442450065	-297.7509577799469	0.9999999999999999	150.84862015425998	C17H29NO	[M + H]+	PZKWYQBXXXKOOF	InChI=1S/C17H29NO/c19-15-11-6-4-2-1-3-5-10-14-18-16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,1-6,10-11,14-16H2	10-Benzylamino-1-decanol	C1=CC=C(C=C1)CNCCCCCCCCCCO	4.19999981	44629747	PubChem:(44629747);PubChem class - safety and toxic	67108866	264.23232	802.6454546737671	9972_sirius_10679	10679
-5590	1	1	1	1	0.2114436638842164	-205.66461895467728	0.9999999999999999	34.99033398151306	C17H21NO5	[M + Na]+	GFAFRFYCGGHOIB	InChI=1S/C17H21NO5/c19-13(16(20)17(21)18-8-2-1-3-9-18)6-4-12-5-7-14-15(10-12)23-11-22-14/h4-7,10,13,16,19-20H,1-3,8-9,11H2	null	C1CCN(CC1)C(=O)C(C(C=CC2=CC3=C(C=C2)OCO3)O)O	1.29999995	124875154;124875155;124875157;124875158;128964454	COCONUT:(CNP0404073);Training Set;PubChem:(124875154 124875155 124875157 124875158 128964454)	2113538	342.13152	430.1151489257812	3614_sirius_3731	3731
-5591	1	1	1	1	0.21143795129761386	-269.886116294512	0.6165829145728644	37.31285192710442	C36H44O11	[M + Na]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	675.27965	1001.5387499999999	12764_sirius_13764	13764
-5592	1	1	1	1	0.21141391069369878	-305.4572270131901	0.9999999999999999	79.13893432224928	C26H35NO4	[M + H]+	HZFXTJJISFBXOP	InChI=1S/C26H35NO4/c1-17-14-25(31-13-12-29-4)19(3)24-15-21(8-11-23(17)24)18(2)26(28)27-16-20-6-9-22(30-5)10-7-20/h6-7,9-10,14,18,21H,8,11-13,15-16H2,1-5H3,(H,27,28)	2-[7-(2-methoxyethoxy)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide	CC1=CC(=C(C2=C1CCC(C2)C(C)C(=O)NCC3=CC=C(C=C3)OC)C)OCCOC	4.9000001	3743524;7135440	COCONUT:(CNP0047761);PubChem:(3743524 7135440);SuperNatural:(SN00007929);PubMed;ZINC bio:(ZINC04222657)	3153986	426.26448	763.26	9534_sirius_10197	10197
-5593	1	1	1	1	0.2113701076035092	-299.646706279409	0.9999999999999999	62.27732494137958	C29H32O7	[M + Na]+	GPXYRIDQNFPWMN	InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC5=CC=CC=C5)OCO4)OC)OC)OC)OC	6.4000001	5321982	COCONUT:(CNP0340195);PubChem:(5321982);SuperNatural:(SN00160649)	3145730	515.20448	617.7049999999999	6776_sirius_7163	7163
-5594	1	1	1	1	0.21132926627577564	-355.04512896091074	0.0	25.677938028900037	C34H36O9	[M + H]+	WYFRRYWIUVEOAM	InChI=1S/C34H36O9/c1-6-32(4)18-21(35)25-33(5)22(17-23(36)34(25,41)30(32)40)31(2,3)26(42-28(38)19-13-9-7-10-14-19)24(37)27(33)43-29(39)20-15-11-8-12-16-20/h6-16,22-23,25-27,36,41H,1,17-18H2,2-5H3	null	CC1(C2CC(C3(C(C2(C(C(=O)C1OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)C(=O)CC(C3=O)(C)C=C)O)O)C	4.30000019	10099906	COCONUT:(CNP0188627);Natural Products:(UNPD187305);PubChem:(10099906);SuperNatural:(SN00302876)	3178498	589.24533	947.16875	11965_sirius_12847	12847
-5595	1	1	1	1	0.21129529133344116	-210.7407058400516	0.9999999999999999	103.60110526422548	C20H25NO5	[M - H2O + H]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	342.1704	461.69000000000005	4025_sirius_4164	4164
-5596	1	7	1	9	0.21126928248428123	-484.33511383473814	0.015577889447236181	45.04396627598972	C19H27N5O12	[M + Na]+	KHISTTPVNRGMAV	InChI=1S/C19H27N5O12/c25-7-11(18(34)24-10(19(35)36)5-15(30)31)22-13(27)6-20-16(32)8(2-4-14(28)29)23-17(33)9-1-3-12(26)21-9/h8-11,25H,1-7H2,(H,20,32)(H,21,26)(H,22,27)(H,23,33)(H,24,34)(H,28,29)(H,30,31)(H,35,36)	Pyroglu-glu-gly-ser-asp	C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O	-4.5999999	131095;70189966	MeSH:(131095);PubChem:(131095 70189966);PubMed	70	540.1541	244.4475	1247_sirius_1279	1279
-5597	1	1	1	1	0.21124356153541057	-151.77535146962376	0.9999999999999999	36.04407724776779	C18H17NO3	[M + H]+	HIQPISGKBJHKIN	InChI=1S/C18H17NO3/c1-2-21-18(20)16-11-14-15(19-16)9-6-10-17(14)22-12-13-7-4-3-5-8-13/h3-11,19H,2,12H2,1H3	4-(Benzyloxy)-2-(ethoxycarbonyl)-1H-indole	CCOC(=O)C1=CC2=C(N1)C=CC=C2OCC3=CC=CC=C3	4.0999999	119707	NORMAN:(NS00028361);PubChem class - safety and toxic;PubChem:(119707)	67371010	296.12867	576.4892183643609	5946_sirius_6250	6250
-5598	1	1	1	1	0.21119404349103268	-310.14894785180263	0.9999999999999999	22.839565163856072	C26H35NO4	[M + Na]+	APMMVXSVJLZZRR	InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3	Diproteverina	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC	5.5	50463	MeSH:(50463);PubChem:(50463);PubMed	70	448.24629	884.39578125	11016_sirius_11798	11798
-5599	1	1	1	1	0.2111867282267128	-381.7590893732498	0.9999999999999999	87.10544289044394	C23H32O14	[M + H3N + H]+	BFMGZCVIYFGKLI	InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3	null	CC(=O)OC1CC(C2C1(C=COC2OC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C)O)(C)OC(=O)C	-1.42715311	""	COCONUT:(CNP0304891);Natural Products:(UNPD61678);SuperNatural:(SN00373676)	3178496	550.21411	444.09781250000003	3838_sirius_3963	3963
-5600	1	2	1	1	0.2111207782853574	-115.96374470795978	0.9999999999999999	48.08816549055227	C24H30O8	[M + Na]+	DZADNPBYQBBZIK	InChI=1S/C24H30O8/c1-15(25)31-13-19(9-17-5-7-21(27)23(11-17)29-3)20(14-32-16(2)26)10-18-6-8-22(28)24(12-18)30-4/h5-8,11-12,19-20,27-28H,9-10,13-14H2,1-4H3	null	CC(=O)OCC(CC1=CC(=C(C=C1)O)OC)C(CC2=CC(=C(C=C2)O)OC)COC(=O)C	3.70000005	10742020	COCONUT:(CNP0328524);Natural Products:(UNPD92299);PubChem:(10742020);SuperNatural:(SN00276197)	3178498	469.1842	647.19046875	7417_sirius_7866	7866
-5601	1	1	1	1	0.2111202689302107	-288.8540446451777	0.9999999999999999	56.94554384059647	C29H42N2O5	[M + H]+	IFTVVUGBOQTQJH	InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1	[4-cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium	CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	5.24402523	134083	MeSH:(134083);PubChem:(134083);PubMed	70	499.31681	839.28625	10413_sirius_11156	11156
-5602	1	1	1	1	0.21100006328091628	-399.763504366035	0.0	30.46012936280083	C24H32N4O8S	[M + H]+	WHAYYJWTZOFXQG	InChI=1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)	[4-[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(methylamino)-3-oxopropyl]phenyl]sulfamic acid	CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)NS(=O)(=O)O)C(=O)NC	2.09673214	9547996;11756963;57596836;68658129	PubChem:(9547996 11756963 57596836 68658129);PubChem class - bio and metabolites	16777218	537.20211	399.34000000000003	3324_sirius_3430	3430
-5603	1	1	1	2	0.21099838854886777	-351.13295612934223	0.9778894472361811	36.75966705897751	C27H33NO13	[M + H]+	HVJKGSOYHDJBEK	InChI=1S/C27H33NO13/c1-12-17(39-19(30)7-4-13-2-5-14(6-3-13)38-20(31)9-28)8-15-16(25(35)36)11-37-26(21(12)15)41-27-24(34)23(33)22(32)18(10-29)40-27/h2-7,11-12,15,17-18,21-24,26-27,29,32-34H,8-10,28H2,1H3,(H,35,36)	null	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)OC(=O)CN	-0.35299173	""	COCONUT:(CNP0245902);Natural Products:(UNPD214530)	2129920	580.20371	289.02015625	1871_sirius_1920	1920
-5604	1	1	1	1	0.21096157084926892	-373.8208713342513	0.9999999999999999	52.09705643275021	C32H38N2O4	[M + H]+	TYTBBVIHCPHNMB	InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)	null	CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)C(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C	4.0	10481602;21776083;102250704;139588159	COCONUT:(CNP0313885);Natural Products:(UNPD74477);PubChem:(10481602 21776083 102250704 139588159)	2129922	515.2909	605.88625	6516_sirius_6873	6873
-5605	1	1	1	1	0.21094864667063137	-177.1995533737224	0.9999999999999999	117.97033817814825	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27986	938.4031713867187	11854_sirius_12727	12727
-5606	1	1	1	1	0.21084317157445265	-156.79987557876757	0.9999999999999999	83.94691765432295	C26H45NO2	[M + H]+	XWKKMEKXAFHVNL	InChI=1S/C26H45NO2/c1-2-3-4-5-8-14-19-25(28)20-15-9-6-7-10-16-21-26(29)27-23-22-24-17-12-11-13-18-24/h11-13,17-18,25,28H,2-10,14-16,19-23H2,1H3,(H,27,29)	null	CCCCCCCCC(CCCCCCCCC(=O)NCCC1=CC=CC=C1)O	8.03283215	""	COCONUT:(CNP0241846)	2097152	404.35303	796.5759775526001	9930_sirius_10635	10635
-5607	1	1	1	1	0.21083397951015684	-2.168220912207192	0.9999999999999999	52.97116930557956	C21H22O6	[M + H3N + H]+	LEVKKQBBEVGIKN	InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3	Kusunokinin	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC	3.79999995	384876;495973;10714268;10499450;92154432;92469662;92469663	COCONUT:(CNP0269916);KNApSAcK:(34356);Natural Products:(UNPD145169 UNPD19068 UNPD49317);PubChem:(384876 495973 10714268 10499450 92154432 92469662 92469663);SuperNatural:(SN00036405 SN00037066 SN00036128 SN00037067);ZINC bio:(ZINC01645468 ZINC06006751 ZINC14760235 ZINC14760237);MeSH:(384876 495973 92154432);Training Set;PubMed	3203158	388.17608	607.5659056091308	6538_sirius_6898	6898
-5608	1	1	1	1	0.2108282550730332	-36.975172944951915	0.9999999999999999	65.01401308187317	C27H30O16	[M + H]+	UKZBYNNIKTZZLT	InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3	null	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(CO4)O)O)O)C5=CC(=C(C=C5)O)O)O	-0.800000012	45359930	COCONUT:(CNP0087254);PubChem:(45359930);SuperNatural:(SN00040402);ZINC bio:(ZINC67911289);additional;Training Set;KEGG Mine	8593629186	611.16148	317.80125	2306_sirius_2373	2373
-5609	1	1	1	1	0.21082299677545538	-320.5392869759305	0.9999999999999999	65.15057886428225	C26H33NO4	[M + H]+	JGDGIEYGWBIOHI	InChI=1S/C26H33NO4/c1-31-26-15-9-20(10-16-26)8-14-25(30)18-22-4-2-3-21(27-22)17-24(29)13-7-19-5-11-23(28)12-6-19/h5-6,9-12,15-16,21-22,27-28H,2-4,7-8,13-14,17-18H2,1H3	null	COC1=CC=C(C=C1)CCC(=O)CC2CCCC(N2)CC(=O)CCC3=CC=C(C=C3)O	4.85335112	""	COCONUT:(CNP0103854)	2097152	424.24949	565.65	5736_sirius_6020	6020
-5610	1	1	1	1	0.2107931644362212	-217.53758196063555	0.9904522613065326	34.401439044518995	C22H26N2O4	[M + H]+	AYDUXKUTAADADN	InChI=1S/C22H26N2O4/c1-26-17-6-7-19-18(13-17)16(14-24-19)10-11-23-22(25)9-5-15-4-8-20(27-2)21(12-15)28-3/h4,6-8,12-14,24H,5,9-11H2,1-3H3,(H,23,25)	null	COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCC3=CC(=C(C=C3)OC)OC	3.4000001	71826231	PubChem:(71826231);COCONUT:(CNP0402374)	2097154	383.19726	340.0765625	2611_sirius_2690	2690
-5611	1	1	1	1	0.2107886948903254	-116.5897636020338	0.9999999999999999	142.02803974661055	C16H14O3	[M + H]+	ILVCMPNWTZNQMO	InChI=1S/C16H14O3/c1-17-14-7-4-12(5-8-14)2-3-13-6-9-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3	5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole	COC1=CC=C(C=C1)C=CC2=CC3=C(C=C2)OCO3	3.80914426	398643;5471110;102300671	COCONUT:(CNP0184149);KNApSAcK:(15322);Natural Products:(UNPD127205);PubChem:(398643 5471110 102300671);SuperNatural:(SN00260769)	3178514	255.10161	720.23421875	8916_sirius_9519	9519
-5612	1	1	1	1	0.21076119615722105	-361.8373267308552	0.9994974874371858	51.52165327416295	C25H26N2O7	[M + H]+	NGSMTDBILCWRLZ	InChI=1S/C25H26N2O7/c1-31-20-6-3-16(11-22(20)32-2)19-13-34-21-12-17(4-5-18(21)24(19)29)33-14-23(28)27-9-7-15(8-10-27)25(26)30/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,26,30)	1-({[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetyl)piperidine-4-carboxamide	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)N4CCC(CC4)C(=O)N)OC	2.0	17593308	PubChem:(17593308);COCONUT:(CNP0218419)	2097154	467.18185	439.1784375	3743_sirius_3863	3863
-5613	1	2	1	2	0.21075974511327467	-353.0571577167549	0.684924623115578	29.429546534214133	C28H27NO7	[M + H]+	PILBQSKJARCHCA	InChI=1S/C28H27NO7/c1-31-22-8-5-17(11-24(22)33-3)12-26-27(30)19-7-10-21-20(28(19)36-26)15-29(16-35-21)14-18-6-9-23(32-2)25(13-18)34-4/h5-13H,14-16H2,1-4H3	(2Z)-8-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxybenzylidene)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one	COC1=C(C=C(C=C1)CN2CC3=C(C=CC4=C3OC(=CC5=CC(=C(C=C5)OC)OC)C4=O)OC2)OC	4.69999981	17602471;72170926	COCONUT:(CNP0102738);PubChem:(17602471 72170926);SuperNatural:(SN00152522);ZINC bio:(ZINC13731921)	3153922	490.18689	484.41875	4330_sirius_4490	4490
-5614	1	1	1	1	0.21072563531101993	-266.99772535893186	0.9999999999999999	90.96039810501384	C23H29NO2	[M + H]+	GNSJLHJUKJLCHK	InChI=1S/C23H29NO2/c1-17-9-11-19(12-10-17)23(2,3)26-21-15-13-20(14-16-21)24-22(25)18-7-5-4-6-8-18/h4-8,13-17,19H,9-12H2,1-3H3,(H,24,25)	4-(cis-4-Menthan-8-yloxy)benzanilide	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	6.0	134935	MeSH:(134935);PubChem:(134935);PubMed	70	352.22739	871.300625	10850_sirius_11622	11622
-5615	1	1	1	1	0.21061904158313627	-41.037753057618055	0.9999999999999999	125.68983635621413	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17998	507.695908203125	4639_sirius_4826	4826
-5616	1	1	1	1	0.21059796935692252	-319.898957504828	0.9999999999999999	36.436776649390936	C32H38N2O9	[M + H]+	ZDIFHDKPJZTRNK	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3	3.83759737	12314887	COCONUT:(CNP0141761);Natural Products:(UNPD164693);PubChem:(12314887)	2129922	595.26545	645.5421435546875	7394_sirius_7840	7840
-5617	1	1	1	1	0.21059778971904441	-346.386670341662	0.9999999999999999	98.3060823515833	C20H30N2O3	[M + H]+	JHXPWISJVYKOAZ	InChI=1S/C20H30N2O3/c1-4-9-21-20(24)11-16-8-10-22(13-15(16)5-2)14-17-6-7-18(25-3)12-19(17)23/h4,6-7,12,15-16,23H,1,5,8-11,13-14H2,2-3H3,(H,21,24)	2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-prop-2-enylacetamide	CCC1CN(CCC1CC(=O)NCC=C)CC2=C(C=C(C=C2)OC)O	2.79999995	11941201;11941202	COCONUT:(CNP0013483 CNP0034760);PubChem:(11941201 11941202);SuperNatural:(SN00014663);ZINC bio:(ZINC08295711)	3153922	347.23316	638.7883869840205	7259_sirius_7694	7694
-5618	1	1	1	1	0.21052339089678568	-37.87336249329776	0.9999999999999999	74.10884805876347	C20H39NO	[M + H]+	BEYAPDNDPYAWHT	InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h16-17,19H,4-15,18H2,1-3H3,(H,21,22)	null	CCCCCCCCCCCCCC=CC(=O)NCC(C)C	8.10000038	53253849;75993194	COCONUT:(CNP0120027);Natural Products:(UNPD178788);PubChem:(53253849 75993194);SuperNatural:(SN00325427);PubMed	3178562	310.31073	976.6893115234375	12417_sirius_13350	13350
-5619	1	1	1	1	0.21052236931454693	-179.65674992867545	0.9999999999999999	128.2199848033802	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.3108	989.0259774182095	12612_sirius_13590	13590
-5620	1	2	1	1	0.2104915228417913	-176.3308132251871	0.9999999999999999	74.71102909013432	C18H18O7	[M + H3N + H]+	WJYFLYDUGXWVMP	InChI=1S/C18H18O7/c1-11(19)23-14-8-9-15-18(25-15,16(14)24-12(2)20)10-22-17(21)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3	d,l-Senepoxyde	CC(=O)OC1C=CC2C(C1OC(=O)C)(O2)COC(=O)C3=CC=CC=C3	1.39999998	329239;10871693;11198784;10427700	COCONUT:(CNP0177651);Natural Products:(UNPD42114 UNPD104041);PubChem:(329239 10871693 11198784 10427700);SuperNatural:(SN00268136 SN00276100)	3178498	364.13957	610.8590624999999	6629_sirius_6997	6997
-5621	1	1	1	1	0.21048193373197008	-68.0938520530853	0.9904522613065326	30.5794278002633	C20H21NO4	[M + H]+	PQVMQKAGJGBKQC	InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1	null	C[N+]1(CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3)C	2.9000001	201298;5257917	COCONUT:(CNP0090199);Natural Products:(UNPD32848);PubChem:(201298 5257917);SuperNatural:(SN00281803);CHEBI:(134217)	3178530	340.15522	282.44570226402953	1771_sirius_1817	1817
-5622	1	1	3	3	0.2104592173105273	-49.87683956113936	0.9999999999999999	107.44967190671913	C21H26O6	[M - H4O2 + H]+	SFMHPISSGZFAHZ	InChI=1S/C21H26O6/c1-24-18-7-4-13(9-20(18)26-3)8-15-12-27-21(16(15)11-22)14-5-6-17(23)19(10-14)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3	4-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol	COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC	2.70000005	21722907;102216172	COCONUT:(CNP0080484);PubChem:(21722907 102216172);KEGG Mine	8592031746	339.15919	648.5496875	7459_sirius_7909	7909
-5623	1	1	1	3	0.21039666211042707	-181.06610668327698	0.3170854271356784	10.694824797981997	C23H20O7	[M + H]+	DEYPZCRLBDIJTO	InChI=1S/C23H20O7/c1-11(2)15-8-13-16(29-15)9-18-20(21(13)25-3)22(26-4)19(23(24)30-18)12-5-6-14-17(7-12)28-10-27-14/h5-7,9,15H,1,8,10H2,2-4H3	Glabrescin	CC(=C)C1CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)OC	4.30000019	44260105	COCONUT:(CNP0212405);KNApSAcK:(9791);Natural Products:(UNPD10256);PubChem:(44260105);SuperNatural:(SN00328428)	3178514	409.12726	550.88125	5471_sirius_5727	5727
-5624	1	1	1	1	0.21038617856491196	-234.40629790792042	0.9999999999999999	231.81813194773957	C33H42O7	[M + H3N + H]+	VVMABQZMSXOGOO	InChI=1S/C33H42O7/c1-19-25-17-24-18-27(38-21(3)34)20(2)29(32(24,5)6)30(39-22(4)35)31(37)33(25,7)16-15-26(19)40-28(36)14-13-23-11-9-8-10-12-23/h8-14,24-27,30-31,37H,1,15-18H2,2-7H3	null	CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C	4.69999981	11017094	COCONUT:(CNP0213931);MeSH:(11017094);KNApSAcK:(45827);PubChem:(11017094);PubMed	2097238	568.32774	957.3	12150_sirius_13052	13052
-5625	1	1	1	1	0.21037189946951684	-247.84987955133042	0.9999999999999999	196.26297670814114	C18H25NO3	[M + H]+	SYITWHOFSUDLBP	InChI=1S/C18H25NO3/c1-19-10-9-17-7-3-4-8-18(17,21)14(19)11-12-5-6-13(20)16(22-2)15(12)17/h5-6,14,20-21H,3-4,7-11H2,1-2H3	Morphinan-3,14-diol, 4-methoxy-17-methyl-	CN1CCC23CCCCC2(C1CC4=C3C(=C(C=C4)O)OC)O	2.5	199636;5492821;6916432	PubChem:(199636 5492821 6916432);PubChem class - safety and toxic	67108866	304.19141	263.75125	1491_sirius_1529	1529
-5626	1	1	1	1	0.21034649258551297	-138.09258186707677	0.9999999999999999	122.73176386889844	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10214	309.01921875	2194_sirius_2251	2251
-5627	1	1	1	2	0.21033797636689375	-405.41114836586024	0.9663316582914574	53.057888921500535	C23H31NO12	[M + H]+	STCSTCYFNDYMLS	InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32)	5''-Dihydrohygromycin A	CC(C1C(C(C(O1)OC2=C(C=C(C=C2)C=C(C)C(=O)NC3C(C(C4C(C3O)OCO4)O)O)O)O)O)O	-1.79999995	20700967;44331810;44366737;53325919	COCONUT:(CNP0199429);PubChem:(20700967 44331810 44366737 53325919);PubMed;CHEBI:(69415);KEGG Mine	8592031842	514.19249	247.56375	1293_sirius_1327	1327
-5628	1	1	2	2	0.21033455039036247	-24.072892010802626	0.9999999999999999	126.62519805584829	C21H22O7	[M - H2O + H]+	WQXZSCSXVJCPOG	InChI=1S/C21H22O7/c1-23-17-6-12(7-18(24-2)19(17)22)21-14-9-25-20(13(14)8-26-21)11-3-4-15-16(5-11)28-10-27-15/h3-7,13-14,20-22H,8-10H2,1-2H3	null	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.5	16215278;57404419	COCONUT:(CNP0122637);Natural Products:(UNPD207276 UNPD126290);PubChem:(16215278 57404419);SuperNatural:(SN00257871);PubMed;KEGG Mine	8593113154	369.13388	536.609921875	5210_sirius_5438	5438
-5629	1	1	1	1	0.21010165249561055	-125.08547587190466	0.9999999999999999	55.9771151621126	C14H19NO3	[M + H]+	XARCCBKWQPACEO	InChI=1S/C14H19NO3/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,16,17)	4-(2-piperidylethoxy)benzoic acid	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)O	0.0	5743836;8043027;18445960;45040257	NORMAN:(NS00060910);Training Set;PubChem:(5743836 8043027 18445960 45040257);KEGG Mine	8590213122	250.14397	365.018134765625	2942_sirius_3027	3027
-5630	1	1	1	1	0.21008028406444426	-359.09281259386756	0.9999999999999999	57.05870073749084	C21H31NO3	[M + H]+	MHYQHWLKERVOMZ	InChI=1S/C21H31NO3/c1-24-19-11-10-17(13-20(19)25-2)21(23)18-9-6-12-22(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3	null	COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC	4.4000001	44629413	PubChem:(44629413);PubMed;CHEBI:(91664)	98	346.23799	678.28486328125	8071_sirius_8587	8587
-5631	1	1	1	1	0.2100357166059622	-319.74188879995125	0.9999999999999999	48.21252361346838	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16597	294.11798488907516	1937_sirius_1989	1989
-5632	1	1	1	1	0.20997594658815708	-329.6140583521592	0.9999999999999999	45.37272047361643	C28H28N2O4	[M + H]+	UOQLRECAWDQRGF	InChI=1S/C28H28N2O4/c1-6-33-26-16-21(20-7-13-24(32-5)14-8-20)15-25(27-17(2)34-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)	Oprea1_215646	CCOC1=CC(=CC(=NC2=CC=C(C=C2)NC(=O)C)C3=C(OC(=C13)C)C)C4=CC=C(C=C4)OC	4.80000019	1797749	COCONUT:(CNP0365073);PubChem:(1797749);SuperNatural:(SN00086237);ZINC bio:(ZINC12658096)	3153922	457.21305	665.83640625	7720_sirius_8188	8188
-5633	1	1	1	1	0.20994608391209763	-1.8093459254624333	0.9999999999999999	6077.805532761602	C39H74NO8P	[M + H]+	XEPGAKWBGZDKCZ	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	9.69999981	52924895;101750693;134778210	COCONUT:(CNP0345082);HMDB:(9088);PubChem:(52924895 101750693 134778210);SuperNatural:(SN00218901);PubChem class - bio and metabolites;Lipid:(PE(18:2_16:0))	4314890250	716.52239	904.5600176707352	11330_sirius_12141	12141
-5634	1	1	1	1	0.2099373142645016	-27.516998418963286	0.9999999999999999	95.82846266637998	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19531	1013.000625	12880_sirius_13893	13893
-5635	1	1	1	1	0.20988406805644788	-61.73072267776401	0.9999999999999999	71.1195798677455	C19H36O3	[M + H]+	CAMHHLOGFDZBBG	InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3	Methyl 3-octyloxiraneoctanoate	CCCCCCCCC1C(O1)CCCCCCCC(=O)OC	6.5	543923;6451414;6454051;11001473;16219321;22213501	NORMAN:(NS00045879);COCONUT:(CNP0396532);Natural Products:(UNPD113261 UNPD45990);PubChem:(543923 6451414 6454051 11001473 16219321 22213501);SuperNatural:(SN00305055 SN00387606);MeSH:(543923 11001473);PubMed;KEGG Mine	8593375302	313.2741	802.78796875	9968_sirius_10675	10675
-5636	1	1	1	1	0.20982752640975788	-223.02350328258115	0.9999999999999999	48.95490037782837	C20H25NO	[M + H]+	AXNGJCOYCMDPQG	InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2	Glemanserin	C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3	3.79999995	71781;6604770;76958673;86308118;86308508	PubChem:(71781 6604770 76958673 86308118 86308508);CHEBI:(91790);ZINC bio:(ZINC01481850 ZINC01843091);PubChem class - bio and metabolites;MeSH:(71781);PubChem class - safety and toxic;PubMed	83894374	296.20147	760.2490625	9501_sirius_10162	10162
-5637	1	1	1	1	0.20966394719258383	-132.89178130770753	0.9999999999999999	147.69754922292452	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.2176	974.02125	12390_sirius_13320	13320
-5638	1	1	1	1	0.20964395478436595	-192.29054652680796	0.9999999999999999	52.308891716618845	C17H18O2	[M + H]+	YKSSSKBJDZDZTD	InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3	Benzylisoeugenol	CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC	4.40266085	1550886;61046;764139	NORMAN:(NS00012006);COCONUT:(CNP0003324);HMDB:(32058 32349);PubChem class - food;PubChem:(1550886 61046 764139);ZINC bio:(ZINC14589774);PubChem class - bio and metabolites;MeSH:(61046 764139 1550886);PubChem class - safety and toxic;PubMed	220471374	255.13796	766.6288123977183	9577_sirius_10243	10243
-5639	1	1	1	1	0.20961722229970647	-209.1399128645069	0.9999999999999999	53.68331875495004	C16H21NO4	[M - H2O + H]+	NJRONXOELMBCSE	InChI=1S/C16H21NO4/c1-2-20-15(18)14-9-6-10-17(11-14)16(19)21-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3	Ethyl-N-CBZ-piperidine-3-carboxylate	CCOC(=O)C1CCCN(C1)C(=O)OCC2=CC=CC=C2	2.29999995	17999271;16091193;40634406	PubChem:(17999271 16091193 40634406);PubChem class - safety and toxic	67108866	274.14428	477.404560546875	4229_sirius_4379	4379
-5640	1	1	1	1	0.20959695260039238	-233.6477734938797	0.9999999999999999	172.97552380250536	C21H37NOS	[M + H]+	QTLNBXSWZYCLTF	InChI=1S/C21H37NOS/c1-5-6-7-8-9-10-15-22-18(4)21(23)19-11-13-20(14-12-19)24-16-17(2)3/h11-14,17-18,21-23H,5-10,15-16H2,1-4H3	1-[4-(2-methylpropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SCC(C)C)O	6.30000019	3042871	PubChem:(3042871);PubChem class - safety and toxic	67108866	352.26707	948.279921875	11986_sirius_12874	12874
-5641	1	1	3	3	0.20951943236902457	-60.16132739803462	0.9999999999999999	165.96072432733413	C16H26O3	[M - H2O + H]+	XCDIUVKHQADBDV	InChI=1S/C16H26O3/c1-12(2)15(17)10-9-13(3)7-6-8-14(4)11-16(18)19-5/h7,11,15,17H,1,6,8-10H2,2-5H3	methyl (2E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate	CC(=C)C(CCC(=CCCC(=CC(=O)OC)C)C)O	4.30000019	14059479	COCONUT:(CNP0289101);Natural Products:(UNPD180507);PubChem:(14059479);SuperNatural:(SN00338824)	3178498	249.1852	573.04453125	5853_sirius_6147	6147
-5642	1	1	1	1	0.20951383238774438	-352.7404525563989	5.025125628140704E-4	95.40499626651878	C27H35NO5	[M + H]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	454.25913	828.2788673400879	10283_sirius_11018	11018
-5643	1	1	1	1	0.2094965838142336	-124.523943650864	0.9999999999999999	68.93266301049779	C18H15NO5	[M + H]+	XPAJKJNXGTXSLZ	InChI=1S/C18H15NO5/c1-22-15-12-8-5-4-6-11(20)9(8)7-10-13(12)14(18(21)19-10)16(23-2)17(15)24-3/h4-7,20H,1-3H3,(H,19,21)	Oldhamactam	COC1=C(C(=C2C3=C(C=C4C(=C31)C=CC=C4O)NC2=O)OC)OC	2.9000001	44422603	COCONUT:(CNP0128232);Natural Products:(UNPD17600);PubChem:(44422603);SuperNatural:(SN00309623);PubMed	3178562	326.1032	525.54046875	4966_sirius_5176	5176
-5644	1	1	1	1	0.20948521662773104	-88.27279231734454	0.9999999999999999	153.7354349644205	C11H12O4	[M + H]+	SMPFFFNJPZGABS	InChI=1S/C11H12O4/c1-6-9(13-2)4-7-8(10(6)14-3)5-15-11(7)12/h4H,5H2,1-3H3	null	CC1=C(C=C2C(=C1OC)COC2=O)OC	1.70000005	12931277	COCONUT:(CNP0166189);Natural Products:(UNPD70119);PubChem:(12931277);SuperNatural:(SN00366649);ZINC bio:(ZINC13334973)	3186690	209.08132	355.8325	2825_sirius_2908	2908
-5645	1	1	1	1	0.20946239028681368	-315.48353685017196	0.9999999999999999	86.6456210187878	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17598	722.061109161377	8935_sirius_9540	9540
-5646	1	1	1	1	0.20944434746666882	-172.76201643873117	0.9999999999999999	38.06999286426091	C24H30O7	[M + H]+	NAYZFNHRASGLRI	InChI=1S/C24H30O7/c1-13-15(10-20(27-4)24(29-6)21(13)28-5)23-17-12-30-22(16(17)11-31-23)14-7-8-18(25-2)19(9-14)26-3/h7-10,16-17,22-23H,11-12H2,1-6H3	null	CC1=C(C(=C(C=C1C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC)OC)OC	3.64852262	""	COCONUT:(CNP0292881);Natural Products:(UNPD166437);SuperNatural:(SN00257807)	3178496	431.20758	659.309375	7589_sirius_8043	8043
-5647	1	1	1	1	0.20942731475149443	-21.50750825229968	0.9999999999999999	32.51524822952203	C27H30O17	[M + Na]+	RDUAJIJVNHKTQC	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2	Baimaside	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.20000005	5282166;14185727;14185728;42613954;44259096;44259142;44259144;131858129;138911130	HMDB:(37537);SuperNatural:(SN00279946 SN00161282 SN00400303 SN00143298 SN00360585 SN00400318);MeSH:(5282166 14185727);Plantcyc:(CPD-14849 CPD-15106);PubMed;COCONUT:(CNP0235373 CNP0332222);KNApSAcK:(5397);Natural Products:(UNPD183040 UNPD216713 UNPD10848 UNPD41971 UNPD165793 UNPD29213 UNPD137576 UNPD130979);PubChem:(5282166 14185727 14185728 42613954 44259096 44259142 44259144 131858129 138911130);CHEBI:(32082 144438);PubChem class - bio and metabolites;KEGG:(C12667);Biocyc:(CPD-13434 CPD-14849 CPD-15106)	20089214	649.13831	270.18999999999994	1592_sirius_1633	1633
-5648	1	1	1	1	0.20940725368185625	-248.62055660336395	0.9999999999999999	34.03106899194895	C40H56O8	[M + Na]+	ZLJNDEAZTHKUBC	InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1(C)O)C)C(=O)O	7.19999981	102600416;132516270;131751195	COCONUT:(CNP0165366);HMDB:(31837);Natural Products:(UNPD179360);PubChem:(102600416 132516270 131751195);SuperNatural:(SN00309705);PubChem class - bio and metabolites	19955722	687.38787	993.1821874999999	12661_sirius_13653	13653
-5649	1	1	1	1	0.20940028270146016	-76.15414835526954	0.9999999999999999	118.10842382039526	C17H14O4	[M + H]+	INETVQKSJAGWIA	InChI=1S/C17H14O4/c1-19-14-4-2-3-12(9-14)5-7-15(18)13-6-8-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3	1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)prop-2-en-1-one	COC1=CC=CC(=C1)C=CC(=O)C2=CC3=C(C=C2)OCO3	3.5	4811078;6214024	COCONUT:(CNP0047769);PubChem:(4811078 6214024);PubMed	2097218	283.097	742.0925	9251_sirius_9887	9887
-5650	1	1	1	1	0.20939069966654983	-334.5160734843341	0.9954773869346734	50.87660312722824	C29H35NO8	[M + Na]+	MPPSSZWVJZPPHO	InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)	2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid	CC(=O)OC1CC(C(C2C1(C(=O)C(CC2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC#N)C(C)(C)C(=O)O	3.5	10256306;15548729;101180846	COCONUT:(CNP0127856);KNApSAcK:(44973);Natural Products:(UNPD44743);PubChem:(10256306 15548729 101180846)	2129938	548.22625	536.155	5201_sirius_5429	5429
-5651	1	1	1	1	0.20930893389118685	-4.947794862486094	0.9999999999999999	6071.005931532777	C39H74NO8P	[M + Na]+	HBZNVZIRJWODIB	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-Plpea	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	9.69999981	131172;6021687;6426727;9546747;14132512;14945780;46891780;53869315;71311714;101048342;124635486;124635487;124390026;124390027;124390028	HMDB:(8928);SuperNatural:(SN00231059);additional;MeSH:(6426727);PubMed;Lipid:(PE(18:2_16:0));COCONUT:(CNP0186274);Natural Products:(UNPD147922);PubChem:(131172 6021687 6426727 9546747 14132512 14945780 46891780 53869315 71311714 101048342 124635486 124635487 124390026 124390027 124390028);CHEBI:(73121 73008);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;Biocyc:(CPD-8284)	4382574702	738.50723	927.6403424013154	11724_sirius_12581	12581
-5652	1	1	1	1	0.20929362001475638	-293.87378248814946	0.0	74.51074288111487	C34H53N3O2	[M + H]+	ZMRJAQKGUWTMIF	InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-cyanoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C	8.5	2753330;11868629;11868630;11868631;11868632;99566099;99566100;99566101;99566102;124768949;124916718;124916721;124916724	COCONUT:(CNP0046957);PubChem:(2753330 11868629 11868630 11868631 11868632 99566099 99566100 99566101 99566102 124768949 124916718 124916721 124916724);ZINC bio:(ZINC03848549 ZINC03848551 ZINC03848553 ZINC03848554)	2105346	536.42188	898.96625	11204_sirius_11997	11997
-5653	1	1	1	1	0.20929213769500388	-268.6413162625611	0.9999999999999999	37.957876179923545	C40H56O8	[M + Na]+	ZLJNDEAZTHKUBC	InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1(C)O)C)C(=O)O	7.19999981	102600416;132516270;131751195	COCONUT:(CNP0165366);HMDB:(31837);Natural Products:(UNPD179360);PubChem:(102600416 132516270 131751195);SuperNatural:(SN00309705);PubChem class - bio and metabolites	19955722	687.3874	1020.47375	12943_sirius_13959	13959
-5654	1	1	1	1	0.20928795157587535	-2.1063226058502575	0.9999999999999999	5087.292197832023	C41H72NO8P	[M + H]+	ZOXULAUECYWFFP	InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39H,3-5,7,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)	Phophatidylethanolamine(18:2n6/18:3n3)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC	8.5	14945783;52924366;54558563;102514909;134784970	COCONUT:(CNP0276916);HMDB:(9095);PubChem:(14945783 52924366 54558563 102514909 134784970);SuperNatural:(SN00218908);PubChem class - bio and metabolites;Biocyc:(CPD-8296);Lipid:(PE(18:3_18:2))	4314892298	738.50749	899.0196444892497	11188_sirius_11980	11980
-5655	1	6	3	27	0.20928562681975021	-601.156097466293	0.023618090452261306	36.88423155169338	C27H37NO11S2	[M - H4O2 + H]+	RKGAMNRSBHZYHO	InChI=1S/C27H37NO11S2/c1-11-5-14-15(9-30)17(37-2)7-18-20(14)22(33)19(11)16(31)6-13(8-29)41-40-10-12(3-4-28)21(32)26-24(35)23(34)25(36)27(38-18)39-26/h5,7,12-13,21,23-27,29-30,32-36H,3-4,6,8-10,28H2,1-2H3/p+1	null	CC1=CC2=C3C(=CC(=C2CO)OC)OC4C(C(C(C(O4)C(C(CSSC(CC(=O)C1=C3O)CO)CC[NH3+])O)O)O)O	0.0	""	COCONUT:(CNP0096472 CNP0296761);SuperNatural:(SN00173214)	3145728	580.1674	197.475	840_sirius_865	865
-5656	1	1	1	1	0.2092269979920906	-60.865410169504614	0.9979899497487436	69.42943741299561	C28H40O13	[M + H3N + H]+	DDRMVOZHGRHVOK	InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)32)5-16(11-29)17(12-30)6-15-9-20(38-3)27(21(10-15)39-4)41-28-26(35)25(34)24(33)22(13-31)40-28/h7-10,16-17,22,24-26,28-35H,5-6,11-13H2,1-4H3	(2S,3R,4S,5S,6R)-2-[4-[4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)CO	0.699999988	21636144	COCONUT:(CNP0316264);Natural Products:(UNPD1421);PubChem:(21636144);SuperNatural:(SN00378000)	3178498	602.2821	301.4804907226562	2074_sirius_2131	2131
-5657	1	1	1	1	0.2092229367572525	-283.5796071701649	0.9999999999999999	64.38203877379753	C34H53N3O2	[M + H]+	ZMRJAQKGUWTMIF	InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-cyanoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C	8.5	2753330;11868629;11868630;11868631;11868632;99566099;99566100;99566101;99566102;124768949;124916718;124916721;124916724	COCONUT:(CNP0046957);PubChem:(2753330 11868629 11868630 11868631 11868632 99566099 99566100 99566101 99566102 124768949 124916718 124916721 124916724);ZINC bio:(ZINC03848549 ZINC03848551 ZINC03848553 ZINC03848554)	2105346	536.42179	906.0165625	11311_sirius_12122	12122
-5658	1	1	1	1	0.20915869715829608	-119.38302280877957	0.9999999999999999	6.697134174354062	C14H17NO3	[M + Na]+	LJUNPHMOGNFFOS	InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2	Lopac-C-271	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3	2.17866492	2890	MeSH:(2890);PubChem:(2890);PubMed;PubChem class - bio and metabolites	16777286	270.11045	477.01152343750005	4225_sirius_4375	4375
-5659	1	1	2	2	0.20915441228290146	-396.7454925880911	0.9999999999999999	66.82999139462596	C34H40N2O7	[M + H]+	GCZMAMNLUPNIJZ	InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3	null	CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4	3.4000001	14707484	COCONUT:(CNP0144835);Natural Products:(UNPD186684);PubChem:(14707484);SuperNatural:(SN00313917)	3178498	589.2916	725.7096875	9004_sirius_9617	9617
-5660	1	2	1	1	0.2091059658421698	-313.0057197715674	0.9999999999999999	49.20663573483179	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26028	641.3746875	7309_sirius_7751	7751
-5661	1	1	1	1	0.209063449434605	-244.97059318384137	0.9999999999999999	34.86477696779023	C29H30N2O5	[M + H]+	IKIMFFXSZLJZRG	InChI=1S/C29H30N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-9,12-13,15-18H,10-11,14H2,1-4H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-phenylpropanamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)CCC4=CC=CC=C4)OC)OC)OC	5.0	1750975	COCONUT:(CNP0152400);PubChem:(1750975);SuperNatural:(SN00053103);ZINC bio:(ZINC02094241)	3153922	487.22331	615.9200000000001	6726_sirius_7105	7105
-5662	1	2	1	2	0.20905236013444303	-292.4488823711857	0.010552763819095479	27.19979699385219	C28H33N5O2	[M + Na]+	JOCRUALROAETRI	InChI=1S/C28H33N5O2/c1-30-28(35)31-23-12-14-24(15-13-23)33-19-18-32(17-16-26(29)34)25(20-33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25,27H,16-20H2,1H3,(H2,29,34)(H2,30,31,35)	3-(4-Benzhydryl-1-piperazinyl)-N-(4-methylureidophenyl)propionamide	CNC(=O)NC1=CC=C(C=C1)N2CCN(C(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)N	3.20000005	3065213	PubChem:(3065213);PubChem class - safety and toxic	67108866	494.25193	658.1199999999999	7580_sirius_8034	8034
-5663	1	1	1	1	0.2090418798841039	-369.3094711874278	0.9999999999999999	62.26197072328388	C39H44N2O7	[M + H]+	DNVRACCNTZAQFE	InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3	Thaliracebine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC	6.9000001	5321915	COCONUT:(CNP0025085 CNP0262521);Natural Products:(UNPD75972 UNPD154243);PubChem:(5321915);SuperNatural:(SN00168908 SN00364636 SN00335285)	3178498	653.32333	825.06375	10243_sirius_10976	10976
-5664	1	1	1	1	0.2089600676997585	-138.0722008898798	0.9999999999999999	89.05127555950158	C19H30O10	[M - H2O + H]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	401.18149	347.208125	2712_sirius_2792	2792
-5665	1	2	1	6	0.20884351058013084	-398.1404528272632	0.42412060301507537	52.229118033723026	C19H21NO9S	[M + Na]+	PGMKDNCWQLCJOK	InChI=1S/C19H21NO9S/c1-8(22)20-12(19(26)27)7-30-6-11-13(28-2)4-9-14(16(11)24)15(23)10(5-21)18(29-3)17(9)25/h4,12,21,24H,5-7H2,1-3H3,(H,20,22)(H,26,27)	Fibrostatin F	CC(=O)NC(CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O	0.300000012	56295	COCONUT:(CNP0218677);Natural Products:(UNPD116290);PubChem class - safety and toxic;PubChem:(56295);SuperNatural:(SN00234960)	70287362	462.08347	303.844375	2125_sirius_2182	2182
-5666	1	1	1	1	0.2088293516984079	-340.4623559712545	0.9999999999999999	42.64403595703868	C23H35NO3	[M + H]+	KLTKANDBJQMVDA	InChI=1S/C23H35NO3/c1-3-4-5-6-7-8-9-10-11-12-16-27-20-15-13-14-19(17-20)22-21(25)18-24(2)23(22)26/h13-15,17,25H,3-12,16,18H2,1-2H3	4-(3-dodecoxyphenyl)-5-hydroxy-1-methyl-2H-pyrrol-3-one	CCCCCCCCCCCCOC1=CC=CC(=C1)C2=C(CN(C2=O)C)O	6.4000001	54699182	PubChem:(54699182);PubChem class - safety and toxic	67108866	374.26938	721.11015625	8918_sirius_9521	9521
-5667	1	1	1	1	0.2087621140120642	-86.45042733257311	0.9994974874371858	24.13735801600235	C12H26O4	[M + H3N + H]+	YVOJURUGJXVFMG	InChI=1S/C12H26O4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h13-14H,1-12H2	1-Butanol, 4,4''-[1,4-butanediylbis(oxy)]bis-	C(CCOCCCCOCCCCO)CO	0.699999988	9813425	PubChem:(9813425);NORMAN:(NS00017717)	262146	252.21737	384.278125	3139_sirius_3231	3231
-5668	1	1	1	1	0.20875030737145564	-217.72442455624525	0.9999999999999999	111.62839407934156	C23H31NO	[M + H]+	UJCXCHIGTWLEHN	InChI=1S/C23H31NO/c1-2-3-4-5-6-7-14-19-22(25)24-23(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,23H,2-7,14,19H2,1H3,(H,24,25)	N-benzhydryldecanamide	CCCCCCCCCC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2	6.80000019	4420223	PubChem:(4420223);PubChem class - safety and toxic	67108866	338.24843	868.02037109375	10806_sirius_11577	11577
-5669	1	1	1	1	0.2087350771962763	-461.94432487353964	0.9999999999999999	99.68890921983756	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26964	903.4450173790958	11281_sirius_12089	12089
-5670	1	1	1	1	0.20868692246092907	-596.0285991944373	0.9954773869346734	51.70294271533646	C25H33NO9	[M + H]+	BPFNBBLVUYSFRK	InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3	anhydroryanidine	CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CCC(=C)C5O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O	-1.10000002	125168;13769851;13769852;10458336;16760642;22829328;44275813;75358275;99643484;91873441;101177506;137324085	COCONUT:(CNP0227884);MeSH:(125168 13769851 13769852 91873441);Natural Products:(UNPD110336 UNPD118082);PubChem:(125168 13769851 13769852 10458336 16760642 22829328 44275813 75358275 99643484 91873441 101177506 137324085);PubMed	2129990	492.22368	218.22250000000003	988_sirius_1015	1015
-5671	1	1	1	1	0.20867612775541725	-113.92885267673934	0.9999999999999999	126.70613476482461	C21H22O5	[M + H]+	BUWQOPHMYRXMLL	InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3	Ambcb5215686	COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	4.0	2272969;2272970;1381237;463904	NORMAN:(NS00009670);COCONUT:(CNP0192909);Natural Products:(UNPD189976);PubChem:(2272969 2272970 1381237 463904);SuperNatural:(SN00371542);PubMed	3440706	355.15393	289.71328125	1877_sirius_1926	1926
-5672	1	1	3	3	0.2086084431756655	-74.28125770434279	0.9999999999999999	185.98109283042047	C24H32O8	[M - H4O2 + H]+	RENKUVKNQJCSQP	InChI=1S/C24H32O8/c1-12-9-13-10-15(27-3)19(29-5)21(31-7)17(13)18-14(23(25)24(12,2)26)11-16(28-4)20(30-6)22(18)32-8/h10-12,23,25-26H,9H2,1-8H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)O)OC)OC)OC)OC)OC)OC	2.9000001	21722974;60140722	COCONUT:(CNP0143833);Natural Products:(UNPD148834);PubChem:(21722974 60140722);SuperNatural:(SN00163524);KEGG Mine	8593113090	413.19646	633.2375	7117_sirius_7530	7530
-5673	1	1	2	2	0.20851299476695803	-109.89562336923005	0.9999999999999999	120.54547838743369	C14H18O3	[M + H]+	ZIGZPFKMYVVARN	InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-5,8-9,16H,6-7H2,1-3H3	null	CC=CCCC(=O)C1=C(C=C(C(=C1)C)OC)O	3.4000001	139588486	PubChem:(139588486);COCONUT:(CNP0364379)	2097154	235.13315	709.09	8628_sirius_9200	9200
-5674	1	1	1	1	0.2085099410491475	-28.744761427087575	0.9999999999999999	116.65601899689307	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19552	757.6592872875849	9462_sirius_10121	10121
-5675	1	1	1	1	0.2085067122920098	-152.51405228649435	0.9999999999999999	57.292340220201424	C19H21NO6	[M + H]+	OHHVZJHQGLDEJG	InChI=1S/C19H21NO6/c1-5-26-19(22)13-8-6-7-9-14(13)20-18(21)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,20,21)	Oprea1_505261	CCOC(=O)C1=CC=CC=C1NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.4000001	1043411	COCONUT:(CNP0009086);Training Set;PubChem:(1043411)	2113538	360.14395	361.0975390625	2912_sirius_2997	2997
-5676	1	1	1	6	0.2084769796362042	-415.83011065276713	0.6045226130653267	40.29507960289116	C27H33NO13	[M + H]+	HVJKGSOYHDJBEK	InChI=1S/C27H33NO13/c1-12-17(39-19(30)7-4-13-2-5-14(6-3-13)38-20(31)9-28)8-15-16(25(35)36)11-37-26(21(12)15)41-27-24(34)23(33)22(32)18(10-29)40-27/h2-7,11-12,15,17-18,21-24,26-27,29,32-34H,8-10,28H2,1H3,(H,35,36)	null	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)OC(=O)CN	-0.35299173	""	COCONUT:(CNP0245902);Natural Products:(UNPD214530)	2129920	580.20382	257.953125	1422_sirius_1459	1459
-5677	1	1	1	1	0.20843691753749402	-428.076213297333	0.9939698492462312	42.543714647912	C40H54O8	[M + Na]+	KDEQLCQKVAZMJG	InChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-47H,10-13,16-17,19,21-22H2,1-9H3	Yungensin E	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)CCC=C(C)C)O)O)CC=C(C)CCC=C(C)C)O	9.69999981	50900663	COCONUT:(CNP0209203);Natural Products:(UNPD136025);PubChem:(50900663);SuperNatural:(SN00246310);CHEBI:(70298);PubMed	3178594	685.37187	947.235	11983_sirius_12871	12871
-5678	1	1	1	1	0.20843058450033639	-351.6060538834114	0.9999999999999999	22.45769806107557	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29404	844.2047265625	10484_sirius_11227	11227
-5679	1	1	1	1	0.2084167729552009	-238.93001672680944	0.9999999999999999	54.30194514195027	C15H15NO5	[M + H]+	RYARBWRXFMOOOA	InChI=1S/C15H15NO5/c17-15-5-10(8-16-1-3-18-4-2-16)11-6-13-14(20-9-19-13)7-12(11)21-15/h5-7H,1-4,8-9H2	8-(morpholinomethyl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one	C1COCCN1CC2=CC(=O)OC3=CC4=C(C=C23)OCO4	0.699999988	1778602;1778603	COCONUT:(CNP0384735);PubChem:(1778602 1778603);SuperNatural:(SN00096194);ZINC bio:(ZINC20610351)	3153922	290.10291	438.8008984375	3728_sirius_3848	3848
-5680	1	1	3	3	0.20840494833290246	-61.38805744459436	0.9999999999999999	157.96984040184122	C8H16N2O4	[M + H]+	YQZHANAPVDIEHA	InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)	2,7-diaminooctanedioic acid	C(CCC(C(=O)O)N)CC(C(=O)O)N	-5.5	192212;7033158;7033159;7033160;7033161;7033162;7033163;10965708	COCONUT:(CNP0324449);PubChem:(192212 7033158 7033159 7033160 7033161 7033162 7033163 10965708);SuperNatural:(SN00086725 SN00064130 SN00064129);ZINC bio:(ZINC03055005 ZINC03055010 ZINC12660583);MeSH:(192212);PubMed	3153990	205.11859	62.595773236751555	212_sirius_220	220
-5681	1	1	1	1	0.20839659506963515	-249.28261603523373	0.9999999999999999	110.54185158217881	C17H29NO	[M + H]+	AENKDSUMRCXPDY	InChI=1S/C17H29NO/c1-2-3-4-5-16(18-12-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-16H,2-11H2,1H3,(H,18,19)	N-[1-(1-adamantyl)hexyl]formamide	CCCCCC(C12CC3CC(C1)CC(C3)C2)NC=O	4.9000001	58380	PubChem:(58380);PubChem class - safety and toxic	67108866	264.23262	413.84187499999996	3474_sirius_3589	3589
-5682	1	1	1	1	0.2083475677312332	-98.34753102461578	0.9999999999999999	56.18206795627392	C22H38O11	[M + Na]+	GOGLDSNWBWSTJG	InChI=1S/C22H38O11/c1-11(2)5-4-6-12(3)7-8-30-21-19(28)18(27)16(25)14(33-21)10-31-22-20(29)17(26)15(24)13(9-23)32-22/h5,7,13-29H,4,6,8-10H2,1-3H3	null	CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.800000012	101505270	COCONUT:(CNP0220826);Natural Products:(UNPD112713);Training Set;PubChem:(101505270);SuperNatural:(SN00350992)	3194882	501.23111	369.80125	2998_sirius_3086	3086
-5683	1	1	1	1	0.20829478697276882	-178.8617924248499	0.9989949748743717	61.700846025916434	C35H44O12	[M + Na]+	JQCUSGKZTBCFPV	InChI=1S/C35H44O12/c1-17-24(40)15-26(44-20(4)37)34(9)28(17)30(45-21(5)38)35(33(7,8)42)16-25(43-19(3)36)18(2)27(35)29(31(34)46-22(6)39)47-32(41)23-13-11-10-12-14-23/h10-14,24-26,28-31,40,42H,1,15-16H2,2-9H3	[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate	CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4	1.89999998	5321678;102403216	COCONUT:(CNP0148885);KNApSAcK:(41155);Natural Products:(UNPD127992 UNPD99493);PubChem:(5321678 102403216);SuperNatural:(SN00269417 SN00168676 SN00278069)	3178514	679.27434	938.0699999999999	11849_sirius_12721	12721
-5684	1	1	1	7	0.20820258324955504	-744.9893111916858	0.36532663316582914	52.86894162100899	C38H41NO14	[M + H]+	RAKYFUWUKQOFPL	InChI=1S/C38H41NO14/c1-21(40)48-20-37-26(50-34(45)25-15-17-47-19-25)14-16-36(5,46)38(37)30(49-22(2)41)28(35(3,4)53-38)29(31(37)52-32(43)23-10-8-7-9-11-23)51-33(44)24-12-13-27(42)39(6)18-24/h7-13,15,17-19,26,28-31,46H,14,16,20H2,1-6H3	null	CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN(C(=O)C=C5)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C6=COC=C6	2.42091584	""	COCONUT:(CNP0294532);Natural Products:(UNPD170206);SuperNatural:(SN00230725)	3178496	736.2607	720.3778125	8909_sirius_9510	9510
-5685	1	1	3	3	0.2081238840988249	-131.90318995701583	0.9999999999999999	50.732342273187896	C13H17NO4	[M - H4O2 + H]+	MMWIQMZOZJKIKO	InChI=1S/C13H17NO4/c15-8-13(9-16,10-17)14-12(18)7-6-11-4-2-1-3-5-11/h1-7,15-17H,8-10H2,(H,14,18)	N-(1,1-Bis(hydroxymethyl)-2-hydroxyethyl)cinnamamide	C1=CC=C(C=C1)C=CC(=O)NC(CO)(CO)CO	-0.5	35441;6434092	PubChem:(35441 6434092);PubChem class - safety and toxic	67108866	216.10227	394.86866959068925	3280_sirius_3382	3382
-5686	1	1	3	3	0.20810642014124323	-173.92866335758794	0.9999999999999999	58.6551282773032	C15H15NO3	[M + H]+	FORCEYYIYKUJGA	InChI=1S/C15H15NO3/c1-18-12-9-7-11(8-10-12)15(17)16-13-5-3-4-6-14(13)19-2/h3-10H,1-2H3,(H,16,17)	Oprea1_458951	COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2OC	2.89207244	346050	PubChem class - safety and toxic;PubChem:(346050);PubMed	67108930	258.1127	325.80125	2433_sirius_2505	2505
-5687	1	1	3	3	0.2081034108863556	-84.63601251265926	0.9999999999999999	70.77424641122292	C15H14N2O2	[M + H]+	PLOYCGFJCRPJIW	InChI=1S/C15H14N2O2/c1-10-6-8-11(9-7-10)15(19)17-13-5-3-2-4-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)	Oprea1_498119	CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)N	2.39685559	819647	COCONUT:(CNP0364043);PubChem:(819647);SuperNatural:(SN00118264);PubMed;ZINC bio:(ZINC00335458)	3153986	255.11314	437.67078125	3692_sirius_3810	3810
-5688	1	1	1	1	0.20809914127303175	-79.39962998460584	0.9999999999999999	194.60075882841545	C18H16O5	[M + H]+	VSFZYCDPDWSYSS	InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3	Oprea1_622775	COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)OC	3.46413183	154227	COCONUT:(CNP0331150);KNApSAcK:(3828);Natural Products:(UNPD95921);PubChem:(154227);SuperNatural:(SN00000753);ZINC bio:(ZINC00057905);additional;MeSH:(154227);Training Set;PubMed	3727446	313.10752	670.8475781249999	7875_sirius_8362	8362
-5689	1	1	1	1	0.2080704398494563	-274.2478157385306	0.9999999999999999	69.8204919413522	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.43237	980.806640625	12486_sirius_13436	13436
-5690	1	1	1	1	0.20799184569090753	-82.69299941597869	0.9999999999999999	26.85137315301779	C21H26O5	[M + Na]+	YRLPIFOGCBUSPJ	InChI=1S/C21H26O5/c1-6-7-15-8-11-18(20(12-15)24-4)26-14(2)21(25-5)16-9-10-17(22)19(13-16)23-3/h6-14,21-22H,1-5H3	null	CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)OC)OC	4.30000019	14015410	COCONUT:(CNP0157054);Natural Products:(UNPD77940);PubChem:(14015410);SuperNatural:(SN00316350)	3178498	381.16787	676.46232421875	8057_sirius_8571	8571
-5691	1	1	1	1	0.20796569902396464	-158.2137389278959	0.9999999999999999	28.778317749216193	C17H17NO3	[M + H]+	SHCGJEMNCXKPBZ	InChI=1S/C17H17NO3/c1-20-14-9-10-16(21-2)15(12-14)18-17(19)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,18,19)	N-(2,5-dimethoxyphenyl)-3-phenylacrylamide	COC1=CC(=C(C=C1)OC)NC(=O)C=CC2=CC=CC=C2	3.0999999	1812140;969377;969378	PubChem:(1812140 969377 969378);PubChem class - safety and toxic	67108866	284.12854	623.0395486450195	6869_sirius_7262	7262
-5692	1	5	1	2	0.2079295596605649	-180.54210987609267	0.011055276381909548	76.29574714006193	C12H20N2O4	[M + Na]+	KCHBZKXCYRHBDY	InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2	4,7,10,13-Tetraoxahexadecanedinitrile	C(COCCOCCOCCOCCC#N)C#N	-1.0	93786	PubChem:(93786);NORMAN:(NS00033778)	262146	279.13153	488.0922344970703	4377_sirius_4539	4539
-5693	1	1	1	4	0.20791828071625734	-8.673629364368649	0.8839195979899497	56.91556273134894	C26H34O11	[M + H3N + H]+	AHYOMNWKYGMYMB	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3	null	COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O	0.5	10075432;25061234;25061482;23843970;44560003;53483794;74191750;93473216;93473217;93473218;98642852	COCONUT:(CNP0218396);HMDB:(38927);KNApSAcK:(40746);Natural Products:(UNPD125851 UNPD105693 UNPD127620 UNPD147013);PubChem:(10075432 25061234 25061482 23843970 44560003 53483794 74191750 93473216 93473217 93473218 98642852);SuperNatural:(SN00038849 SN00038847 SN00163276 SN00312594 SN00365558 SN00038850 SN00038848);ZINC bio:(ZINC38143820 ZINC38143821 ZINC38143822 ZINC38143823);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	540.24481	304.157578125	2144_sirius_2201	2201
-5694	1	1	1	1	0.20790969652994923	-178.1248261841631	0.9999999999999999	31.74782358259282	C20H25NO3	[M + Na]+	BPSWISYORIWKCT	InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)	null	CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2	4.52183676	11012859;85366440	COCONUT:(CNP0192538);HMDB:(33447);Natural Products:(UNPD139013);PubChem:(11012859 85366440);SuperNatural:(SN00158581);PubChem class - bio and metabolites;MeSH:(11012859);PubMed	19955790	350.17284	693.4074441370951	8364_sirius_8917	8917
-5695	1	2	1	2	0.20789954518488687	-252.3124312597832	0.09195979899497489	45.22639532857702	C27H37N5O5	[M + H]+	FNAJZGJPYUNJBY	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)OC1CN(C)C(=O)NC3=CC=CC=C3)C(C)CO	2.4000001	44202778;44494679;44494727;44494846;44496653;44499306;44499734	PubChem:(44202778 44494679 44494727 44494846 44496653 44499306 44499734);PubMed;CHEBI:(113771 108714 113818 108786)	98	512.28664	502.71027343749995	4576_sirius_4756	4756
-5696	1	1	1	1	0.20787438581045212	-218.45230562371867	0.9999999999999999	116.32578816473311	C21H37NOS	[M + H]+	QTLNBXSWZYCLTF	InChI=1S/C21H37NOS/c1-5-6-7-8-9-10-15-22-18(4)21(23)19-11-13-20(14-12-19)24-16-17(2)3/h11-14,17-18,21-23H,5-10,15-16H2,1-4H3	1-[4-(2-methylpropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SCC(C)C)O	6.30000019	3042871	PubChem:(3042871);PubChem class - safety and toxic	67108866	352.26727	956.60765625	12136_sirius_13038	13038
-5697	1	1	1	4	0.2077217069963688	-70.87609259056683	0.09949748743718594	36.130522799836605	C23H38O4	[M + K]+	LWXLRBPWKGXXED	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3	1-eicsoatetraenoyl-glycerol	CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(CO)O	5.77455807	53480987;138206977	COCONUT:(CNP0001927);HMDB:(11579);PubChem:(53480987 138206977);YMDB Mine;PubChem class - bio and metabolites	34378612746	417.23965	848.5961306487768	10545_sirius_11294	11294
-5698	1	1	1	1	0.20767908490404566	-504.3821418607467	0.9994974874371858	42.471148930652454	C32H36N2O9	[M + H]+	YJGFOEMLJCZCLE	InChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3	null	COC1=C(C(=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)O	1.89999998	71754313;90489199;99804763;99804764;99804765;133142004;135637626	COCONUT:(CNP0169902);PubChem:(71754313 90489199 99804763 99804764 99804765 133142004 135637626);SuperNatural:(SN00114118);ZINC bio:(ZINC79193178)	3153922	593.25039	557.8387499999999	5606_sirius_5880	5880
-5699	1	1	1	1	0.20761323342053664	-349.3480393228254	0.0	31.777890894267454	C32H34N2O8	[M + H]+	SAFJSNDJNDGTDB	InChI=1S/C32H34N2O8/c1-19-13-23(35)22(17-34-11-9-33(10-12-34)16-20-5-7-24-26(14-20)41-18-40-24)31-28(19)29(36)27(42-31)15-21-6-8-25(37-2)32(39-4)30(21)38-3/h5-8,13-15,35H,9-12,16-18H2,1-4H3	null	CC1=CC(=C(C2=C1C(=O)C(=CC3=C(C(=C(C=C3)OC)OC)OC)O2)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6)O	4.5	56686479;76394817	COCONUT:(CNP0176994);PubChem:(56686479 76394817);SuperNatural:(SN00155169);ZINC bio:(ZINC71388993)	3153922	575.24	528.65125	5020_sirius_5230	5230
-5700	1	1	1	1	0.2076055127382407	-312.54870470127275	0.9999999999999999	38.248639600107275	C18H23NO6	[M + Na]+	RXUCKNDISMIWQP	InChI=1S/C18H23NO6/c1-22-11-6-9-8-19(21)5-4-18-16(19)13(10(9)7-12(11)23-2)14(20)15(24-3)17(18)25-18/h6-7,13-17,20H,4-5,8H2,1-3H3	null	COC1C(C2C3C4(C1O4)CC[N+]3(CC5=CC(=C(C=C25)OC)OC)[O-])O	-0.107920922	""	Natural Products:(UNPD226985)	32768	372.14225	493.342623873353	4449_sirius_4616	4616
-5701	1	1	1	1	0.2075706191929955	-285.5396120177995	0.9999999999999999	63.54739237246484	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26077	621.4079418945313	6839_sirius_7230	7230
-5702	1	1	1	1	0.20756986324056584	-165.01445982284497	0.9999999999999999	200.61091499463714	C29H38O4	[M + H]+	AQKDBFWJOPNOKZ	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,17,22H,9-14,16H2,1-6H3,(H,32,33)	null	CC1C2=CC=C3C(C2=CC(=O)C1=O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	5.69999981	53656716;73707365;73707418	COCONUT:(CNP0209496);Natural Products:(UNPD185915);PubChem:(53656716 73707365 73707418);SuperNatural:(SN00292811)	3178498	451.28477	986.5037500000001	12575_sirius_13546	13546
-5703	1	1	1	1	0.20753937149560867	-111.699149924479	0.9999999999999999	56.315673003503036	C19H18O3	[M + H]+	ZWOWJNDTICMQMK	InChI=1S/C19H18O3/c1-20-17-9-7-16(8-10-17)6-4-3-5-15-22-19-13-11-18(21-2)12-14-19/h3,5,7-14H,15H2,1-2H3	null	COC1=CC=C(C=C1)C#CC=CCOC2=CC=C(C=C2)OC	4.4000001	9994590;131753101	COCONUT:(CNP0225875);HMDB:(41305);Natural Products:(UNPD102104);PubChem:(9994590 131753101);PubChem class - bio and metabolites	18907146	295.13315	712.8900000000001	8710_sirius_9291	9291
-5704	1	1	1	1	0.20753399372872883	-40.05757597983548	0.9999999999999999	123.66808542682108	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17986	725.0824278259278	8991_sirius_9602	9602
-5705	1	1	1	1	0.2075057890675416	-309.7944119956303	0.9989949748743717	32.17565761856308	C17H22N2O4S	[M + H]+	QOMWKIDXUJSLJO	InChI=1S/C17H22N2O4S/c1-22-14-6-4-5-12-7-9-19(16(12)14)11-15(20)18-13(8-10-24-3)17(21)23-2/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,20)	null	COC1=CC=CC2=C1N(C=C2)CC(=O)NC(CCSC)C(=O)OC	2.4000001	39378118;85510967	COCONUT:(CNP0192327);PubChem:(39378118 85510967);SuperNatural:(SN00099057);ZINC bio:(ZINC32124270)	3153922	351.13805	320.45828125	2344_sirius_2413	2413
-5706	1	1	1	1	0.20749409427187512	-336.9029395653122	0.9999999999999999	39.99377792181136	C31H34N2O6	[M + H]+	MEFDZUTUOWGCEJ	InChI=1S/C31H34N2O6/c1-5-38-26-18-22(11-14-25(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)24-13-12-23(17-20(24)2)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3	1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCOC1=C(C=CC(=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)O	4.80000019	3378808;5808887;4446127;6112493;28630353;28630357;98386588;98386589	PubChem:(3378808 5808887 4446127 6112493 28630353 28630357 98386588 98386589);PubChem class - safety and toxic	67108866	531.24898	547.8976098632812	5434_sirius_5685	5685
-5707	1	2	1	6	0.20746472598753282	-263.25761900814666	0.02311557788944724	86.94717841468213	C31H48O16	[M + H]+	FLJKFRKXSGKIEW	InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)	Inerminoside A	CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CCC4(C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO	-1.10000002	4532976;11972489;25199979;25203899;45115024;54608174	COCONUT:(CNP0140376);MeSH:(11972489 54608174);PubChem:(4532976 11972489 25199979 25203899 45115024 54608174);PubMed	2097222	677.30267	362.879375	2919_sirius_3004	3004
-5708	1	1	1	1	0.20743053382125035	-13.482522308955009	0.9999999999999999	40.66230996081155	C28H38O13	[M + H3N + H]+	PACBNJFGEWTGCE	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3	null	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO	0.400000006	10438246;24121292;71716979;74256819;93472806;93472808;93472809;98642928	COCONUT:(CNP0258204);HMDB:(41148);Natural Products:(UNPD135754 UNPD22250 UNPD151786);PubChem:(10438246 24121292 71716979 74256819 93472806 93472808 93472809 98642928);SuperNatural:(SN00375397 SN00225558 SN00038658 SN00038657 SN00038656 SN00038659);ZINC bio:(ZINC38139799 ZINC38139801 ZINC38139802 ZINC38139803);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	600.2666	310.89750000000004	2224_sirius_2282	2282
-5709	1	1	1	1	0.20742991643675726	-365.64830171694194	0.9999999999999999	74.8278498260627	C25H35NO4	[M + H]+	FMVXJSPIXBVJDR	InChI=1S/C25H35NO4/c1-4-5-6-7-8-9-10-14-17-24(27)29-20(2)21(3)30-25(28)23(19-26)18-22-15-12-11-13-16-22/h11-13,15-16,18,20-21H,4-10,14,17H2,1-3H3	3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl undecanoate	CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)C(=CC1=CC=CC=C1)C#N	7.5	3068944;6448216	PubChem:(3068944 6448216);PubChem class - safety and toxic	67108866	414.26478	812.62	10104_sirius_10824	10824
-5710	1	1	1	1	0.20733717224338727	-80.02573038667303	0.9999999999999999	178.52350873157118	C20H22O5	[M + H]+	RNTCLCBMCDZPHW	InChI=1S/C20H22O5/c1-5-7-13-9-15(23-3)19(21)17(11-13)25-18-12-14(8-6-2)10-16(24-4)20(18)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	null	COC1=CC(=CC(=C1O)OC2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.73072338	""	COCONUT:(CNP0116566);Natural Products:(UNPD229896)	2129920	343.15405	590.6096875000001	6264_sirius_6605	6605
-5711	1	1	1	1	0.20728465711348573	-35.14879213966381	0.9999999999999999	93.25597636364856	C20H39NO	[M + H]+	JZJYYCFYGXPUMF	InChI=1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)	Oleoyl Ethyl Amide	CCCCCCCCC=CCCCCCCCC(=O)NCC	7.4000001	17847637;44270319;53394482;53442596	NORMAN:(NS00016768);MeSH:(53442596);PubChem:(17847637 44270319 53394482 53442596);PubMed;additional	786502	310.31076	947.0110986328125	11964_sirius_12846	12846
-5712	1	1	1	1	0.20726526425463027	-150.9039988708678	0.9999999999999999	16.44303385042266	C28H50N2O2	[M + Na]+	QGKITQHJONXIQV	InChI=1S/C28H50N2O2/c1-21(2)19-29(20-22(3)4)27(31)25-17-11-12-18-26(25)28(32)30(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h21-26H,5-20H2,1-4H3	Lithium ionophore III	CC(C)CN(CC(C)C)C(=O)C1CCCCC1C(=O)N(C2CCCCC2)C3CCCCC3	7.0	622407;13828230;21120833	MeSH:(622407 13828230);PubChem:(622407 13828230 21120833);PubMed	70	469.37686	709.0066431808472	8641_sirius_9213	9213
-5713	1	1	1	1	0.20721111918956256	-183.25704009342002	0.9989949748743718	82.13855690563165	C25H34O10	[M + H3N + H]+	BASHMUPTLJHSQJ	InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3	Soularubinone	CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)CC(C)(C)O	-0.5	100035;441809;10345630;118701223	COCONUT:(CNP0324453);KNApSAcK:(3732);Natural Products:(UNPD44626);PubChem:(100035 441809 10345630 118701223);SuperNatural:(SN00157959);CHEBI:(9208);MeSH:(100035 441809 10345630 118701223);KEGG:(C08784);PubMed	3178870	512.25	623.4081249999999	6887_sirius_7281	7281
-5714	1	1	1	1	0.2070977317430852	-126.28001463036247	0.9999999999999999	109.43191842092122	C19H30O10	[M + H]+	SBEAYYBOUQWTHI	InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2	null	C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4	-1.22170246	""	COCONUT:(CNP0101278)	2097152	419.19195	391.84375	3236_sirius_3334	3334
-5715	1	1	1	1	0.20702532716601238	-474.75006185645293	0.9999999999999999	47.89793641036961	C27H35NO14	[M + H]+	CVFZSRPOBLFHKU	InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3	null	CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)[O-])O)C=C	-1.35952461	""	COCONUT:(CNP0130788);SuperNatural:(SN00165505)	3145728	598.21451	222.421875	1043_sirius_1073	1073
-5716	1	1	1	1	0.20699840451585222	-1.8611064456484387	0.9999999999999999	129.7750006201643	C39H68O5	[M + H]+	MQGBAQLIFKSMEM	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3	Glyceryl dilinoleate	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	13.0	102819;6436941;6438297;9543729;9830470;14275400;14275401;44584138;54085621;54085622;71768144	HMDB:(7248);SuperNatural:(SN00329931 SN00270555);additional;MeSH:(6438297);PubMed;NORMAN:(NS00013694);COCONUT:(CNP0171209);Natural Products:(UNPD47978 UNPD97256);PubChem:(102819 6436941 6438297 9543729 9830470 14275400 14275401 44584138 54085621 54085622 71768144);YMDB Mine;CHEBI:(77127 75854);PubChem class - bio and metabolites;Training Set	34380497006	617.515	1034.809577590031	13068_sirius_14101	14101
-5717	1	1	1	1	0.20699416067183105	-246.9895225611028	0.9999999999999999	113.09394803311551	C22H25NO4	[M + H]+	SOISBULZSMXAEP	InChI=1S/C22H25NO4/c1-25-20-12-16-7-9-23(14-18(16)13-21(20)26-2)22(24)6-4-15-3-5-19-17(11-15)8-10-27-19/h3,5,11-13H,4,6-10,14H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)C(=O)CCC3=CC4=C(C=C3)OCC4)OC	3.0999999	71754696	COCONUT:(CNP0400804);PubChem:(71754696);SuperNatural:(SN00115435)	3145730	368.18601	748.2230859375	9341_sirius_9984	9984
-5718	1	1	1	1	0.20691490021675027	-393.58074616790196	0.9999999999999999	78.04832331654809	C29H35NO8	[M + H]+	MPPSSZWVJZPPHO	InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)	2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid	CC(=O)OC1CC(C(C2C1(C(=O)C(CC2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC#N)C(C)(C)C(=O)O	3.5	10256306;15548729;101180846	COCONUT:(CNP0127856);KNApSAcK:(44973);Natural Products:(UNPD44743);PubChem:(10256306 15548729 101180846)	2129938	526.2447	536.0118749999999	5198_sirius_5426	5426
-5719	1	1	1	1	0.20690959632512962	-73.53802709396484	0.9979899497487437	34.03727284534408	C22H24O7	[M + Na]+	SKZNJIJSGSQNJQ	InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3	null	COC1=CC(=CC(=C1O)OC)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	46231908;75180349	MeSH:(46231908);PubChem:(46231908 75180349);PubMed	70	423.142	701.5862500000001	8471_sirius_9030	9030
-5720	1	1	1	1	0.20690899877812888	-242.95536025882586	0.0	44.48661909212713	C23H25NO5	[M + H]+	NAABCJZEFYMJAQ	InChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3	3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidinylmethyl)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2CN3CCCC3)O)C4=C(C=C(C=C4)OC)OC	3.4000001	8015819;6236055;44668120	COCONUT:(CNP0058373 CNP0389244);PubChem:(8015819 6236055 44668120);SuperNatural:(SN00076224);ZINC bio:(ZINC06623780)	3153922	396.18142	569.8499999999999	5801_sirius_6094	6094
-5721	1	1	3	3	0.20690398354449996	-51.894212443189964	0.9999999999999999	117.94734424597797	C40H54O2	[M - H2O + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	549.40959	996.305751953125	12699_sirius_13695	13695
-5722	1	1	1	1	0.2068573757194576	-95.69321009043948	0.9999999999999999	207.13854552989685	C21H24O6	[M + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	373.16511	715.401796875	8845_sirius_9439	9439
-5723	1	1	1	1	0.20684927538838763	-16.867885568843377	0.9999999999999999	82.7648435247281	C27H30O15	[M + H]+	FYTOTHFWELWOCG	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2	Flavosativaside	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-1.39999998	5280641;14427440;44257704;44257714;46931103;95224198;95224199;95224200;95224201;101740946;124903475;124903476;124462722;124462723	SuperNatural:(SN00040188 SN00397785 SN00303934 SN00040190 SN00040191 SN00040189 SN00317661);ZINC bio:(ZINC67910776 ZINC67910778 ZINC67910780 ZINC67910783);additional;Plantcyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE);COCONUT:(CNP0177349);KNApSAcK:(6392);Natural Products:(UNPD98614 UNPD66995 UNPD122657);PubChem:(5280641 14427440 44257704 44257714 46931103 95224198 95224199 95224200 95224201 101740946 124903475 124903476 124462722 124462723);CHEBI:(57842 16631);PubChem class - bio and metabolites;KEGG:(C04024);Training Set;Biocyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE)	20638002	595.16596	282.2746641474264	1763_sirius_1809	1809
-5724	1	1	1	1	0.2068416044274699	-85.8373855137518	0.9999999999999999	63.790707748428275	C20H25NO5	[M + H]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	360.18093	441.74703124999996	3770_sirius_3890	3890
-5725	1	1	4	4	0.20680635657276142	-189.77415886036542	0.9964824120603014	39.28321401665343	C23H28O6	[M + H3N + H]+	ZOPMRKPKXCYODT	InChI=1S/C23H28O6/c1-12-13(2)22(15-9-17(25-4)18(26-5)10-16(15)24-3)21(12)14-7-19(27-6)23-20(8-14)28-11-29-23/h7-10,12-13,21-22H,11H2,1-6H3	6-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-1,3-benzodioxole	CC1C(C(C1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C=C4OC)OC)OC)C	4.80000019	5319902;102013936;102013937	COCONUT:(CNP0145777);KNApSAcK:(37518);Natural Products:(UNPD26864);PubChem:(5319902 102013936 102013937);SuperNatural:(SN00158845)	3178514	418.22307	519.2925	4846_sirius_5049	5049
-5726	1	1	1	1	0.20674693777511438	-866.9474798085348	0.9999999999999999	75.7160287794399	C40H59NO8	[M + H]+	XGEKVDWEDUNYMQ	InChI=1S/C40H59NO8/c1-24(2)25-7-8-29-31(43)9-13-36(23-42)32-10-14-35-11-4-5-12-37-28(22-41-15-6-16-48-3)18-26(34(35)30(37)19-33(44)49-37)20-39(35,46)38(32,45)21-27(17-25)40(29,36)47/h18-19,23-27,29,31-32,34,41,43,45-47H,4-17,20-22H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCCC6)C(=C7)C[NH2+]CCCOC)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0030263 CNP0087969);SuperNatural:(SN00168821)	3145728	682.43173	1024.4475000000002	12991_sirius_14012	14012
-5727	1	1	1	4	0.2066064918619565	-291.1660957767905	0.35778894472361805	42.92440978296653	C27H27N5O3	[M + Na]+	GKGFVZJAYZPDHL	InChI=1S/C27H27N5O3/c1-3-35-23-10-9-18(15-24(23)34-2)25-26-20(19-7-4-5-8-21(19)30-26)16-22(31-25)27(33)29-11-6-13-32-14-12-28-17-32/h4-5,7-10,12,14-17,30H,3,6,11,13H2,1-2H3,(H,29,33)	1-(4-ethoxy-3-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCCN4C=CN=C4)C5=CC=CC=C5N3)OC	4.0	5917566	COCONUT:(CNP0384949);PubChem:(5917566);ZINC bio:(ZINC08918545)	2105346	492.19966	670.06109375	7823_sirius_8305	8305
-5728	1	1	1	1	0.2066010382186724	-387.58069628805345	0.9999999999999999	72.28259985448959	C26H39NO4	[M + H]+	FGQLARCWVTZUQM	InChI=1S/C26H39NO4/c1-8-14(3)21-23(29)26(24(30)27(21)7)16(5)25(6,31)18-10-9-17-12-13(2)11-15(4)19(17)20(18)22(26)28/h9-10,13-21,31H,8,11-12H2,1-7H3	(1S,2S,4aS,4bR,5R,7S,8aR,10aS)-5''-butan-2-yl-1-hydroxy-1,1'',2,5,7-pentamethylspiro[4a,4b,5,6,7,8,8a,10a-octahydro-2H-phenanthrene-3,3''-pyrrolidine]-2'',4,4''-trione	CCC(C)C1C(=O)C2(C(C(C3C=CC4CC(CC(C4C3C2=O)C)C)(C)O)C)C(=O)N1C	4.5999999	11568151;11201229;42618514;44631661	MeSH:(11201229);PubChem:(11568151 11201229 42618514 44631661);PubMed	70	430.29554	848.96375	10541_sirius_11288	11288
-5729	1	1	1	3	0.20658178514874317	-201.2296906191883	0.9532663316582914	52.83468097188735	C22H29NO5	[M + H]+	WMSPKGAVDAXCBO	InChI=1S/C22H29NO5/c1-5-23(12-11-17-9-7-6-8-10-17)13-14-28-22(24)18-15-19(25-2)21(27-4)20(16-18)26-3/h6-10,15-16H,5,11-14H2,1-4H3	2-[ethyl(phenethyl)amino]ethyl 3,4,5-trimethoxybenzoate	CCN(CCC1=CC=CC=C1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC	4.0	3051153	PubChem:(3051153);PubChem class - safety and toxic	67108866	388.21225	548.58125	5445_sirius_5700	5700
-5730	1	1	1	4	0.20654335104274493	-279.58130989560834	0.6864321608040203	41.649208382360314	C24H26N2O6	[M + H]+	AWRIZEHFKOYTEE	InChI=1S/C24H26N2O6/c1-14-11-20(27)23(24(28)25-18-12-16(29-3)7-9-21(18)31-5)15(2)26(14)19-13-17(30-4)8-10-22(19)32-6/h7-13H,1-6H3,(H,25,28)	N,1-bis(2,5-dimethoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=C(C=CC(=C2)OC)OC)C)C(=O)NC3=C(C=CC(=C3)OC)OC	3.5	3062176	PubChem class - safety and toxic;PubChem:(3062176);PubMed	67108930	439.18731	421.1171875	3534_sirius_3649	3649
-5731	1	2	1	1	0.20643541600884135	-116.25634404976284	0.9999999999999999	64.61738054036239	C19H26O13	[M + H3N + H]+	MMVLVHFEKMGNDI	InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate	C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-2.67069006	11259755	COCONUT:(CNP0102600);Natural Products:(UNPD51526);PubChem:(11259755);PubMed	2129986	480.17193	185.6421960449219	734_sirius_754	754
-5732	1	1	1	1	0.20641114169968205	-210.8732300592857	0.9994974874371859	44.597155901151964	C24H29N3O3	[M + H]+	BGFKQPAAYJCZIP	InChI=1S/C24H29N3O3/c1-24(2)17-26(22(28)18-9-5-4-6-10-18)16-19-15-25(13-14-27(19)24)23(29)20-11-7-8-12-21(20)30-3/h4-12,19H,13-17H2,1-3H3	null	CC1(CN(CC2N1CCN(C2)C(=O)C3=CC=CC=C3OC)C(=O)C4=CC=CC=C4)C	2.79999995	124873500	PubChem:(124873500);COCONUT:(CNP0017292)	2097154	408.22891	533.539765625	5149_sirius_5373	5373
-5733	1	3	1	7	0.20641031083168457	-388.1795279323139	0.06331658291457287	51.202543838374396	C45H54N4O8	[M + H]+	GBABOYUKABKIAF	InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3	Exelbine	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	4.8206706	5672;60780;355119;5311497;6426842;13200033;17757242;21780850;24847910;44424639;46931011;53828817;57369433;58649030;73265388;71752961;71752963;70927901;73707409;71296871;90782478;89691920;91869801;101615296;118244650;122630620;122683229;124857660;124857661;124857662;124857663;129010284;130330334;130330429;129427042;129627468;131708123;134731649;135021198;135391154;138106918;138107260;137795363	HMDB:(14505);additional;HSDB:(71486-22-1);MeSH:(5672 60780 5311497 13200033 44424639 71752961);PubMed;NORMAN:(NS00003348);COCONUT:(CNP0347725);PubChem:(5672 60780 355119 5311497 6426842 13200033 17757242 21780850 24847910 44424639 46931011 53828817 57369433 58649030 73265388 71752961 71752963 70927901 73707409 71296871 90782478 89691920 91869801 101615296 118244650 122630620 122683229 124857660 124857661 124857662 124857663 129010284 130330334 130330429 129427042 129627468 131708123 134731649 135021198 135391154 138106918 138107260 137795363);CHEBI:(94502 93786 480999);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	120341102	779.39813	468.15999999999997	4120_sirius_4262	4262
-5734	1	1	1	1	0.20639951443198068	-331.8001369182959	0.9999999999999999	34.25632529054544	C32H38N2O9	[M + Na]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	617.24755	638.1249609375	7239_sirius_7672	7672
-5735	1	1	1	3	0.20639353864111984	-546.9469291538877	0.9552763819095478	37.273240199146244	C22H29NO9	[M + Na]+	HLGSHDLKGYMREZ	InChI=1S/C22H29NO9/c1-11-7-8-12(2)17(9-11)31-22-19(23-13(3)24)21(30-16(6)27)20(29-15(5)26)18(32-22)10-28-14(4)25/h7-9,18-22H,10H2,1-6H3,(H,23,24)	Phenylethyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-b-D-glucopyranoside	CC1=CC(=C(C=C1)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.70000005	3735610;9538844;42580350;42580351;42580352;42580353;51471385;51471386;51471387;51471388;124759665;124759666;124759667;124759668	COCONUT:(CNP0372961);PubChem:(3735610 9538844 42580350 42580351 42580352 42580353 51471385 51471386 51471387 51471388 124759665 124759666 124759667 124759668);SuperNatural:(SN00077229);ZINC bio:(ZINC08433333)	3153922	474.17383	178.18839363098147	693_sirius_713	713
-5736	1	1	1	3	0.2063093446733284	-381.711378074888	0.942713567839196	52.06584098156086	C15H25N5O4	[M + Na]+	NMXKFWOEASXOGB	InChI=1S/C15H25N5O4/c1-4-8(2)12(20-13(21)9(3)16)14(22)19-11(15(23)24)5-10-6-17-7-18-10/h6-9,11-12H,4-5,16H2,1-3H3,(H,17,18)(H,19,22)(H,20,21)(H,23,24)	2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)N	-2.4000001	448482;18218415	PubChem:(448482 18218415);PubChem class - bio and metabolites	16777218	362.17893	407.62187500000005	3407_sirius_3520	3520
-5737	1	1	1	1	0.2062756298128104	-194.61703637450793	0.9999999999999999	76.65083098119183	C13H12O2	[M + H]+	VTXLTXPNXYLCQD	InChI=1S/C13H12O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2	Diphenoxymethane	C1=CC=C(C=C1)OCOC2=CC=CC=C2	3.51771641	78183	NORMAN:(NS00031429);MeSH:(78183);PubChem:(78183);PubMed	262214	201.09121	638.8473437499999	7252_sirius_7687	7687
-5738	1	2	1	1	0.2062220872711825	-124.65049136132025	0.9999999999999999	111.60692852836688	C17H24O11	[M + H3N + H]+	WUZGENDUAYSYJW	InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3	7,8-Dehydropenstemoside	CC1=CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O	-2.70000005	6325042;11338644;23304335;70684135	COCONUT:(CNP0271932);KNApSAcK:(38314);Natural Products:(UNPD56588 UNPD144262 UNPD203186);PubChem:(6325042 11338644 23304335 70684135);SuperNatural:(SN00160887 SN00393612 SN00314603);MeSH:(11338644 70684135);PubMed	3178582	422.16641	184.08982421874998	727_sirius_747	747
-5739	1	2	1	10	0.20615074140893774	-327.65183816585636	0.11809045226130654	54.02929654649944	C25H28N2O5	[M + K]+	YAWURVGPVQWWHE	InChI=1S/C25H28N2O5/c1-4-14-31-27-17(2)22(25(28)29)15-19-10-12-21(13-11-19)30-16-23-18(3)32-24(26-23)20-8-6-5-7-9-20/h5-13,22H,4,14-16H2,1-3H3,(H,28,29)	alpha-acyl-beta-phenylpropanoic acid deriv., 11l	CCCON=C(C)C(CC1=CC=C(C=C1)OCC2=C(OC(=N2)C3=CC=CC=C3)C)C(=O)O	5.0999999	11247579;16758209;139033504	PubChem:(11247579 16758209 139033504);PubMed;PubChem class - bio and metabolites	16777282	475.16168	588.76625	6228_sirius_6566	6566
-5740	1	1	1	1	0.2061098224934016	-122.72773001563361	0.9999999999999999	159.56488995251715	C15H16O3	[M + H]+	CTXCWPVELDJQRF	InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3	(3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione	CC1=C2C(CC3=C(C(=O)OC3C1)C)C(=CC2=O)C	1.0	3013843	COCONUT:(CNP0257928);Natural Products:(UNPD135593);PubChem:(3013843);SuperNatural:(SN00322164);PubMed	3178562	245.11772	542.013125	5326_sirius_5565	5565
-5741	1	1	1	1	0.2059485686540228	-324.87922832287535	0.9999999999999999	60.277462004314245	C17H21NO6	[M + H]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	336.14466	382.82500000000005	3120_sirius_3211	3211
-5742	1	1	1	1	0.20593124159305223	-331.25668519743306	0.9999999999999999	78.21937726602619	C27H29NO6	[M + H]+	RTMVTUCYTPWNOV	InChI=1S/C27H29NO6/c1-16(2)15-33-20-6-7-21-17(3)22(27(30)34-23(21)12-20)13-26(29)28-9-8-18-10-24(31-4)25(32-5)11-19(18)14-28/h6-7,10-12H,1,8-9,13-15H2,2-5H3	3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	3.9000001	16409471	COCONUT:(CNP0393836);PubChem:(16409471);SuperNatural:(SN00079160);ZINC bio:(ZINC08765391)	3153922	464.2071	668.1196875	7784_sirius_8260	8260
-5743	1	1	1	1	0.2059203570676611	-172.4377403142021	0.9999999999999999	157.20083833328408	C20H18O5	[M + H]+	QJSBINYNDXOXHY	InChI=1S/C20H18O5/c1-10-11(2)20(21)14-7-18-17(24-9-25-18)6-13(14)19(10)12-3-4-15-16(5-12)23-8-22-15/h3-7,10-11,19H,8-9H2,1-2H3	(6S,7R,8S)-8-(1,3-benzodioxol-5-yl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one	CC1C(C(=O)C2=CC3=C(C=C2C1C4=CC5=C(C=C4)OCO5)OCO3)C	4.0999999	10903863;14462035;23259659;102180986	COCONUT:(CNP0182735);KNApSAcK:(34751);Natural Products:(UNPD90389 UNPD119677);PubChem:(10903863 14462035 23259659 102180986);SuperNatural:(SN00392755 SN00383836)	3178514	339.12341	618.9862499999999	6799_sirius_7188	7188
-5744	1	1	1	1	0.20588584792540243	-37.846109143641726	0.9999999999999999	72.52409389952497	C20H25NO4	[M + H]+	MPYHGNAJOKCMAQ	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3	Tritopin	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC	3.29999995	92732;821396;442304;6947028;6947029;25201876;24180174	HMDB:(30211);SuperNatural:(SN00155232 SN00155231);ZINC bio:(ZINC00338223 ZINC00338225);additional;Plantcyc:(CPD-15937 CPD-8924);PubMed;NORMAN:(NS00041023);COCONUT:(CNP0066389 CNP0353044);KNApSAcK:(1875);Natural Products:(UNPD4357 UNPD66924);PubChem:(92732 821396 442304 6947028 6947029 25201876 24180174);CHEBI:(76102 75999 76106 76103 76101 76105 76001);PubChem class - bio and metabolites;KEGG:(C20712 C09555 C17592);Biocyc:(CPD-18895 CPD-15937 CPD-8924 CPD-9097)	20883834	344.18599	277.76625	1695_sirius_1737	1737
-5745	1	1	1	1	0.20588523136995882	-44.80893879957472	0.9999999999999999	71.28393402578719	C28H40O13	[M + H3N + H]+	DDRMVOZHGRHVOK	InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)32)5-16(11-29)17(12-30)6-15-9-20(38-3)27(21(10-15)39-4)41-28-26(35)25(34)24(33)22(13-31)40-28/h7-10,16-17,22,24-26,28-35H,5-6,11-13H2,1-4H3	(2S,3R,4S,5S,6R)-2-[4-[4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)CO	0.699999988	21636144	COCONUT:(CNP0316264);Natural Products:(UNPD1421);PubChem:(21636144);SuperNatural:(SN00378000)	3178498	602.28207	287.05781250000007	1842_sirius_1891	1891
-5746	1	1	2	2	0.20580153754716693	-360.8350219790424	0.9999999999999999	67.5460514829302	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26596	498.19917480468746	4537_sirius_4714	4714
-5747	1	1	1	1	0.20578914105456364	-409.6540289619688	0.9999999999999999	27.532498123600764	C21H25NO8	[M + Na]+	DKIIAZJUJVOENO	InChI=1S/C21H25NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3,5-9,16-17,20,23,25-27H,4,10H2,1-2H3,(H,22,24)(H,28,29)	5-(Acetylamino)-2,6-Anhydro-3,5-Dideoxy-3-[(2e)-3-(4-Methylphenyl)prop-2-En-1-Yl]-D-Glycero-D-Galacto-Non-2-Enonic Acid	CC1=CC=C(C=C1)CC=CC2=C(OC(C(C2O)NC(=O)C)C(=C(CO)O)O)C(=O)O	0.400000006	49795053	PubChem:(49795053);PubChem class - bio and metabolites	16777218	442.14814	294.93828125	1959_sirius_2011	2011
-5748	1	8	1	3	0.2057363738403519	-398.07810196228337	0.03768844221105527	24.056814734001836	C42H63O4P	[M + H3N + H]+	AZSKHRTUXHLAHS	InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3	tris(2,4-ditert-butylphenyl) phosphate	CC(C)(C)C1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C	15.0	14572930	COCONUT:(CNP0384083);PubChem:(14572930);PubMed;additional	2621506	680.48054	1019.2693796045746	12927_sirius_13943	13943
-5749	1	1	2	2	0.20573445552251243	-212.99857934638416	0.9999999999999999	38.17054391654088	C15H19NO5	[M - H2O + H]+	ZPTWGJWTXJLCIJ	InChI=1S/C15H19NO5/c1-19-12-9-11(10-13(20-2)15(12)18)3-4-14(17)16-5-7-21-8-6-16/h3-4,9-10,18H,5-8H2,1-2H3	N-(3,5-Dimetossi-4-idrossicinamoil)morfolina	COC1=CC(=CC(=C1O)OC)C=CC(=O)N2CCOCC2	1.0	209431;6445048	PubChem:(209431 6445048);PubChem class - safety and toxic	67108866	276.12357	404.381875	3386_sirius_3497	3497
-5750	1	4	1	2	0.20571222404148704	-229.9592203204273	0.9618090452261308	66.59720983943372	C23H38N2O4	[M + H]+	FEFAAEYMDHYUFL	InChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)	N-linolenoyl-glutamine	CCC=CCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)N)C(=O)O	4.5	394187;5928780;5470079;20832333;53794611;53794612;88219566;129664331	COCONUT:(CNP0248900);Natural Products:(UNPD92617);PubChem:(394187 5928780 5470079 20832333 53794611 53794612 88219566 129664331);SuperNatural:(SN00291696);MeSH:(129664331);PubMed	3178566	407.28916	817.8175	10158_sirius_10882	10882
-5751	1	1	1	1	0.20566440863762375	-215.06991724282148	0.9999999999999999	51.8409302457313	C22H21NO5	[M + H]+	WLWIUTBUEKNDSI	InChI=1S/C22H21NO5/c24-21(23-13-17-7-4-10-26-17)14-27-16-8-9-18-19(15-5-2-1-3-6-15)12-22(25)28-20(18)11-16/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,24)	N-(oxolan-2-ylmethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide	C1CC(OC1)CNC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4	2.79999995	1751314;1751315;3727038	COCONUT:(CNP0366315);PubChem:(1751314 1751315 3727038);SuperNatural:(SN00053274 SN00053275);ZINC bio:(ZINC02094686 ZINC02094687)	3153922	380.15001	552.355625	5535_sirius_5802	5802
-5752	1	1	1	1	0.2055870621638358	-223.4560822262841	0.9999999999999999	88.00863853045252	C16H21NO2	[M + H]+	GQCPXSPJJBYXGG	InChI=1S/C16H21NO2/c1-13(2)12-17-16(19)7-5-3-4-6-14-8-10-15(18)11-9-14/h3-5,7-11,13,18H,6,12H2,1-2H3,(H,17,19)	(E,E)-6-(4-Hydroxyphenyl)-N-(2-methylpropyl)-2,4-hexadienamide	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)O	3.5	6449390	PubChem class - safety and toxic;PubChem:(6449390);KEGG Mine	8657043458	260.16467	674.1525	7985_sirius_8489	8489
-5753	1	1	1	1	0.20547372079414278	-28.652554022231197	0.9999999999999999	76.02638761011592	C28H32O15	[M + H]+	XSAFLFYGYGKUKQ	InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3	Isospinosin	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	-1.10000002	11801844;44258332	COCONUT:(CNP0143613 CNP0377660);KNApSAcK:(6275);Natural Products:(UNPD345);PubChem:(11801844 44258332);SuperNatural:(SN00177465);KEGG:(C17837)	3178770	609.18203	334.5450000000001	2552_sirius_2629	2629
-5754	1	1	1	1	0.20542151900595818	-233.38138381552395	5.025125628140704E-4	32.301605890322264	C22H25NO10	[M + H]+	QTSUMWNLKZZILY	InChI=1S/C22H25NO10/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(33-18)32-17(10-23)16-8-6-5-7-9-16/h5-9,17-22H,11H2,1-4H3	(R)-Prunasin Tetraacetate	CC(=O)OCC1C(C(C(C(O1)OC(C#N)C2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C	1.20000005	71751863;96367558;96367559;101199568;101199569;131700708;133587847	COCONUT:(CNP0257674);Natural Products:(UNPD153681 UNPD152940);PubChem:(71751863 96367558 96367559 101199568 101199569 131700708 133587847)	2129922	464.15574	204.04375	885_sirius_910	910
-5755	1	1	1	1	0.20540791232803066	-223.4484560265801	0.9999999999999999	133.56093962605567	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26389	927.28	11666_sirius_12517	12517
-5756	1	5	1	5	0.20540518203523003	-501.27056018752637	0.033165829145728645	12.78166102755964	C40H42N6O2	[M + Na]+	PQIMYWBIGWAWPQ	InChI=1S/C40H42N6O2/c47-37(27-45-21-9-3-10-22-45)41-31-17-19-35-33(25-31)39(29-13-5-1-6-14-29)43-36-20-18-32(42-38(48)28-46-23-11-4-12-24-46)26-34(36)40(44-35)30-15-7-2-8-16-30/h1-2,5-8,13-20,25-26H,3-4,9-12,21-24,27-28H2,(H,41,47)(H,42,48)	2,8-Di(piperidinoacetamido)-6,12-diphenyldibenzo(b,f)(1,5)diazocine	C1CCN(CC1)CC(=O)NC2=CC3=C(N=C4C=CC(=CC4=C(N=C3C=C2)C5=CC=CC=C5)NC(=O)CN6CCCCC6)C7=CC=CC=C7	6.30000019	3076118;5747738	PubChem:(3076118 5747738);PubChem class - safety and toxic	67108866	661.32525	674.7410546875001	7994_sirius_8498	8498
-5757	1	1	1	1	0.20539333898248197	-19.13966098757881	0.9999999999999999	32.56644602251908	C23H41N	[M + H]+	WNBGYVXHFTYOBY	InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1	Zephiramine ion	CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	8.39999962	8756;46780729;129850419	NORMAN:(NS00005741);COCONUT:(CNP0122331);PubChem:(8756 46780729 129850419);ZINC bio:(ZINC38141586);MeSH:(8756);PubMed	2367558	332.3318	773.4466406249999	9634_sirius_10303	10303
-5758	1	1	1	1	0.20538892873016573	-16.257696664567003	0.9999999999999999	32.11228663127433	C21H20O11	[M + H]+	PEFNSGRTCBGNAN	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2	Cinaroside	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	0.5	7067277;7067278;7067279;5280637;5291488;5488493;6604603;13093775;13093776;13093777;11705033;44559826;45483245;44258066;44258067;45933934;54184616;86289361;92448958;99733644;118491543;124429474	HMDB:(35588 38467);SuperNatural:(SN00011107 SN00158511 SN00020218 SN00395794 SN00284352 SN00338645 SN00006120 SN00158512 SN00006121 SN00011108 SN00006880);ZINC bio:(ZINC03947431 ZINC03947432 ZINC03947433 ZINC03947434 ZINC04096258 ZINC04349523 ZINC04349525 ZINC12153134 ZINC12153135 ZINC12153136 ZINC12153137 ZINC13424733);additional;MeSH:(5280637);Plantcyc:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE);PubMed;NORMAN:(NS00043563);COCONUT:(CNP0199950 CNP0418530);KNApSAcK:(4266);Natural Products:(UNPD118651 UNPD141615 UNPD73843 UNPD115560 UNPD104862 UNPD174918 UNPD51223);PubChem:(7067277 7067278 7067279 5280637 5291488 5488493 6604603 13093775 13093776 13093777 11705033 44559826 45483245 44258066 44258067 45933934 54184616 86289361 92448958 99733644 118491543 124429474);CHEBI:(27994 77791);PubChem class - bio and metabolites;KEGG:(C03951);Training Set;Biocyc:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE)	20900222	449.1085	354.02265625	2796_sirius_2879	2879
-5759	1	1	1	1	0.20536191684544938	-77.02902436824601	0.0	32.693112723159444	C19H21NO4	[M + H]+	LINHZVMHXABQLB	InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3	Isoteolin	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC	3.00422311	98369;133323;6971181;6971182;6994552	COCONUT:(CNP0342312 CNP0414134);KNApSAcK:(1869);Natural Products:(UNPD32396 UNPD60546);PubChem:(98369 133323 6971181 6971182 6994552);SuperNatural:(SN00155934 SN00355366);CHEBI:(5986);ZINC bio:(ZINC00898659 ZINC01704333);MeSH:(98369 133323);KEGG:(C09541);PubMed	3187062	328.15474	263.33624999999995	1483_sirius_1521	1521
-5760	1	1	1	1	0.20534495237225753	-32.94316040364041	0.9999999999999999	28.835517899409595	C21H36O10	[M + Na]+	OKNPZRJNRSGKME	InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3	Neohancoside A	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C	-0.899999976	131802;10972371;17760119;23815399;73410547;90658762;101668473;101695745;133556244	HMDB:(30421);SuperNatural:(SN00159903 SN00393035 SN00314889 SN00365240 SN00028766);ZINC bio:(ZINC31158225);additional;MeSH:(131802 73410547);Plantcyc:(CPD-14732 CPD-14742);PubMed;COCONUT:(CNP0152385);Natural Products:(UNPD6965 UNPD45757 UNPD144049 UNPD74219 UNPD185607);PubChem:(131802 10972371 17760119 23815399 73410547 90658762 101668473 101695745 133556244);CHEBI:(139460);PubChem class - bio and metabolites;Biocyc:(CPD-14732 CPD-14742)	20621422	471.22053	420.21375	3524_sirius_3639	3639
-5761	1	1	2	2	0.20534479918792814	-52.91119513650687	0.9999999999999999	170.817923998242	C21H26O6	[M - H2O + H]+	KBIHHHDCLJQNHG	InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3	4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870578;13870579;13870580;13870581;13870582;53359707	COCONUT:(CNP0240263);HMDB:(33534);KNApSAcK:(24168);Natural Products:(UNPD3552 UNPD131557 UNPD93477 UNPD164893 UNPD23384 UNPD16802 UNPD112532 UNPD167813);PubChem:(13870578 13870579 13870580 13870581 13870582 53359707);SuperNatural:(SN00320771 SN00360791 SN00160743 SN00264363 SN00275839 SN00367256 SN00253839);CHEBI:(68166);PubChem class - bio and metabolites;MeSH:(13870578 13870579);PubMed	19955838	357.17012	626.0449365234374	6972_sirius_7376	7376
-5762	1	3	1	1	0.20531406461211463	-243.76177080620656	0.9929648241206032	18.17008675647283	C34H40O9	[M + H]+	GMGSZVODNUAEBY	InChI=1S/C34H40O9/c1-17-20(19-11-12-40-31(19)38)13-21-26(17)34(4)22(14-25(36)39-5)33(3)24(43-30(37)18-9-7-6-8-10-18)15-23(35)32(2)16-41-27(28(32)33)29(34)42-21/h6-11,20-24,27-29,35H,12-16H2,1-5H3	null	CC1=C2C(CC1C3=CCOC3=O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	3.0999999	71681600	COCONUT:(CNP0284607);Natural Products:(UNPD213428);PubChem:(71681600)	2129922	593.27676	976.1075000000001	12416_sirius_13349	13349
-5763	1	1	1	1	0.20527127476517504	-14.567361983127089	0.9999999999999999	55.16438981478949	C28H38O13	[M + H3N + H]+	PACBNJFGEWTGCE	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3	null	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO	0.400000006	10438246;24121292;71716979;74256819;93472806;93472808;93472809;98642928	COCONUT:(CNP0258204);HMDB:(41148);Natural Products:(UNPD135754 UNPD22250 UNPD151786);PubChem:(10438246 24121292 71716979 74256819 93472806 93472808 93472809 98642928);SuperNatural:(SN00375397 SN00225558 SN00038658 SN00038657 SN00038656 SN00038659);ZINC bio:(ZINC38139799 ZINC38139801 ZINC38139802 ZINC38139803);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	600.26698	253.31156249999998	1364_sirius_1398	1398
-5764	1	1	1	1	0.2052179413243593	-123.12862633415301	0.9999999999999999	48.513256650204895	C16H16N2O4	[M + H]+	ARVRLHODKKEDGY	InChI=1S/C16H16N2O4/c1-3-21-15(19)11-7-5-9-17-13(11)14-12(8-6-10-18-14)16(20)22-4-2/h5-10H,3-4H2,1-2H3	diethyl 2,2''-bipyridine-3,3''-dicarboxylate	CCOC(=O)C1=C(N=CC=C1)C2=C(C=CC=N2)C(=O)OCC	1.89999998	400492	COCONUT:(CNP0045986);PubChem:(400492);SuperNatural:(SN00120243);PubMed;ZINC bio:(ZINC01864879)	3153986	301.11874	367.86548828125	2986_sirius_3074	3074
-5765	1	1	1	1	0.20518728695924932	-42.479272139794844	0.9999999999999999	254.96602765767352	C15H20O2	[M + H]+	OTDVFDVEFZSECW	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3	Alloalantolactone	CC1=C2CC3C(CC2(CCC1)C)OC(=O)C3=C	3.0	315677;474518;6545095	COCONUT:(CNP0199574);HMDB:(36119);KNApSAcK:(12881);Natural Products:(UNPD31398 UNPD8225);PubChem:(315677 474518 6545095);SuperNatural:(SN00247857 SN00302063);PubChem class - bio and metabolites;PubMed	19955802	233.15369	697.3987419116895	8410_sirius_8968	8968
-5766	1	2	1	2	0.2051611339977397	-430.9366530803519	0.9723618090452262	37.76741910112412	C32H38N2O8	[M + H]+	PNQJXHVESABNRQ	InChI=1S/C32H38N2O8/c1-21-23-13-14-25(40-2)29(41-3)28(23)42-30(38)24(21)20-26(35)34-18-15-32(16-19-34,22-10-6-4-7-11-22)31(39)33-17-9-5-8-12-27(36)37/h4,6-7,10-11,13-14H,5,8-9,12,15-20H2,1-3H3,(H,33,39)(H,36,37)	6-[[1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]hexanoic acid	CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCCCC(=O)O	3.0	16405912	COCONUT:(CNP0149348 CNP0405674);PubChem:(16405912);SuperNatural:(SN00110902);ZINC bio:(ZINC70706245)	3153922	579.2713	659.6637890625	7592_sirius_8047	8047
-5767	1	1	1	1	0.20515769544362827	-42.4634863463366	0.9999999999999999	48.02505072048283	C20H23NO4	[M + H]+	KJAVJETZYFENNG	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC	3.41395164	12314672;26212851;133556361	COCONUT:(CNP0246508);Natural Products:(UNPD68044);PubChem:(12314672 26212851 133556361);SuperNatural:(SN00384472);additional	3702786	342.1707	257.06765625	1409_sirius_1446	1446
-5768	1	1	1	1	0.20505437936745446	-111.33445391231113	0.9999999999999999	131.61755790133373	C15H22O2	[M + H]+	RRIQVLZDOZPJTH	InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3	3,5-Di-tert-butylsalicylaldehyde	CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C=O	4.9000001	688023;102407621;135044227	PubChem class - safety and toxic;Training Set;PubChem:(688023 102407621 135044227);PubMed;additional	67649602	235.16949	655.8499999999999	7558_sirius_8012	8012
-5769	1	7	1	7	0.20483195727334086	-209.6847406215977	0.010552763819095479	40.928847355615204	C15H13N5O7	[M + Na]+	YRAINWPKPRBSTH	InChI=1S/C15H13N5O7/c1-7-3-10(16-8(2)21)14(22)11(4-7)17-18-12-5-9(19(24)25)6-13(15(12)23)20(26)27/h3-6,22-23H,1-2H3,(H,16,21)	null	CC1=CC(=C(C(=C1)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O)O)NC(=O)C	2.70000005	3865782	PubChem class - safety and toxic;PubChem:(3865782);PubMed	67108930	398.07188	513.0387499999999	4741_sirius_4934	4934
-5770	1	1	1	1	0.20480753304753407	-4.687667220717612	0.9999999999999999	6057.67488577866	C39H74NO8P	[M + Na]+	XEPGAKWBGZDKCZ	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)	1-linoleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	9.69999981	52924895;101750693;134778210	COCONUT:(CNP0345082);HMDB:(9088);PubChem:(52924895 101750693 134778210);SuperNatural:(SN00218901);PubChem class - bio and metabolites;Lipid:(PE(16:0_18:2))	4314890250	738.50753	936.4400057220797	11842_sirius_12713	12713
-5771	1	4	1	4	0.2047797549987839	-224.36433453656562	0.01507537688442211	49.87571132205925	C14H13NO6	[M + Na]+	BZWCTSYGSLDZHK	InChI=1S/C14H13NO6/c1-20-9-2-3-10-8(4-12(16)15-7-13(17)18)5-14(19)21-11(10)6-9/h2-3,5-6H,4,7H2,1H3,(H,15,16)(H,17,18)	2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetic acid	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)NCC(=O)O	0.200000003	908790;6954125	COCONUT:(CNP0035739 CNP0322131);PubChem:(908790 6954125);SuperNatural:(SN00046820);ZINC bio:(ZINC00491019)	3153922	314.06368	271.97734375000005	1621_sirius_1663	1663
-5772	1	1	1	1	0.2047368095848308	-15.893300065549269	0.9999999999999999	53.48279214257009	C28H38O13	[M + H3N + H]+	PQQRNPDHSJDAGV	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3	lyoniresinol glucoside	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O	0.400000006	636455;5319133;10031185;14521083;10348278;15939716;10483388;22297166;22297167;23900065;44178645;46905140;46905141;56671845;56671846;56681890;58623542;76763803;93472744;93472745;93472746;93472747;102205750;102205753;124899947;124899948;124899949;124899950;131980503;131980607;131980608;131980609	HMDB:(38922);SuperNatural:(SN00403543 SN00038599 SN00038601 SN00337040 SN00038713 SN00038712 SN00238581 SN00143534 SN00038600 SN00038714 SN00286482 SN00038598 SN00038715);ZINC bio:(ZINC38139587 ZINC38139588 ZINC38139589 ZINC38139590 ZINC38143576 ZINC38143577 ZINC38143578 ZINC38143579);additional;PubMed;COCONUT:(CNP0210130);KNApSAcK:(36284);Natural Products:(UNPD22822 UNPD29443 UNPD152333 UNPD72298 UNPD94663 UNPD8160 UNPD153722);PubChem:(636455 5319133 10031185 14521083 10348278 15939716 10483388 22297166 22297167 23900065 44178645 46905140 46905141 56671845 56671846 56681890 58623542 76763803 93472744 93472745 93472746 93472747 102205750 102205753 124899947 124899948 124899949 124899950 131980503 131980607 131980608 131980609);CHEBI:(67412 67415 66606 67413 67414);PubChem class - bio and metabolites;Training Set	20504698	600.26646	282.2278125	1764_sirius_1810	1810
-5773	1	6	1	1	0.20470766087398734	-75.06820080929965	0.9989949748743718	74.69241667949964	C21H32O9	[M + H3N + H]+	YPUAPUZIURIYPB	InChI=1S/C21H32O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7,11,13-19,21-26H,3,5-6,8-9H2,1-2H3	null	CC1C2CCC(=CCC(C(=CC2OC1=O)C)OC3C(C(C(C(O3)CO)O)O)O)CO	-1.0	76900108;101285674	COCONUT:(CNP0203287);KNApSAcK:(11759);Natural Products:(UNPD101533 UNPD211062 UNPD126906);PubChem:(76900108 101285674);SuperNatural:(SN00253694 SN00241644);MeSH:(101285674);PubMed	3178582	446.2394	247.51656250000002	1294_sirius_1328	1328
-5774	1	2	1	1	0.20468457736002818	-412.5052778636154	0.9979899497487437	32.97151101189484	C31H36N2O10	[M + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	597.24529	543.5137500000001	5346_sirius_5587	5587
-5775	1	1	1	1	0.20467743921588907	-38.098216488951095	0.9999999999999999	139.48828875680618	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17973	745.4894386966984	9290_sirius_9929	9929
-5776	1	1	1	1	0.20467271492819042	-393.08811532267316	0.9959798994974876	33.38683703256706	C27H34N4O6	[M + H]+	ZNLAZPUHJAQURH	InChI=1S/C27H34N4O6/c1-18(32)31-15-14-30(26(34)20-8-10-21(11-9-20)29(2)3)17-24(31)25(33)28-23(27(35)37-5)16-19-6-12-22(36-4)13-7-19/h6-13,23-24H,14-17H2,1-5H3,(H,28,33)	methyl (2S)-2-[[(2R)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate	CC(=O)N1CCN(CC1C(=O)NC(CC2=CC=C(C=C2)OC)C(=O)OC)C(=O)C3=CC=C(C=C3)N(C)C	2.0	11867597	COCONUT:(CNP0029519);PubChem:(11867597);SuperNatural:(SN00005596);ZINC bio:(ZINC03842129)	3153922	511.25515	306.94937500000003	2173_sirius_2230	2230
-5777	1	1	1	1	0.20462547331029515	-239.98082594798439	0.9999999999999999	95.62612550382002	C20H21NO3	[M + H]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	324.16035	689.097784016049	8261_sirius_8804	8804
-5778	1	2	1	1	0.20449964038890134	-63.023715704113364	0.9999999999999999	144.56973362379608	C16H28O10	[M + H3N + H]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	398.20274	237.3570367043007	1211_sirius_1242	1242
-5779	1	1	1	1	0.20436345833317776	-349.8041882567637	0.9999999999999999	56.78287326721517	C26H35NO5	[M + H]+	DEENPULTBHEOJC	InChI=1S/C26H35NO5/c1-16-13-21(28)24(30)25(32-16)26(9-11-31-12-10-26)15-22(29)27-23-18-6-4-8-20(23)19-7-3-2-5-17(19)14-18/h13,18,20,23,30H,2-12,14-15H2,1H3,(H,27,29)	null	CC1=CC(=O)C(=C(O1)C2(CCOCC2)CC(=O)NC3C4CCCC3C5=C(C4)CCCC5)O	2.79999995	135640043	PubChem:(135640043);COCONUT:(CNP0302960)	2097154	442.25961	778.50078125	9728_sirius_10411	10411
-5780	1	1	1	1	0.20435878709626348	-59.931085017283884	0.9994974874371858	60.224956509988814	C27H30O14	[M + Na]+	APWMDTDHMWULDZ	InChI=1S/C27H30O14/c1-9-19(31)22(34)24(36)26(38-9)18-15(40-27-25(37)23(35)20(32)16(8-28)41-27)7-14-17(21(18)33)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3	Isofurcatain 7-O-glucoside	CC1C(C(C(C(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O	-1.10000002	21722002;44257749	PubChem:(21722002 44257749);KNApSAcK:(6247)	18	601.15356	361.94624999999996	2914_sirius_2999	2999
-5781	1	1	1	1	0.20434863431972525	-105.20883418917973	0.9999999999999999	144.1468157405909	C18H26O3	[M + H]+	MNEYSZJSCYXZQM	InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2-6,9-10,12-13,15-16H2,1H3,(H,20,21)	8-oxo-9,11-octadecadiynoic acid	CCCCCCC#CC#CC(=O)CCCCCCC(=O)O	5.19999981	5312942	COCONUT:(CNP0179398);Natural Products:(UNPD127832);PubChem:(5312942)	2129922	291.19625	550.6974218749999	5464_sirius_5720	5720
-5782	1	1	2	2	0.20433262642283867	-233.86236677520682	0.9999999999999999	65.15574713622613	C18H19N3O5	[M - H2O + H]+	BZLOWFXWAGNTEJ	InChI=1S/C18H19N3O5/c1-13(22)14-2-8-17(9-3-14)26-12-18(23)20-11-10-19-15-4-6-16(7-5-15)21(24)25/h2-9,19H,10-12H2,1H3,(H,20,23)	2-(4-acetylphenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide	CC(=O)C1=CC=C(C=C1)OCC(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]	2.4000001	8225152	PubChem:(8225152);COCONUT:(CNP0345374)	2097154	340.1297	192.02031250000002	767_sirius_787	787
-5783	1	3	1	3	0.20431392512297425	-216.68761012845835	0.14824120603015076	25.91062169385694	C22H33NO	[M + Na]+	URTNWZJTIJSNON	InChI=1S/C22H33NO/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23(19)2/h13-14,16-18H,3-12,15H2,1-2H3	2-dodecyl-1-methylquinolin-4-one	CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	7.69999981	5319601	COCONUT:(CNP0279506);Natural Products:(UNPD149882);PubChem:(5319601);SuperNatural:(SN00167464);PubMed	3178562	350.24566	900.53984375	11237_sirius_12037	12037
-5784	1	1	1	3	0.20430602456611693	-175.27664481349524	0.8798994974874373	30.87701295840332	C14H15NO5	[M + Na]+	WYFWERIPJKVISX	InChI=1S/C14H15NO5/c1-2-18-14(17)8-15-13(16)6-4-10-3-5-11-12(7-10)20-9-19-11/h3-7H,2,8-9H2,1H3,(H,15,16)	ethyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]acetate	CCOC(=O)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	1.76091218	2163933;2905271	PubChem:(2163933 2905271);PubMed;CHEBI:(107242)	98	300.08486	400.35343750000004	3336_sirius_3443	3443
-5785	1	1	1	1	0.2041969974378288	-117.23102878016053	0.9999999999999999	123.34219923234326	C20H20O4	[M + H]+	JETDBUNSPWMQCY	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4,6-10,12,19H,1,5,11H2,2-3H3	null	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC4=C(C=C3)OCO4	4.5999999	51136385;52316242;52316243;52316244;52316245	COCONUT:(CNP0188379);Natural Products:(UNPD119832);PubChem:(51136385 52316242 52316243 52316244 52316245);SuperNatural:(SN00039103 SN00039105 SN00039104 SN00039102);ZINC bio:(ZINC49181121 ZINC49181124 ZINC49181127 ZINC49181130);Training Set	3203074	325.14393	554.5846875	5566_sirius_5838	5838
-5786	1	1	2	2	0.20412276218139774	-93.64343754244629	0.9999999999999999	107.27554263860416	C22H26O8	[M - H2O + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	401.16014	761.2929956054688	9516_sirius_10177	10177
-5787	1	1	1	2	0.20406282349556465	-55.212191793330824	0.9814070351758795	36.36611568778855	C28H40O13	[M + Na]+	DDRMVOZHGRHVOK	InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)32)5-16(11-29)17(12-30)6-15-9-20(38-3)27(21(10-15)39-4)41-28-26(35)25(34)24(33)22(13-31)40-28/h7-10,16-17,22,24-26,28-35H,5-6,11-13H2,1-4H3	(2S,3R,4S,5S,6R)-2-[4-[4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)CO	0.699999988	21636144	COCONUT:(CNP0316264);Natural Products:(UNPD1421);PubChem:(21636144);SuperNatural:(SN00378000)	3178498	607.23734	286.8712890625	1846_sirius_1895	1895
-5788	1	1	1	1	0.20404373714113064	-84.40683125706434	0.9999999999999999	96.4370455345805	C22H28O7	[M + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	405.19183	529.9046874999999	5053_sirius_5269	5269
-5789	1	1	1	1	0.20389679097581456	-281.07988181529385	0.9999999999999999	93.1199782114903	C18H23NO5	[M + H]+	OCNQFHTWJNTQCW	InChI=1S/C18H23NO5/c1-23-17-6-4-13(10-15(17)21)16(22)11-19-8-7-12-3-5-14(20)18(9-12)24-2/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3	null	COC1=C(C=C(C=C1)C(CNCCC2=CC(=C(C=C2)O)OC)O)O	2.20983553	""	COCONUT:(CNP0307639);Natural Products:(UNPD65102)	2129920	334.16544	471.397578125	4152_sirius_4297	4297
-5790	1	1	3	3	0.20388608166579125	-134.0982941958951	0.9999999999999999	39.37707415878777	C16H19NO3	[M + H]+	BIXTXZXWPUQSJC	InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3	3-Benzo[1,3]dioxol-5-yl-1-(4-methyl-piperidin-1-yl)-propenone	CC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.05587101	1628317;680622;680623	COCONUT:(CNP0079393);PubChem:(1628317 680622 680623);PubMed	2097218	274.14424	539.55796875	5278_sirius_5513	5513
-5791	1	1	1	1	0.20379394528562098	-66.98967973878693	0.9999999999999999	145.23922444214537	C19H20O5	[M + H]+	XJYIPYGBDWACTE	InChI=1S/C19H20O5/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h5-12H,1-4H3	trans-3,4,4'',5-Tetramethoxychalcone	COC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	260070;5351006;54602064	COCONUT:(CNP0133029);PubChem:(260070 5351006 54602064);SuperNatural:(SN00146711);PubMed;ZINC bio:(ZINC04263261)	3153986	329.13878	367.22383803606033	2970_sirius_3058	3058
-5792	1	1	1	1	0.20376313140557475	-185.27609096774	0.9999999999999999	55.02462971679808	C15H19NO4	[M + H]+	QERYIRKWVQKWFT	InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3	Oprea1_699520	COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2	1.70000005	689832	COCONUT:(CNP0009768);Training Set;PubChem:(689832)	2113538	278.13882	497.651964097023	4521_sirius_4695	4695
-5793	1	1	1	1	0.20375219177288656	-191.22088761005278	0.9999999999999999	138.0665913281265	C12H15NO4	[M + H]+	LRWUDULKXRWXAS	InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)	3-(2-(4-methoxyphenyl)acetamido)propanoic acid	COC1=CC=C(C=C1)CC(=O)NCCC(=O)O	0.600000024	20132289	COCONUT:(CNP0034940 CNP0356046);PubChem:(20132289);SuperNatural:(SN00084805);ZINC bio:(ZINC11891700)	3153922	238.10782	75.62953491210938	466_sirius_476	476
-5794	1	1	1	1	0.20373742394001235	-285.0320655082432	0.9999999999999999	36.10774005254146	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29452	790.37033203125	9858_sirius_10554	10554
-5795	1	1	1	1	0.20365502647699038	-303.81863004800823	0.9999999999999999	72.22094813911954	C21H27NO4	[M + H]+	JPKXGULMKBDHIK	InChI=1S/C21H27NO4/c1-15(22-21(23)12-16-8-6-5-7-9-16)10-11-17-13-19(25-3)20(26-4)14-18(17)24-2/h5-9,13-15H,10-12H2,1-4H3,(H,22,23)	Oprea1_148734	CC(CCC1=CC(=C(C=C1OC)OC)OC)NC(=O)CC2=CC=CC=C2	3.79999995	1779107;1779108;3833776	COCONUT:(CNP0363824);PubChem:(1779107 1779108 3833776);SuperNatural:(SN00059206 SN00059207);PubMed;ZINC bio:(ZINC02124388 ZINC02124389)	3153986	358.20185	497.54738281249996	4526_sirius_4701	4701
-5796	1	1	1	1	0.20363720442773214	-255.15899233993747	5.025125628140704E-4	39.7304024571855	C16H21NO7	[M + H]+	DYAXPFDQXODCRE	InChI=1S/C16H21NO7/c1-20-11-4-8(5-12(21-2)15(11)22-3)16(19)17-9-6-23-14-10(18)7-24-13(9)14/h4-5,9-10,13-14,18H,6-7H2,1-3H3,(H,17,19)	N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3,4,5-trimethoxybenzamide	COC1=CC(=CC(=C1OC)OC)C(=O)NC2COC3C2OCC3O	-0.100000001	11884350	COCONUT:(CNP0025030);PubChem:(11884350);SuperNatural:(SN00008533);ZINC bio:(ZINC04236110)	3153922	340.1395	254.7581640625	1390_sirius_1424	1424
-5797	1	1	1	1	0.20354030494378472	-40.10259555066604	0.9999999999999999	129.31763788783636	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17983	635.4283203125001	7182_sirius_7605	7605
-5798	1	1	1	1	0.20352159993344449	-304.7991094548763	0.36532663316582914	53.28104566326172	C19H27N3O3	[M + H]+	BUXZSWUNYREWRZ	InChI=1S/C19H27N3O3/c1-13(2)11-15(18(20)24)21-19(25)16-9-6-10-22(16)17(23)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H2,20,24)(H,21,25)	N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide	CC(C)CC(C(=O)N)NC(=O)C1CCCN1C(=O)CC2=CC=CC=C2	2.04372621	1779112;3297933;7076492;10807489	COCONUT:(CNP0306786);PubChem:(1779112 3297933 7076492 10807489);SuperNatural:(SN00067449);PubMed;ZINC bio:(ZINC04026406)	3153986	346.21298	303.3425	2113_sirius_2170	2170
-5799	1	1	1	1	0.20349592825576157	-133.2874817740352	0.9999999999999999	160.09443805266736	C28H50N2O2	[M + H]+	WPDPJKDSGPYRKL	InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)	null	CCCCCC1C=CC(C(C1CCCCC)C=CC(=O)NCC(C)C)C(=O)NCC(C)C	8.30000019	53243800	COCONUT:(CNP0246669);Natural Products:(UNPD99060);PubChem:(53243800);SuperNatural:(SN00307271)	3178498	447.39522	909.0675	11351_sirius_12163	12163
-5800	1	1	1	1	0.20347374806271615	-312.75694928288436	0.9999999999999999	68.2015306102223	C31H35NO7	[M + H]+	ODIAIUWOWINAIG	InChI=1S/C31H35NO7/c1-4-6-7-17-39-25-15-12-22(19-26(25)36-3)28-27(29(33)21-10-13-23(14-11-21)37-16-5-2)30(34)31(35)32(28)20-24-9-8-18-38-24/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione	CCCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCC)O)C(=O)C(=O)N2CC4=CC=CO4)OC	6.0999999	3865496;5942332;16429091;27301275;27301277	PubChem:(3865496 5942332 16429091 27301275 27301277);PubChem class - safety and toxic	67108866	534.24888	674.265625	7986_sirius_8490	8490
-5801	1	1	1	1	0.20340587585175482	-317.1088290275605	0.9999999999999999	40.21153133042489	C28H35N3O5	[M + H]+	QYKBEYKELCTBJV	InChI=1S/C28H35N3O5/c1-34-24-16-21(17-25-26(24)36-14-6-13-35-25)28(33)30-22-9-4-7-19(15-22)27(32)29-18-20-8-5-12-31-11-3-2-10-23(20)31/h4,7,9,15-17,20,23H,2-3,5-6,8,10-14,18H2,1H3,(H,29,32)(H,30,33)	null	COC1=CC(=CC2=C1OCCCO2)C(=O)NC3=CC=CC(=C3)C(=O)NCC4CCCN5C4CCCC5	3.79999995	71825495	PubChem:(71825495);COCONUT:(CNP0370760)	2097154	494.26585	422.1075	3550_sirius_3665	3665
-5802	1	1	1	1	0.20339151225945845	-257.62508382004927	0.9999999999999999	19.7428129163382	C27H32N2O3	[M + Na]+	GNBPJHKVFXVHLO	InChI=1S/C27H32N2O3/c1-30-26-14-13-24(21-27(26)31-2)32-25(22-9-5-3-6-10-22)15-16-28-17-19-29(20-18-28)23-11-7-4-8-12-23/h3-14,21,25H,15-20H2,1-2H3	1-[3-(3,4-dimethoxyphenoxy)-3-phenylpropyl]-4-phenylpiperazine	COC1=C(C=C(C=C1)OC(CCN2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4)OC	5.4000001	3074449	PubChem:(3074449);PubChem class - safety and toxic	67108866	455.23089	497.7075	4529_sirius_4706	4706
-5803	1	1	1	1	0.203388277566077	-229.24697213237383	0.9999999999999999	85.00450720518698	C20H21NO3	[M + H]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	324.16016	680.3691216063633	8109_sirius_8627	8627
-5804	1	1	1	1	0.20337413587945885	-12.939132321630254	0.9999999999999999	118.62120528865645	C33H56O14	[M + H3N + H]+	MPSGDHOYFIUPSO	InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	1.20000005	11628947;10349562;45782905;90470093;101518158;100981376;131753022;139291966	COCONUT:(CNP0283494);HMDB:(41093);Natural Products:(UNPD132332 UNPD170703);PubChem:(11628947 10349562 45782905 90470093 101518158 100981376 131753022 139291966);SuperNatural:(SN00366003 SN00039588 SN00231186);CHEBI:(139423);ZINC bio:(ZINC67902528);PubChem class - bio and metabolites;MeSH:(10349562 131753022);Training Set;PubMed	19980398	694.40115	682.0194921875	8157_sirius_8681	8681
-5805	1	1	1	1	0.20336289766675872	-137.9692063984494	0.9999999999999999	1018.563408119964	C23H32O5	[M + Na]+	SDTABXKGPYKKJI	InChI=1S/C23H32O5/c1-15(10-17-8-9-19(24-3)20(12-17)25-4)16(2)11-18-13-21(26-5)23(28-7)22(14-18)27-6/h8-9,12-16H,10-11H2,1-7H3	tiegusanin N	CC(CC1=CC(=C(C=C1)OC)OC)C(C)CC2=CC(=C(C(=C2)OC)OC)OC	5.5999999	44179428	COCONUT:(CNP0262957);KNApSAcK:(47598);Natural Products:(UNPD51794);PubChem:(44179428);SuperNatural:(SN00316325);PubMed	3178578	411.21481	761.5237500000001	9515_sirius_10176	10176
-5806	1	1	1	1	0.20334085587543815	-73.22876053848105	0.9999999999999999	175.72416923628495	C21H34O3	[M + H]+	XGESKIWNDBIILZ	InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18H2,1-2H3	(?5(6)-EET methyl ester	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC	5.80000019	13075006;13075008;35025279;35025284;35025290;35025298;57369971;53394283;101670189;101670568;125183488;125183489;125183490	COCONUT:(CNP0347223);Training Set;PubChem:(13075006 13075008 35025279 35025284 35025290 35025298 57369971 53394283 101670189 101670568 125183488 125183489 125183490);KEGG Mine;additional	8592572418	335.25873	788.2125170898437	9841_sirius_10537	10537
-5807	1	5	1	6	0.2033397919825128	-278.05694236734405	0.07839195979899499	33.36758715578601	C36H68N2O3	[M + K]+	VQQFMYFBGVBDNZ	InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3	(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal	CC1C(CCC(N1)CCCCCCCCCCCC=C(CCCCCCCCCCC2CCC(C(N2)C)O)C=O)O	10.1000004	11226973;101727370	COCONUT:(CNP0177491);Natural Products:(UNPD97516 UNPD141488);PubChem:(11226973 101727370);SuperNatural:(SN00310730 SN00280575)	3178498	615.48821	903.3173062883318	11284_sirius_12092	12092
-5808	1	1	1	1	0.20329334879301483	-279.9073285565361	0.9979899497487437	20.096926074463354	C27H29NO6	[M + Na]+	RTMVTUCYTPWNOV	InChI=1S/C27H29NO6/c1-16(2)15-33-20-6-7-21-17(3)22(27(30)34-23(21)12-20)13-26(29)28-9-8-18-10-24(31-4)25(32-5)11-19(18)14-28/h6-7,10-12H,1,8-9,13-15H2,2-5H3	3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	3.9000001	16409471	COCONUT:(CNP0393836);PubChem:(16409471);SuperNatural:(SN00079160);ZINC bio:(ZINC08765391)	3153922	486.18947	723.838125	8980_sirius_9591	9591
-5809	1	1	1	1	0.2032926649772672	-135.17226018374316	0.9999999999999999	68.98093940085565	C20H18O4	[M + H]+	NVTXHVICBMWICL	InChI=1S/C20H18O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10H,11H2,1-3H3	ghl.PD_Mitscher_leg0.1254	CC=CC1=CC2=C(C(=C1)OC)OC(=C2C)C3=CC4=C(C=C3)OCO4	5.0999999	5315032;71436237	COCONUT:(CNP0171388);Natural Products:(UNPD40392);PubChem:(5315032 71436237);SuperNatural:(SN00349785)	3178498	323.12791	629.3356249999999	7026_sirius_7431	7431
-5810	1	5	1	7	0.20323014023291128	-221.2984026314757	0.07939698492462313	58.40940650489463	C28H20O10	[M + H]+	QCQLRLDENDSITF	InChI=1S/C28H20O10/c1-3-8-36-20-10-13(5-7-19(20)35-2)15-11-22(32)37-21-12-18(31)24-25(33)26(34)27(38-28(24)23(15)21)14-4-6-16(29)17(30)9-14/h1,4-7,9-10,12,15,29-31,34H,8,11H2,2H3	null	COC1=C(C=C(C=C1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)OCC#C	3.79999995	91638342;99995458;99995460	PubChem:(91638342 99995458 99995460);COCONUT:(CNP0172969)	2097154	517.11445	686.47	8233_sirius_8773	8773
-5811	1	1	1	1	0.2031167997465383	-148.91917779950649	0.9999999999999999	94.18893973788506	C20H26O11	[M + H3N + H]+	YQTJLRMOJUIXGL	InChI=1S/C20H26O11/c21-6-5-12(8-22)9-30-20-19(28)18(27)17(26)15(31-20)10-29-16(25)4-2-11-1-3-13(23)14(24)7-11/h1-5,7,15,17-24,26-28H,6,8-10H2	null	C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)O)O)O)O)O	-1.70000005	11004724	COCONUT:(CNP0368685);KNApSAcK:(33042);Natural Products:(UNPD74857);PubChem:(11004724);SuperNatural:(SN00394178)	3178514	460.182	405.78243751525883	3392_sirius_3503	3503
-5812	1	10	1	1	0.20310066084332926	-310.3174698525041	0.9969849246231155	53.44708003369768	C32H41N5O5	[M + Na]+	RFMDDJZLUJYCBZ	InChI=1S/C32H41N5O5/c1-5-21-10-12-24(13-11-21)35-30(40)27(18-23-19-33-26-9-7-6-8-25(23)26)36-29(39)22-14-16-37(17-15-22)28(38)20-34-31(41)42-32(2,3)4/h6-13,19,22,27,33H,5,14-18,20H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)	Nalpha-({1-[N-(tert-butoxycarbonyl)glycyl]piperidin-4-yl}carbonyl)-N-(4-ethylphenyl)tryptophanamide	CCC1=CC=C(C=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCN(CC4)C(=O)CNC(=O)OC(C)(C)C	4.0	3399641;16400385	COCONUT:(CNP0408654);PubChem:(3399641 16400385);ZINC bio:(ZINC70687382)	2105346	598.30009	771.5946875	9628_sirius_10297	10297
-5813	1	1	3	3	0.20303861104430196	-217.94861188812777	0.9999999999999999	52.55651078151044	C12H19NO6	[M - H4O2 + H]+	MZJYLQZZISBOTF	InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)	epoxysuccinyl derivative 1	CCC(C)C(C(=O)O)NC(=O)C1C(O1)C(=O)OCC	0.899999976	23647357;74077710	COCONUT:(CNP0020336);PubChem:(23647357 74077710);PubChem class - bio and metabolites	18874370	238.10784	297.57375	2008_sirius_2061	2061
-5814	1	1	1	1	0.20303680988791617	-270.15079518085133	0.9999999999999999	41.935847146636874	C27H25NO5	[M + Na]+	CZRLFMHIINUUNG	InChI=1S/C27H25NO5/c1-17(2)32-20-12-10-19(11-13-20)26(29)21(27-28-22-7-5-6-8-23(22)33-27)15-18-9-14-24(30-3)25(16-18)31-4/h5-17H,1-4H3	2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one	CC(C)OC1=CC=C(C=C1)C(=O)C(=CC2=CC(=C(C=C2)OC)OC)C3=NC4=CC=CC=C4O3	5.9000001	3399453;5815073;16397777	COCONUT:(CNP0217346);PubChem:(3399453 5815073 16397777);SuperNatural:(SN00082223);ZINC bio:(ZINC08915589)	3153922	466.16282	629.74	7033_sirius_7440	7440
-5815	1	1	1	1	0.20301272019193797	-209.402573406712	0.9994974874371859	4.842980112675447	C10H9NO2S	[M + H]+	OBXOJFFFVRRRAU	InChI=1S/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3	Oprea1_708913	COC1=CC=C(C=C1)C(=O)CSC#N	2.29999995	5024568	PubChem:(5024568);PubChem class - safety and toxic	67108866	208.04372	527.9288281250001	5000_sirius_5210	5210
-5816	1	1	1	1	0.20301036537036315	-248.7401054697807	0.9989949748743717	55.82525988304109	C35H58O8	[M - H2O + H]+	CQYIYVSMZZWZIU	InChI=1S/C35H58O8/c1-30(2)16-20-19-8-9-23-32(5)12-11-24(37)31(3,4)22(32)10-13-34(23,7)33(19,6)14-15-35(20,28(41)27(30)40)18-43-29-26(39)25(38)21(36)17-42-29/h8,20-29,36-41H,9-18H2,1-7H3	null	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)COC6C(C(C(CO6)O)O)O)C)C)(C)C)O)C)C	3.70000005	102056181;102147677	COCONUT:(CNP0252089);Natural Products:(UNPD1574 UNPD193794);PubChem:(102056181 102147677);SuperNatural:(SN00346844 SN00391644)	3178498	589.41142	1000.770625	12749_sirius_13748	13748
-5817	1	1	1	2	0.2030035908725136	-499.09506082732423	0.8854271356783919	42.16231223963139	C28H31NO10	[M + H]+	NQDLNSRKFPKZCV	InChI=1S/C28H31NO10/c1-11-23(31)15(29-3)8-18(38-11)39-17-10-28(36,12(2)30)9-14-20(17)27(35)22-21(25(14)33)24(32)13-6-5-7-16(37-4)19(13)26(22)34/h5-7,11,15,17-18,23,29,31,33,35-36H,8-10H2,1-4H3	N-Methyldaunomycin	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC)O	1.50565541	150179;14674830;70483102	PubChem:(150179 14674830 70483102);KEGG Mine;PubChem class - bio and metabolites	8606711810	542.20279	612.384375	6665_sirius_7037	7037
-5818	1	1	1	1	0.20290594614861693	-123.29245485296369	0.9999999999999999	127.3454877319721	C23H43NO	[M + H]+	PPSREOHNKFETQU	InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3	Piperidine, 1-[(2E)-1-oxo-2-octadecenyl]-	CCCCCCCCCCCCCCCC=CC(=O)N1CCCCC1	8.89999962	12575258;71404007	COCONUT:(CNP0369782);HMDB:(39937);Natural Products:(UNPD103961);PubChem:(12575258 71404007);SuperNatural:(SN00316394);PubChem class - bio and metabolites	19955722	350.34189	1007.3576849365234	12830_sirius_13838	13838
-5819	1	1	1	1	0.20286172556772736	-264.0944643626582	0.9994974874371859	26.840675738376945	C18H26N2O5	[M + H]+	RDRQLSXDIKWLQP	InChI=1S/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)	4-[3-[[4-(2-methylpropoxy)benzoyl]amino]propanoylamino]butanoate	CC(C)COC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	1.60000002	4594103;7075356	COCONUT:(CNP0054884 CNP0316575);PubChem:(4594103 7075356);SuperNatural:(SN00066662);ZINC bio:(ZINC04024408)	3153922	351.19205	355.89765624999995	2830_sirius_2914	2914
-5820	1	2	1	3	0.20284039967382464	-356.9099323204297	0.25577889447236185	11.449029476507318	C28H45N3O3	[M + H]+	WQXZYDOAQZNPFM	InChI=1S/C28H45N3O3/c1-26(2)19-24(29-20-21-6-8-22(9-7-21)30(4)5)28(13-12-27(3,33)18-23(26)28)11-10-25(32)31-14-16-34-17-15-31/h6-9,23-24,29,33H,10-20H2,1-5H3	null	CC1(CC(C2(C1CC(CC2)(C)O)CCC(=O)N3CCOCC3)NCC4=CC=C(C=C4)N(C)C)C	3.0	25317938	COCONUT:(CNP0049398 CNP0056070);PubChem:(25317938);SuperNatural:(SN00018413);ZINC bio:(ZINC12490863)	3153922	472.35405	948.2590625	11968_sirius_12852	12852
-5821	1	1	1	1	0.20278865103647795	-154.38360883469437	0.9999999999999999	112.09906946433804	C28H46O3	[M + H]+	MBUIFNPNESWHQQ	InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3	null	CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	6.0	9802785;25231493;25231494;25233769	PubChem:(9802785 25231493 25231494 25233769);PubMed;PubChem class - bio and metabolites	16777282	431.35283	974.8375000000001	12402_sirius_13334	13334
-5822	1	1	1	2	0.20278798654494587	-127.60677457066924	0.5663316582914574	61.27101218294944	C27H26O19	[M + H]+	RJXRCQLCSPIUMK	InChI=1S/C27H26O19/c28-8-2-1-6(3-9(8)29)20-21(44-27-19(37)15(33)17(35)23(46-27)25(40)41)13(31)12-10(30)4-7(5-11(12)43-20)42-26-18(36)14(32)16(34)22(45-26)24(38)39/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)	Quercetin 3,7-diglucuronide	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O	-0.899999976	11972442;21550892;44259246;73157798;102402320	COCONUT:(CNP0040354 CNP0285145);HMDB:(128153);KNApSAcK:(5434);Natural Products:(UNPD154508);PubChem:(11972442 21550892 44259246 73157798 102402320);SuperNatural:(SN00337969 SN00168188);PubChem class - bio and metabolites	19955738	655.11396	342.15125	2648_sirius_2727	2727
-5823	1	1	1	3	0.20271768910815074	-194.91685481342645	0.8763819095477388	5.224769391673452	C15H15NO4	[M + Na]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	296.08983	467.928583984375	4121_sirius_4263	4263
-5824	1	1	1	1	0.2026311051005191	-303.26576893297874	0.9999999999999999	42.421959742833316	C20H27NO7	[M + H]+	WMKIQPAVTRWYKZ	InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)	null	CC1C(CC(C(O1)OC(C)CCC=CC(=O)NC2=CC=C(C=C2)C(=O)O)O)O	1.29999995	71528943;78099903;86289660;90448378;118900241;132282379	COCONUT:(CNP0261422);PubChem:(71528943 78099903 86289660 90448378 118900241 132282379);CHEBI:(78834 139713)	2097186	394.18659	337.645	2581_sirius_2658	2658
-5825	1	1	2	2	0.202609298728141	-45.68610572239345	0.9999999999999999	179.9688918353826	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17483	803.63625	9984_sirius_10691	10691
-5826	1	3	1	6	0.20259707366812693	-1025.9906598162283	0.021105527638190954	13.24636243558192	C33H43N7O7	[M + H]+	OOPAILQHRCDYSX	InChI=1S/C33H43N7O7/c1-4-45-30(42)23-14-18(10-12-39-13-11-35-32(39)40-17-36-26-28(40)37-31(34)38-29(26)41)25-22(46-23)16-21-20(27(25)44-3)15-24(47-21)33(2,43)19-8-6-5-7-9-19/h10-11,13-14,16,19,24,26,28,31,36-37,43H,4-9,12,15,17,34H2,1-3H3,(H,38,41)/p+1	null	CCOC(=O)C1=CC(=CCN2C=CN=C2N3CNC4C3NC([NH2+]C4=O)N)C5=C(O1)C=C6C(=C5OC)CC(O6)C(C)(C7CCCCC7)O	0.0	""	COCONUT:(CNP0096236)	2097152	650.32851	666.655	7762_sirius_8234	8234
-5827	1	2	1	9	0.2024896439443386	-553.7453581322347	0.1819095477386935	92.00539807722214	C42H48O10	[M + H3N + H]+	FJJNFUJWXBETAM	InChI=1S/C42H48O10/c1-23(2)15-16-42(50)34(22-43)52-41(38(46)39(42)47)51-33-21-29(40(48)49)19-28-17-24(3)35(37(45)36(28)33)32(44)20-27-14-13-26(18-25-9-5-4-6-10-25)30-11-7-8-12-31(27)30/h4-12,17,19,21,23,26-27,34,38-39,41,43,45-47,50H,13-16,18,20,22H2,1-3H3,(H,48,49)/p-1	null	CC1=CC2=CC(=CC(=C2C(=C1C(=O)CC3CCC(C4=CC=CC=C34)CC5=CC=CC=C5)[O-])OC6C(C(C(C(O6)CO)(CCC(C)C)O)O)O)C(=O)O	6.7260623	""	COCONUT:(CNP0091146 CNP0098006);SuperNatural:(SN00167233)	3145728	730.35918	742.2934375	9257_sirius_9895	9895
-5828	1	1	1	1	0.20244110941284485	-18.784343466745455	0.9999999999999999	55.90815101265046	C27H30O16	[M + H]+	LKZDFKLGDGSGEO	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2	Panasenoside	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-0.899999976	5282155;5488766;9986191;13647412;10371538;22524567;25245637;44258739;44258802;90658606;124899888;124899889;124899890;124899891;135398083	HMDB:(37534);SuperNatural:(SN00238447 SN00315649 SN00157346 SN00161294 SN00261685 SN00276451);additional;MeSH:(5282155 5488766 44258802);Plantcyc:(CPD-15105 CPD-8067);PubMed;COCONUT:(CNP0176860 CNP0246678 CNP0416756);KNApSAcK:(5157);Natural Products:(UNPD82861 UNPD115530 UNPD124552 UNPD156615 UNPD46517 UNPD118324);PubChem:(5282155 5488766 9986191 13647412 10371538 22524567 25245637 44258739 44258802 90658606 124899888 124899889 124899890 124899891 135398083);CHEBI:(80528 139414 31743);PubChem class - bio and metabolites;KEGG:(C16490 C12634);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-8067 CPD-15105)	87738750	611.16164	282.64449218749996	1769_sirius_1815	1815
-5829	1	3	1	2	0.2023647564527956	-161.54318299800573	0.052261306532663324	67.47303922440142	C17H18N2O3	[M + H]+	FHDHTGFNDRKSRI	InChI=1S/C17H18N2O3/c1-3-16(20)18-13-9-7-12(8-10-13)17(21)19-14-5-4-6-15(11-14)22-2/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)	N-(3-methoxyphenyl)-4-(propanoylamino)benzamide	CCC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OC	2.4000001	1122218	PubChem:(1122218);PubMed;CHEBI:(105285)	98	299.13945	229.3875	1111_sirius_1141	1141
-5830	1	1	1	1	0.20228759230447757	-156.80120933305852	0.9999999999999999	45.440599230808715	C25H40O5	[M - H2O + H]+	YRLGSSSUMSWYFS	InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3	[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-3,7,11,15-tetra(methyl)hexadeca-2,6,10,14-tetraenoate	CC(=CCCC(=CCCC(=CCCC(=CC(=O)OCC(COC(=O)C)O)C)C)C)C	6.4000001	21588864;21608272;101025386	COCONUT:(CNP0315591);Natural Products:(UNPD58527);PubChem:(21588864 21608272 101025386);SuperNatural:(SN00358268)	3178498	403.28507	663.0775	7647_sirius_8106	8106
-5831	1	1	1	1	0.2022509735214042	-38.02247370627242	0.9999999999999999	136.50679947205	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.1798	757.9158464358158	9498_sirius_10159	10159
-5832	1	1	1	1	0.20221898119340637	-105.81300065851062	0.9999999999999999	71.20135190718233	C22H36O11	[M + H]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	477.23401	358.24390625	2852_sirius_2936	2936
-5833	1	1	2	2	0.20214231621788392	-161.55361621757228	0.9999999999999999	39.98794354445811	C15H21NO5	[M - H2O + H]+	JJOJKUASQDHISA	InChI=1S/C15H21NO5/c1-9(2)16-8-13(19)12-5-6-14(20-10(3)17)15(7-12)21-11(4)18/h5-7,9,13,16,19H,8H2,1-4H3	Diacetylisoproterenol	CC(C)NCC(C1=CC(=C(C=C1)OC(=O)C)OC(=O)C)O	0.899999976	169705;124306180;124306183	MeSH:(169705);PubChem:(169705 124306180 124306183);PubMed	70	278.13928	322.42156250000005	2361_sirius_2430	2430
-5834	1	1	1	2	0.2021374530286852	-419.95803519700917	0.898994974874372	73.82088696795068	C35H40N2O7	[M + H]+	MVQMGUPZGUUZKA	InChI=1S/C35H40N2O7/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-30(39)33(34(41)32(26)35(42)44-23)29(25-11-13-28(43-2)14-12-25)22-31(40)37-20-17-24-15-18-36-19-16-24/h4,8,11-16,18-19,21,23,29,39,41H,3,5-7,9-10,17,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=NC=C3)C4=CC=C(C=C4)OC)O	5.4000001	135640114	PubChem:(135640114);COCONUT:(CNP0244209)	2097154	601.29136	666.453828125	7732_sirius_8200	8200
-5835	1	1	1	1	0.20207649837716107	-132.08821290903853	0.9999999999999999	65.6395784174325	C13H11NO2	[M + H]+	XFJZPGWVRLQCHP	InChI=1S/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)	2-methyl-6-phenylnicotinic acid	CC1=C(C=CC(=N1)C2=CC=CC=C2)C(=O)O	2.4000001	822960;6947223	PubChem class - safety and toxic;PubChem:(822960 6947223);PubMed	67108930	214.08687	560.47875	5661_sirius_5938	5938
-5836	1	1	1	1	0.20200835592214578	-115.79604537991483	0.9999999999999999	61.82635007925718	C18H21NO3	[M + H]+	HTSOYRHMEMWMRT	InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3	1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O	3.0	21817819	COCONUT:(CNP0122390);Natural Products:(UNPD220093 UNPD49278);PubChem:(21817819);SuperNatural:(SN00373820);PubMed;KEGG Mine	8593113154	300.15989	186.13789978727303	737_sirius_757	757
-5837	1	1	3	3	0.2019989850562138	-88.54023296124609	0.9999999999999999	139.93700305476486	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11755	630.70125	7060_sirius_7469	7469
-5838	1	1	1	1	0.20195017802054163	-325.03318491011674	0.9999999999999999	98.33254174397132	C26H39NO6	[M + H]+	FQGNKSXLEDAGFC	InChI=1S/C26H39NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h1,3-6,8-9,14-15,20-25,28-32H,2,7,10-13,16-18H2,(H,27,33)	Bimatoprost serinol amide	C1C(C(C(C1O)C=CC(CCC2=CC=CC=C2)O)CC=CCCCC(=O)NC(CO)CO)O	2.77859569	35026314;35026329;52194126;127054496	COCONUT:(CNP0390529);Training Set;PubChem:(35026314 35026329 52194126 127054496);additional	2637826	462.28559	488.99625000000003	4398_sirius_4563	4563
-5839	1	1	1	1	0.20178962524876431	-107.43698831608752	0.9999999999999999	131.98248718177453	C15H16O2	[M + H]+	WDYVHMKJEFMFGL	InChI=1S/C15H16O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,12-14H,2-4,7H2,1H3	null	CC1=C2C=CC(=C)C2C3C(CC1)C(=C)C(=O)O3	2.29999995	101625602	COCONUT:(CNP0381784);Natural Products:(UNPD100337);PubChem:(101625602);SuperNatural:(SN00265398)	3178498	229.12287	679.79	8106_sirius_8624	8624
-5840	1	1	1	1	0.20177662728071089	-67.53217076205188	0.9999999999999999	42.5795368259559	C23H30O7	[M + Na]+	BJMZZPKIBSAQBA	InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3	null	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	24796592;76335614;102520995	COCONUT:(CNP0206961);Natural Products:(UNPD215402 UNPD181403 UNPD37646);PubChem:(24796592 76335614 102520995);SuperNatural:(SN00397729 SN00143351);PubMed;KEGG Mine	8593113154	441.18905	537.759140625	5232_sirius_5462	5462
-5841	1	1	1	1	0.20177652666961624	-277.22664468643217	0.9999999999999999	64.01991981007967	C34H36N2O6	[M + H]+	NPUAGQSOGDMMPN	InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3	bismorphine B	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6=C7CC8C9C=CC(C1C9(C7=C(O1)C(=C6)O)CCN8C)O)OC3C(C=C4)O	3.24964046	10907908;46173321;46173322	COCONUT:(CNP0249335);KNApSAcK:(27193);Natural Products:(UNPD149927);PubChem:(10907908 46173321 46173322);SuperNatural:(SN00298472);MeSH:(10907908 46173321);PubMed;Biocyc:(CPD-12316)	3180630	569.26556	660.4185668945313	7606_sirius_8061	8061
-5842	1	1	1	1	0.20174915009423974	-211.25278387311687	0.9999999999999999	50.463317981969645	C15H19NO4	[M + H]+	AHIPJALLQVEEQF	InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2	Epoxide erla-0510	C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)OCC4CO4	1.10000002	62558;76956250;76956251;76956252;76956253;76956254;76956255;88867644;89175388;89795988	NORMAN:(NS00008652);MeSH:(62558);PubChem class - safety and toxic;PubChem:(62558 76956250 76956251 76956252 76956253 76956254 76956255 88867644 89175388 89795988);PubMed	67371078	278.13917	466.37578125	4096_sirius_4238	4238
-5843	1	1	1	1	0.20173219907933146	-389.70734318047965	0.06231155778894473	60.84199177056104	C26H37NO8	[M + H]+	IWDNFYTUTCUHPW	InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3	null	CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C	-0.100000001	102317249	PubChem:(102317249);KNApSAcK:(29017)	18	492.25937	587.8468382763863	6146_sirius_6478	6478
-5844	1	6	1	5	0.2017172331849182	-380.8956963113645	0.2798994974874372	37.80286909649603	C23H29N11O5	[M + H]+	UNZNMERRZITKPA	InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)	null	C1=C(NC=C1NC(=O)CN=C(N)N)C(=O)NC2=CNC(=C2)C(=O)NC(CC(=O)NC(CC=CCN)C=O)C#N	-3.4000001	9915223	COCONUT:(CNP0117315);KNApSAcK:(15481);Natural Products:(UNPD37411 UNPD228528);PubChem:(9915223);MeSH:(9915223);PubMed	2130006	540.2418	487.85375	4368_sirius_4530	4530
-5845	1	1	1	1	0.20171532643160228	-141.87543139430701	0.9999999999999999	79.94218934470001	C12H18O9	[M + H]+	LFSNZQYOCQSGEL	InChI=1S/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3	[(2R,3R,4S,5R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C)O	-1.37909877	19958317;22872060;54031209;56633114;89948211	COCONUT:(CNP0097338);HMDB:(29891);PubChem:(19958317 22872060 54031209 56633114 89948211);PubChem class - bio and metabolites	18874378	307.1031	324.8809967923627	2408_sirius_2478	2478
-5846	1	1	1	1	0.20170890136208	-289.53149455948653	0.9999999999999999	60.41823134836722	C36H38O10	[M + H]+	OBZYCBUZPWNMRF	InChI=1S/C36H38O10/c1-18(2)34-27(42-30(39)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,40)31(41-21(5)37)32(6)28(43-32)25(35)29(34)44-36(45-34,46-35)23-15-11-8-12-16-23/h7-16,19-20,24-25,27-29,31,40H,1,17H2,2-6H3	Trigoxyphin C	CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)OC(=O)C)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C	4.0	46872704;101520981	COCONUT:(CNP0190035);Natural Products:(UNPD78853);PubChem:(46872704 101520981);SuperNatural:(SN00308966);PubMed	3178562	631.25311	937.6435609263182	11835_sirius_12704	12704
-5847	1	1	2	2	0.20168120803681855	-145.7784002158505	0.9999999999999999	127.94658637004508	C20H22O5	[M + H]+	YSFQCTIEWTYEKD	InChI=1S/C20H22O5/c1-13(9-15-5-7-17(21)19(11-15)23-3)25-14(2)10-16-6-8-18(22)20(12-16)24-4/h5-12,21-22H,1-4H3	null	CC(=CC1=CC(=C(C=C1)O)OC)OC(=CC2=CC(=C(C=C2)O)OC)C	4.50730467	""	COCONUT:(CNP0226974);Natural Products:(UNPD45499);SuperNatural:(SN00391429)	3178496	343.15438	651.19	7483_sirius_7935	7935
-5848	1	1	1	1	0.20166126549104926	-230.8394757557633	0.9994974874371858	22.827628147216792	C27H28N2O5	[M + Na]+	SANIRTQDABNCHF	InChI=1S/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3	Oprea1_102751	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC4=C(C=C(C=C4)N(CC)CC)OC3=O	5.4000001	113160	COCONUT:(CNP0338494);PubChem class - safety and toxic;PubChem:(113160);PubMed	69206082	483.18964	593.905	6305_sirius_6648	6648
-5849	1	1	1	1	0.2016508929317933	-81.03026730672009	0.9999999999999999	108.31648915493736	C21H39NO	[M + H]+	ANSUJXDREWJNRL	InChI=1S/C21H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)22-20-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3,(H,22,23)	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC	7.19999981	54357690;58538041;89887962	PubChem:(54357690 58538041 89887962);COCONUT:(CNP0085416)	2097154	322.31086	960.31	12203_sirius_13113	13113
-5850	1	1	1	1	0.20164894725967256	-118.76301307101515	0.9999999999999999	60.85833598961448	C22H31NO3	[M + Na]+	DMIKQRDDTCGOLE	InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8,10,12-15,18H,3-5,7,9,11,16-17H2,1-2H3,(H,23,24)	null	CC(C)CNC(=O)C=CC=CCCCCCCC1=CC2=C(C=C1)OCO2	6.19999981	10893678	COCONUT:(CNP0077165);HMDB:(32718);PubChem:(10893678);PubChem class - bio and metabolites	18874378	380.22024	787.9288967895508	9842_sirius_10538	10538
-5851	1	1	1	1	0.201639716164491	-326.63213542471914	0.9999999999999999	73.28093658490268	C34H40O10	[M + H]+	PBDAJSUSMKDVAS	InChI=1S/C34H40O10/c1-16-18(19-12-25(37)44-31(19)39)11-20-26(16)34(4)21(13-24(36)40-5)33(3)23(43-30(38)17-9-7-6-8-10-17)14-22(35)32(2)15-41-27(28(32)33)29(34)42-20/h6-10,12,18,20-23,25,27-29,35,37H,11,13-15H2,1-5H3	null	CC1=C2C(CC1C3=CC(OC3=O)O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	2.5	71681763	COCONUT:(CNP0117495);Natural Products:(UNPD228125);PubChem:(71681763)	2129922	609.27114	937.4221163758907	11831_sirius_12700	12700
-5852	1	1	1	1	0.2015085428362037	-365.68305198370933	0.9999999999999999	64.1060185238386	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26618	541.7525	5311_sirius_5550	5550
-5853	1	3	1	2	0.20150416454271505	-263.85115229935855	0.02864321608040201	11.717685636376121	C22H29NO3	[M + K]+	CQPQMXYPCFOBJF	InChI=1S/C22H29NO3/c1-4-23(5-2)15-16-26-22(24)21(19-9-7-6-8-10-19)17-18-11-13-20(25-3)14-12-18/h6-14,21H,4-5,15-17H2,1-3H3	2-diethylaminoethyl 3-(4-methoxyphenyl)-2-phenylpropanoate	CCN(CC)CCOC(=O)C(CC1=CC=C(C=C1)OC)C2=CC=CC=C2	4.4000001	3085208	PubChem:(3085208);NORMAN:(NS00045634)	262146	394.17835	775.0624414062501	9674_sirius_10345	10345
-5854	1	1	1	4	0.20150278224738621	-382.6517412427241	0.8587939698492463	32.48934042002725	C31H31N3O5	[M + H]+	IJVJTMVNQGHCEM	InChI=1S/C31H31N3O5/c1-5-39-26-13-11-20(17-28(26)38-4)29-30-22(21-8-6-7-9-23(21)33-30)18-24(34-29)31(35)32-15-14-19-10-12-25(36-2)27(16-19)37-3/h6-13,16-18,33H,5,14-15H2,1-4H3,(H,32,35)	N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCC4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5N3)OC	5.80000019	5582272	COCONUT:(CNP0383822);PubChem:(5582272);ZINC bio:(ZINC02159324)	2105346	526.23389	427.9163671875	3592_sirius_3708	3708
-5855	1	1	3	3	0.20145176701096895	-63.20212779933864	0.9999999999999999	84.21951464041652	C14H11NO2	[M + H]+	HEGMPAQEVYHHHI	InChI=1S/C14H11NO2/c1-17-9-6-7-13-11(8-9)14(16)10-4-2-3-5-12(10)15-13/h2-8H,1H3,(H,15,16)	2-methoxy-10H-acridin-9-one	COC1=CC2=C(C=C1)NC3=CC=CC=C3C2=O	2.9000001	407032	PubChem class - safety and toxic;PubChem:(407032);PubMed;additional	67633218	226.0867	585.49	6122_sirius_6454	6454
-5856	1	1	1	1	0.20144783121023682	-220.5366003811122	0.9999999999999999	90.85034374391687	C33H46O7	[M + H]+	ULRJIYSLHJKKKN	InChI=1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3	null	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6OC7C(=O)C7(C)C)C)O5)C)CO	4.9000001	10984509;10460326;101231929	COCONUT:(CNP0160438);Natural Products:(UNPD171948);PubChem:(10984509 10460326 101231929);SuperNatural:(SN00398280)	3178498	555.33225	861.105	10710_sirius_11476	11476
-5857	1	1	1	1	0.20141213681612935	-377.1917612070981	0.9964824120603015	87.85394071171154	C15H14O9S	[M + H]+	UJERMRJNXAAGJT	InChI=1S/C15H14O9S/c16-8-5-10(17)12-11(6-8)23-15(14(19)13(12)18)7-1-3-9(4-2-7)24-25(20,21)22/h1-6,13-19H,(H,20,21,22)	null	C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O	0.100000001	131839099	HMDB:(135523);PubChem:(131839099);KEGG Mine;PubChem class - bio and metabolites	8606711818	371.04296	196.97234375	833_sirius_857	857
-5858	1	1	1	1	0.2013774627083109	-113.41407648882786	0.0015075376884422112	77.8120974138159	C21H20O6	[M + H]+	ZIUSSTSXXLLKKK	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3	Spectrum2_001714	COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O	4.0	442783;5281767;10595440;10666836;6971205;16053905;88034079;87557423;87401458;87401562;101582407;101205613;134117534	SuperNatural:(SN00282801);additional;Plantcyc:(CPD-6602);PubMed;NORMAN:(NS00013535);COCONUT:(CNP0270212);KNApSAcK:(2731);Natural Products:(UNPD10186 UNPD153856);PubChem:(442783 5281767 10595440 10666836 6971205 16053905 88034079 87557423 87401458 87401562 101582407 101205613 134117534);PubChem class - bio and metabolites;KEGG:(C10443);Training Set;Biocyc:(CPD-6602)	20891986	369.13385	545.9003125	5386_sirius_5628	5628
-5859	1	1	1	1	0.20133381628086336	-58.82297711428621	0.9999999999999999	86.3236548752806	C28H32O14	[M + H]+	HFUYHHROXLKXRR	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3	2''''-O-Rhamnosylisoswertisin	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O	-0.600000024	443901;14427340;44258333;86289369;86289612;86289613	COCONUT:(CNP0289877);HMDB:(37417);KNApSAcK:(6278);Natural Products:(UNPD137363 UNPD49219);PubChem:(443901 14427340 44258333 86289369 86289612 86289613);SuperNatural:(SN00394801 SN00281412);CHEBI:(77809 82684 78640 31143);PubChem class - bio and metabolites;KEGG:(C12629);Plantcyc:(7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE);Biocyc:(7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE)	20089146	593.18712	361.94624999999996	2913_sirius_2998	2998
-5860	1	1	3	3	0.2013295584388971	-68.94587164331335	0.9999999999999999	188.94089794077377	C15H18O3	[M + H]+	XJHDMGJURBVLLE	InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3	santonin	CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C	2.29999995	5156;10201;667450;719595;736052;221071;237619;1257731;932916;7566380;7061081;7211226;5321108;5321109;6604607;10857763;12309668;10944720;11890160;16682405;16759279;18526328;22310118;70697625;101938068;134097115	SuperNatural:(SN00130887 SN00239878 SN00006046 SN00001602 SN00395293 SN00001081 SN00000051 SN00001161 SN00157092);ZINC bio:(ZINC00000707 ZINC00119967 ZINC00155356 ZINC00525571 ZINC03881689 ZINC04363691 ZINC05223946 ZINC05534515 ZINC05534601 ZINC06719014);additional;MeSH:(221071);PubMed;NORMAN:(NS00022216);COCONUT:(CNP0229774);KNApSAcK:(3364);Natural Products:(UNPD14540 UNPD3787 UNPD69938 UNPD112738 UNPD159361 UNPD53994);PubChem:(5156 10201 667450 719595 736052 221071 237619 1257731 932916 7566380 7061081 7211226 5321108 5321109 6604607 10857763 12309668 10944720 11890160 16682405 16759279 18526328 22310118 70697625 101938068 134097115);CHEBI:(28356 16363);KEGG:(C09545 C02206);PubChem class - safety and toxic;Training Set;Biocyc:(ALPHA-SANTONIN)	71100790	247.13317	208.84562499999998	924_sirius_950	950
-5861	1	1	1	1	0.20128175160311473	-363.0667963404576	0.9999999999999999	121.83539144303651	C23H31NO4	[M + H]+	ORMQTRAOHTXQBY	InChI=1S/C23H31NO4/c1-4-5-6-7-8-12-15-22(25)27-18(2)19(3)28-23(26)21(17-24)16-20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,4-8,12,15H2,1-3H3	3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl nonanoate	CCCCCCCCC(=O)OC(C)C(C)OC(=O)C(=CC1=CC=CC=C1)C#N	6.4000001	3068943;6448215	PubChem:(3068943 6448215);PubChem class - safety and toxic	67108866	386.23309	730.238125	9082_sirius_9702	9702
-5862	1	1	1	1	0.20126503937671675	-28.936002696987916	0.9999999999999999	105.0557086981213	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.1954	830.9264851810801	10312_sirius_11048	11048
-5863	1	1	1	1	0.20121178416896007	-375.9521964102014	0.9999999999999999	97.87658937891189	C26H39NO4	[M + H]+	FGQLARCWVTZUQM	InChI=1S/C26H39NO4/c1-8-14(3)21-23(29)26(24(30)27(21)7)16(5)25(6,31)18-10-9-17-12-13(2)11-15(4)19(17)20(18)22(26)28/h9-10,13-21,31H,8,11-12H2,1-7H3	(1S,2S,4aS,4bR,5R,7S,8aR,10aS)-5''-butan-2-yl-1-hydroxy-1,1'',2,5,7-pentamethylspiro[4a,4b,5,6,7,8,8a,10a-octahydro-2H-phenanthrene-3,3''-pyrrolidine]-2'',4,4''-trione	CCC(C)C1C(=O)C2(C(C(C3C=CC4CC(CC(C4C3C2=O)C)C)(C)O)C)C(=O)N1C	4.5999999	11568151;11201229;42618514;44631661	MeSH:(11201229);PubChem:(11568151 11201229 42618514 44631661);PubMed	70	430.29592	862.9140625	10744_sirius_11513	11513
-5864	1	3	1	2	0.20121087618818365	-356.0683127911295	0.9472361809045226	58.87581474206188	C32H38N2O9	[M + Na]+	ZDIFHDKPJZTRNK	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3	3.83759737	12314887	COCONUT:(CNP0141761);Natural Products:(UNPD164693);PubChem:(12314887)	2129922	617.24781	498.84062499999993	4541_sirius_4719	4719
-5865	1	1	1	1	0.2010837361092351	-339.88511083270924	0.9999999999999999	61.62300080946097	C35H49NO7	[M + H]+	CRIZPXVBROCBAL	InChI=1S/C35H49NO7/c1-43-32-18-25-5-7-33(41)35(12-9-23(3-2-13-37)29(25)20-31(32)40)11-8-22(16-34(35)42)15-24(10-14-38)27-17-26-4-6-28(39)19-30(26)36-21-27/h18,20,22-24,26-27,30,34,36-38,40,42H,2-8,10-11,13-17,19,21H2,1H3	null	COC1=C(C=C2C(C#CC3(CCC(CC3O)CC(CCO)C4CC5CCC(=O)CC5NC4)C(=O)CCC2=C1)CCCO)O	4.6949234	""	COCONUT:(CNP0028865 CNP0421446)	2097152	596.35947	957.03	12149_sirius_13051	13051
-5866	1	1	1	1	0.2010816312609807	-268.8040472204962	0.9999999999999999	56.43342885301338	C16H21NO5	[M + H]+	VFZMTIFWRXUVOZ	InChI=1S/C16H21NO5/c1-19-10-14(18)17-12-8-21-16-13(9-22-15(12)16)20-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3,(H,17,18)	N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide	COCC(=O)NC1COC2C1OCC2OCC3=CC=CC=C3	0.300000012	11886490	COCONUT:(CNP0092545);PubChem:(11886490);SuperNatural:(SN00010298);ZINC bio:(ZINC04260418)	3153922	308.1501	434.168125	3650_sirius_3768	3768
-5867	1	1	1	1	0.20107941438035096	-254.70060049476265	0.0	23.261154052656288	C23H32O12	[M + Na]+	LFLLAUFDKMXSRX	InChI=1S/C23H32O12/c1-2-3-4-5-16(26)31-11-23(30)12-32-22(20(23)29)35-19-18(28)17(27)15(10-24)34-21(19)33-14-8-6-13(25)7-9-14/h4-9,15,17-22,24-25,27-30H,2-3,10-12H2,1H3	null	CCCC=CC(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)O)CO)O)O)O	0.0	100998010	COCONUT:(CNP0163349);KNApSAcK:(40275);Natural Products:(UNPD84817 UNPD169537);PubChem:(100998010);SuperNatural:(SN00370595 SN00313087)	3178514	523.17926	446.0575	3852_sirius_3977	3977
-5868	1	1	1	1	0.2010752853087671	-105.59145496570345	0.9999999999999999	54.27205586219871	C24H32O8	[M + Na]+	RENKUVKNQJCSQP	InChI=1S/C24H32O8/c1-12-9-13-10-15(27-3)19(29-5)21(31-7)17(13)18-14(23(25)24(12,2)26)11-16(28-4)20(30-6)22(18)32-8/h10-12,23,25-26H,9H2,1-8H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)O)OC)OC)OC)OC)OC)OC	2.9000001	21722974;60140722	COCONUT:(CNP0143833);Natural Products:(UNPD148834);PubChem:(21722974 60140722);SuperNatural:(SN00163524);KEGG Mine	8593113090	471.1994	676.3415625	8056_sirius_8570	8570
-5869	1	1	1	1	0.2008475229742444	-377.4639203122917	0.9999999999999999	116.35559154220849	C25H37NO7	[M + H]+	XDPZRTZZFOLITE	InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)	N-(4-heptyloxyphenyl)(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0 .0<2,6>]dodec-7-yl)carboxamide	CCCCCCCOC1=CC=C(C=C1)NC(=O)C2C3C(C4C(O2)OC(O4)(C)C)OC(O3)(C)C	4.4000001	3775481;16397485;99846091;97354058;97354059;97354060;97354061;100857349;124528244;124302272	COCONUT:(CNP0337216);PubChem:(3775481 16397485 99846091 97354058 97354059 97354060 97354061 100857349 124528244 124302272);SuperNatural:(SN00063970);ZINC bio:(ZINC02674101)	3153922	464.26541	636.2462499999999	7212_sirius_7642	7642
-5870	1	1	1	1	0.20075030349589773	-303.8692456393377	0.0	27.106968011896477	C30H25N3O6	[M + H]+	LBRFSGVNANFBTH	InChI=1S/C30H25N3O6/c1-36-23-7-5-4-6-17(23)15-32-25(34)16-39-18-8-10-22-21(14-18)19-12-13-31-27-20-9-11-24(37-2)29(38-3)26(20)30(35)33(22)28(19)27/h4-14H,15-16H2,1-3H3,(H,32,34)	null	COC1=C(C2=C(C=C1)C3=NC=CC4=C3N(C2=O)C5=C4C=C(C=C5)OCC(=O)NCC6=CC=CC=C6OC)OC	4.30000019	16407020	COCONUT:(CNP0118738);PubChem:(16407020);SuperNatural:(SN00080891);ZINC bio:(ZINC08792122)	3153922	524.18273	467.991328125	4123_sirius_4265	4265
-5871	1	1	1	1	0.20070820730686834	-50.643455089188095	0.9999999999999999	21.464481132264687	C16H28O7	[M + Na]+	VYYNNEOKRSPXHE	InChI=1S/C16H28O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4,9-15,17-21H,5-7H2,1-3H3	null	CC1=CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)(C)O	-0.899999976	54671456;101963512	COCONUT:(CNP0195299);Natural Products:(UNPD203945);PubChem:(54671456 101963512)	2129922	355.17296	306.6104147338867	2185_sirius_2242	2242
-5872	1	1	1	2	0.20066645196893526	-12.13195258504639	0.16884422110552766	50.317638179255255	C17H14O7	[M + H]+	FMEHGPQTMOPUGM	InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3	Quercetin der.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O	2.79999995	5316900	SuperNatural:(SN00330772);MeSH:(5316900);Plantcyc:(CPD-14946);PubMed;COCONUT:(CNP0304960);KNApSAcK:(4639);Natural Products:(UNPD61805);PubChem:(5316900);YMDB Mine;PubChem class - bio and metabolites;Biocyc:(CPD-14946);KEGG Mine	42969761878	331.08175	545.369658203125	5374_sirius_5615	5615
-5873	1	1	1	1	0.2006571609229839	-291.03298229055946	0.9999999999999999	72.83715757564524	C20H29NO4	[M + H]+	CWWGEJKQPHMAOY	InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3	Ethyl N-Boc-4-benzylpiperidine-4-carboxylate	CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2	3.5999999	16218271	PubChem:(16218271);PubChem class - safety and toxic	67108866	348.21755	642.163125	7315_sirius_7759	7759
-5874	1	1	1	4	0.20060474044312243	-199.74975353808682	0.6517587939698491	7.883011337295155	C19H23NO4	[M + Na]+	BOVXJVBRSGHPBH	InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)	Oprea1_003966	CC1=CC=C(C=C1)OCC(=O)NCCC2=CC(=C(C=C2)OC)OC	3.5	674912	COCONUT:(CNP0057494);Training Set;PubChem:(674912)	2113538	352.15248	650.08	7486_sirius_7938	7938
-5875	1	1	1	1	0.20058439862109415	-445.60454046606947	0.0	53.54874320346852	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41159	992.7525	12656_sirius_13648	13648
-5876	1	1	1	1	0.2005675971578722	-1.2770678778620388	0.9999999999999999	3069.477362060981	C23H46NO7P	[M + H]+	PYVRVRFVLRNJLY	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)	1-18:1-lysoPE	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	2.5	9547071;9547072;25244076;58177709;71571631;74413339;101048331;101926648;123672547;124390050	HMDB:(11506);additional;Plantcyc:(CPD-8355);PubMed;Lipid:(LPE(18:1));COCONUT:(CNP0346650);PubChem:(9547071 9547072 25244076 58177709 71571631 74413339 101048331 101926648 123672547 124390050);CHEBI:(75168 74971 60287);PubChem class - bio and metabolites;YMDB:(1207);Training Set;Biocyc:(CPD-8355 SMA-0000030)	4314581098	480.30925	794.7891894531249	9927_sirius_10632	10632
-5877	1	1	1	2	0.2005323309403258	-442.14956264797576	0.9994974874371859	38.570365343434744	C27H35NO14	[M + H]+	CVFZSRPOBLFHKU	InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3	null	CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)[O-])O)C=C	-1.35952461	""	COCONUT:(CNP0130788);SuperNatural:(SN00165505)	3145728	598.21474	200.64859374999997	866_sirius_891	891
-5878	1	2	1	7	0.2005262699249442	-253.70878784075774	0.128643216080402	7.838322372217005	C30H26O7	[M + H]+	BFFZHEPSPXAGSN	InChI=1S/C30H26O7/c1-18-8-11-21(12-9-18)25-28(35)30(37-24(33)17-10-20-6-4-3-5-7-20)26(22-13-15-23(32)16-14-22)27(34)29(25)36-19(2)31/h3-9,11-16,32,34-35H,10,17H2,1-2H3	null	CC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC(=O)C)O)C3=CC=C(C=C3)O)OC(=O)CCC4=CC=CC=C4)O	6.40644789	""	COCONUT:(CNP0156567);Natural Products:(UNPD178981);SuperNatural:(SN00346966)	3178496	499.17345	950.5425	12018_sirius_12909	12909
-5879	1	1	1	2	0.20046981807561987	-443.6542689411392	0.7185929648241206	65.39330141335986	C31H30N6O5	[M + Na]+	LFUNYVOCOLLFAW	InChI=1S/C31H30N6O5/c1-41-22-7-8-24-23(12-22)28-29(33-24)30(39)37(31(40)34-28)32-13-18-6-9-26(42-2)21(10-18)17-35-14-19-11-20(16-35)25-4-3-5-27(38)36(25)15-19/h3-10,12-13,19-20,33H,11,14-17H2,1-2H3,(H,34,40)	null	COC1=CC2=C(C=C1)NC3=C2NC(=O)N(C3=O)N=CC4=CC(=C(C=C4)OC)CN5CC6CC(C5)C7=CC=CC(=O)N7C6	2.9000001	3726129;16397462;44663522;98511217;98749541;98135357	PubChem:(3726129 16397462 44663522 98511217 98749541 98135357);COCONUT:(CNP0111128)	2097154	589.21708	474.94437500000004	4208_sirius_4357	4357
-5880	1	1	1	1	0.20038259454996146	-300.20914246481544	0.9999999999999999	63.8537698911693	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16608	248.25667968750003	1304_sirius_1338	1338
-5881	1	1	1	1	0.20037845717152764	-458.91877235792913	0.9999999999999999	61.451374401865586	C33H45NO7	[M + H]+	DUKDVBVPSCXKKO	InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3	3-[10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=NCCC6=CC(=C(C=C6)OC)OC)O	4.62240696	3805450;16402626;44663578;99569970;99569971;99569972;99569973;124901262;124901263;124901264;135639121	COCONUT:(CNP0287547);PubChem:(3805450 16402626 44663578 99569970 99569971 99569972 99569973 124901262 124901263 124901264 135639121);SuperNatural:(SN00108835);ZINC bio:(ZINC70692358)	3153922	568.328	481.775	4301_sirius_4457	4457
-5882	1	1	3	3	0.2003270285456632	-120.9450975628753	0.9999999999999999	125.93906451652227	C34H52O5	[M + H]+	YRXMJZHBWIPRHC	InChI=1S/C34H52O5/c1-21(19-35)24-11-14-30(4)17-18-33(7)25(29(24)30)9-10-27-31(5)15-13-28(39-23(3)37)32(6,20-38-22(2)36)26(31)12-16-34(27,33)8/h19,24-29H,1,9-18,20H2,2-8H3	[(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate	CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C	8.39999962	21582892	COCONUT:(CNP0256218);Natural Products:(UNPD157669 UNPD134633);PubChem:(21582892);SuperNatural:(SN00273449)	3178498	541.38932	920.765	11525_sirius_12362	12362
-5883	1	1	1	1	0.20030205067756168	-371.90976745107923	0.9999999999999999	96.68697026504802	C35H48O8	[M + H3N + H]+	REVXXXFTKGOVOZ	InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3	null	CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	5.0	132517414	MeSH:(132517414);PubChem:(132517414);PubMed	70	614.36945	920.801875	11542_sirius_12380	12380
-5884	1	1	1	1	0.2002932717322749	-31.93108887765836	0.9999999999999999	29.61544528284683	C22H28O7	[M + Na]+	JJVOBQHHQSQIMW	InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3	4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770235;24066897;25751146;25751147	COCONUT:(CNP0305286);HMDB:(39349);Natural Products:(UNPD62175);PubChem:(21770235 24066897 25751146 25751147);SuperNatural:(SN00036559 SN00036561 SN00036560 SN00036562);ZINC bio:(ZINC13311404 ZINC13311406 ZINC13311408 ZINC13311410);PubChem class - bio and metabolites;PubMed	19963978	427.17331	635.114375	7171_sirius_7593	7593
-5885	1	1	1	1	0.20028582473611498	-33.32077220840677	0.9999999999999999	46.42695358100609	C22H28O7	[M + H3N + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	422.21801	465.64476596832276	4099_sirius_4241	4241
-5886	1	1	2	2	0.2001899438153106	-315.0742208734058	0.9824120603015076	35.719171574115066	C24H37NO8	[M - H2O + H]+	HEYWYCJIIXVRPS	InChI=1S/C24H37NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h6,8,10-12,15,19,21-24,26,28-30H,4-5,7,9,13-14H2,1-3H3,(H,25,27)	Capsaicin beta-D-Glucopyranoside	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	2.09144568	10027593;56973704;76453853;90800015;102082832;121289547;123256069	COCONUT:(CNP0219307);Natural Products:(UNPD3227);PubChem:(10027593 56973704 76453853 90800015 102082832 121289547 123256069);SuperNatural:(SN00317301);PubMed	3178562	450.24941	465.3642417808287	4094_sirius_4236	4236
-5887	1	1	1	1	0.20017946322245797	-203.61892595472924	0.9999999999999999	131.08152153735347	C25H41NO	[M + H]+	QHXGFOCPQQADIF	InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyloleamide	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	8.5	49865534;71765493;75310042	COCONUT:(CNP0126122);Natural Products:(UNPD219673);PubChem:(49865534 71765493 75310042);PubMed	2129986	372.32637	1024.662515563965	12989_sirius_14010	14010
-5888	1	1	1	1	0.2000913127628069	-39.63441475974816	0.9999999999999999	237.23932738263582	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17454	831.4938281249999	10325_sirius_11061	11061
-5889	1	2	1	1	0.19997868299687765	-648.5217340449899	0.9432160804020101	6.700870657135337	C48H68N2O6	[M + Na]+	KTJDIHVSYFNWSZ	InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3	null	CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO	7.36665344	""	COCONUT:(CNP0029707 CNP0390382);SuperNatural:(SN00169763)	3145728	791.49617	857.7278125	10668_sirius_11428	11428
-5890	1	1	1	1	0.1999756082903499	-179.14905299157772	0.9999999999999999	64.01679562031103	C20H26O12	[M + Na]+	UWIXNZGLUYYNRV	InChI=1S/C20H26O12/c1-10(22)31-14-4-2-11(6-13(14)24)3-5-16(25)29-8-12(23)9-30-20-19(28)18(27)17(26)15(7-21)32-20/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate	CC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O	-1.29999995	11259654	COCONUT:(CNP0211438);Natural Products:(UNPD191430);PubChem:(11259654);SuperNatural:(SN00309422)	3178498	481.13223	324.05078125	2395_sirius_2465	2465
-5891	1	1	1	1	0.19995920377760545	-11.666067323743922	0.010050251256281407	26.78345202673323	C26H34O11	[M + H3N + H]+	AHYOMNWKYGMYMB	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3	null	COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O	0.5	10075432;25061234;25061482;23843970;44560003;53483794;74191750;93473216;93473217;93473218;98642852	COCONUT:(CNP0218396);HMDB:(38927);KNApSAcK:(40746);Natural Products:(UNPD125851 UNPD105693 UNPD127620 UNPD147013);PubChem:(10075432 25061234 25061482 23843970 44560003 53483794 74191750 93473216 93473217 93473218 98642852);SuperNatural:(SN00038849 SN00038847 SN00163276 SN00312594 SN00365558 SN00038850 SN00038848);ZINC bio:(ZINC38143820 ZINC38143821 ZINC38143822 ZINC38143823);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	540.2452	297.1701953125	2001_sirius_2054	2054
-5892	1	1	1	2	0.19993093811983628	-509.7005170053675	0.9542713567839196	24.37383379395424	C39H50N2O7	[M + H]+	ZABTWRKXUACHQZ	InChI=1S/C39H50N2O7/c40-24-47-35-19-26(9-13-33(35)44)8-11-28(42)20-29(43)21-31-27(18-25-6-2-1-3-7-25)10-12-30-32(31)22-34(45)37(46)38(30)48-36-14-17-41-23-39(36)15-4-5-16-39/h1-3,6-7,9,13,19,22,27,29,31,36,41,43-46H,4-5,8,10-12,14-18,20-21,23-24,40H2/p+1	null	C1CCC2(C1)C[NH2+]CCC2OC3=C4CCC(C(C4=CC(=C3O)O)CC(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6	0.0	""	COCONUT:(CNP0138425 CNP0235731);SuperNatural:(SN00175833)	3145728	659.36929	848.3296875000001	10535_sirius_11280	11280
-5893	1	1	1	1	0.19992862623410457	-14.499882049744778	0.9999999999999999	61.89149432248067	C28H38O13	[M + H3N + H]+	PACBNJFGEWTGCE	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3	null	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO	0.400000006	10438246;24121292;71716979;74256819;93472806;93472808;93472809;98642928	COCONUT:(CNP0258204);HMDB:(41148);Natural Products:(UNPD135754 UNPD22250 UNPD151786);PubChem:(10438246 24121292 71716979 74256819 93472806 93472808 93472809 98642928);SuperNatural:(SN00375397 SN00225558 SN00038658 SN00038657 SN00038656 SN00038659);ZINC bio:(ZINC38139799 ZINC38139801 ZINC38139802 ZINC38139803);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504650	600.26622	290.52765624999995	1893_sirius_1942	1942
-5894	1	1	1	1	0.19985886648683127	-163.75132423506923	0.9999999999999999	44.221171915156674	C27H32O17	[M + H]+	YKKJCEICXQTVNG	InChI=1S/C27H32O17/c1-38-10-4-3-8(29)14-18(33)15-11(5-9(30)23(39-2)25(15)44-24(10)14)41-27-22(37)20(35)17(32)13(43-27)7-40-26-21(36)19(34)16(31)12(6-28)42-26/h3-5,12-13,16-17,19-22,26-32,34-37H,6-7H2,1-2H3	null	COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC	-1.8264823	""	COCONUT:(CNP0121563);Natural Products:(UNPD217773)	2129920	629.17274	218.86117187500003	1007_sirius_1036	1036
-5895	1	1	1	1	0.19983333549621224	-442.2467918113023	0.9999999999999999	89.53646997513825	C28H37NO3	[M + H]+	LUFOQBNRKIKXAQ	InChI=1S/C28H37NO3/c1-3-5-6-7-8-9-10-11-22-32-27-19-14-25(15-20-27)23-29-26-17-12-24(13-18-26)16-21-28(30)31-4-2/h12-21,23H,3-11,22H2,1-2H3	Ethyl 3-[4-[(4-decoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	8.30000019	2753470;5705757	COCONUT:(CNP0022962);PubChem:(2753470 5705757);SuperNatural:(SN00136984);ZINC bio:(ZINC68569038)	3153922	436.2851	941.8928125	11888_sirius_12764	12764
-5896	1	1	1	1	0.19981313698413852	-395.3701178832239	0.9999999999999999	41.60425085107423	C31H36N2O8	[M + H]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	565.25523	639.7445137453079	7278_sirius_7716	7716
-5897	1	1	1	1	0.19968479658069896	-131.9444723848819	0.9999999999999999	42.1280854604929	C16H11NO3	[M + H]+	VVWWYMNUAXKVCF	InChI=1S/C16H11NO3/c18-13-10-15(20-14-9-5-4-8-12(13)14)16(19)17-11-6-2-1-3-7-11/h1-10H,(H,17,19)	(4-oxochromen-2-yl)-N-benzamide	C1=CC=C(C=C1)NC(=O)C2=CC(=O)C3=CC=CC=C3O2	2.92517519	9452247	MeSH:(9452247);PubChem:(9452247);PubMed	70	266.08139	494.40503036499024	4477_sirius_4646	4646
-5898	1	1	1	1	0.19961122441663254	-73.14094133978257	0.993969849246231	25.518628746059406	C22H30O6	[M + Na]+	PYVNSDLXIQEFGB	InChI=1S/C22H30O6/c1-13(21(23)15-7-9-17(25-3)19(11-15)27-5)14(2)22(24)16-8-10-18(26-4)20(12-16)28-6/h7-14,21-24H,1-6H3	1,4-Butanediol, 1,4-bis(3,4-dimethoxyphenyl)-2,3-dimethyl-	CC(C(C)C(C1=CC(=C(C=C1)OC)OC)O)C(C2=CC(=C(C=C2)OC)OC)O	3.4000001	13548392	COCONUT:(CNP0183258);Natural Products:(UNPD117139);PubChem:(13548392);SuperNatural:(SN00364109)	3178498	413.19413	542.1348437500001	5328_sirius_5568	5568
-5899	1	1	1	1	0.1995196731147382	-65.65167412303788	0.9999999999999999	150.50584777724552	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41044	757.7323095703125	9466_sirius_10125	10125
-5900	1	1	1	3	0.1994973204131464	-438.89388811035695	0.8216080402010052	37.9495505301703	C28H32N2O8	[M + Na]+	ACRRURRRLLZYHZ	InChI=1S/C28H32N2O8/c1-15(31)29-9-7-19-11-23(35-5)27(37-17(3)33)25(21(19)13-29)26-22-14-30(16(2)32)10-8-20(22)12-24(36-6)28(26)38-18(4)34/h11-12H,7-10,13-14H2,1-6H3	[2-acetyl-8-(2-acetyl-7-acetyloxy-6-methoxy-3,4-dihydro-1H-isoquinolin-8-yl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl] acetate	CC(=O)N1CCC2=CC(=C(C(=C2C1)C3=C4CN(CCC4=CC(=C3OC(=O)C)OC)C(=O)C)OC(=O)C)OC	1.70000005	2752242	COCONUT:(CNP0054892);PubChem:(2752242);SuperNatural:(SN00125483);ZINC bio:(ZINC03847345)	3153922	547.20589	464.01	4069_sirius_4210	4210
-5901	1	1	1	1	0.19941973155280002	-175.98736227558118	0.9999999999999999	98.47082162715147	C12H15NO2	[M + H]+	VFOFBQDZFDIMFR	InChI=1S/C12H15NO2/c14-12(15)13-9-5-4-8-11(13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)	2-phenylpiperidine-1-carboxylic acid	C1CCN(C(C1)C2=CC=CC=C2)C(=O)O	2.20000005	17914780;121231485	PubChem:(17914780 121231485);PubChem class - bio and metabolites	16777218	206.11802	370.620625	3010_sirius_3098	3098
-5902	1	1	1	1	0.19937670373122282	-41.09015640288787	0.9999999999999999	67.91222795242237	C19H23NO4	[M + H]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	330.1706	204.3475514427209	886_sirius_911	911
-5903	1	1	1	2	0.19937368413766035	-645.2968529699092	0.9452261306532661	27.380194744608914	C30H32N2O10	[M + H3N + H]+	HKVVCKDVKHJCGP	InChI=1S/C30H32N2O10/c1-3-15-18(40-2)10-19(41-30-29(39)28(38)26(36)20(12-33)42-30)24-23(15)25(35)16-8-14(9-17(34)22(16)27(24)37)5-4-13-6-7-21(31)32-11-13/h6-11,20,26,28-30,33-34,36,38-39H,3-5,12H2,1-2H3,(H2,31,32)/p+1	null	CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CCC5=C[NH+]=C(C=C5)N	0.0	""	COCONUT:(CNP0062538 CNP0185037);SuperNatural:(SN00171810)	3145728	598.24057	452.030546875	3916_sirius_4048	4048
-5904	1	1	1	1	0.1993725281430567	-56.959225691515556	0.9999999999999999	81.39000258358851	C17H19NO3	[M + H]+	LVVKXRQZSRUVPY	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3	Machiline	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O	2.5999999	160487;281691;440989;25201236;44229189;46878403	SuperNatural:(SN00155889);additional;MeSH:(160487);Plantcyc:(S-COCLAURINE CPD-4284 R-COCLAURINE);PubMed;COCONUT:(CNP0086025 CNP0183208);KNApSAcK:(47850);Natural Products:(UNPD13981 UNPD87927);PubChem:(160487 281691 440989 25201236 44229189 46878403);CHEBI:(58481 27482 57581 18417 15950);PubChem class - bio and metabolites;KEGG:(C06349 C06161 C06348);Training Set;Biocyc:(S-COCLAURINE R-COCLAURINE)	20629878	286.14408	306.1946295864234	2164_sirius_2221	2221
-5905	1	1	1	9	0.1993448716256224	-273.1702846692733	0.5613065326633166	9.619276832025129	C36H44O9	[M + K]+	QCDUZQJTCDFJLU	InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC	4.30000019	53493834	COCONUT:(CNP0080186);PubChem:(53493834);PubMed	2097218	659.26386	1022.3074999999999	12961_sirius_13979	13979
-5906	1	1	1	2	0.1990799882585148	-129.3900731680535	0.6623115577889447	13.523841662508193	C19H26O13	[M + Na]+	MMVLVHFEKMGNDI	InChI=1S/C19H26O13/c20-5-9-11(22)13(24)15(26)18(30-9)29-8-3-1-7(2-4-8)17(28)32-19-16(27)14(25)12(23)10(6-21)31-19/h1-4,9-16,18-27H,5-6H2	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate	C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-2.67069006	11259755	COCONUT:(CNP0102600);Natural Products:(UNPD51526);PubChem:(11259755);PubMed	2129986	485.12726	185.815625	733_sirius_753	753
-5907	1	1	1	1	0.19907687693123585	-73.36419047859827	0.9999999999999999	97.55890741370312	C13H12O3	[M + H]+	ZLVPRNFYGCBLDS	InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3	Methyl 6-methoxy-2-naphthoate	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)OC	3.0	604020;58173625	COCONUT:(CNP0387940);PubChem:(604020 58173625);SuperNatural:(SN00122921);ZINC bio:(ZINC03844127)	3153922	217.08629	617.7362499999999	6773_sirius_7160	7160
-5908	1	1	1	1	0.19905175721178056	-324.72705217894054	0.9999999999999999	75.1765737217013	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17607	715.2586808373271	8829_sirius_9422	9422
-5909	1	4	1	5	0.1990410975417495	-123.21474632981592	0.24874371859296485	70.04528129932744	C21H38O6	[M + Na]+	YTWKAWSYURUHGL	InChI=1S/C21H38O6/c1-2-19(24)20(25)14-12-10-8-6-4-3-5-7-9-11-13-15-21(26)27-17-18(23)16-22/h4,6,10,12,18-20,22-25H,2-3,5,7-9,11,13-17H2,1H3	null	CCC(C(CC=CCC=CCCCCCCCC(=O)OCC(CO)O)O)O	3.79395103	""	COCONUT:(CNP0249170)	2097152	409.25465	880.935	10967_sirius_11746	11746
-5910	1	1	1	1	0.1990261167295164	-223.09914454274028	0.9999999999999999	71.41288289002186	C15H14O11	[M - H2O + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	353.0506	178.28125	689_sirius_709	709
-5911	1	1	1	1	0.19899441479781912	-330.29781689157875	0.9999999999999999	19.325085765009774	C30H34N2O4	[M + Na]+	LKWBMXGQWBQVQD	InChI=1S/C30H34N2O4/c33-25(21-35-29-13-5-9-23-7-1-3-11-27(23)29)19-31-15-17-32(18-16-31)20-26(34)22-36-30-14-6-10-24-8-2-4-12-28(24)30/h1-14,25-26,33-34H,15-22H2	Oprea1_440298	C1CN(CCN1CC(COC2=CC=CC3=CC=CC=C32)O)CC(COC4=CC=CC5=CC=CC=C54)O	4.69999981	1070176;1070177;1070178;3141994;6962823;6962824;6962825	PubChem:(1070176 1070177 1070178 3141994 6962823 6962824 6962825);PubChem class - safety and toxic	67108866	509.24149	563.42515625	5707_sirius_5987	5987
-5912	1	1	1	1	0.19897871935963735	-212.27516382078502	0.9999999999999999	48.0152848287696	C10H22O4	[M + H]+	COBPKKZHLDDMTB	InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3	Dowanol tbat	CCCCOCCOCCOCCO	0.81865412	8923	NORMAN:(NS00001775);PubChem:(8923);additional;PubChem class - bio and metabolites;HSDB:(143-22-6);PubChem class - safety and toxic;Training Set	84689410	207.15958	384.21378480672837	3141_sirius_3233	3233
-5913	1	1	1	1	0.19895322667563262	-290.951061635525	0.9999999999999999	34.68837634856421	C26H44N2O3	[M + H]+	QESRLCMMDDILDH	InChI=1S/C26H44N2O3/c1-16(27(4)5)24-23(31)14-22-20-8-7-18-13-19(28(6)17(2)30)9-11-25(18,3)21(20)10-12-26(22,24)15-29/h7,16,19-24,29,31H,8-15H2,1-6H3	null	CC(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C(=O)C)C)CO)O)N(C)C	3.24288678	""	COCONUT:(CNP0321531);Natural Products:(UNPD167756);SuperNatural:(SN00230782)	3178496	433.34287	908.8875	11352_sirius_12164	12164
-5914	1	1	1	1	0.19885452563369785	-403.38352523228383	0.9999999999999999	71.00611692551132	C13H15NO3S	[M + H]+	WLHFEQKQAFRWFH	InChI=1S/C13H15NO3S/c1-10-3-7-13(8-4-10)18(15,16)14-9-12-6-5-11(2)17-12/h3-8,14H,9H2,1-2H3	4-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide	CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(O2)C	2.20000005	2755120	COCONUT:(CNP0048568);PubChem:(2755120);SuperNatural:(SN00127697);ZINC bio:(ZINC03851520)	3153922	266.08499	474.67281249999996	4204_sirius_4353	4353
-5915	1	1	2	2	0.19868597536890478	-409.0177298874547	0.9999999999999999	49.63073276602271	C34H40N2O7	[M + H]+	GCZMAMNLUPNIJZ	InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3	null	CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4	3.4000001	14707484	COCONUT:(CNP0144835);Natural Products:(UNPD186684);PubChem:(14707484);SuperNatural:(SN00313917)	3178498	589.2916	685.9156250000001	8208_sirius_8743	8743
-5916	1	1	1	1	0.19867730435194295	-282.12027210296895	0.9994974874371858	38.850263980593915	C25H31NO10	[M + H]+	UYSRWDYTMGBBHP	InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29)	(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide	COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O	1.07703078	5318530;22524299;70475905;90748655;132943082;135563788	COCONUT:(CNP0219972);Natural Products:(UNPD141872 UNPD66764 UNPD214346);PubChem:(5318530 22524299 70475905 90748655 132943082 135563788);SuperNatural:(SN00364286 SN00238661 SN00166818);CHEBI:(142436);MeSH:(5318530);PubMed	3178598	506.20279	282.33675781249997	1765_sirius_1811	1811
-5917	1	1	1	1	0.1986185883062318	-42.090383307150134	0.9999999999999999	121.22222958017761	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17987	534.4143750000001	5162_sirius_5386	5386
-5918	1	1	1	2	0.19858880162743553	-966.0365531430749	0.9899497487437187	32.68378812199825	C44H46N4O9	[M + Na]+	FELRQFJTNYCUHG	InChI=1S/C44H46N4O9/c1-4-21(2)43(54)56-34-17-30-39(53)37-33(52)16-27(19-49)55-41(37)38-36(31(20-50)23-6-5-7-26(51)12-23)28-10-11-47-42(46)29(28)13-24-9-8-22-15-35(45)48-18-25(22)14-32(24)44(34,3)57-40(30)38/h4-7,10-12,15-16,18,24,31-32,34,36,49-51,53H,8-9,13-14,17,19-20H2,1-3H3,(H2,45,48)(H2,46,47)/p+1	null	CC=C(C)C(=O)OC1CC2=C(C3=C(C4=C2OC1(C5CC6=C[NH+]=C(C=C6CCC5CC7=C(C4C(CO)C8=CC(=CC=C8)O)C=CN=C7N)N)C)OC(=CC3=O)CO)O	0.0	""	COCONUT:(CNP0006726 CNP0155888);SuperNatural:(SN00174438)	3145728	797.31494	573.095625	5848_sirius_6142	6142
-5919	1	1	2	2	0.1985390123299578	-203.73275057788402	0.9999999999999999	69.09163769535589	C14H17NO4	[M + H]+	OWLACAQTBLGHGK	InChI=1S/C14H17NO4/c1-3-19-13-9-8-12(16)15(13)14(17)10-4-6-11(18-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3	5-ethoxy-1-(4-methoxybenzoyl)pyrrolidin-2-one	CCOC1CCC(=O)N1C(=O)C2=CC=C(C=C2)OC	1.60000002	3077933	PubChem:(3077933);PubChem class - safety and toxic	67108866	264.12328	349.6978369140625	2752_sirius_2832	2832
-5920	1	1	1	1	0.1984378076717575	-309.0273389054774	0.9999999999999999	50.7180085972535	C20H25NO10	[M + H]+	BXZPMBDMUIOXQQ	InChI=1S/C20H25NO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-7-5-14(21)6-8-15/h5-8,16-20H,9,21H2,1-4H3	[3,4,5-triacetyloxy-6-(4-aminophenoxy)oxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)N)OC(=O)C)OC(=O)C)OC(=O)C	0.387018651	10836794;13298513;68039678;69780414;69780415;69780787;69931275;90791881;90398959;90398960;102019491	COCONUT:(CNP0244212);Natural Products:(UNPD95302);PubChem:(10836794 13298513 68039678 69780414 69780415 69780787 69931275 90791881 90398959 90398960 102019491);SuperNatural:(SN00384467)	3178498	440.15622	182.8171875	722_sirius_742	742
-5921	1	1	1	1	0.19842817140078434	-93.62387277998586	0.9984924623115577	37.98930320657873	C19H21NO4	[M + H]+	WGBOKYJTQKZKKN	InChI=1S/C19H21NO4/c1-20-6-5-13-9-18(22-2)16(21)10-14(13)15(20)7-12-3-4-17-19(8-12)24-11-23-17/h3-4,8-10,15,21H,5-7,11H2,1-2H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC4=C(C=C3)OCO4)O)OC	3.46143889	""	COCONUT:(CNP0222406);Natural Products:(UNPD171074);SuperNatural:(SN00262861)	3178496	328.15511	204.83077962875365	887_sirius_912	912
-5922	1	1	1	6	0.1984272884500426	-904.6512059383646	0.46884422110552765	40.59645068403932	C29H32N4O10	[M + H]+	IYQBSVIEHHARLS	InChI=1S/C29H32N4O10/c1-13-8-21-27(38,23(13)36)11-16(12-34)9-19-22-26(4,5)29(22,43-15(3)35)24(14(2)28(19,21)39)42-25(37)18-10-17(31-32-30)6-7-20(18)33(40)41/h6-10,14,19,21-22,24,34,38-39H,11-12H2,1-5H3	12-O-(5-Azido-2-nitrobenzoylphorbol)-13-acetate	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=C(C=CC(=C5)N=[N+]=[N-])[N+](=O)[O-]	2.70000005	126018	MeSH:(126018);PubChem:(126018);PubMed	70	597.22136	604.885	6497_sirius_6853	6853
-5923	1	1	1	1	0.19841365671247296	-100.56879195681039	0.9999999999999999	133.50446576425196	C22H39NO3	[M + H]+	YGFYZZQGVSUXJE	InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)	GABA linoleamide	CCCCCC=CCC=CCCCCCCCC(=O)NCCCC(=O)O	6.19999981	119318;6438152;14386796	MeSH:(6438152);HMDB:(62334);PubChem class - safety and toxic;PubChem:(119318 6438152 14386796);PubMed	67108942	366.30077	672.211875	7922_sirius_8415	8415
-5924	1	1	3	3	0.19840717879879305	-126.59878265172946	0.9999999999999999	45.60984121424212	C22H20N2O4	[M - H2O + H]+	BTEAFZRBSOWUOB	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)	Ambcb5181399	COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC	3.5	248372	PubChem class - safety and toxic;PubChem:(248372);PubMed	67108930	359.13939	559.5271875000001	5636_sirius_5912	5912
-5925	1	1	1	1	0.19837110902457455	-15.636968787450732	0.9984924623115577	43.24166130986647	C19H23NO4	[M + H]+	RUPUUZZJJXCDHS	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3	1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC)O)OC	3.0	14357385;14357386;101306759	COCONUT:(CNP0138053);Natural Products:(UNPD69701 UNPD48351);PubChem:(14357385 14357386 101306759);SuperNatural:(SN00320603);MeSH:(14357386);KEGG Mine	8593113094	330.17086	274.98711916390096	1666_sirius_1708	1708
-5926	1	1	1	1	0.19832194780392584	-281.17329903602825	0.9994974874371859	45.54644779577315	C25H39NO7	[M + H]+	FGSWZLKDPAJNCC	InChI=1S/C25H39NO7/c1-5-26-10-23(11-31-3)7-6-16(28)25-14-8-13-15(32-4)9-24(30,17(14)20(13)33-12(2)27)18(22(25)26)19(29)21(23)25/h13-22,28-30H,5-11H2,1-4H3	null	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)COC	0.0	101672532	COCONUT:(CNP0333281);KNApSAcK:(27688);Natural Products:(UNPD3832);PubChem:(101672532);SuperNatural:(SN00339616);KEGG Mine	8593113106	466.28065	510.17333984375	4664_sirius_4853	4853
-5927	1	1	1	1	0.198134159414512	-149.14550205389767	0.9999999999999999	67.84490141852459	C13H19NO3	[M + H]+	VBWABQJMGFHEJR	InChI=1S/C13H19NO3/c1-9(2)8-14-13(15)10-5-6-11(16-3)12(7-10)17-4/h5-7,9H,8H2,1-4H3,(H,14,15)	Oprea1_771487	CC(C)CNC(=O)C1=CC(=C(C=C1)OC)OC	2.27463484	238064	COCONUT:(CNP0183851);Natural Products:(UNPD71438);PubChem:(238064)	2129922	238.14407	510.25967193603515	4662_sirius_4851	4851
-5928	1	1	1	1	0.19805885819828453	-222.85048557491487	0.9999999999999999	39.759482841392355	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27872	783.3151916503906	9793_sirius_10483	10483
-5929	1	1	1	1	0.1979965065165802	-220.3079784027316	0.9999999999999999	70.77009339582438	C25H32O9	[M + H3N + H]+	OFNSXAPLPGBYCH	InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8-13,22-23,27H,14H2,1-7H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(COC(=O)C)C(C2=CC(=C(C(=C2)OC)OC)OC)O)OC	3.71376586	""	COCONUT:(CNP0182699);Natural Products:(UNPD213339)	2129920	494.23909	683.853125	8181_sirius_8715	8715
-5930	1	1	1	1	0.1979906786707461	-82.0674226521361	0.9999999999999999	147.95225466428963	C17H14O4	[M + H]+	INETVQKSJAGWIA	InChI=1S/C17H14O4/c1-19-14-4-2-3-12(9-14)5-7-15(18)13-6-8-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3	1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)prop-2-en-1-one	COC1=CC=CC(=C1)C=CC(=O)C2=CC3=C(C=C2)OCO3	3.5	4811078;6214024	COCONUT:(CNP0047769);PubChem:(4811078 6214024);PubMed	2097218	283.09698	719.72875	8901_sirius_9500	9500
-5931	1	1	1	1	0.19798764706806948	-106.15052756158185	0.9999999999999999	119.81040417278535	C21H22O4	[M + H]+	KAZSKMJFUPEHHW	InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3	licochalcone a	CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O	4.9000001	3923;5318998;45934446	HMDB:(29514);SuperNatural:(SN00005897 SN00005898);ZINC bio:(ZINC03873122 ZINC03873123);additional;MeSH:(5318998);PubMed;NORMAN:(NS00018057);COCONUT:(CNP0181113);KNApSAcK:(7057);Natural Products:(UNPD149411 UNPD215701);PubChem:(3923 5318998 45934446);CHEBI:(125689);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	121430142	339.15921	663.9225	7671_sirius_8134	8134
-5932	1	1	1	1	0.1979422347577201	-53.11548329944758	0.9999999999999999	205.79888215143404	C13H16O5	[M + H]+	KLXHCGFNNUQTEY	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3	bmse010223	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	2.0999999	146047;735846;6431041	HMDB:(38551);SuperNatural:(SN00036067 SN00159265);ZINC bio:(ZINC00153660 ZINC14818157);additional;PubMed;COCONUT:(CNP0232168);Natural Products:(UNPD118045 UNPD25660);PubChem:(146047 735846 6431041);CHEBI:(86898);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87613546	253.10716	672.5263748168945	7933_sirius_8430	8430
-5933	1	1	3	3	0.1979419248857368	-26.697954230120565	0.9999999999999999	111.29505213849991	C16H32O3	[M - H4O2 + H]+	UGAGPNKCDRTDHP	InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)	bmse000700	C(CCCCCCCC(=O)O)CCCCCCCO	5.21397972	10466;7058075	HMDB:(6294);SuperNatural:(SN00005683 SN00308056);ZINC bio:(ZINC03861297);additional;MeSH:(10466 7058075);Plantcyc:(16-HYDROXYPALMITATE);PubMed;NORMAN:(NS00015517);COCONUT:(CNP0076852 CNP0148323);KNApSAcK:(34997);Natural Products:(UNPD11873);PubChem:(10466 7058075);YMDB Mine;CHEBI:(55329 55328);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C18218);Training Set;Biocyc:(16-HYDROXYPALMITATE SMA-0000200)	51560507774	237.22166	665.30865234375	7707_sirius_8175	8175
-5934	1	1	1	1	0.19792544400123868	-192.03034151900306	0.9994974874371858	91.94121204319403	C19H17N3O2	[M + K]+	POKVFSBQUTYLPR	InChI=1S/C19H17N3O2/c1-24-14-7-8-15-16(11-14)21-18-17(15)20-12-22(19(18)23)10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3	7-methoxy-3-phenethyl-5H-pyrimido[5,4-b]indol-4-one	COC1=CC2=C(C=C1)C3=C(N2)C(=O)N(C=N3)CCC4=CC=CC=C4	3.29999995	907289	COCONUT:(CNP0374969);PubChem:(907289);ZINC bio:(ZINC00489203)	2105346	358.09481	669.3187499999999	7803_sirius_8279	8279
-5935	1	1	1	1	0.1979208010094321	-234.3961411431807	0.9999999999999999	95.2177338331905	C20H25NO6	[M + K]+	AKJIFZLYILOOGR	InChI=1S/C20H25NO6/c1-23-15-7-6-13(10-16(15)24-2)8-9-21-20(22)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)	N1-(3,4-dimethoxyphenethyl)-3,4,5-trimethoxybenzamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	3.0	1755804	COCONUT:(CNP0360863);PubChem:(1755804);SuperNatural:(SN00054404);ZINC bio:(ZINC02099828)	3153922	414.13133	643.225	7344_sirius_7790	7790
-5936	1	1	1	1	0.19789206800226372	-201.82730441792853	0.9999999999999999	74.36836869503789	C15H17NO2	[M + H]+	DLGWUDJVBCRQAR	InChI=1S/C15H17NO2/c1-2-18-14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)17/h3-10,16-17H,2,11H2,1H3	2-[(4-ethoxyanilino)methyl]phenol	CCOC1=CC=C(C=C1)NCC2=CC=CC=C2O	3.4000001	853654	PubChem:(853654);PubChem class - safety and toxic	67108866	244.13358	441.8745225906372	3782_sirius_3903	3903
-5937	1	1	1	1	0.19787663620045484	-94.77358235716761	0.9999999999999999	56.16601080874717	C16H15NO3	[M + H]+	XFPYCMXNXPPZRV	InChI=1S/C16H15NO3/c1-2-20-16(19)13-8-10-14(11-9-13)17-15(18)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,17,18)	Oprea1_281657	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2	3.23270607	12914	PubChem class - safety and toxic;PubChem:(12914);PubMed	67108930	270.1131	502.3346875	4573_sirius_4753	4753
-5938	1	1	1	3	0.19776149229582599	-370.6244897496169	0.9015075376884422	52.178627497733665	C35H43N3O8	[M + H]+	PNTZWKZIHXKCME	InChI=1S/C35H43N3O8/c1-19(2)32(35(41)36-18-21-9-14-28(42-4)29(15-21)43-5)38-26-13-11-23-24(17-27(26)40)25(37-20(3)39)12-10-22-16-30(44-6)33(45-7)34(46-8)31(22)23/h9,11,13-17,19,25,32H,10,12,18H2,1-8H3,(H,36,41)(H,37,39)(H,38,40)	null	CC(C)C(C(=O)NCC1=CC(=C(C=C1)OC)OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	4.29289532	75492243	PubChem:(75492243);COCONUT:(CNP0390112)	2097154	634.31365	609.766875	6613_sirius_6981	6981
-5939	1	1	1	1	0.197712351465755	-461.76690758353783	0.9999999999999999	86.02751118377729	C25H36N2O3	[M + H]+	YUHJEVYOPDLMON	InChI=1S/C25H36N2O3/c1-16(2)23-12-20(17(3)11-21(23)15-27-25(29)19-7-8-19)13-24(28)26-14-18-5-9-22(30-4)10-6-18/h5-6,9-11,16,19-21,23H,7-8,12-15H2,1-4H3,(H,26,28)(H,27,29)	null	CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C3CC3	3.5	38027844	COCONUT:(CNP0340607);PubChem:(38027844);SuperNatural:(SN00027742);ZINC bio:(ZINC30880687)	3153922	413.28078	798.7723828124999	9936_sirius_10641	10641
-5940	1	1	1	1	0.19771222327009288	-381.9255273801758	0.9919597989949749	70.66223191236429	C37H38N4O7	[M + H]+	UORLXWNDAKXYIT	InChI=1S/C37H38N4O7/c1-9-20-17(3)24-13-25-18(4)22(11-12-30(43)46-6)33(40-25)32-34-31(35(44)37(32,48-8)36(45)47-7)19(5)26(41-34)14-28-21(10-2)23(16-42)29(39-28)15-27(20)38-24/h9,13-16,18,22,40,42H,1,10-12H2,2-8H3	null	CCC1=C2C=C3C(=C4C(=N3)C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C(C4=O)(C(=O)OC)OC)C	2.0999999	135903499;135494439	COCONUT:(CNP0403597);Natural Products:(UNPD132711);PubChem:(135903499 135494439)	2129922	651.28197	993.04734375	12657_sirius_13649	13649
-5941	1	9	1	6	0.1976848821109569	-589.672284034721	0.11005025125628141	28.13446100985679	C32H36N2O11	[M + Na]+	PRCUPMACFAEQCJ	InChI=1S/C32H36N2O11/c1-16(2)19(11-17-9-10-33-13-17)14-34-30(41)32(42)28(38)26(37)27(29(39)40)45-31(32)44-21-7-8-22-24(12-21)43-15-23(25(22)36)18-3-5-20(35)6-4-18/h3-10,12-13,15-16,19,26-28,30-31,33-35,37-38,41-42H,11,14H2,1-2H3,(H,39,40)/p+1	null	CC(C)C(CC1=CNC=C1)CNC(C2(C(C(C(OC2OC3=CC4=C(C=C3)C(=[OH+])C(=CO4)C5=CC=C(C=C5)O)C(=O)O)O)O)O)O	0.0	""	COCONUT:(CNP0106237)	2097152	647.22186	440.1534375	3755_sirius_3875	3875
-5942	1	1	1	1	0.19767008274250622	-79.66327599616936	0.9999999999999999	175.79062530004902	C12H20O9	[M - H4O2 + H]+	DRHJKGSKCABSKP	InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2	null	C1=CC(C(C(C1O)O)O)OC2C(C(C(C(O2)CO)O)O)O	-3.70000005	10828590;102316972	COCONUT:(CNP0172578);Natural Products:(UNPD87545);PubChem:(10828590 102316972);SuperNatural:(SN00356447)	3178498	273.09717	195.85250000000002	803_sirius_823	823
-5943	1	1	1	1	0.1976690929861563	-307.59119652754924	0.9999999999999999	99.97692422896422	C27H27NO7	[M + H]+	SUSRJKSSWXDFKP	InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)	null	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO)O	3.5	71524305;71524306	COCONUT:(CNP0140401);Natural Products:(UNPD223250 UNPD225387 UNPD229604);PubChem:(71524305 71524306);PubMed	2129986	478.1868	565.37578125	5738_sirius_6022	6022
-5944	1	1	1	1	0.19759734464557954	-260.0649512430053	0.9999999999999999	140.31261371381814	C23H25NO3	[M + H]+	XJXAZXGARODQBO	InChI=1S/C23H25NO3/c1-25-22-15-18(24-20-11-7-6-10-19(20)22)9-5-3-2-4-8-17-12-13-21-23(14-17)27-16-26-21/h6-7,10-15H,2-5,8-9,16H2,1H3	null	COC1=CC(=NC2=CC=CC=C21)CCCCCCC3=CC4=C(C=C3)OCO4	6.19999981	9998809	COCONUT:(CNP0173510);Natural Products:(UNPD125046);PubChem:(9998809);SuperNatural:(SN00254778)	3178498	364.19131	760.8937500000001	9508_sirius_10169	10169
-5945	1	1	1	1	0.19758774532714807	-97.02010248726774	0.9999999999999999	111.86878701406117	C18H16O4	[M + H]+	AMABNLPAOLRCOD	InChI=1S/C18H16O4/c19-16-8-3-14(4-9-16)2-1-13-22-18(21)12-7-15-5-10-17(20)11-6-15/h1-12,19-20H,13H2	[(E)-1,1-dideuterio-3-(4-hydroxyphenyl)prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate	C1=CC(=CC=C1C=CCOC(=O)C=CC2=CC=C(C=C2)O)O	3.47868991	12362486;11572982;11580253;73015882	COCONUT:(CNP0178177);Natural Products:(UNPD122172 UNPD207583 UNPD215718);PubChem:(12362486 11572982 11580253 73015882);SuperNatural:(SN00237698);PubChem class - bio and metabolites;Plantcyc:(CPD-17610);Biocyc:(CPD-17610)	20088834	297.11267	703.2124220345449	8518_sirius_9083	9083
-5946	1	1	1	1	0.19757107162250573	-28.593907948596236	0.9804020100502515	35.65056289657234	C17H14O6	[M + H]+	WNIPXMMUMPJVNI	InChI=1S/C17H14O6/c1-21-11-8-10-12(14(19)17(11)22-2)13(18)15(20)16(23-10)9-6-4-3-5-7-9/h3-8,19-20H,1-2H3	3,5-Dihydroxy-6,7-dimethoxyflavone	COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O)OC	3.20000005	13291608	COCONUT:(CNP0257927);KNApSAcK:(4548);Natural Products:(UNPD133672);PubChem:(13291608);SuperNatural:(SN00374350)	3178514	315.08707	525.4037500000001	4962_sirius_5172	5172
-5947	1	1	1	1	0.1975590756734567	-219.81564353781678	0.9999999999999999	40.19819931420467	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11844	342.51250000000005	2660_sirius_2739	2739
-5948	1	2	1	3	0.19746627657452098	-379.5337191909883	0.5442211055276382	54.42359970596364	C19H27N5O5	[M + H]+	OEBPANQZQGQPHF	InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3	nifekalant	CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO	1.10000002	4486;25273216	COCONUT:(CNP0213743);PubChem:(4486 25273216);CHEBI:(94575);ZINC bio:(ZINC00538083);additional;MeSH:(4486);Training Set;PubMed	2646118	406.20821	76.055	482_sirius_492	492
-5949	1	1	1	1	0.19743042324617363	-62.20883842344965	0.9999999999999999	164.52799737380877	C15H24O2	[M - H2O + H]+	CDVMOSRXPDTXBF	InChI=1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3	(4S,4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one	CC1=CC(=O)C2C(CCCC2(C1CO)C)(C)C	2.79999995	14489274;11241847;38352447	COCONUT:(CNP0348742);PubChem:(14489274 11241847 38352447);SuperNatural:(SN00029019 SN00029018);ZINC bio:(ZINC31159935 ZINC31159938);additional;Training Set	3694594	219.17486	649.0787092338442	7482_sirius_7934	7934
-5950	1	1	1	1	0.19726979856747534	-144.1533823669218	0.9999999999999999	34.19481247726184	C16H20N2O	[M + H]+	TVFAVFDTZUNPDK	InChI=1S/C16H20N2O/c1-13-11-14-7-3-4-8-15(14)18(13)12-16(19)17-9-5-2-6-10-17/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3	1-((2-Methyl-1H-indol-1-yl)acetyl)piperidine	CC1=CC2=CC=CC=C2N1CC(=O)N3CCCCC3	2.9000001	3074831	PubChem:(3074831);PubChem class - safety and toxic	67108866	257.1651	361.4625	2908_sirius_2993	2993
-5951	1	1	1	1	0.19722417297954237	-90.44891570290962	0.9999999999999999	98.20399652111266	C18H18O3	[M + H]+	WGRIEPVIFFQACJ	InChI=1S/C18H18O3/c1-13(14-4-8-16(20-2)9-5-14)12-18(19)15-6-10-17(21-3)11-7-15/h4-12H,1-3H3	Ambcb5154035	CC(=CC(=O)C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC	4.30000019	624792;5337676;5378170	COCONUT:(CNP0024582);PubChem:(624792 5337676 5378170);SuperNatural:(SN00131196);PubMed;ZINC bio:(ZINC04701569)	3153986	283.13343	647.4675	7424_sirius_7873	7873
-5952	1	1	1	3	0.1972125960218608	-372.35116389216097	0.9999999999999999	103.49859352562557	C15H16O13	[M - H2O + H]+	PFMNULDEBXSNMY	InChI=1S/C15H16O13/c16-4-1-3(2-5(17)13(23)24)6(18)8(20)11(4)27-15-10(22)7(19)9(21)12(28-15)14(25)26/h1,7,9-10,12,15-16,18-22H,2H2,(H,23,24)(H,25,26)	null	C1=C(C(=C(C(=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)CC(=O)C(=O)O	-1.70000005	131831873	HMDB:(125348);PubChem:(131831873);PubChem class - bio and metabolites	16777226	387.05628	207.09078125000002	900_sirius_925	925
-5953	1	1	1	2	0.1971739333482204	-214.25389805822107	0.6256281407035177	31.035415799737255	C20H31NO4	[M + K]+	ZBBNFJIVAHGZKA	InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3	4-Nitrophenyl myristate	CCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	7.69999981	84555	NORMAN:(NS00024773);PubChem class - safety and toxic;PubChem:(84555);PubMed;ZINC bio:(ZINC76945639)	67379266	388.18851	627.21375	6998_sirius_7403	7403
-5954	1	1	1	1	0.19717251663135643	-185.42907173275728	0.9999999999999999	164.25809401714835	C16H23NO3	[M + H]+	AXNKGLDCLYLVLQ	InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3	Detrovel	CCN(CC)C(=O)COC1=C(C=C(C=C1)CC=C)OC	3.20000005	67538	MeSH:(67538);PubChem class - safety and toxic;PubChem:(67538);PubMed;CHEBI:(135148)	67108966	278.1755	587.565625	6164_sirius_6498	6498
-5955	1	1	1	1	0.19715405596572	-95.5308654589051	0.9999999999999999	118.81281968489189	C14H14O3	[M + H]+	RVGBVHRFUDKYMG	InChI=1S/C14H14O3/c1-9-5-4-6-11-12(9)7-10(16-2)8-13(11)14(15)17-3/h4-8H,1-3H3	ACMC-20mdea	CC1=C2C=C(C=C(C2=CC=C1)C(=O)OC)OC	3.4000001	13818742	COCONUT:(CNP0138946);Natural Products:(UNPD45607);PubChem:(13818742);SuperNatural:(SN00394230)	3178498	231.10183	604.885	6496_sirius_6852	6852
-5956	1	1	1	4	0.1970961696181829	-475.2874790600199	0.12361809045226131	65.44060983180361	C38H42N2O12	[M + H]+	CSTONOUGGVBVQC	InChI=1S/C38H42N2O12/c41-13-15-47-17-19-49-21-23-51-27-5-1-25(2-6-27)39-29-9-11-31(43)35-33(29)37(45)36-32(44)12-10-30(34(36)38(35)46)40-26-3-7-28(8-4-26)52-24-22-50-20-18-48-16-14-42/h1-12,39-44H,13-24H2	1,5-dihydroxy-4,8-bis(|A-(2-(2-hydroxyethoxy)ethoxy)-p-phenetidino)anthraquinone	C1=CC(=CC=C1NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC5=CC=C(C=C5)OCCOCCOCCO)OCCOCCOCCO	4.30000019	81849	PubChem:(81849);NORMAN:(NS00037554)	262146	719.28272	635.28234375	7191_sirius_7616	7616
-5957	1	1	1	1	0.19707901438305	-105.9309742189038	0.9999999999999999	87.61743507606569	C23H43NO2	[M + H]+	YTGCTUPAVSDGRB	InChI=1S/C23H43NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h2-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCCCC(=O)N1CCCCC1	6.98245907	""	COCONUT:(CNP0213997);Natural Products:(UNPD173892);SuperNatural:(SN00353157)	3178496	366.33722	988.9396563720703	12628_sirius_13607	13607
-5958	1	1	1	1	0.1969896812403709	-370.7821242776056	0.0	47.91241250780915	C27H29NO6	[M + Na]+	RTMVTUCYTPWNOV	InChI=1S/C27H29NO6/c1-16(2)15-33-20-6-7-21-17(3)22(27(30)34-23(21)12-20)13-26(29)28-9-8-18-10-24(31-4)25(32-5)11-19(18)14-28/h6-7,10-12H,1,8-9,13-15H2,2-5H3	3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC	3.9000001	16409471	COCONUT:(CNP0393836);PubChem:(16409471);SuperNatural:(SN00079160);ZINC bio:(ZINC08765391)	3153922	486.18932	741.8800781250001	9243_sirius_9878	9878
-5959	1	1	1	1	0.1969485527506956	-375.79935442297676	0.9999999999999999	75.35115632120734	C26H37NO4	[M + H]+	IGJZWRNLGLPQPE	InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine	CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.5	3147831;7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766	COCONUT:(CNP0063205 CNP0186264);PubChem:(3147831 7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766);SuperNatural:(SN00068319 SN00068317 SN00068316 SN00068318);ZINC bio:(ZINC04027902 ZINC04027903 ZINC04027904 ZINC04027905)	3153922	428.28009	683.21	8170_sirius_8702	8702
-5960	1	1	1	1	0.19686252797238676	-3.276810166360053	0.9999999999999999	138.33119986588787	C26H28O14	[M + H]+	OVMFOVNOXASTPA	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 1	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-2.20000005	3084995;5322047;13644659;13644660;13644661;13644663;44184147;44257662;44257665;44257667;44257699;44257701;44257716;54171690;93473196;93473197;93473198;93473199;124870458;124870459;124462726;133568281;137333859;138107379	HMDB:(30803);SuperNatural:(SN00319355 SN00038817 SN00162205 SN00177897 SN00272432 SN00318394 SN00038814 SN00156839 SN00315475 SN00289373 SN00305108 SN00038816 SN00038815 SN00378278 SN00163587);ZINC bio:(ZINC38143757 ZINC38143758 ZINC38143759 ZINC38143760);additional;MeSH:(3084995 13644660 44257699);PubMed;COCONUT:(CNP0354243 CNP0416432);KNApSAcK:(6176);Natural Products:(UNPD99067 UNPD153562 UNPD77536 UNPD6269 UNPD44714 UNPD88518 UNPD47236);PubChem:(3084995 5322047 13644659 13644660 13644661 13644663 44184147 44257662 44257665 44257667 44257699 44257701 44257716 54171690 93473196 93473197 93473198 93473199 124870458 124870459 124462726 133568281 137333859 138107379);CHEBI:(142913 75589);PubChem class - bio and metabolites;Training Set	20504702	565.15592	257.8400705993175	1427_sirius_1464	1464
-5961	1	1	2	2	0.19684436561098556	-106.73718093776044	0.9984924623115577	115.79006934423919	C22H26O8	[M + H]+	KOWMJRJXZMEZLD	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	bmse010057	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	2.20000005	100067;332426;443023;10669690;12309694;12309695;9909921;11604108;11796268;59871518;89843520;101663451;101757722;124300896;126970062;138724323;137705951	HMDB:(38928);SuperNatural:(SN00370481 SN00388209 SN00389791 SN00007005 SN00333532 SN00360844 SN00013587 SN00143308 SN00358686);ZINC bio:(ZINC04098933 ZINC05665087);additional;MeSH:(100067 332426 443023);PubMed;COCONUT:(CNP0249408);KNApSAcK:(627);Natural Products:(UNPD112709 UNPD123867 UNPD88499 UNPD36480 UNPD183104 UNPD119036 UNPD188051 UNPD167251 UNPD173632);PubChem:(100067 332426 443023 10669690 12309694 12309695 9909921 11604108 11796268 59871518 89843520 101663451 101757722 124300896 126970062 138724323 137705951);CHEBI:(47 49212 49211);PubChem class - bio and metabolites;KEGG:(C10889);Training Set;Biocyc:(CPD-20972 CPD-20971)	20507006	419.17116	346.86375	2707_sirius_2787	2787
-5962	1	2	1	9	0.19684196522728734	-305.46953831223163	0.16783919597989955	42.71665023652069	C21H32O16	[M + Na]+	FHLMLGHLRLFHDS	InChI=1S/C21H32O16/c22-3-6-8(25)10(27)12(29)17(33-6)35-19-14-20(1-2-32-19,15(31)16-21(14,5-24)36-16)37-18-13(30)11(28)9(26)7(4-23)34-18/h1-2,6-19,22-31H,3-5H2	null	C1=COC(C2C1(C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	-5.9000001	101929007	PubChem:(101929007);KNApSAcK:(10479)	18	563.1571	347.0475	2711_sirius_2791	2791
-5963	1	1	1	1	0.19683630091550308	-355.7955931978223	0.9994974874371858	62.799177306030906	C34H46O4	[M + H3N + H]+	CWUJEAGCIAAOMQ	InChI=1S/C34H46O4/c1-21-12-17-34(36-20-21)22(2)30-29(38-34)19-28-26-11-10-24-18-25(37-31(35)23-8-6-5-7-9-23)13-15-32(24,3)27(26)14-16-33(28,30)4/h5-10,21-22,25-30H,11-20H2,1-4H3	Diosgenin benzoate	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C7=CC=CC=C7)C)C)C)OC1	7.9000001	624714;11591683;11598814;10239396;11990272;18397792;16396510;22295710;22295711;58743070;69645911;71313554;99568646;99568647;99568648;99568649;102354959;124898360;124898362;124898406;124898407;124935407;124935408;124935409;124935410;131700360;131706487;133687620	COCONUT:(CNP0380034);PubChem:(624714 11591683 11598814 10239396 11990272 18397792 16396510 22295710 22295711 58743070 69645911 71313554 99568646 99568647 99568648 99568649 102354959 124898360 124898362 124898406 124898407 124935407 124935408 124935409 124935410 131700360 131706487 133687620);SuperNatural:(SN00106859 SN00106858 SN00106857 SN00106856);ZINC bio:(ZINC70669915 ZINC70669916 ZINC70669917 ZINC70669918)	3153922	536.3739	1033.5525	13057_sirius_14086	14086
-5964	1	1	1	1	0.1968269034344468	-123.16808519269978	0.9999999999999999	54.897838648995574	C21H22O6	[M + Na]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	393.13159	722.2440625	8947_sirius_9554	9554
-5965	1	1	1	1	0.1967880654257967	-168.7867019504009	0.9999999999999999	228.25347730205036	C23H27NO2	[M + H]+	ZMSFODUWJLWJOE	InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3	null	CC1=CC2=C(C3=C1OC(C=C3)(C)CCCC(C)(C)O)NC4=CC=CC=C42	5.30000019	131750980	COCONUT:(CNP0320509);HMDB:(30226);Natural Products:(UNPD81504);PubChem:(131750980);PubChem class - bio and metabolites	18907146	350.21222	571.8973913574218	5835_sirius_6129	6129
-5966	1	1	1	1	0.19670989556515472	-305.79910498799813	0.9999999999999999	82.59122172239401	C28H41NO3	[M + H]+	QVLMCRFQGHWOPM	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	Arvanil	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	7.19999981	3080371;6510252;6449767;10884941;92969696;125183377;125183378	COCONUT:(CNP0250295);PubChem:(3080371 6510252 6449767 10884941 92969696 125183377 125183378);CHEBI:(92595);additional;MeSH:(6449767);PubChem class - safety and toxic;Training Set;PubMed	69746790	440.31647	994.17	12668_sirius_13660	13660
-5967	1	1	1	1	0.19665927160277866	-388.1536852053227	0.9999999999999999	22.539343185969848	C31H34N2O9	[M + H]+	LWIJZLACHORBTR	InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3	(2-methylphenyl) 2-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-benzodioxol-4-yl]-3,4,5-trimethoxybenzoate	CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC	3.5999999	3074362	PubChem:(3074362);PubChem class - safety and toxic	67108866	579.23465	608.8	6587_sirius_6955	6955
-5968	1	1	1	1	0.1965966154944176	-142.53376135291697	0.9999999999999999	54.79749300370016	C25H32O8	[M + Na]+	DRDZHMFYPWLHJH	InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3	(3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane	CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)OC)OC(=O)C	4.4000001	643557;5319377;14889278	COCONUT:(CNP0402510);Natural Products:(UNPD148633 UNPD9179);PubChem:(643557 5319377 14889278);SuperNatural:(SN00158292 SN00158291);PubMed	3178562	483.19941	916.63	11499_sirius_12332	12332
-5969	1	1	1	1	0.19651717359973736	-309.967496398126	0.9999999999999999	48.05504490519583	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16613	260.61125000000004	1447_sirius_1485	1485
-5970	1	1	1	2	0.19651536242680287	-194.18278479234166	0.9613065326633167	18.456963115516814	C19H21NO5	[M + Na]+	VBKUVUJWFDXTMS	InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)	Z-L-threonine benzyl ester	CC(C(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O	2.5999999	5033207;7018808;7035032;7035033;7035034;15608447	COCONUT:(CNP0144805);Training Set;PubChem:(5033207 7018808 7035032 7035033 7035034 15608447);PubMed	2113602	366.13135	488.45968750000003	4385_sirius_4550	4550
-5971	1	1	1	1	0.19650971891430666	-36.75303246453692	0.9999999999999999	64.95151359280169	C28H32O16	[M + H]+	AQQFWSYLUDMDBP	InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3	Isoscoparin 2''''-O-glucoside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.39999998	44258163;72193659;74977689	COCONUT:(CNP0213778);HMDB:(37422);KNApSAcK:(6272);Natural Products:(UNPD123089 UNPD159098);PubChem:(44258163 72193659 74977689);SuperNatural:(SN00335647 SN00322574);CHEBI:(75518);PubChem class - bio and metabolites;Training Set	19972154	625.17775	269.67312499999997	1587_sirius_1628	1628
-5972	1	1	1	1	0.19649832922424137	-340.9154468638235	0.9999999999999999	52.790426963538735	C33H36N2O7	[M + Na]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	595.24188	612.6315625	6670_sirius_7042	7042
-5973	1	1	3	3	0.19647650693803792	-124.61032459195489	0.9999999999999999	42.50982656194864	C13H15NO3	[M - H2O + H]+	UBQCWSGRNIOFFC	InChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)	Oprea1_047479	C1CC(N(C1)C(=O)CC2=CC=CC=C2)C(=O)O	1.6556834	698601;698603;2831887;4739834;6923035;11859259	PubChem class - safety and toxic;PubChem:(698601 698603 2831887 4739834 6923035 11859259);PubMed	67108930	216.10253	374.945	3044_sirius_3132	3132
-5974	1	1	1	1	0.19643570140945213	-131.88904480825877	0.9999999999999999	34.96094965776164	C11H14O5	[M + H]+	WCSOSFHNBSGWPA	InChI=1S/C11H14O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,7,12-13H,1,5H2,2-3H3	null	CC(C(=C)C1=C(C(=CC(=O)O1)OC)CO)O	-0.300000012	51136320;52316412	COCONUT:(CNP0357642);PubChem:(51136320 52316412);SuperNatural:(SN00039219 SN00039220);ZINC bio:(ZINC49181811 ZINC49181814)	3153922	227.09191	75.78	500_sirius_511	511
-5975	1	1	1	1	0.19638771992211446	-253.9792276644069	0.0	35.194780254019676	C33H38O14	[M + H]+	JXGBDSMNIHGZII	InChI=1S/C33H38O14/c1-18(34)41-24-16-40-33(29(44-21(4)37)27(24)42-19(2)35)47-30-28(43-20(3)36)26-25(17-39-31(46-26)23-13-9-6-10-14-23)45-32(30)38-15-22-11-7-5-8-12-22/h5-14,24-33H,15-17H2,1-4H3	null	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2C(C3C(COC(O3)C4=CC=CC=C4)OC2OCC5=CC=CC=C5)OC(=O)C	1.95329607	""	COCONUT:(CNP0237058);Natural Products:(UNPD173034);SuperNatural:(SN00259206)	3178496	659.23501	426.87117187499996	3582_sirius_3698	3698
-5976	1	1	1	1	0.19636208547640827	-190.91267871003646	0.9999999999999999	135.73561357828896	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31072	984.3975	12543_sirius_13509	13509
-5977	1	1	2	2	0.19632690368964748	-108.5115453525573	0.9999999999999999	99.40370754355496	C21H24O6	[M + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	373.16519	696.3275000000001	8383_sirius_8938	8938
-5978	1	1	1	1	0.19628313242626771	-529.611760249305	0.9999999999999999	33.38167255341371	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26953	927.865	11679_sirius_12531	12531
-5979	1	1	1	1	0.19609522519450476	-34.07818937165659	0.9999999999999999	69.2929848260936	C20H23NO4	[M + H]+	QELDJEKNFOQJOY	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	Luteanin	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC	3.41395164	10143;48704;688162;6921635;6921636	HMDB:(30184);SuperNatural:(SN00000450 SN00342726);ZINC bio:(ZINC00056792 ZINC00056794);additional;MeSH:(10143 48704);PubMed;COCONUT:(CNP0211797 CNP0336753);KNApSAcK:(1872);Natural Products:(UNPD72560 UNPD124316);PubChem:(10143 48704 688162 6921635 6921636);CHEBI:(6000);PubChem class - bio and metabolites;KEGG:(C09549);PubChem class - safety and toxic;Training Set	87613822	342.17074	264.1991486990144	1518_sirius_1557	1557
-5980	1	1	1	1	0.1960575180972836	-122.55567388733223	0.9999999999999999	63.34592202144634	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13362	461.27524871826176	4020_sirius_4158	4158
-5981	1	1	1	1	0.1959482728625854	-315.8402050683066	0.9994974874371858	32.47297063513045	C26H35NO5	[M + Na]+	UDWABZFKMLKBOO	InChI=1S/C26H35NO5/c1-18(2)21(15-20-7-12-24(30)26(17-20)32-14-13-27-3)8-10-22(28)9-5-19-6-11-23(29)25(16-19)31-4/h6-8,10-12,16-18,21,27,29-30H,5,9,13-15H2,1-4H3/p+1	null	CC(C)C(CC1=CC(=C(C=C1)O)OCC[NH2+]C)C=CC(=O)CCC2=CC(=C(C=C2)O)OC	0.0	""	COCONUT:(CNP0059067 CNP0092952);SuperNatural:(SN00175378)	3145728	464.24108	810.0057080078125	10061_sirius_10777	10777
-5982	1	1	1	1	0.19594738980666226	-642.9236513996267	0.9989949748743717	63.388505029286826	C29H44N2O9	[M + H]+	XLCTXLUINOBOKU	InChI=1S/C29H44N2O9/c1-28-10-8-24(40-27(36)30-17-12-21(37-3)26(39-5)22(13-17)38-4)29(2,16-32)23(28)7-6-20(34)19(28)14-25(35)31-11-9-18(33)15-31/h12-13,18-20,23-24,32-34H,6-11,14-16H2,1-5H3,(H,30,36)	[6-hydroxy-1-(hydroxymethyl)-5-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate	CC12CCC(C(C1CCC(C2CC(=O)N3CCC(C3)O)O)(C)CO)OC(=O)NC4=CC(=C(C(=C4)OC)OC)OC	1.89999998	3869712;11884895;11884896;44716946	PubChem:(3869712 11884895 11884896 44716946);COCONUT:(CNP0011949)	2097154	565.31316	277.39234375	1689_sirius_1731	1731
-5983	1	1	1	1	0.1959420296630908	-733.3614718681805	0.9964824120603014	39.417530708711716	C20H33N3O7S	[M + H]+	HZPICOZCUQUQEW	InChI=1S/C20H33N3O7S/c1-13(24)22-4-2-14(3-5-22)21-12-17-19(26)20-16(30-17)10-15(29-20)11-18(25)23-6-8-31(27,28)9-7-23/h14-17,19-21,26H,2-12H2,1H3	null	CC(=O)N1CCC(CC1)NCC2C(C3C(O2)CC(O3)CC(=O)N4CCS(=O)(=O)CC4)O	-2.29999995	129602213	PubChem:(129602213);COCONUT:(CNP0039355)	2097154	460.21194	312.27374999999995	2235_sirius_2293	2293
-5984	1	9	1	10	0.19593848796571692	-222.88110704796281	0.017085427135678392	134.93447118286807	C20H30O15	[M + H3N + H]+	QTNLUBYCQZKKJF	InChI=1S/C20H30O15/c21-3-5-8(23)10(25)11(26)18(31-5)34-14-9(24)6(4-22)32-19(12(14)27)35-17-7-13-15(33-13)16(28)20(7,29)1-2-30-17/h1-2,5-19,21-29H,3-4H2	(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[[(1aS,1bR,2S,5aS,6R,6aR)-5a,6-dihydroxy-1b,2,6,6a-tetrahydro-1aH-oxireno[1,2]cyclopenta[3,5-b]pyran-2-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	C1=COC(C2C1(C(C3C2O3)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O	-5.0	6325264;23304407	COCONUT:(CNP0240704);Natural Products:(UNPD105540);PubChem:(6325264 23304407);SuperNatural:(SN00337237);MeSH:(6325264);PubMed	3178566	528.1903	325.21500000000003	2417_sirius_2487	2487
-5985	1	1	1	1	0.1959127020656238	-121.39436100344183	0.9994974874371858	10.309535158347842	C18H13NO4	[M + Na]+	QBHRSPJCSJXYCI	InChI=1S/C18H13NO4/c1-21-13-4-2-11(3-5-13)18(20)17-14-9-16-15(22-10-23-16)8-12(14)6-7-19-17/h2-9H,10H2,1H3	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(4-methoxyphenyl)methanone	COC1=CC=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4	3.5999999	11438218	COCONUT:(CNP0322517);Natural Products:(UNPD84178);PubChem:(11438218);SuperNatural:(SN00143366)	3178498	330.07413	541.505	5300_sirius_5536	5536
-5986	1	1	1	1	0.19589097697435587	-39.8724669782953	0.9999999999999999	119.23874413177482	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17981	767.248284980866	9570_sirius_10236	10236
-5987	1	1	1	1	0.19583965532434847	-315.06798376242875	0.9999999999999999	66.4281303964436	C28H31NO11	[M + H]+	PFKBRVGFSAKUIO	InChI=1S/C28H31NO11/c1-11-23(32)14(29-2)7-18(39-11)40-16-9-28(37,17(31)10-30)8-13-20(16)27(36)22-21(25(13)34)24(33)12-5-4-6-15(38-3)19(12)26(22)35/h4-6,11,14,16,18,23,29-30,32,34,36-37H,7-10H2,1-3H3	6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione	CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC)O	0.983603835	5287922;21335650;54186392;60004748;59055674;57890935;57893063;59469345;59979122;70845084;70850675;121299039;121461105;134943948	PubChem:(5287922 21335650 54186392 60004748 59055674 57890935 57893063 59469345 59979122 70845084 70850675 121299039 121461105 134943948);KEGG Mine;PubChem class - bio and metabolites	8606711810	558.19787	627.4996142578125	7011_sirius_7416	7416
-5988	1	1	1	3	0.19583597849311044	-269.6084235232468	0.8547738693467337	55.60452175721893	C27H39NO8	[M + H]+	DKAJJLPTJBSTIK	InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)	4-[(E,2R,5S)-2-hydroxy-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione	CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O	1.70000005	11540678;10118106;101765558	COCONUT:(CNP0169871);Natural Products:(UNPD101021 UNPD12258);PubChem:(11540678 10118106 101765558);SuperNatural:(SN00341412 SN00306071);KEGG Mine	8593113090	506.27623	741.1424999999999	9234_sirius_9869	9869
-5989	1	1	1	1	0.19577821712179105	-451.04655231138133	0.9944723618090452	59.774756454915526	C31H44N2O4	[M + H]+	IQEDQEFKHVXVLW	InChI=1S/C31H44N2O4/c1-4-5-6-7-9-12-25-26(31(35)33-17-10-8-11-18-33)15-14-24(29(25)30(34)32-20-22(2)3)23-13-16-27-28(19-23)37-21-36-27/h9,12-16,19,22,24-26,29H,4-8,10-11,17-18,20-21H2,1-3H3,(H,32,34)	(1S,2S,5R,6S)-2-(1,3-benzodioxol-5-yl)-6-[(E)-hept-1-enyl]-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide	CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4	6.5	11272161	COCONUT:(CNP0298675);Natural Products:(UNPD54488);PubChem:(11272161);SuperNatural:(SN00389839)	3178498	509.33783	640.01875	7282_sirius_7720	7720
-5990	1	1	1	1	0.19565878142784845	-268.87140295866686	0.8884422110552764	39.54850932272346	C35H42O9	[M + H]+	IUXDXOFLHJPUBQ	InChI=1S/C35H42O9/c1-21(43-29(38)22-10-6-4-7-11-22)33(40)16-17-34(41)32(33,3)28(44-30(39)23-12-8-5-9-13-23)20-26-31(2)15-14-25(36)18-24(31)19-27(37)35(26,34)42/h4-13,19,21,25-28,36-37,40-42H,14-18,20H2,1-3H3	[(3S,8R,10R,12R,13R,14R,17S)-17-(1-benzoyloxyethyl)-3,7,8,14,17-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate	CC(C1(CCC2(C1(C(CC3C2(C(C=C4C3(CCC(C4)O)C)O)O)OC(=O)C5=CC=CC=C5)C)O)O)OC(=O)C6=CC=CC=C6	3.0	5316642;102147649	COCONUT:(CNP0215332);Natural Products:(UNPD45355 UNPD68815 UNPD147405);PubChem:(5316642 102147649);SuperNatural:(SN00255519 SN00248673)	3178498	607.29167	968.52265625	12310_sirius_13232	13232
-5991	1	1	1	1	0.19563076957860256	-246.14130364395018	0.9999999999999999	53.166736172744365	C15H17NO5	[M - H2O + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	274.10793	346.16728515625005	2696_sirius_2776	2776
-5992	1	1	1	1	0.19557850974137486	-381.4555709010872	0.9999999999999999	32.80252971610679	C31H36N2O10	[M + H]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	597.24536	527.087421875	4989_sirius_5199	5199
-5993	1	1	1	1	0.1955104266004239	-221.09147389188925	0.9999999999999999	47.36007082563175	C16H19NO4	[M + K]+	JJAUBODXTTWHQD	InChI=1S/C16H19NO4/c1-19-13-9-12(10-14-16(13)21-11-20-14)5-6-15(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(Z)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC(=CC2=C1OCO2)C=CC(=O)N3CCCCC3	2.4000001	11426270;72957035;71461441	COCONUT:(CNP0177996);Natural Products:(UNPD114700);PubChem:(11426270 72957035 71461441);SuperNatural:(SN00249142);PubMed	3178562	328.0949	568.2028368377685	5759_sirius_6044	6044
-5994	1	1	1	1	0.19546689620368224	-600.0094294685721	0.9999999999999999	34.5362228620615	C29H55NO2	[M + H]+	CSBFMGIPKLOZLJ	InChI=1S/C29H56NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(31)32-26-27-21-20-25-30(2)24-19-18-22-28(27)30/h27-28H,3-26H2,1-2H3/q+1	null	CCCCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C1CCCC2)C	10.1999998	42648566;124839321;124839322	COCONUT:(CNP0369044);PubChem:(42648566 124839321 124839322);SuperNatural:(SN00107141);ZINC bio:(ZINC70670204)	3153922	450.43119	1001.113828125	12753_sirius_13752	13752
-5995	1	1	1	2	0.19539906237909915	-284.6947462145067	0.9733668341708545	38.5740375611424	C34H40O9	[M + Na]+	DGQIZQRUSHXSKY	InChI=1S/C34H40O9/c1-7-18(2)30(38)43-29-19(3)15-33-20(4)13-25-26(32(25,6)17-42-31(39)22-11-9-8-10-12-22)24(28(33)37)14-23(16-41-21(5)35)27(36)34(29,33)40/h7-12,14-15,20,24-27,29,36,40H,13,16-17H2,1-6H3	null	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)COC(=O)C5=CC=CC=C5)CC3C)COC(=O)C)O)O)C	3.0	11758171;46853934;101391741;101932824	COCONUT:(CNP0162003);Natural Products:(UNPD9875 UNPD170673);PubChem:(11758171 46853934 101391741 101932824);SuperNatural:(SN00290804 SN00370419)	3178498	615.25822	951.5550881526297	12037_sirius_12929	12929
-5996	1	1	1	1	0.19538526345256024	-136.33281015357068	0.9999999999999999	75.8519325072378	C22H32O11	[M + H3N + H]+	NLDTZNVTWNWRRU	InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4-8,10,14-28H,9H2,1-3H3	null	CC=CC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O)OC	-0.899999976	15747345;101625113	COCONUT:(CNP0328527);Natural Products:(UNPD226289);PubChem:(15747345 101625113)	2129922	490.22902	298.7375	2027_sirius_2082	2082
-5997	1	1	1	1	0.19537478025639549	-494.22429784260976	0.9999999999999999	51.45857233736058	C27H35NO14	[M + H]+	CVFZSRPOBLFHKU	InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3	null	CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)[O-])O)C=C	-1.35952461	""	COCONUT:(CNP0130788);SuperNatural:(SN00165505)	3145728	598.21445	241.6771875	1234_sirius_1266	1266
-5998	1	1	1	1	0.19527185421497267	-210.11953791693193	0.9999999999999999	46.39922388745072	C20H21NO4	[M + H]+	XQYZDYMELSJDRZ	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3	Ceraspan	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	3.9000001	4680;491085;45040180;50896849;71434290;101875612;132961606;134067915	HMDB:(15245);SuperNatural:(SN00000420);ZINC bio:(ZINC00056555);additional;HSDB:(58-74-2);MeSH:(4680);Plantcyc:(CPD-15742 X-DMAN-HEX-1:5_6:D);PubMed;NORMAN:(NS00007287);COCONUT:(CNP0102713);KNApSAcK:(1899);Natural Products:(UNPD23927);PubChem:(4680 491085 45040180 50896849 71434290 101875612 132961606 134067915);CHEBI:(28241);PubChem class - bio and metabolites;KEGG:(C06533);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-15742)	121564030	340.15445	553.0625	5544_sirius_5812	5812
-5999	1	1	1	1	0.1952548262844529	-81.68560486159797	0.9999999999999999	154.79354140652757	C22H35NO	[M + H]+	DSXKRJBQUCPJOW	InChI=1S/C22H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H,23,24)	null	CCCC=CCCC=CC=CCCC=CC=CC(=O)NCC(C)C	6.33066273	""	COCONUT:(CNP0173757);Natural Products:(UNPD210908 UNPD124854);SuperNatural:(SN00245715)	3178496	330.2794	947.343832232106	11959_sirius_12841	12841
-6000	1	1	1	1	0.19515121933372445	-246.93227112854478	5.025125628140704E-4	21.798743491930487	C18H21N5O2	[M + Na]+	XWPFSPSKRXTNEL	InChI=1S/C18H21N5O2/c1-11-16(12(2)23(3)22-11)21-18(25)17(24)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10,20H,8-9H2,1-3H3,(H,19,24)(H,21,25)	null	CC1=C(C(=NN1C)C)NC(=O)C(=O)NCCC2=CNC3=CC=CC=C32	2.0	49652416	COCONUT:(CNP0364901);PubChem:(49652416);ZINC bio:(ZINC40310308)	2105346	362.16047	533.50453125	5141_sirius_5365	5365
-6001	1	1	2	2	0.19513266568806134	-162.27387691412756	0.9999999999999999	155.2164038168036	C21H26O6	[M + H]+	KBIHHHDCLJQNHG	InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3	4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870578;13870579;13870580;13870581;13870582;53359707	COCONUT:(CNP0240263);HMDB:(33534);KNApSAcK:(24168);Natural Products:(UNPD3552 UNPD131557 UNPD93477 UNPD164893 UNPD23384 UNPD16802 UNPD112532 UNPD167813);PubChem:(13870578 13870579 13870580 13870581 13870582 53359707);SuperNatural:(SN00320771 SN00360791 SN00160743 SN00264363 SN00275839 SN00367256 SN00253839);CHEBI:(68166);PubChem class - bio and metabolites;MeSH:(13870578 13870579);PubMed	19955838	375.18057	647.582578125	7430_sirius_7879	7879
-6002	1	1	1	1	0.195072157693643	-343.8891502162529	0.9999999999999999	160.9017033603728	C10H11NO6	[M + H]+	VDTYHTVHFIIEIL	InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)	2,3-dihydroxybenzoylserine	C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O	0.0	656417;151483;17753941;25244785	COCONUT:(CNP0292831);Natural Products:(UNPD172199);PubChem:(656417 151483 17753941 25244785);SuperNatural:(SN00362402);CHEBI:(58154 143101 17455);PubChem class - bio and metabolites;MeSH:(151483);KEGG:(C04204);PubMed;Biocyc:(N-23-DIHYDROXYBENZOYL-L-SERINE)	19958118	242.06648	76.3075	512_sirius_523	523
-6003	1	3	1	1	0.1950526170477451	-233.66944530561523	0.9999999999999999	79.1664462223361	C18H27NO2	[M + Na]+	GTVLVUISDRKFTD	InChI=1S/C18H27NO2/c1-3-4-14-21-17-10-8-16(9-11-17)18(20)15(2)19-12-6-5-7-13-19/h8-11,15H,3-7,12-14H2,1-2H3	4''-Butoxy-2-piperidinopropiophenone	CCCCOC1=CC=C(C=C1)C(=O)C(C)N2CCCCC2	4.0999999	44151307	PubChem:(44151307);NORMAN:(NS00063337)	262146	312.19444	684.115	8149_sirius_8672	8672
-6004	1	1	1	1	0.19503965840700058	-243.40580903756026	0.9999999999999999	39.38877225302255	C28H45NO3	[M + H]+	MIMKTVPFFMZJLS	InChI=1S/C28H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,21-23,30H,3-6,9,12-20,24H2,1-2H3,(H,29,31)	N-((4-Hydroxy-3-methoxyphenyl)methyl)-11,14-eicosadienamide (Z,Z)-	CCCCCC=CCC=CCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	8.5	20265101;24837766;54074094	PubChem:(20265101 24837766 54074094);PubChem class - safety and toxic	67108866	444.34732	1026.38625	13009_sirius_14030	14030
-6005	1	1	1	2	0.19501598399963452	-265.72818976059943	0.9517587939698493	37.143272287695396	C25H30N2O6	[M + H]+	WEVOBQQNZRGPKO	InChI=1S/C25H30N2O6/c1-5-26(6-2)13-14-27-22(16-7-10-18(28)11-8-16)21(24(30)25(27)31)23(29)17-9-12-19(32-3)20(15-17)33-4/h7-12,15,22,28-29H,5-6,13-14H2,1-4H3	1-(2-diethylaminoethyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione	CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)OC)OC)O)C(=O)C1=O)C3=CC=C(C=C3)O	3.29999995	3681805;5893813;16429357;27301855;27301858	PubChem:(3681805 5893813 16429357 27301855 27301858);PubChem class - safety and toxic	67108866	455.21815	391.106171875	3222_sirius_3318	3318
-6006	1	1	1	1	0.19501067527255425	-80.42958062772865	0.9969849246231154	14.61258413463597	C14H18O9	[M + Na]+	JYFOSWJYZIVJPO	InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)	Vanillic acid 4-|A-D-glucoside	COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.899627566	14132336;14132337;68437435;71607615;71607618;92449506;92449507;92449508;92449509;98774697;124905329;124351246	COCONUT:(CNP0130526 CNP0235798);KNApSAcK:(35153);Natural Products:(UNPD125219 UNPD160224);PubChem:(14132336 14132337 68437435 71607615 71607618 92449506 92449507 92449508 92449509 98774697 124905329 124351246);SuperNatural:(SN00036708 SN00036706 SN00036707 SN00296474 SN00036709);CHEBI:(68950);ZINC bio:(ZINC13481490 ZINC13481491 ZINC13481492 ZINC13481493 ZINC13514036);additional;Training Set;KEGG Mine	8593662002	353.08494	169.26453125	660_sirius_677	677
-6007	1	1	1	4	0.19497705609209115	-189.1689273584713	0.6587939698492462	8.732454850527148	C17H17NO3	[M + Na]+	VKIBYPGLACINNB	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	Ambcb6293068	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	2.79999995	880361	PubChem:(880361);PubMed;CHEBI:(121236)	98	306.11054	535.9509375	5183_sirius_5408	5408
-6008	1	1	1	1	0.194908341041694	-559.316375175622	0.9919597989949749	69.75775284744077	C18H19NO9	[M + H]+	LUQQOGMISYEYQI	InChI=1S/C18H19NO9/c1-7(17(24)25)12-5-9-13(28-12)4-8-10(15(9)22)6-19(16(8)23)11(18(26)27)2-3-14(20)21/h4,7,11-12,22H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)(H,26,27)	null	CC(C1CC2=C(O1)C=C3C(=C2O)CN(C3=O)C(CCC(=O)O)C(=O)O)C(=O)O	0.200000003	10069131;101928793	COCONUT:(CNP0187247);KNApSAcK:(16508);Natural Products:(UNPD127236);PubChem:(10069131 101928793);SuperNatural:(SN00402966)	3178514	394.11388	199.86124999999998	859_sirius_884	884
-6009	1	2	1	1	0.1948968548784281	-319.7731940474282	0.9999999999999999	29.622435862606753	C34H38N2O6	[M + H3N + H]+	ZUHSRZLUGOUPFT	InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2	[(4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.19999981	11319094;10438004;70693856	COCONUT:(CNP0208324);Natural Products:(UNPD216216 UNPD147375);PubChem:(11319094 10438004 70693856);SuperNatural:(SN00276332);PubMed	3178562	588.30742	667.6240624999999	7760_sirius_8232	8232
-6010	1	1	1	1	0.19488721756147265	-50.67708331586849	0.9999999999999999	27.57221310665511	C26H28O14	[M + Na]+	KLRQLDUULGSFDW	InChI=1S/C26H28O14/c27-8-17-20(31)23(34)25(39-17)36-9-18-21(32)22(33)24(35)26(40-18)37-12-5-13(29)19-14(30)7-15(38-16(19)6-12)10-1-3-11(28)4-2-10/h1-7,17-18,20-29,31-35H,8-9H2	Apigenin 7-alpha-L-arabinofuranosyl-(1->6)-glucoside	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O)O)O	-0.699999988	44257807	COCONUT:(CNP0359085);KNApSAcK:(4151);PubChem:(44257807)	2097170	587.13767	291.7975	1917_sirius_1966	1966
-6011	1	1	1	1	0.19484120913608155	-109.02245826412565	0.9999999999999999	124.00222595969572	C28H50N2O2	[M + H]+	WPDPJKDSGPYRKL	InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)	null	CCCCCC1C=CC(C(C1CCCCC)C=CC(=O)NCC(C)C)C(=O)NCC(C)C	8.30000019	53243800	COCONUT:(CNP0246669);Natural Products:(UNPD99060);PubChem:(53243800);SuperNatural:(SN00307271)	3178498	447.39526	867.97578125	10805_sirius_11576	11576
-6012	1	1	1	1	0.19483396093948985	-75.0110383546538	0.9999999999999999	188.58452707256006	C21H24O5	[M + H]+	LYZVPGMCGPXCQO	InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3	2,6-dimethoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)O)OC	4.4000001	5319424;11703153;73067349;124396488;124396489;124396490	COCONUT:(CNP0319543);HMDB:(130876);KNApSAcK:(30883);Natural Products:(UNPD80135);PubChem:(5319424 11703153 73067349 124396488 124396489 124396490);SuperNatural:(SN00160426);PubChem class - bio and metabolites;PubMed	19955802	357.17002	609.5062602233886	6612_sirius_6980	6980
-6013	1	1	1	1	0.19481069297218845	-171.90679911338594	0.9934673366834171	66.13285688397094	C40H56O5	[M + Na]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	639.40261	843.7122254180908	10465_sirius_11208	11208
-6014	1	1	1	1	0.1947992293550467	-68.38191801572331	0.9999999999999999	58.612679054500916	C19H34O10	[M + H3N + H]+	VXNMHZVTDWLWRX	InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3	1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside	CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.10000002	10717104;10788355;10320053;25072882;24094121;44566793;46173957;51692892;51692893;51692894;51692895;101238642;101401716;124900126;124900127;124900128;124900129	HMDB:(32960);SuperNatural:(SN00161339 SN00032666 SN00032664 SN00036977 SN00032665 SN00032667 SN00241170 SN00036976 SN00368641 SN00036978 SN00286805 SN00036975 SN00262593);ZINC bio:(ZINC14616880 ZINC14616881 ZINC14616882 ZINC14616883 ZINC35454840 ZINC35454845 ZINC35454849 ZINC35454853);additional;PubMed;COCONUT:(CNP0289982);KNApSAcK:(36345);Natural Products:(UNPD46566 UNPD25379 UNPD104784 UNPD165825);PubChem:(10717104 10788355 10320053 25072882 24094121 44566793 46173957 51692892 51692893 51692894 51692895 101238642 101401716 124900126 124900127 124900128 124900129);CHEBI:(81219);PubChem class - bio and metabolites;KEGG:(C17614);Training Set	20504954	440.25016	431.8075	3629_sirius_3746	3746
-6015	1	1	3	3	0.19478164555948782	-43.58990932414265	0.9999999999999999	102.30699236275167	C21H24O6	[M - H4O2 + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	337.14364	665.2249999999999	7700_sirius_8167	8167
-6016	1	1	1	1	0.19478152796041368	-82.46804286133926	0.9999999999999999	172.90734632041463	C11H10O4	[M + H]+	UQUJRRZSWGUHRN	InChI=1S/C11H10O4/c1-13-8-5-7-3-4-10(12)15-11(7)9(6-8)14-2/h3-6H,1-2H3	6,8-dimethoxycoumarin	COC1=CC(=C2C(=C1)C=CC(=O)O2)OC	1.89999998	21790450	COCONUT:(CNP0143254);Natural Products:(UNPD188339);PubChem:(21790450);SuperNatural:(SN00289340);PubMed	3178562	207.06569	378.45291015625	3060_sirius_3148	3148
-6017	1	1	1	1	0.19474986518647952	-375.19225853441503	0.9999999999999999	31.77556435109032	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32466	920.75375	11539_sirius_12377	12377
-6018	1	1	1	1	0.1946534432026897	-38.948578559067364	0.9999999999999999	126.8596690924593	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17985	677.346875	8073_sirius_8590	8590
-6019	1	1	1	1	0.19464257994390424	-303.8669386579233	0.9999999999999999	57.56408344130385	C20H23NO6	[M + H]+	RTKHBSGYCJKCSY	InChI=1S/C20H23NO6/c1-3-25-15-8-10-16(11-9-15)26-13-12-21-19(22)14-27-18-7-5-4-6-17(18)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22)	methyl 2-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate	CCOC1=CC=C(C=C1)OCCNC(=O)COC2=CC=CC=C2C(=O)OC	3.0999999	8225284	PubChem:(8225284);COCONUT:(CNP0345527)	2097154	374.16044	250.5159375	1329_sirius_1363	1363
-6020	1	1	1	1	0.19463835517120276	-198.8660749362992	0.9999999999999999	130.5842775164986	C25H41NO	[M + H]+	QHXGFOCPQQADIF	InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyloleamide	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	8.5	49865534;71765493;75310042	COCONUT:(CNP0126122);Natural Products:(UNPD219673);PubChem:(49865534 71765493 75310042);PubMed	2129986	372.32677	1016.681070111096	12911_sirius_13927	13927
-6021	1	1	1	1	0.19458568584789152	-28.704426579447116	0.9999999999999999	105.63181884676064	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19545	780.3879565429688	9750_sirius_10434	10434
-6022	1	1	1	1	0.19448671969638243	-220.45551186260997	0.9989949748743717	20.66670882411432	C21H25NO3	[M + Na]+	LUVSHTKOFJYPMP	InChI=1S/C21H25NO3/c1-24-20-9-8-17(14-21(20)25-2)19(23)11-13-22-12-10-18(15-22)16-6-4-3-5-7-16/h3-9,14,18H,10-13,15H2,1-2H3	1-(3,4-dimethoxyphenyl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one	COC1=C(C=C(C=C1)C(=O)CCN2CCC(C2)C3=CC=CC=C3)OC	3.4000001	745589;745591;3732825;4355479	COCONUT:(CNP0064834 CNP0296302);PubChem:(745589 745591 3732825 4355479);SuperNatural:(SN00043876 SN00043875);ZINC bio:(ZINC00187912 ZINC00187922)	3153922	362.17314	719.0786770629884	8892_sirius_9490	9490
-6023	1	1	1	4	0.1944424535516855	-268.4458335555045	0.8582914572864321	46.97861649678533	C31H46O7	[M + H]+	MPHYQXQJBGNMPQ	InChI=1S/C31H46O7/c1-26(2)12-17-16-8-9-19-27(3)13-18-23(34)30(6,24(35)38-18)20(27)10-11-28(19,4)29(16,5)14-22(33)31(17,15-21(26)32)25(36)37-7/h8,17-23,32-34H,9-15H2,1-7H3	null	CC1(CC2C3=CCC4C(C3(CC(C2(CC1O)C(=O)OC)O)C)(CCC5C4(CC6C(C5(C(=O)O6)C)O)C)C)C	4.26378393	""	COCONUT:(CNP0176989);Natural Products:(UNPD74936);SuperNatural:(SN00392011)	3178496	531.33264	843.42125	10461_sirius_11204	11204
-6024	1	1	1	1	0.19442349448745982	-439.97218799055594	0.9999999999999999	93.4111627627824	C37H46N2O4	[M + H]+	IRSKGCDDLMCVBY	InChI=1S/C37H46N2O4/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)42-22-12-11-21-39-35(41)30-24-33(43-27-18-16-26(38)17-19-27)28-13-9-10-14-29(28)34(30)40/h9-10,13-20,23-24,40H,7-8,11-12,21-22,38H2,1-6H3,(H,39,41)	4-(4-aminophenoxy)-n-{4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl}-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)N)O)C(C)(C)CC	10.3000002	113094	PubChem:(113094);NORMAN:(NS00035337)	262146	583.35401	738.25625	9192_sirius_9821	9821
-6025	1	1	1	1	0.1943641621730611	-314.38105396407815	0.9999999999999999	27.16819604750482	C32H38N2O9	[M + Na]+	ZDIFHDKPJZTRNK	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3	3.83759737	12314887	COCONUT:(CNP0141761);Natural Products:(UNPD164693);PubChem:(12314887)	2129922	617.24736	645.6722436523437	7398_sirius_7844	7844
-6026	1	1	1	2	0.19434262315128525	-256.7152509264795	0.9512562814070352	30.135235887203866	C12H13NO7	[M + H]+	XXGXWTLPPGMSON	InChI=1S/C12H13NO7/c14-8-3-1-6(5-9(8)15)11(18)13-7(12(19)20)2-4-10(16)17/h1,3,5,7,14-15H,2,4H2,(H,13,18)(H,16,17)(H,19,20)	null	C1=CC(=C(C=C1C(=O)NC(CCC(=O)O)C(=O)O)O)O	0.0	101676243;107728015	COCONUT:(CNP0291434);EcoCyc Mine;Natural Products:(UNPD160804);PubChem:(101676243 107728015);SuperNatural:(SN00304792)	17183047682	284.07734	208.565	918_sirius_944	944
-6027	1	1	2	2	0.19434254970547613	-132.78252865160977	0.9999999999999999	246.60894963415186	C25H36O4	[M - H2O + H]+	DBQBYAIEWPVSPT	InChI=1S/C25H36O4/c1-15(26)16-7-8-18-23(4)12-9-17-22(2,3)10-6-11-25(17,21(28)29)19(23)13-20(27)24(18,5)14-16/h7,17-19H,6,8-14H2,1-5H3,(H,28,29)	null	CC(=O)C1=CCC2C3(CCC4C(CCCC4(C3CC(=O)C2(C1)C)C(=O)O)(C)C)C	4.69999981	23425820	COCONUT:(CNP0201351);Natural Products:(UNPD185914 UNPD138419);PubChem:(23425820);SuperNatural:(SN00248461 SN00396297)	3178498	383.25858	788.3796875	9850_sirius_10546	10546
-6028	1	2	1	7	0.19430563850650978	-420.77243874514835	0.1829145728643216	53.05393411298375	C18H24N2O7S	[M + H]+	KOPZPEQZIZDBKX	InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-28-10-13(18(25)26)20-16(22)7-5-12(19)17(23)24/h2-4,6,9,12-13,21H,5,7-8,10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26)	null	COC1=C(C=CC(=C1)C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N)O	-1.70000005	50907807;72721515;91462936	COCONUT:(CNP0133361);Natural Products:(UNPD201204);PubChem:(50907807 72721515 91462936);PubMed	2129986	413.1384	249.509580078125	1318_sirius_1352	1352
-6029	1	2	1	2	0.19423214267835637	-182.90922843309744	0.06482412060301507	34.91615606821812	C8H18N6O4	[M + H]+	MSXMXWJPFIDEMT	InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)	Streptidine	C1(C(C(C(C(C1O)O)O)N=C(N)N)O)N=C(N)N	-5.5	201527;439323;44123424;92227412;91553705;137326051	COCONUT:(CNP0195802);Natural Products:(UNPD57594);PubChem:(201527 439323 44123424 92227412 91553705 137326051);SuperNatural:(SN00341736);CHEBI:(27405);ZINC bio:(ZINC13515716);MeSH:(439323);KEGG:(C00837);PubMed;Biocyc:(CPD-10148)	3189094	263.14691	477.4352734375	4226_sirius_4376	4376
-6030	1	1	1	1	0.19421937755243562	-472.35049049458803	0.9999999999999999	36.85176876555775	C28H35NO5	[M + H]+	PWBHLTXQQFXZOH	InChI=1S/C28H35NO5/c1-4-34-23-11-6-5-9-21(23)27-22-10-7-8-16-28(22,31)17-18-29(27)26(30)15-13-20-12-14-24(32-2)25(19-20)33-3/h5-6,9,11-15,19,22,27,31H,4,7-8,10,16-18H2,1-3H3	3-(3,4-dimethoxyphenyl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	CCOC1=CC=CC=C1C2C3CCCCC3(CCN2C(=O)C=CC4=CC(=C(C=C4)OC)OC)O	4.5999999	3551457;5858487;6576469;16399709;71964102;124385583;124405206;127254191	COCONUT:(CNP0262987);PubChem:(3551457 5858487 6576469 16399709 71964102 124385583 124405206 127254191);SuperNatural:(SN00082358);ZINC bio:(ZINC08917862)	3153922	466.25936	857.2637500000001	10651_sirius_11411	11411
-6031	1	1	1	1	0.19415441880547216	-163.71227668678796	0.9999999999999999	159.7188110219309	C13H12N2O2	[M + H]+	ZLMNETCOHNPJOE	InChI=1S/C13H12N2O2/c16-13(17)11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2,(H,16,17)	4-3-Pmaba	C1=CC(=CN=C1)CNC2=CC=C(C=C2)C(=O)O	1.89999998	151393	MeSH:(151393);PubChem:(151393);PubMed	70	229.09763	533.3725	5136_sirius_5359	5359
-6032	1	1	1	1	0.19413676383729242	-179.49086156090664	0.9914572864321608	9.995022863675752	C16H17NO4	[M + Na]+	SYIDOEWSHKRTSH	InChI=1S/C16H17NO4/c1-21-15-10-12(4-7-14(15)19)16(20)17-9-8-11-2-5-13(18)6-3-11/h2-7,10,18-19H,8-9H2,1H3,(H,17,20)	null	COC1=C(C=CC(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	2.37882495	53475488	COCONUT:(CNP0408010);PubChem:(53475488);PubMed	2097218	310.10547	593.8278381347657	6302_sirius_6645	6645
-6033	1	1	1	1	0.1941242170441673	-412.854528832952	0.9999999999999999	106.98023963563128	C28H37NO3	[M + H]+	OPBKCVBPFPSVJL	InChI=1S/C28H37NO3/c1-5-18(2)25-19(3)17-20-11-6-7-14-23(20)28(25,4)16-9-8-15-24(30)29-26(31)21-12-10-13-22(21)27(29)32/h5,8-9,15-17,20-23,25H,6-7,10-14H2,1-4H3	null	CC=C(C)C1C(=CC2CCCCC2C1(C)C=CC=CC(=O)N3C(=O)C4CCCC4C3=O)C	6.19999981	139587120	PubChem:(139587120);COCONUT:(CNP0354952)	2097154	436.28505	881.3815625	10975_sirius_11754	11754
-6034	1	1	1	2	0.1940560973288209	-330.05589797150094	0.9874371859296485	31.76154218971999	C17H23NO6	[M + Na]+	VEPJDXJBPAPOJL	InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	ethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoate	CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1	2.0999999	54758795	PubChem:(54758795);PubChem class - safety and toxic	67108866	360.14204	416.8225	3502_sirius_3617	3617
-6035	1	2	1	1	0.19404269716003483	-25.538577813478486	0.9999999999999999	58.77658865105403	C19H28O10	[M + Na]+	ZRGXCWYRIBRSQA	InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2	2-Phenylethyl beta-primeveroside	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O	-2.20000005	131129;14704521;52325692;52325693;52325694;52325695;101714791;102397351;124905186;124905187;124905188;124905189	HMDB:(41274);SuperNatural:(SN00039260 SN00240283 SN00039263 SN00039262 SN00298801 SN00039261);ZINC bio:(ZINC49600052 ZINC49600055 ZINC49600056 ZINC49600058);additional;MeSH:(131129);Plantcyc:(CPD-14735);PubMed;COCONUT:(CNP0148741);KNApSAcK:(36505);Natural Products:(UNPD101197 UNPD125865);PubChem:(131129 14704521 52325692 52325693 52325694 52325695 101714791 102397351 124905186 124905187 124905188 124905189);CHEBI:(136550);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14735)	20637822	439.15808	292.16481761932374	1915_sirius_1964	1964
-6036	1	1	1	2	0.1940423164940412	-62.87246660591941	0.9517587939698493	37.735606177212794	C32H38O20	[M + H]+	UPVDFUGORYNXMW	InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3	Quercetin 3-(2G-apiosylrutinoside)	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(CO6)(CO)O)O)O)O)O)O)O	-2.5	24850613;44259108;44259159;74332620	COCONUT:(CNP0393406);HMDB:(41412);KNApSAcK:(5442);Natural Products:(UNPD107946 UNPD60696 UNPD112361);PubChem:(24850613 44259108 44259159 74332620);SuperNatural:(SN00228302 SN00303704 SN00322161);PubChem class - bio and metabolites	19955738	743.20331	271.6275	1610_sirius_1651	1651
-6037	1	1	1	1	0.19402396477198752	-489.76244161898677	0.9999999999999999	54.060258470281205	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41143	928.575	11706_sirius_12561	12561
-6038	1	1	1	1	0.19394516641109055	-413.71296199902434	0.0	47.08188182245327	C26H35NO7	[M - H4O2 + H]+	LJTHAHHHNCRWHP	InChI=1S/C26H35NO7/c1-16(20(28)11-8-9-19-14-22(30)27-23(31)15-19)13-17(2)26-18(3)25(33)21(29)10-6-4-5-7-12-24(32)34-26/h6-8,10-13,16,18-19,21,25-26,29,33H,4-5,9,14-15H2,1-3H3,(H,27,30,31)	null	CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)C=CCC2CC(=O)NC(=O)C2)C)O)O	2.20000005	102146814;101765560	COCONUT:(CNP0173327);Natural Products:(UNPD1984 UNPD119355);PubChem:(102146814 101765560);SuperNatural:(SN00346430 SN00242011)	3178498	438.22815	648.5527601623535	7448_sirius_7897	7897
-6039	1	1	1	1	0.19392925836528316	-262.8846575831853	0.9999999999999999	26.53360836896441	C24H37NO3	[M + Na]+	OXMJWUNKEJJKIF	InChI=1S/C24H37NO3/c1-23-7-5-18(26)14-17(23)3-4-19-20(23)6-8-24(2)21(19)13-16(22(24)27)15-25-9-11-28-12-10-25/h3,16,18-21,26H,4-15H2,1-2H3	3-hydroxy-10,13-dimethyl-16-(morpholin-4-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)CN5CCOCC5)C)O	3.3702476	2748218;11868091;11868092;11868093;11868094;11868095;11868096;11868097;11868098;99566340;99566341;99566342;99566343;124768426;124768428;124911490;124911491	COCONUT:(CNP0124091);PubChem:(2748218 11868091 11868092 11868093 11868094 11868095 11868096 11868097 11868098 99566340 99566341 99566342 99566343 124768426 124768428 124911490 124911491);SuperNatural:(SN00135552 SN00135551 SN00135550 SN00135553);ZINC bio:(ZINC36490774 ZINC36490775 ZINC36490777 ZINC36490779)	3153922	410.26729	909.20234375	11357_sirius_12169	12169
-6040	1	1	1	4	0.1938977783461572	-48.041979014437	0.6989949748743719	49.776555181716695	C41H77NO9	[M + H]+	WOOFHHSCOPGARA	InChI=1S/C41H77NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(45)40(49)42-33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)34(44)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,27,29,33-39,41,43-48H,3-20,22,24-26,28,30-32H2,1-2H3,(H,42,49)	null	CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCC=CCCCCCCCCC)O)O	8.9825983	""	COCONUT:(CNP0172211)	2097152	728.56758	963.1073828125	12250_sirius_13166	13166
-6041	1	1	1	1	0.1938845836443532	-222.6908441729499	0.9999999999999999	39.89366015203514	C18H22N2O2	[M + H]+	PDOJVBADVIUTAB	InChI=1S/C18H22N2O2/c1-15-11-14-20(18(15)22)13-6-5-12-19-17(21)10-9-16-7-3-2-4-8-16/h2-4,7-11H,5-6,12-14H2,1H3,(H,19,21)	null	CC1=CCN(C1=O)CCCCNC(=O)C=CC2=CC=CC=C2	2.29999995	12043531	COCONUT:(CNP0219357);Natural Products:(UNPD84582);PubChem:(12043531)	2129922	299.17616	454.11249999999995	3946_sirius_4079	4079
-6042	1	2	1	1	0.19382155136750046	-142.42183847509477	0.9999999999999999	130.6926869778348	C13H15NO	[M + Na]+	HKBWAYDAIZSXQS	InChI=1S/C13H15NO/c1-13(2,3)12-10(8-15)9-6-4-5-7-11(9)14-12/h4-8,14H,1-3H3	Ambpe2002097	CC(C)(C)C1=C(C2=CC=CC=C2N1)C=O	3.20000005	2760965	PubChem:(2760965);PubChem class - safety and toxic	67108866	224.10495	496.9723828125	4520_sirius_4694	4694
-6043	1	1	1	1	0.19379427471554653	-196.99804553014854	0.9984924623115577	21.153362195281172	C22H27NO3	[M + Na]+	LQGIXNQCOXNCRP	InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3	Amidalgon	CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3	3.5999999	48194	NORMAN:(NS00031635);COCONUT:(CNP0021667);PubChem:(48194);CHEBI:(135489)	2359330	376.189	739.6843798828124	9219_sirius_9852	9852
-6044	1	1	1	2	0.1937720985854311	-556.9617738993176	0.46130653266331667	42.73761782369528	C30H32N2O10	[M + H]+	HKVVCKDVKHJCGP	InChI=1S/C30H32N2O10/c1-3-15-18(40-2)10-19(41-30-29(39)28(38)26(36)20(12-33)42-30)24-23(15)25(35)16-8-14(9-17(34)22(16)27(24)37)5-4-13-6-7-21(31)32-11-13/h6-11,20,26,28-30,33-34,36,38-39H,3-5,12H2,1-2H3,(H2,31,32)/p+1	null	CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CCC5=C[NH+]=C(C=C5)N	0.0	""	COCONUT:(CNP0062538 CNP0185037);SuperNatural:(SN00171810)	3145728	581.21401	464.32124999999996	4072_sirius_4213	4213
-6045	1	1	1	1	0.1937484641698575	-427.36225649736895	0.9999999999999999	117.73036488603867	C25H37NO7	[M + H]+	FDYVPJKMCRWTFH	InChI=1S/C25H36NO7/c1-14(2)9-10-19(29)17-6-4-7-18-21-15(12-27)23(32-20(21)8-5-11-26(17)18)24-22(31-3)16(13-28)25(30)33-24/h8,14-15,17-19,21,27,29H,4-7,9-13H2,1-3H3/q-1/p+1	null	CC(C)CCC(C1CCCC2[NH+]1CCC=C3C2C(C(=C4C(=C(C(=O)O4)C[O-])OC)O3)CO)O	0.0	""	COCONUT:(CNP0040824);SuperNatural:(SN00168511)	3145728	464.26549	569.3790625	5796_sirius_6089	6089
-6046	1	1	1	2	0.19373585078352848	-122.77445191747285	0.6924623115577889	6.499666568664766	C15H18O2	[M + Na]+	DLXLLGBRYIRLPH	InChI=1S/C15H18O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2	2-(3-oxo-3-phenylpropyl)cyclohexanone	C1CCC(=O)C(C1)CCC(=O)C2=CC=CC=C2	2.5999999	712460;712462;2751330	COCONUT:(CNP0068946);PubChem:(712460 712462 2751330);SuperNatural:(SN00117239 SN00117240);PubMed;ZINC bio:(ZINC00105400 ZINC00105403)	3153986	253.12025	714.85580078125	8801_sirius_9391	9391
-6047	1	1	1	1	0.1935741904775767	-40.37859364578552	0.9999999999999999	113.02686050502697	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17985	715.4954606723786	8841_sirius_9435	9435
-6048	1	1	1	1	0.19355727807899098	-231.69848859023782	0.9999999999999999	49.45882031600128	C19H19NO3	[M + H]+	ZIQYSRRHIMGJSI	InChI=1S/C19H19NO3/c21-18(14-15-6-2-1-3-7-15)16-8-4-5-9-17(16)19(22)20-10-12-23-13-11-20/h1-9H,10-14H2	1-[2-(morpholine-4-carbonyl)phenyl]-2-phenylethanone	C1COCCN1C(=O)C2=CC=CC=C2C(=O)CC3=CC=CC=C3	2.29999995	670683	PubChem:(670683);PubChem class - safety and toxic	67108866	310.14432	925.3499999999999	11636_sirius_12485	12485
-6049	1	1	1	1	0.19353827932913342	-239.55126608616047	0.9999999999999999	53.37491826536497	C15H15NO4	[M + H]+	WQIGLIDYGRTRKI	InChI=1S/C15H15NO4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3	2-methoxy-4-(nitromethyl)-1-phenylmethoxybenzene	COC1=C(C=CC(=C1)C[N+](=O)[O-])OCC2=CC=CC=C2	3.30492973	2752138	COCONUT:(CNP0106851);PubChem:(2752138);SuperNatural:(SN00130088);ZINC bio:(ZINC04273392)	3153922	274.10782	573.68875	5868_sirius_6165	6165
-6050	1	1	1	1	0.19347660428043476	-145.92859025463864	0.9999999999999999	110.5788087393002	C19H30O10	[M + H3N + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	436.2185	352.1802734375	2769_sirius_2849	2849
-6051	1	1	1	1	0.19335966283128886	-318.79293478095616	0.9999999999999999	28.368741469303927	C28H37NO3	[M + Na]+	CZWPJPMFISENGB	InChI=1S/C28H37NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-14,17-19,22-26,30-31H,4,9,15-16H2,1-3H3,(H,29,32)	null	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)C)O)C(=O)NC3CC4=CC=CC=C4)C)O	4.80659389	11553868;101379158	COCONUT:(CNP0280286);Natural Products:(UNPD150515);PubChem:(11553868 101379158);SuperNatural:(SN00306453)	3178498	458.26698	902.7044970703125	11268_sirius_12075	12075
-6052	1	1	1	1	0.19328915023616047	-127.41280423756173	0.9999999999999999	156.4539173274295	C20H20O4	[M + H]+	BKBLVRXGPGUBEY	InChI=1S/C20H20O4/c1-13(2)4-8-16-18(22)10-15(11-19(16)23)6-5-14-7-9-17(21)20(12-14)24-3/h4-12,21-23H,1H2,2-3H3	null	CC(=C)C=CC1=C(C=C(C=C1O)C=CC2=CC(=C(C=C2)O)OC)O	5.0999999	131835376	HMDB:(129090);PubChem:(131835376);PubChem class - bio and metabolites	16777226	325.1439	579.8595312499999	6028_sirius_6350	6350
-6053	1	1	1	1	0.1932075845362531	-253.60438656279015	0.9999999999999999	78.96614904897973	C15H19NO2	[M + H]+	NHICSJQGUBDNET	InChI=1S/C15H19NO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13H,2-7H2,1H3	1-nitro-4-non-1-ynylbenzene	CCCCCCCC#CC1=CC=C(C=C1)[N+](=O)[O-]	5.69999981	2754664	COCONUT:(CNP0101479);PubChem:(2754664);ZINC bio:(ZINC68569521)	2105346	246.14894	482.78375	4308_sirius_4464	4464
-6054	1	1	1	1	0.19319416896449504	-337.0046949816044	0.9999999999999999	30.8786353836358	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.2944	810.6601282659173	10035_sirius_10747	10747
-6055	1	1	2	2	0.193189076221252	-18.742152977776655	0.9999999999999999	92.67326285682032	C16H32O2	[M + H]+	IPCSVZSSVZVIGE	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Cetylate	CCCCCCCCCCCCCCCC(=O)O	6.15541124	985;504166;134554;164729;450627;450628;450634;450635;450636;450637;10778486;12049258;9838881;9881577;10858230;12358531;12358526;12358527;12358530;12358535;12358538;12358542;12358543;10967602;11065086;11288470;11379987;16105970;16105992;16212358;16213305;16213444;16213579;16217538;25240031;25240194;25240456;25240480;25240600;25241142;71308814;71308850;71309044;71309163;71309333;71309479;71309787;71479987;88243506;88461477;90779191;90472217;90475915;90475916;90476706;90477412;101029267;101029268;101029269;101927485;102601031;102602327;117064388;119080625;124202735;129633600;129775731;131701154;131869323;131869416;135369651	HMDB:(220);PubChem class - food;SuperNatural:(SN00013898 SN00357878);Maconda:(CON00055);ZINC bio:(ZINC06072466);additional;HSDB:(57-10-3);MeSH:(985);Plantcyc:(ALPHA-N-ACETYLNEURAMINYL-ETCETERA-GALACT PALMITATE);PubMed;NORMAN:(NS00008548);COCONUT:(CNP0086428 CNP0420987);KNApSAcK:(1233);Natural Products:(UNPD142046 UNPD159485);PubChem:(985 504166 134554 164729 450627 450628 450634 450635 450636 450637 10778486 12049258 9838881 9881577 10858230 12358531 12358526 12358527 12358530 12358535 12358538 12358542 12358543 10967602 11065086 11288470 11379987 16105970 16105992 16212358 16213305 16213444 16213579 16217538 25240031 25240194 25240456 25240480 25240600 25241142 71308814 71308850 71309044 71309163 71309333 71309479 71309787 71479987 88243506 88461477 90779191 90472217 90475915 90475916 90476706 90477412 101029267 101029268 101029269 101927485 102601031 102602327 117064388 119080625 124202735 129633600 129775731 131701154 131869323 131869416 135369651);CHEBI:(7896 15756);PubChem class - bio and metabolites;KEGG:(C00249);PubChem class - safety and toxic;YMDB:(69);PubChem class - drug;Biocyc:(PALMITATE SMA-0000611)	255831934	257.2475	622.72828125	6870_sirius_7263	7263
-6056	1	1	1	1	0.1931863117750818	-150.9875243030396	0.9999999999999999	43.79040805890378	C16H13NO4	[M + H]+	INBHLTYBRKASIZ	InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)	2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic Acid	C1=CC=C(C(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O	2.46454525	185757;6443019;15607909	COCONUT:(CNP0107325);HMDB:(29282 38943);Natural Products:(UNPD4063);PubChem:(185757 6443019 15607909);PubChem class - bio and metabolites	18907146	284.09233	237.53847778320312	1206_sirius_1237	1237
-6057	1	1	2	2	0.19314073565851106	-176.2337098948523	0.9999999999999999	175.1962476717316	C27H24O6	[M + H]+	ZTGBLCKWTGTTRV	InChI=1S/C27H24O6/c1-29-24-15-19(16-25(30-2)27(24)31-3)14-23-26(28)21-12-11-20(17-22(21)33-23)32-13-7-10-18-8-5-4-6-9-18/h4-12,14-17H,13H2,1-3H3	6-((2E)-3-phenylprop-2-enyloxy)-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]f uran-3-one	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC=CC4=CC=CC=C4	5.5999999	16409663;72185840	COCONUT:(CNP0394013);PubChem:(16409663 72185840);SuperNatural:(SN00090460);ZINC bio:(ZINC12898500)	3153922	445.1649	671.9675	7915_sirius_8408	8408
-6058	1	1	1	1	0.1931275864493819	-98.78163451272654	0.9999999999999999	37.86412618769649	C22H26O6	[M + Na]+	KGNOEHBPKUADMW	InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3	1,1''-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)	COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC	4.69999981	129921;6439147	MeSH:(6439147);PubChem:(129921 6439147);PubMed	70	409.16256	631.10734375	7083_sirius_7493	7493
-6059	1	1	1	1	0.19312314601600378	-87.43822243544128	0.9999999999999999	70.05364907434364	C17H16O3	[M + H3N + H]+	UREJOPRZQKQYLG	InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-12H,1-2H3	2-Methoxy-4-prop-1-enylphenyl benzoate	CC=CC1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2)OC	4.30000019	107519;6437317;20838860	NORMAN:(NS00012701);COCONUT:(CNP0256726);Natural Products:(UNPD156649 UNPD168872);PubChem:(107519 6437317 20838860);SuperNatural:(SN00342598 SN00316543);PubChem class - safety and toxic;PubMed	70549570	286.14403	247.24600853547622	1287_sirius_1321	1321
-6060	1	1	1	1	0.1931020519854135	-197.5232105711097	0.9999999999999999	86.1510103806467	C12H13NO4	[M + H]+	FSQYFQDNXPYJQH	InChI=1S/C12H13NO4/c1-3-8-16-11(14)10-6-5-7-13(10)12(15)17-9-4-2/h1-2,10H,5-9H2	null	C#CCOC(=O)C1CCCN1C(=O)OCC#C	0.800000012	91721202;138756232	PubChem:(91721202 138756232);CHEBI:(144322)	34	236.09214	75.98265800201088	495_sirius_506	506
-6061	1	1	1	1	0.19309446214926462	-294.9026643739263	0.9999999999999999	156.01059321800156	C17H29NO	[M + H]+	PZKWYQBXXXKOOF	InChI=1S/C17H29NO/c19-15-11-6-4-2-1-3-5-10-14-18-16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,1-6,10-11,14-16H2	10-Benzylamino-1-decanol	C1=CC=C(C=C1)CNCCCCCCCCCCO	4.19999981	44629747	PubChem:(44629747);PubChem class - safety and toxic	67108866	264.23236	853.6429012856927	10610_sirius_11367	11367
-6062	1	1	1	4	0.19304170254350594	-369.78484245248916	0.071356783919598	44.94042909650784	C16H20N4O6	[M + H]+	NNVPUZHHJRXSDP	InChI=1S/C16H20N4O6/c1-25-12-5-10-11(6-13(12)26-2)19-9-20(16(10)24)8-15(23)18-7-14(22)17-3-4-21/h5-6,9,21H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,23)	null	COC1=C(C=C2C(=C1)C(=O)N(C=N2)CC(=O)NCC(=O)NCCO)OC	-1.20000005	29147303	COCONUT:(CNP0391236);PubChem:(29147303);SuperNatural:(SN00097576);ZINC bio:(ZINC20761038)	3153922	365.14715	452.98249999999996	3939_sirius_4072	4072
-6063	1	1	1	1	0.19303948907261062	-331.34361191467	0.9999999999999999	33.984301950571464	C27H37NO3	[M + Na]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	446.26682	938.3251123046875	11852_sirius_12724	12724
-6064	1	1	1	1	0.19298983479012488	-8.360677438277834	0.9999999999999999	39.63333522785101	C18H32O16	[M + K]+	MUPFEKGTMRGPLJ	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2	Melitose	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O	-6.19221401	10542;117678;219993;439242;12310096;11005647;16401839;23424019;24745388;24802499;44655806;44293683;44420456;46906057;54092133;57242699;53393533;57621286;59762882;58213460;69647606;69043268;69043269;68220716;69993742;68361008;68366978;71024605;71024609;71751916;71078849;71217104;71217106;71229163;73995050;90834550;93535597;89770227;93952735;93952736;93952737;93952738;89988125;89989619;95858764;95858765;95858766;95858767;98047694;98047695;98047697;98047698;98590588;98590589;98590590;98590591;91846913;91848658;101924361;102329597;117617138;125027412;125027413;125027414;124579712;124708527;124040731;124904945;124904946;124904947;131632283;131704753;131705358;133548223;131882135;134129415	HMDB:(3213 34072);SuperNatural:(SN00157873 SN00226600 SN00346836 SN00108447 SN00157929 SN00330117 SN00313956 SN00248066);ZINC bio:(ZINC70691880);additional;MeSH:(439242 91848658);Plantcyc:(CPD-1099);PubMed;NORMAN:(NS00004142);COCONUT:(CNP0246211);KNApSAcK:(1135);Natural Products:(UNPD9844 UNPD167535 UNPD33558 UNPD127104 UNPD134896 UNPD184042 UNPD196149);PubChem:(10542 117678 219993 439242 12310096 11005647 16401839 23424019 24745388 24802499 44655806 44293683 44420456 46906057 54092133 57242699 53393533 57621286 59762882 58213460 69647606 69043268 69043269 68220716 69993742 68361008 68366978 71024605 71024609 71751916 71078849 71217104 71217106 71229163 73995050 90834550 93535597 89770227 93952735 93952736 93952737 93952738 89988125 89989619 95858764 95858765 95858766 95858767 98047694 98047695 98047697 98047698 98590588 98590589 98590590 98590591 91846913 91848658 101924361 102329597 117617138 125027412 125027413 125027414 124579712 124708527 124040731 124904945 124904946 124904947 131632283 131704753 131705358 133548223 131882135 134129415);CHEBI:(60212 28782 16634);PubChem class - bio and metabolites;KEGG:(C08239 C00492);Training Set;PubChem class - drug;Biocyc:(CPD-1099)	54454654	543.13285	60.46772018870716	143_sirius_151	151
-6065	1	1	2	2	0.1929699324343202	-108.40499770077355	0.9999999999999999	123.71081391374858	C20H18O5	[M + H]+	TZJIZXMKZQKKLA	InChI=1S/C20H18O5/c1-3-11-7-13-17(9-14(11)21)25-15(4-2)19(20(13)22)12-5-6-16-18(8-12)24-10-23-16/h5-9,21H,3-4,10H2,1-2H3	Oprea1_840565	CCC1=CC2=C(C=C1O)OC(=C(C2=O)C3=CC4=C(C=C3)OCO4)CC	4.19999981	5413050	COCONUT:(CNP0277019);PubChem:(5413050);SuperNatural:(SN00076081);ZINC bio:(ZINC06519574)	3153922	339.12306	704.3715625	8559_sirius_9129	9129
-6066	1	1	1	1	0.1929454475045546	-116.23005519059502	0.9999999999999999	29.401848606165778	C21H24O5	[M + Na]+	FWDXZNKYDTXGOT	InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3	Gingerenone A	COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC(=C(C=C2)O)OC)O	3.70000005	442791;5281775;91715816	COCONUT:(CNP0215804);HMDB:(35403);KNApSAcK:(2747);Natural Products:(UNPD184085);PubChem:(442791 5281775 91715816);SuperNatural:(SN00156190);CHEBI:(5352);PubChem class - bio and metabolites;MeSH:(5281775);KEGG:(C10460);PubMed	19956094	379.15215	572.69359375	5840_sirius_6134	6134
-6067	1	1	1	1	0.19291069730419935	-155.93687085266558	5.025125628140704E-4	75.46293163056993	C24H30O8	[M + H3N + H]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	464.22847	749.30875	9366_sirius_10014	10014
-6068	1	1	1	1	0.19284858412966813	-213.02922161640564	0.9999999999999999	56.41537429648993	C22H24O5	[M + H]+	HVLQFFFGJMWZML	InChI=1S/C22H24O5/c1-5-6-7-8-9-10-11-14-21(23)27-15-12-13-18-16-19(24-2)22(26-4)20(17-18)25-3/h11-14,16-17H,5-6,15H2,1-4H3	null	CCCC#CC#CC=CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC)OC	4.79461241	""	COCONUT:(CNP0111229);Natural Products:(UNPD145172 UNPD230604)	2129920	369.16981	589.825	6245_sirius_6584	6584
-6069	1	1	1	1	0.19284533819172425	-218.36157688350525	0.06582914572864322	31.16078027162872	C22H34O11	[M + Na]+	CANZVHSCRTTZLU	InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3	null	CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-0.498815358	101203408	COCONUT:(CNP0202199);Natural Products:(UNPD39316 UNPD196329);PubChem:(101203408);SuperNatural:(SN00359400 SN00241914)	3178498	497.19983	334.063125	2544_sirius_2621	2621
-6070	1	1	1	1	0.19273632804856622	-249.18011658599892	0.9999999999999999	99.93613369698122	C27H43NO4	[M - H2O + H]+	XKQAXAQTOYMDTP	InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h7-8,18-21,25,29H,2-6,9-17,22H2,1H3,(H,28,30)(H,31,32)	null	CCCCCCC=CCCCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	8.19999981	10765760	COCONUT:(CNP0197765);Natural Products:(UNPD101568);PubChem:(10765760);SuperNatural:(SN00321783)	3178498	428.31658	942.7123287963866	11867_sirius_12741	12741
-6071	1	1	1	1	0.1927320898592545	-372.98911290816386	0.9999999999999999	45.327444628673646	C19H29NO8	[M + H]+	OCDRLZFZBHZTKQ	InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3	4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione	CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O	0.200000003	3713463;102059844;132282057	COCONUT:(CNP0114098);PubChem:(3713463 102059844 132282057);CHEBI:(136473);KEGG Mine	8592031778	400.19761	341.07125	2638_sirius_2717	2717
-6072	1	1	1	1	0.192708412416016	-554.2297835245886	0.9994974874371859	35.797722538576835	C40H64N2O4	[M + H]+	OKOBUGCCXMIKDM	InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)	Antioxidant 1098	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	10.0	90004	NORMAN:(NS00002810);PubChem class - food;PubChem class - safety and toxic;PubChem:(90004);additional	202113026	637.4945	861.22125	10714_sirius_11480	11480
-6073	1	1	1	1	0.19269582100435778	-309.31631046443323	0.9999999999999999	51.039660095747024	C34H53N3O2	[M + H]+	ZMRJAQKGUWTMIF	InChI=1S/C34H53N3O2/c1-24(2)9-6-10-25(3)29-13-14-30-28-12-11-26-23-27(39-32(38)37(21-7-19-35)22-8-20-36)15-17-33(26,4)31(28)16-18-34(29,30)5/h11,24-25,27-31H,6-10,12-18,21-23H2,1-5H3	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-cyanoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)N(CCC#N)CCC#N)C)C	8.5	2753330;11868629;11868630;11868631;11868632;99566099;99566100;99566101;99566102;124768949;124916718;124916721;124916724	COCONUT:(CNP0046957);PubChem:(2753330 11868629 11868630 11868631 11868632 99566099 99566100 99566101 99566102 124768949 124916718 124916721 124916724);ZINC bio:(ZINC03848549 ZINC03848551 ZINC03848553 ZINC03848554)	2105346	536.42168	876.8775	10916_sirius_11690	11690
-6074	1	1	1	1	0.19268210794428448	-385.0233650818719	0.9999999999999999	36.82315214018802	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26589	611.9906249999999	6660_sirius_7032	7032
-6075	1	1	1	2	0.1926732582480358	-187.3779690332688	0.9824120603015077	33.581866108995975	C16H19NO5	[M + Na]+	QBSQNEKMBXTFLB	InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O	1.86034572	""	COCONUT:(CNP0275288);Natural Products:(UNPD146600);SuperNatural:(SN00288244)	3178496	328.11608	515.0545584228009	4796_sirius_4997	4997
-6076	1	1	1	1	0.19262168612504343	-101.77539530383243	0.9999999999999999	67.999953220807	C21H41NO2	[M + H]+	UDZAXLGLNUMCRX	InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)	Oleamide MIPA	CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O	6.80000019	66972;6436066;13932023;71478382;71478436;90783455;90789504;98618816;98618817	NORMAN:(NS00006863);PubChem class - safety and toxic;PubChem:(66972 6436066 13932023 71478382 71478436 90783455 90789504 98618816 98618817)	67371010	340.32114	982.466494140625	12503_sirius_13461	13461
-6077	1	2	1	1	0.1925890752689314	-4.895814249169	0.9999999999999999	92.71225746088832	C39H74NO8P	[M + Na]+	RXKSKZZAOIRFLK	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,37H,3-10,12,14-15,18-36,40H2,1-2H3,(H,43,44)	Phophatidylethanolamine(14:0/20:2)	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC	9.69999981	52924121;134765531;138257376	COCONUT:(CNP0159059);HMDB:(8835);PubChem:(52924121 134765531 138257376);SuperNatural:(SN00218651);PubChem class - bio and metabolites	19922954	738.50733	923.0482519545639	11600_sirius_12447	12447
-6078	1	1	1	2	0.1925785465102384	-249.33005953906093	0.8944723618090452	45.58660394638134	C15H25N5O6	[M + H]+	MDWUIKMWKDMPDE	InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)	2-lysylcytidine	C1=CN(C(=NCCCCC(C(=O)O)N)N=C1N)C2C(C(C(O2)CO)O)O	-2.04692078	44124149	PubChem:(44124149);PubMed;CHEBI:(64328)	98	372.18695	63.807500000000005	242_sirius_250	250
-6079	1	1	1	1	0.19256410953565506	-204.52357703676773	0.9999999999999999	74.45732159115238	C24H27NO5	[M + H]+	BFNVJYADLRVKND	InChI=1S/C24H27NO5/c1-15-22(16-7-10-20(28-2)21(13-16)29-3)23(27)17-8-9-19(26)18(24(17)30-15)14-25-11-5-4-6-12-25/h7-10,13,26H,4-6,11-12,14H2,1-3H3	3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(piperidylmethyl)chromen-4-one	CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCC3)C4=CC(=C(C=C4)OC)OC	3.79999995	1427488;5917172;7087957	COCONUT:(CNP0048410 CNP0379326);PubChem:(1427488 5917172 7087957);SuperNatural:(SN00095773);ZINC bio:(ZINC20412049)	3153922	410.19682	635.700731201172	7195_sirius_7621	7621
-6080	1	1	1	1	0.19254654244693362	-128.46111244726038	0.9999999999999999	122.26360524443749	C14H17NO	[M + H]+	RSUHKGOVXMXCND	InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2	N-benzyltropinone	C1CC2CC(=O)CC1N2CC3=CC=CC=C3	1.79999995	119846;7537678;7537682;11183512;11907656;57608102;59203337;130436367	NORMAN:(NS00040739);PubChem class - safety and toxic;PubChem:(119846 7537678 7537682 11183512 11907656 57608102 59203337 130436367)	67371010	216.13857	630.8069958162307	7071_sirius_7481	7481
-6081	1	1	1	1	0.1923647133706823	-279.70630404225835	0.0	18.01177103245299	C42H48O12	[M + H3N + H]+	GYHMHLLTYRDKBW	InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3	[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate	CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C=CC4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5	4.0	5321679;10462754	COCONUT:(CNP0225881);KNApSAcK:(41156);Natural Products:(UNPD228464 UNPD121819 UNPD157898);PubChem:(5321679 10462754);SuperNatural:(SN00317584 SN00339873 SN00168677)	3178514	762.34876	611.345625	6644_sirius_7015	7015
-6082	1	1	2	2	0.19231291233435827	-104.1723456275801	0.9999999999999999	67.48188126630681	C13H14O3	[M + H]+	JZZYAPMXSFSFKU	InChI=1S/C13H14O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h4-8H,2-3,9H2,1H3	1-Hexen-3-one, 1-(1,3-benzodioxol-5-yl)-	CCCC(=O)C=CC1=CC2=C(C=C1)OCO2	3.02769113	41979;6434534	PubChem:(41979 6434534);PubChem class - safety and toxic	67108866	219.10197	746.835	9303_sirius_9944	9944
-6083	1	2	4	8	0.19227475023733903	-229.42411501716774	0.606030150753769	80.41685926366063	C15H14O11	[M + H3N + H]+	OUWOVSUGDPWIBY	InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)	null	C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O	-0.600000024	24797519;69118083	COCONUT:(CNP0170071);HMDB:(40572);Natural Products:(UNPD19920 UNPD76969 UNPD5884 UNPD92356 UNPD226822);PubChem:(24797519 69118083);SuperNatural:(SN00354621 SN00293637 SN00312902 SN00256540);PubChem class - bio and metabolites;KEGG Mine	8609890314	388.08858	105.5869921875	583_sirius_596	596
-6084	1	1	1	1	0.1922440715631833	-137.35748079242146	0.9999999999999999	142.13199460708816	C15H21NO	[M + H]+	VFLPICJWFQLLSY	InChI=1S/C15H21NO/c1-2-14(16-11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3	1-phenyl-2-piperidin-1-ylbutan-1-one	CCC(C(=O)C1=CC=CC=C1)N2CCCCC2	3.4000001	20461540;121491555;121491557	NORMAN:(NS00018441);Training Set;PubChem:(20461540 121491555 121491557);additional	802818	232.17	674.981875	8004_sirius_8509	8509
-6085	1	1	1	1	0.19223901795041992	-104.24377655433648	0.9999999999999999	53.26277350486648	C14H12O3	[M + H]+	LGJXZWFPIDESNQ	InChI=1S/C14H12O3/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9,15H,1H3	4-[(4-methoxyphenyl)carbonyl]phenol	COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O	2.82747674	186743	PubChem class - safety and toxic;PubChem:(186743);KEGG Mine	8657043458	229.08607	674.06	7974_sirius_8477	8477
-6086	1	1	1	1	0.19209788669299918	-55.650458588251624	0.9999999999999999	80.79783008937537	C21H36O11	[M + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	465.23399	327.59	2461_sirius_2534	2534
-6087	1	1	1	1	0.19203576553565366	-40.14174293012043	0.9999999999999999	129.6340668756014	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17993	753.0689380364557	9410_sirius_10061	10061
-6088	1	1	1	1	0.19195448021804726	-228.07446581481412	0.9999999999999999	57.37997387319681	C29H46O8	[M - H2O + H]+	UWFCFVQTAHITKV	InChI=1S/C29H46O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3	null	CC(=O)OC1CC2C(=O)C=C3C(C2(CC1O)C)CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C	1.0	10951463;54375502;138911421	COCONUT:(CNP0216237);Natural Products:(UNPD1137 UNPD40899);PubChem:(10951463 54375502 138911421);SuperNatural:(SN00274038 SN00369554);PubMed	3178562	505.31687	816.245	10135_sirius_10855	10855
-6089	1	1	1	1	0.19194596071038753	-392.62151344763333	0.9999999999999999	128.5046580073455	C23H31NO7	[M + H]+	RTGDFNSFWBGLEC	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3	Munoloc	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O	3.20000005	4271;5281078;5353799;10455632;25207697;25232953;25232955;25232956;25241480;25241481;25241486;45039975;71434261	HMDB:(14826);ZINC bio:(ZINC21297660 ZINC22064264);additional;HSDB:(128794-94-5);MeSH:(5281078);PubMed;NORMAN:(NS00006994);COCONUT:(CNP0199389);PubChem:(4271 5281078 5353799 10455632 25207697 25232953 25232955 25232956 25241480 25241481 25241486 45039975 71434261);CHEBI:(93612 8764);PubChem class - bio and metabolites;KEGG:(C07908);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-14603)	120351598	434.21783	617.505	6760_sirius_7145	7145
-6090	1	1	1	1	0.19186806067489373	-123.19396801016912	0.9999999999999999	126.80370732234768	C28H40O3	[M + H]+	VVUPQSRSJMZZQI	InChI=1S/C28H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-28(6)17-15-24-25(19-29)26(30)18-23(5)27(24)31-28/h10,12,14,18-19,30H,7-9,11,13,15-17H2,1-6H3	6-hydroxy-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-5-carbaldehyde	CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=O)O	8.60000038	21579169	COCONUT:(CNP0254563);Natural Products:(UNPD171695);PubChem:(21579169);SuperNatural:(SN00257564)	3178498	425.3058	1025.0547220507765	13001_sirius_14022	14022
-6091	1	1	3	3	0.1918538932279447	-51.58713610785702	0.9999999999999999	129.51309173604764	C22H26O7	[M - H2O + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	385.16523	535.4275	5192_sirius_5420	5420
-6092	1	1	1	1	0.19178714978135836	-110.49039970712633	0.9999999999999999	46.34744691488579	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.21546	358.4792578125	2858_sirius_2942	2942
-6093	1	1	1	1	0.19177491689474427	-238.02283347037203	0.9999999999999999	65.69657608970327	C32H34N2O6	[M + H]+	IEIIDTPGDULIBF	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	4.5	102480094	COCONUT:(CNP0216231);Natural Products:(UNPD212034 UNPD161167 UNPD109632);PubChem:(102480094);SuperNatural:(SN00354838 SN00300109)	3178498	543.24954	645.567383665815	7402_sirius_7850	7850
-6094	1	1	1	1	0.19176022823256608	-198.97378162640433	0.9999999999999999	21.83321704639315	C16H21NO2	[M + Na]+	GQCPXSPJJBYXGG	InChI=1S/C16H21NO2/c1-13(2)12-17-16(19)7-5-3-4-6-14-8-10-15(18)11-9-14/h3-5,7-11,13,18H,6,12H2,1-2H3,(H,17,19)	(E,E)-6-(4-Hydroxyphenyl)-N-(2-methylpropyl)-2,4-hexadienamide	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)O	3.5	6449390	PubChem class - safety and toxic;PubChem:(6449390);KEGG Mine	8657043458	282.14705	674.51	7989_sirius_8493	8493
-6095	1	1	1	1	0.1917332290055815	-24.01747356246294	0.9999999999999999	55.21277726401503	C17H14O6	[M + H]+	ROCUOVBWAWAQFD	InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3	Velutin	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O	2.63160825	5464381	COCONUT:(CNP0092353 CNP0170380);KNApSAcK:(3867);Natural Products:(UNPD127333);PubChem:(5464381);SuperNatural:(SN00157532);additional;MeSH:(5464381);Training Set;PubMed;KEGG Mine	8593653846	315.08673	589.6224060440063	6238_sirius_6576	6576
-6096	1	1	1	1	0.19164879190335668	-267.8714380065414	0.9999999999999999	54.16015598835814	C24H32O16	[M + H]+	VKQOWXPZZKINND	InChI=1S/C24H32O16/c1-9(25)31-17-15-7-8-16(36-15)18(19(17)32-10(2)26)37-23-21(34-12(4)28)20(33-11(3)27)22(35-13(5)29)24(38-23)40-39-14(6)30/h15-24H,7-8H2,1-6H3	1,6-Anhydrolactose hexaacetate	CC(=O)OC1C2CCC(O2)C(C1OC(=O)C)OC3C(C(C(C(O3)OOC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0.100000001	3082246;50909284	MeSH:(3082246);PubChem:(3082246 50909284);PubMed	70	577.17747	283.74484375	1785_sirius_1831	1831
-6097	1	1	3	3	0.19162990730019613	-143.154215839256	0.9999999999999999	62.765397737254006	C14H15NO	[M + H]+	OOFBEJNEUVLZOW	InChI=1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2	4-(3-Phenylpropyl)pyridine 1-oxide	C1=CC=C(C=C1)CCCC2=CC=[N+](C=C2)[O-]	2.5999999	688320	PubChem:(688320);NORMAN:(NS00038674)	262146	214.12309	560.871875	5673_sirius_5950	5950
-6098	1	1	1	1	0.19159230448000006	-200.24906846930872	0.9999999999999999	54.12525362713657	C20H23NO3	[M + Na]+	XTWSPLKYDVUQCI	InChI=1S/C20H23NO3/c1-23-18-8-4-16(5-9-18)20(22)17-6-10-19(11-7-17)24-15-14-21-12-2-3-13-21/h4-11H,2-3,12-15H2,1H3	Pemobp	COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCCN3CCCC3	3.70000005	128856	MeSH:(128856);PubChem:(128856);PubMed	70	348.15711	693.4519097518921	8338_sirius_8891	8891
-6099	1	1	1	4	0.1915748603972883	-202.2845918994725	0.898994974874372	10.993170319578605	C18H19NO3	[M + H]+	VLMJDZQHHMSRSZ	InChI=1S/C18H19NO3/c1-20-16-4-2-13(3-5-16)10-19-7-6-14-8-17-18(22-12-21-17)9-15(14)11-19/h2-5,8-9H,6-7,10-12H2,1H3	null	COC1=CC=C(C=C1)CN2CCC3=CC4=C(C=C3C2)OCO4	3.41353917	""	COCONUT:(CNP0147559);Natural Products:(UNPD184048);SuperNatural:(SN00234805)	3178496	298.14429	217.381875	979_sirius_1006	1006
-6100	1	1	1	1	0.19152986401135086	-113.36954350599721	0.9999999999999999	130.71002387303471	C17H26O3	[M + H]+	IAZFTGJFUYMIBY	InChI=1S/C17H26O3/c1-10(2)13-9-14(20-12(4)18)17(5)8-6-7-11(3)15(17)16(13)19/h13-14,16,19H,1,6-9H2,2-5H3	null	CC1=C2C(C(CC(C2(CCC1)C)OC(=O)C)C(=C)C)O	3.32974362	""	COCONUT:(CNP0246506);Natural Products:(UNPD214370)	2129920	279.19602	684.748125	8194_sirius_8729	8729
-6101	1	1	1	1	0.19151245712861747	-302.3881594521969	0.9989949748743718	56.40640837235513	C29H30N2O7	[M + H]+	PLNRXNZWMSENFG	InChI=1S/C29H30N2O7/c32-26(30-18-27(33)36-19-22-10-4-1-5-11-22)17-16-25(28(34)37-20-23-12-6-2-7-13-23)31-29(35)38-21-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,32)(H,31,35)	Ambcb6066292	C1=CC=C(C=C1)COC(=O)CNC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	3.9000001	2883921;16402573;40786146	COCONUT:(CNP0386160);PubChem:(2883921 16402573 40786146);SuperNatural:(SN00077452);PubMed;ZINC bio:(ZINC08687374)	3153986	519.21326	557.7593749999999	5605_sirius_5879	5879
-6102	1	1	1	2	0.19142843037414078	-343.84886744307664	0.9085427135678392	47.36755484244427	C20H25NO7	[M + H]+	MTSBOWIATLFZGS	InChI=1S/C20H25NO7/c1-7-21-10-13(19(22)27-5)17(14(11-21)20(23)28-6)12-8-15(24-2)18(26-4)16(9-12)25-3/h8-11,17H,7H2,1-6H3	dimethyl 1-ethyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate	CCN1C=C(C(C(=C1)C(=O)OC)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)OC	2.20000005	1286374	PubChem:(1286374);COCONUT:(CNP0154068)	2097154	392.17118	573.79138671875	5883_sirius_6182	6182
-6103	1	4	1	2	0.19131807007297064	-1083.19223927273	0.9487437185929648	52.989350832589864	C46H60N2O6	[M + H]+	KSULHIURFPUFSZ	InChI=1S/C46H60N2O6/c1-29-12-5-6-25-54-40-21-10-17-33-28-46(43(52)42(33)36(40)19-8-15-30(2)14-7-13-29)38(20-11-24-49)34(22-23-45(46,4)53)31(3)39(50)26-32-16-9-18-35-37(32)27-41(51)48-44(35)47/h8-9,13,15-16,18-19,33,38,40,42-44,49,52-53H,2,7,10-12,14,17,20-28,47H2,1,3-4H3,(H,48,51)	null	CC1=CCCC(=C)C=CC=C2C(CCCC3C2C(C4(C3)C(C(=C(C)C(=O)CC5=C6CC(=O)NC(C6=CC=C5)N)CCC4(C)O)CCCO)O)OCC#CC1	6.82534599	""	COCONUT:(CNP0322219)	2097152	737.45278	795.9203125	9911_sirius_10612	10612
-6104	1	1	1	1	0.19131024695012433	-213.83077476001077	0.9999999999999999	130.53031974327027	C19H23NO4	[M + H]+	IZVWGCYQLXQLMK	InChI=1S/C19H23NO4/c1-13(10-14-8-6-5-7-9-14)20-19(21)15-11-16(22-2)18(24-4)17(12-15)23-3/h5-9,11-13H,10H2,1-4H3,(H,20,21)	Ambcb7354188	CC(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	29032;888468;888469	PubChem:(29032 888468 888469);PubChem class - safety and toxic	67108866	330.17021	644.0	7365_sirius_7811	7811
-6105	1	1	1	1	0.19131000636613668	-3.2653244223554347	0.9999999999999999	103.84429684214872	C26H28O14	[M + H]+	MMDUKUSNQNWVET	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 3	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O	-2.20000005	182689;185958;442619;442658;3550102;5320110;13644669;11972480;21550921;20841899;21722005;22524412;44182918;44257663;44257664;44257668;44257698;44257700;49794094;93472736;93472737;93472738;93472739;118701405;124871091;124871092;124871093;131707497;133562575;138107387;138454316	HMDB:(33571);SuperNatural:(SN00231419 SN00038590 SN00345022 SN00038593 SN00163779 SN00354425 SN00162112 SN00248264 SN00157186 SN00258880 SN00038591 SN00177899 SN00396586 SN00038592 SN00280441);ZINC bio:(ZINC38139577 ZINC38139578 ZINC38139579 ZINC38139580);additional;MeSH:(182689 442658 3550102 44257663 138454316);PubMed;COCONUT:(CNP0217099 CNP0330566);KNApSAcK:(6177);Natural Products:(UNPD137137 UNPD8691 UNPD100802 UNPD114224 UNPD133735 UNPD138571 UNPD212969 UNPD54546 UNPD172902 UNPD14496 UNPD29294);PubChem:(182689 185958 442619 442658 3550102 5320110 13644669 11972480 21550921 20841899 21722005 22524412 44182918 44257663 44257664 44257668 44257698 44257700 49794094 93472736 93472737 93472738 93472739 118701405 124871091 124871092 124871093 131707497 133562575 138107387 138454316);CHEBI:(139467 9047 7513 142905);PubChem class - bio and metabolites;KEGG:(C10181 C10110)	20488574	565.15618	267.3693258697913	1553_sirius_1593	1593
-6106	1	1	1	1	0.19129043148424196	-168.84540858462438	0.9949748743718592	5.04784718351539	C16H19NO5	[M + K]+	QBSQNEKMBXTFLB	InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-5,9-10H,6-8H2,1-3H3	null	COC1=CC(=CC(=C1OC)OC)CCC(=O)N2CC=CC2=O	1.86034572	""	COCONUT:(CNP0275288);Natural Products:(UNPD146600);SuperNatural:(SN00288244)	3178496	344.0896	515.1026342773437	4792_sirius_4992	4992
-6107	1	2	1	10	0.19122618732078792	-110.03228353354888	0.135678391959799	31.770632496349094	C29H24O12	[M + H]+	IPMYMEWFZKHGAX	InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)	Theaflavin	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O	0.600000024	114777;4263901;59148461;135568378;135579752;136052237;137017506;135867780;137060375;135911695;137095808;137095809;136226338;137137128;137148312;135999149;137185898;136772796;135403798;135438671;136453467;136479306;136494776;138395124	HMDB:(29256);SuperNatural:(SN00294985 SN00224784 SN00381716);additional;MeSH:(135403798 135438671 135568378 135911695 136453467);PubMed;COCONUT:(CNP0209303);KNApSAcK:(9348);Natural Products:(UNPD13475 UNPD88594 UNPD18426 UNPD182101);PubChem:(114777 4263901 59148461 135568378 135579752 136052237 137017506 135867780 137060375 135911695 137095808 137095809 136226338 137137128 137148312 135999149 137185898 136772796 135403798 135438671 136453467 136479306 136494776 138395124);CHEBI:(136609);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubChem class - drug	121159806	565.1325	588.85	6214_sirius_6550	6550
-6108	1	1	1	1	0.1911966151425183	-37.572675845494246	0.9999999999999999	91.06691185074078	C45H80O10	[M + H3N + H]+	UHPLILYACSUFNX	InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39,42-46,49-51H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3	1-18:0-2-18:3-monogalactosyldiacylglycerol	CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	391318;6368376;5469581;10795318;10056023;15282684;134770301	COCONUT:(CNP0215425);Natural Products:(UNPD45267);PubChem:(391318 6368376 5469581 10795318 10056023 15282684 134770301);SuperNatural:(SN00298585);Biocyc:(CPD-8318)	3180546	798.60969	1017.0158837890625	12899_sirius_13914	13914
-6109	1	1	1	5	0.191167798118064	-185.71168689271948	0.6613065326633166	20.813992137846775	C16H21NO3	[M + Na]+	WQISKJZRURINCI	InChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)	N-Cinnamoyl-D,L-norleucine methyl ester	CCCCC(C(=O)OC)NC(=O)C=CC1=CC=CC=C1	3.31156826	6449723;14432651;78410683	PubChem:(6449723 14432651 78410683);PubChem class - safety and toxic	67108866	298.14207	496.155	4502_sirius_4672	4672
-6110	1	1	1	1	0.19111065120546117	-251.26841695412807	0.9999999999999999	41.51886220006653	C22H22N2O4	[M - H2O + H]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	361.15525	533.0963867531018	5125_sirius_5345	5345
-6111	1	1	1	1	0.1910144782261209	-343.93529282748347	0.9999999999999999	51.929025337341656	C30H27N3O5	[M + H]+	QLQRWPUYAJWMSG	InChI=1S/C30H27N3O5/c1-3-37-24-14-11-22(12-15-24)30(36)38-27-16-13-21-8-4-5-10-25(21)26(27)18-32-33-28(34)19-31-29(35)23-9-6-7-20(2)17-23/h4-18H,3,19H2,1-2H3,(H,31,35)(H,33,34)	[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate	CCOC1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)C=NNC(=O)CNC(=O)C4=CC=CC(=C4)C	5.5	3858201;5941090;9639193	PubChem:(3858201 5941090 9639193);PubChem class - safety and toxic	67108866	510.20319	571.3325	5824_sirius_6117	6117
-6112	1	1	1	1	0.19094997164464944	-210.62875011115628	0.9999999999999999	89.47878296227933	C27H25NO5	[M + Na]+	QOXYGLLNVGFXJW	InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)	N-(2,5-dimethylphenyl)-2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetamide	CCC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=C(C=CC(=C4)C)C	5.69999981	1189600	PubChem:(1189600);PubMed;CHEBI:(121871)	98	466.16279	622.173828125	6850_sirius_7242	7242
-6113	1	1	1	3	0.19094744774865582	-350.53908721156967	0.9929648241206029	47.78953613775647	C8H9N2O4PS	[M + H]+	RFCZOEAGRJVOQW	InChI=1S/C8H9N2O4PS/c1-9-15(16)13-5-6-4-7(10(11)12)2-3-8(6)14-15/h2-4H,5H2,1H3,(H,9,16)	N-methyl-6-nitro-2-sulfanylidene-4H-1,3,2	CNP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]	2.20000005	3076153	PubChem:(3076153);PubChem class - safety and toxic	67108866	261.00839	232.86570617675784	1149_sirius_1180	1180
-6114	1	1	1	4	0.1908601054446888	-459.1563137686125	0.5427135678391961	34.69323905725949	C17H27N3O15P2	[M + H]+	QULUVRDLMBXPHO	InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)	Dtdp-4,6-Dideoxy-4-Formamido-Glucose	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O	-4.80000019	72206653;102525302;129626787	PubChem:(72206653 102525302 129626787);CHEBI:(138034 138660);Biocyc:(CPD-21402);PubChem class - bio and metabolites	16779298	576.09923	62.988984375	224_sirius_232	232
-6115	1	1	1	1	0.19082886649633077	-69.22342769869041	0.9999999999999999	92.27444125700754	C22H30O6	[M + H]+	RLRKIWSBYUZHIJ	InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3	Pregomisin	CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O	4.9000001	181796;11315296	COCONUT:(CNP0200951);KNApSAcK:(31082);Natural Products:(UNPD100782 UNPD45767);PubChem:(181796 11315296);SuperNatural:(SN00020581);ZINC bio:(ZINC14437599);PubMed	3186770	391.21217	542.0996875000001	5325_sirius_5564	5564
-6116	1	1	2	2	0.19079636972110328	-38.366881063286414	0.9999999999999999	201.69809736937685	C15H18O3	[M + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	247.13329	471.68776611328127	4173_sirius_4321	4321
-6117	1	1	1	1	0.1907894584642457	-311.9221068819859	0.9999999999999999	37.40880677077011	C26H35NO4	[M + H]+	ODWKEQAUZHUXKA	InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3	1-(3,4-dimethoxyphenyl)-N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]methanimine	CC1(CC(CCO1)C(CCN=CC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.69999981	4680820;7076910;7076911;7076912;7076913	COCONUT:(CNP0225335 CNP0259344);PubChem:(4680820 7076910 7076911 7076912 7076913);SuperNatural:(SN00067813 SN00067818 SN00067817 SN00067815);ZINC bio:(ZINC04026937 ZINC04026938 ZINC04026939 ZINC04026940)	3153922	426.26471	892.530625	11122_sirius_11908	11908
-6118	1	1	3	3	0.19077166414643587	-123.51856129073555	0.9999999999999999	55.78696591030704	C14H13NO	[M + H]+	IRMSAKOLFSBQJH	InChI=1S/C14H13NO/c1-11(16)15-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10H,1H3,(H,15,16)	3-Acetamidobiphenyl	CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2	2.97022009	16448	MeSH:(16448);PubChem:(16448);PubMed	70	212.1074	438.04796875	3700_sirius_3818	3818
-6119	1	1	1	1	0.19075343426406183	-311.52872545099376	0.9979899497487437	24.88683079698744	C28H28N2O5	[M + H]+	MLAUSULBYMVQSR	InChI=1S/C28H28N2O5/c1-4-35-24-11-7-20(8-12-24)28(32)30(17-19-5-9-23(33-2)10-6-19)18-22-15-21-16-25(34-3)13-14-26(21)29-27(22)31/h5-16H,4,17-18H2,1-3H3,(H,29,31)	Oprea1_337197	CCOC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OC)CC3=CC4=C(C=CC(=C4)OC)NC3=O	4.0999999	3194161	PubChem:(3194161);PubMed;CHEBI:(115007)	98	473.20784	366.59625	2963_sirius_3051	3051
-6120	1	1	2	2	0.19071309105375053	-377.7731688226503	0.9999999999999999	58.69901767999088	C23H37NO4S	[M - H2O + H]+	UXCHMBHXDPYTLR	InChI=1S/C23H37NO4S/c1-17(2)8-6-11-22(4)12-7-13-23(5)19(18(3)9-10-20(22)23)16-21(25)24-14-15-29(26,27)28/h6,8,11,19-20H,3,7,9-10,12-16H2,1-2,4-5H3,(H,24,25)(H,26,27,28)	Rel-Clathrimide A	CC(=CC=CC1(CCCC2(C1CCC(=C)C2CC(=O)NCCS(=O)(=O)O)C)C)C	4.69999981	60155239	COCONUT:(CNP0267610);Natural Products:(UNPD220914);PubChem:(60155239);PubMed	2129986	406.24175	467.01131637573246	4104_sirius_4246	4246
-6121	1	1	1	1	0.19071253176818562	-361.11709704422145	0.9999999999999999	139.43053024606587	C20H16O5	[M + H]+	ZMQXYVSUOCWFOW	InChI=1S/C20H16O5/c1-12(2)10-22-14-4-5-15-17(9-14)25-19(20(15)21)8-13-3-6-16-18(7-13)24-11-23-16/h3-9H,1,10-11H2,2H3	2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one	CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC4=C(C=C3)OCO4)O2	4.5999999	1793160;4836747	COCONUT:(CNP0387291);PubChem:(1793160 4836747);SuperNatural:(SN00075279);ZINC bio:(ZINC05789399)	3153922	337.10739	647.11	7414_sirius_7863	7863
-6122	1	1	1	1	0.19067821437585258	-163.88104955375096	0.9999999999999999	60.67698383657299	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24921	325.74187500000005	2429_sirius_2501	2501
-6123	1	1	1	1	0.19066566832477205	-142.3750107326498	0.9999999999999999	61.70342609445119	C17H27NO	[M + H]+	OUKQSUHJPOBLMG	InChI=1S/C17H27NO/c1-4-7-15-12-18(3)13-17(15,10-5-2)14-8-6-9-16(19)11-14/h6,8-9,11,15,19H,4-5,7,10,12-13H2,1-3H3	3-(1-methyl-3,4-dipropylpyrrolidin-3-yl)phenol	CCCC1CN(CC1(CCC)C2=CC(=CC=C2)O)C	4.5999999	200297	PubChem:(200297);PubChem class - safety and toxic	67108866	262.2166	740.8262500000001	9230_sirius_9865	9865
-6124	1	1	1	1	0.19061962414362843	-258.77487161381725	0.9999999999999999	99.29803363868332	C38H50O7	[M + H3N + H]+	ISSDTQKSAPGZMB	InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3	Garcimultiflorone E	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC(C(=C)C)O)C(=C)C)C	9.30000019	46919308;76073622;102042881;118707665;118707666	COCONUT:(CNP0329843);Natural Products:(UNPD76074);PubChem:(46919308 76073622 102042881 118707665 118707666);SuperNatural:(SN00276122);PubMed;KEGG Mine	8593113154	636.39026	1016.6321875	12904_sirius_13920	13920
-6125	1	1	1	1	0.19053244763315233	-122.7129626767235	0.9999999999999999	134.3678462352785	C22H37NO3	[M + H]+	QRMZDMUHHZLRMH	InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)	20-hydroxy AEA	C(CCC=CCC=CCC=CCC=CCCCC(=O)NCCO)CCO	3.79999995	35027640;53394612	COCONUT:(CNP0081772);HMDB:(13630);PubChem:(35027640 53394612);CHEBI:(136992);ZINC bio:(ZINC27646086);additional;PubChem class - bio and metabolites;Training Set;KEGG Mine	8609357866	364.28525	630.57125	7055_sirius_7464	7464
-6126	1	1	1	1	0.19050542696780537	-303.2917326897305	0.9999999999999999	125.27745266219036	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31652	966.9909765625	12283_sirius_13199	13199
-6127	1	1	2	3	0.19048547480897696	-309.1706916713198	0.9999999999999999	90.5229831198384	C14H11NO7	[M + H]+	SGWGZSCMNQNCEK	InChI=1S/C14H11NO7/c16-10-2-1-6(13(19)20)3-8(10)15-9-4-7(14(21)22)5-11(17)12(9)18/h1-5,15-18H,(H,19,20)(H,21,22)	null	C1=CC(=C(C=C1C(=O)O)NC2=C(C(=CC(=C2)C(=O)O)O)O)O	0.997986555	""	COCONUT:(CNP0108029);Natural Products:(UNPD227088)	2129920	306.06144	91.62624249690495	539_sirius_550	550
-6128	1	1	1	1	0.19045505419011746	-179.8311522911137	0.9999999999999999	115.02358501679701	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31076	969.8859375	12341_sirius_13265	13265
-6129	1	4	1	1	0.1904027334099498	-602.8241414841058	0.9944723618090452	22.230828818807225	C43H60N2O6	[M + H]+	UWSBIFSLCGBVRM	InChI=1S/C43H60N2O6/c1-38(2,18-14-27-17-21-45-34(44)22-27)42(6,49)37-36(51-37)41(5,48)33-16-20-43(50)31-24-32(47)30-23-29(46)15-19-39(30,3)35(31)28(25-40(33,43)4)13-12-26-10-8-7-9-11-26/h7-11,17,21-22,24,28-30,33,35-37,46,48-50H,12-16,18-20,23,25H2,1-6H3,(H2,44,45)/p+1	null	CC12CCC(CC1C(=O)C=C3C2C(CC4(C3(CCC4C(C)(C5C(O5)C(C)(C(C)(C)CCC6=CC(=[NH+]C=C6)N)O)O)O)C)CCC7=CC=CC=C7)O	0.0	""	COCONUT:(CNP0421276);SuperNatural:(SN00172156)	3145728	701.45309	787.214375	9831_sirius_10525	10525
-6130	1	1	1	1	0.1903927090306216	-132.2661183557182	0.9969849246231155	44.59087045012065	C19H30O10	[M + Na]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	441.17396	397.04458496093747	3310_sirius_3415	3415
-6131	1	1	1	1	0.19038374915230621	-3.9464009935702427	0.9999999999999999	116.40324357039577	C26H28O14	[M + H]+	MMDUKUSNQNWVET	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 3	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O	-2.20000005	182689;185958;442619;442658;3550102;5320110;13644669;11972480;21550921;20841899;21722005;22524412;44182918;44257663;44257664;44257668;44257698;44257700;49794094;93472736;93472737;93472738;93472739;118701405;124871091;124871092;124871093;131707497;133562575;138107387;138454316	HMDB:(33571);SuperNatural:(SN00231419 SN00038590 SN00345022 SN00038593 SN00163779 SN00354425 SN00162112 SN00248264 SN00157186 SN00258880 SN00038591 SN00177899 SN00396586 SN00038592 SN00280441);ZINC bio:(ZINC38139577 ZINC38139578 ZINC38139579 ZINC38139580);additional;MeSH:(182689 442658 3550102 44257663 138454316);PubMed;COCONUT:(CNP0217099 CNP0330566);KNApSAcK:(6177);Natural Products:(UNPD137137 UNPD8691 UNPD100802 UNPD114224 UNPD133735 UNPD138571 UNPD212969 UNPD54546 UNPD172902 UNPD14496 UNPD29294);PubChem:(182689 185958 442619 442658 3550102 5320110 13644669 11972480 21550921 20841899 21722005 22524412 44182918 44257663 44257664 44257668 44257698 44257700 49794094 93472736 93472737 93472738 93472739 118701405 124871091 124871092 124871093 131707497 133562575 138107387 138454316);CHEBI:(139467 9047 7513 142905);PubChem class - bio and metabolites;KEGG:(C10181 C10110)	20488574	565.15611	274.7471875	1665_sirius_1707	1707
-6132	1	1	2	2	0.19034550155233676	-113.54762274174806	0.9999999999999999	253.29254035055814	C20H20O5	[M + H]+	UPFLOKGWIOFTJJ	InChI=1S/C20H20O5/c1-4-9-23-16-7-5-14(10-18(16)22-3)13(2)20(21)15-6-8-17-19(11-15)25-12-24-17/h4-8,10-11,13H,1,9,12H2,2-3H3	null	CC(C1=CC(=C(C=C1)OCC=C)OC)C(=O)C2=CC3=C(C=C2)OCO3	4.19999981	101663169;101663170	COCONUT:(CNP0283670);Natural Products:(UNPD76081 UNPD153226);PubChem:(101663169 101663170);SuperNatural:(SN00315225)	3178498	341.13866	671.041640625	7905_sirius_8397	8397
-6133	1	1	1	1	0.19032097530018255	-186.86978025150796	0.9999999999999999	60.88257975943652	C14H17NO2	[M + H]+	LAPTWLCIZWFMJK	InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3	1-(m-Methoxycinnamoyl)pyrrolidine	COC1=CC=CC(=C1)C=CC(=O)N2CCCC2	2.29999995	595057;5373710;97305726	COCONUT:(CNP0238504);HMDB:(38839);Natural Products:(UNPD158048 UNPD218033);PubChem:(595057 5373710 97305726);SuperNatural:(SN00226915);ZINC bio:(ZINC14504899);PubChem class - bio and metabolites	19963914	232.1335	447.8477761810331	3867_sirius_3992	3992
-6134	1	1	1	1	0.1902812379068829	-891.6704516453644	0.8447236180904522	30.940586875729792	C44H70N2O4	[M + H]+	CBOPAFQUJNOVCJ	InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3/p+1	null	CC1CCC2C(C3CCC4C(C3C[NH+]2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O	0.0	""	COCONUT:(CNP0098352);SuperNatural:(SN00169380)	3145728	691.54113	921.13	11571_sirius_12415	12415
-6135	1	1	1	1	0.19025973467070273	-158.4060771904284	0.9999999999999999	139.46741305336485	C23H30O4	[M + H]+	URXWVWVPMJSAJD	InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3	Megestil	CC(=O)C1(CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)OC(=O)C	3.20000005	1551403;200136;3839280;7061046;16627196;27512833;40522826;40522827;117066180;125036155;125036156;124900515;124437215;131700336	COCONUT:(CNP0385126);PubChem:(1551403 200136 3839280 7061046 16627196 27512833 40522826 40522827 117066180 125036155 125036156 124900515 124437215 131700336);SuperNatural:(SN00064580);CHEBI:(6723);ZINC bio:(ZINC03881640);Training Set;PubMed;KEGG Mine	8593104994	371.22202	801.75	9960_sirius_10667	10667
-6136	1	1	2	2	0.19025539880169604	-118.03326568646969	0.9999999999999999	101.57404509441997	C15H18O5	[M + H]+	ATNSJLDBJQDEBF	InChI=1S/C15H18O5/c1-9(16)12(10(2)17)6-11-7-13(18-3)15(20-5)14(8-11)19-4/h6-8H,1-5H3	null	CC(=O)C(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)C	1.79999995	67772502	NORMAN:(NS00001479);MeSH:(67772502);PubChem class - safety and toxic;PubChem:(67772502);PubMed	67371078	279.12313	525.2237499999999	4952_sirius_5161	5161
-6137	1	1	1	1	0.1902112400518283	-137.57633469214704	0.9512562814070352	5.458347563065074	C22H39NO2	[M + Na]+	ULQWKETUACYZLI	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	Anandamide (20.3,n-6)	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	6.0	2184;5282272;5353407	COCONUT:(CNP0362593);HMDB:(13625);PubChem:(2184 5282272 5353407);CHEBI:(34488 93379);ZINC bio:(ZINC04654957 ZINC15149675);additional;PubChem class - bio and metabolites;MeSH:(5282272);KEGG:(C13828);Training Set;PubMed	19423598	372.2878	934.9175	11776_sirius_12636	12636
-6138	1	3	1	9	0.19020680418788072	-127.09499121203957	0.05979899497487438	50.63624992244924	C33H56O10	[M + H]+	IWGAWRNAVDMCGX	InChI=1S/C33H56O10/c1-16(14-34)5-8-22(36)17(2)26-23(37)12-21-20-7-6-18-11-19(42-31-30(41)29(40)28(39)25(15-35)43-31)9-10-32(18,3)27(20)24(38)13-33(21,26)4/h6,16-17,19-31,34-41H,5,7-15H2,1-4H3	null	CC(CCC(C(C)C1C(CC2C1(CC(C3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)O)CO	1.5	53466476;70698252	COCONUT:(CNP0085246);MeSH:(70698252);PubChem:(53466476 70698252);PubMed;CHEBI:(69853)	2097254	613.39379	924.49375	11619_sirius_12467	12467
-6139	1	1	1	1	0.19014602562835947	-233.16354527474726	0.9999999999999999	91.05250468720736	C29H50N2O2	[M + H]+	JWTWRSVTLZQQAI	InChI=1S/C29H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(32)30-27(25-31-23-18-19-24-31)29(33)26-20-15-14-16-21-26/h14-16,20-21,27,29,33H,2-13,17-19,22-25H2,1H3,(H,30,32)	Hexadecanamide,N-[(1R,2R)-2-hydroxy-2-phenyl-1-(1-pyrrolidinylmethyl)ethyl]-	CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC=CC=C2)O	8.30000019	9868804;9868805;9912030;9933875;101940853	MeSH:(9868804);PubChem:(9868804 9868805 9912030 9933875 101940853);PubMed	70	459.39522	896.7175	11181_sirius_11973	11973
-6140	1	1	1	1	0.19012353144474986	-454.0233678332569	0.9999999999999999	45.78538477238217	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31617	932.1038598632813	11758_sirius_12617	12617
-6141	1	1	2	2	0.19011833410160725	-78.56238299228993	0.9999999999999999	64.839131426583	C22H26O7	[M - H2O + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	385.16543	556.7114638767391	5604_sirius_5878	5878
-6142	1	1	3	3	0.1900275954819785	-146.1266732463576	0.9999999999999999	105.32522836150449	C27H36O3	[M - H2O + H]+	FLGJKPPXEKYCBY	InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3	Quingestanol acetate (USAN)	CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)C#C	5.30000019	18142;133157;22246747;50986309;56843034	NORMAN:(NS00047430);COCONUT:(CNP0170168);PubChem:(18142 133157 22246747 50986309 56843034);CHEBI:(135661);MeSH:(18142);PubMed	2359398	391.26381	814.0971286773681	10113_sirius_10833	10833
-6143	1	1	1	1	0.19000835680187603	-205.41510446225712	0.9999999999999999	66.00845118624304	C25H36O6	[M + H3N + H]+	RGDGFPUBWJTQHJ	InChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29)	Boletinin J	CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C(=O)O	6.0	11362497	COCONUT:(CNP0165037);Natural Products:(UNPD185973);PubChem:(11362497);SuperNatural:(SN00354652);PubMed	3178562	450.28573	710.0341763305664	8678_sirius_9254	9254
-6144	1	1	1	1	0.18998558929149478	-156.70236440005183	0.9999999999999999	133.17696789370936	C28H46O3	[M + H]+	LLPKQBJHBHLEIV	InChI=1S/C28H46O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-26,29-31H,3,7-10,13-17H2,1-2,4-6H3	(5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	5.5	5283793;9845600;10094239;10137584;12993354;14701435;14701436;10432868;58992545;91561457;102461641	MeSH:(14701436);PubChem:(5283793 9845600 10094239 10137584 12993354 14701435 14701436 10432868 58992545 91561457 102461641);PubMed	70	431.35266	957.6744352295191	12197_sirius_13106	13106
-6145	1	1	1	1	0.18986528530383767	-106.5319760051441	0.9999999999999999	103.09593504163922	C23H43NO	[M + H]+	PPSREOHNKFETQU	InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3	Piperidine, 1-[(2E)-1-oxo-2-octadecenyl]-	CCCCCCCCCCCCCCCC=CC(=O)N1CCCCC1	8.89999962	12575258;71404007	COCONUT:(CNP0369782);HMDB:(39937);Natural Products:(UNPD103961);PubChem:(12575258 71404007);SuperNatural:(SN00316394);PubChem class - bio and metabolites	19955722	350.34198	1013.7918749999999	12882_sirius_13895	13895
-6146	1	1	1	1	0.1898603254875241	-538.6878067724532	0.970854271356784	35.24173112987488	C32H38N2O11	[M + H]+	TVLMOIIQVIZSBZ	InChI=1S/C32H38N2O11/c1-15(2)8-9-17-12-18(10-11-22(17)40-6)28(37)34-20-13-19-21(35)14-23(16(3)25(19)43-29(20)38)42-30-24(36)26(44-31(33)39)27(41-7)32(4,5)45-30/h8,10-14,24,26-27,30,35-36H,9H2,1-7H3,(H2,33,39)(H,34,37)	null	CC1=C(C=C(C2=C1OC(=O)C(=C2)NC(=O)C3=CC(=C(C=C3)OC)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	3.96378994	""	COCONUT:(CNP0258035)	2097152	627.25503	489.145	4397_sirius_4562	4562
-6147	1	1	1	1	0.189822857913966	-285.51067508461165	0.9999999999999999	68.41702996243356	C18H27NO5	[M + H]+	ZCEYUYRVYFKPRM	InChI=1S/C18H27NO5/c1-18(2,24)11-14(12-20)19-17(23)10-16(22)9-15(21)8-13-6-4-3-5-7-13/h3-7,14,16,20,22,24H,8-12H2,1-2H3,(H,19,23)	null	CC(C)(CC(CO)NC(=O)CC(CC(=O)CC1=CC=CC=C1)O)O	-0.200000003	100636603;100636617;100636637;100636650;102571574	COCONUT:(CNP0348854);Training Set;PubChem:(100636603 100636617 100636637 100636650 102571574);additional	2637826	338.19699	471.71875	4162_sirius_4309	4309
-6148	1	1	1	1	0.1898155974225746	-209.08092874790958	0.9999999999999999	145.3154078598799	C21H23NO4	[M + H]+	MCYJZAKXBGSHDA	InChI=1S/C21H23NO4/c1-24-19-7-6-15(12-16(19)14-22-8-10-25-11-9-22)21-13-18(23)17-4-2-3-5-20(17)26-21/h2-7,12,21H,8-11,13-14H2,1H3	2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2,3-dihydrochromen-4-one	COC1=C(C=C(C=C1)C2CC(=O)C3=CC=CC=C3O2)CN4CCOCC4	2.29999995	1781235;1781236;1781237;1781238;3670446	COCONUT:(CNP0367957);PubChem:(1781235 1781236 1781237 1781238 3670446);SuperNatural:(SN00094871 SN00094872);ZINC bio:(ZINC20112214 ZINC20112216)	3153922	354.17036	667.6819531250001	7749_sirius_8219	8219
-6149	1	1	2	2	0.18980129299016216	-154.21741442681486	0.9999999999999999	87.13620145517768	C13H18O8	[M + H]+	DTKRGJZNRMIPRF	InChI=1S/C13H18O8/c14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-3-1-2-4-8(7)15/h1-4,9-12,14-19H,5-6H2	2,3,4,5,6-pentahydroxyhexyl 2-hydroxybenzoate	C1=CC=C(C(=C1)C(=O)OCC(C(C(C(CO)O)O)O)O)O	-1.15873754	1759463;3778687;7088127;7088128;6569712;25559344;25559349;25559353;86273284;98368653;98368654	COCONUT:(CNP0417309);PubChem:(1759463 3778687 7088127 7088128 6569712 25559344 25559349 25559353 86273284 98368653 98368654);SuperNatural:(SN00071233 SN00071232 SN00071234 SN00055174);ZINC bio:(ZINC02104398 ZINC04064300 ZINC04064301 ZINC04064302)	3153922	303.10809	343.6565625	2669_sirius_2748	2748
-6150	1	1	1	1	0.18980118321099979	-230.52678220414703	0.9999999999999999	75.08588738274966	C23H25NO4	[M + H]+	WXPUYAGZQRNSQF	InChI=1S/C23H25NO4/c1-4-26-21-13-18-15(10-20(21)25)7-8-24-14-17-12-23(28-6-3)22(27-5-2)11-16(17)9-19(18)24/h9-14H,4-8H2,1-3H3/p+1	null	CCOC1=C(C=C2C=[N+]3CCC4=CC(=C(C=C4C3=CC2=C1)OCC)O)OCC	4.97181273	""	COCONUT:(CNP0162406);SuperNatural:(SN00161760)	3145728	380.18611	633.2746875	7124_sirius_7538	7538
-6151	1	1	1	1	0.18968610548157	-7.583349060290092	0.0	28.537773366854115	C45H76O10	[M + Na]+	YNSRHGCGBFCDGK	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3	9,12,15-Octadecatrienoic acid, 3-(b-D-glucopyranosyloxy)-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]propyl ester, (9E,12E,15E)-	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	6535010;6535012;6479126;6479128;49839378;90657614;101267139;101267140;134781962	COCONUT:(CNP0208065);Natural Products:(UNPD126082);PubChem:(6535010 6535012 6479126 6479128 49839378 90657614 101267139 101267140 134781962);SuperNatural:(SN00345734);PubChem class - bio and metabolites;Plantcyc:(CPD-8167);PubMed;Biocyc:(CPD-8167)	20088898	799.53303	859.7892590506001	10648_sirius_11408	11408
-6152	1	1	1	1	0.18966492569691243	-145.31555503665447	0.9999999999999999	131.5473916008499	C18H16O4	[M + H]+	SUGCCWKDSPUMMB	InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)	(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enoic acid	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC(=O)O)O	3.9000001	11220169;72756506	COCONUT:(CNP0338214 CNP0345723);PubChem:(11220169 72756506);SuperNatural:(SN00162940);PubMed	3145794	297.1127	497.7784375	4531_sirius_4708	4708
-6153	1	1	3	3	0.18963222647640282	-52.89821431029271	0.9999999999999999	151.50432452934285	C15H28O3	[M - H4O2 + H]+	BGUYVWYUIXKRDO	InChI=1S/C15H28O3/c1-6-15(5,18)11-7-8-12(2)9-10-13(16)14(3,4)17/h6,8,13,16-18H,1,7,9-11H2,2-5H3	6,11-Dodecadiene-2,3,10-triol, 2,6,10-trimethyl-	CC(=CCCC(C)(C=C)O)CCC(C(C)(C)O)O	2.29999995	14139796;14139797;10355067;35756042;35756043;35756045;71332385	COCONUT:(CNP0223790);Natural Products:(UNPD19458);PubChem:(14139796 14139797 10355067 35756042 35756043 35756045 71332385);SuperNatural:(SN00027358 SN00027355 SN00027356 SN00027357);ZINC bio:(ZINC28539494 ZINC28539497 ZINC28539500 ZINC28539503);additional;Training Set;PubMed	3727426	221.19045	591.58375	6278_sirius_6620	6620
-6154	1	4	1	4	0.18960730461366243	-588.6436197323909	0.02663316582914573	43.93851643878271	C39H45N5O7	[M + Na]+	NXDKBZKZUAESHJ	InChI=1S/C39H45N5O7/c1-23(45)41-30-13-11-25-21-34(49-2)37(50-3)38(51-4)36(25)27-12-14-31(33(46)22-28(27)30)40-17-7-10-35(47)42-26-15-18-44(19-16-26)39(48)32-20-24-8-5-6-9-29(24)43-32/h5-6,8-9,12,14,20-22,26,30,43H,7,10-11,13,15-19H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4CCN(CC4)C(=O)C5=CC6=CC=CC=C6N5)OC)OC)OC	4.16064882	75492583	PubChem:(75492583);COCONUT:(CNP0404451)	2097154	718.32412	424.57853515625004	3568_sirius_3683	3683
-6155	1	1	1	1	0.18956131635418189	-152.32651664798325	0.9999999999999999	124.30022262016813	C18H16O4	[M + H]+	ULJHNHGYZYFAIG	InChI=1S/C18H16O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h2-7,9-11,19-20H,8H2,1H3	null	COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3)C=CCO	3.4000001	14704570	COCONUT:(CNP0364774);Natural Products:(UNPD139856);PubChem:(14704570)	2129922	297.11258	534.5760700225829	5168_sirius_5392	5392
-6156	1	1	1	1	0.18955700229688793	-308.683126643797	0.9999999999999999	63.23764563085071	C26H34O16	[M + H3N + H]+	LAVIIQMBDYAVNA	InChI=1S/C26H34O16/c1-11(28)35-10-17-19(38-13(3)30)20(39-14(4)31)21(40-15(5)32)23(41-17)42-24-22-25(6,33)18(37-12(2)29)7-26(22,34)16(8-27)9-36-24/h8-9,17-24,33-34H,7,10H2,1-6H3	[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,6S,7R,7aS)-6-acetyloxy-4-formyl-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC2C3C(C(CC3(C(=CO2)C=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	-1.20000005	21594949	COCONUT:(CNP0054579);Natural Products:(UNPD15798);PubChem:(21594949);SuperNatural:(SN00246556)	3178498	620.21973	381.0175	3105_sirius_3196	3196
-6157	1	1	1	1	0.18949898609951674	-100.48304010489481	0.991959798994975	15.555284540272865	C21H34O12	[M + Na]+	HOCKGUMMVOPFFC	InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3	Kanokoside B	CC(C)CC(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O	-2.20000005	14466263;45359563;46173906	HMDB:(31918);SuperNatural:(SN00037592 SN00032881 SN00032879 SN00037593 SN00032882 SN00037594 SN00332749 SN00032880 SN00037591 SN00265829);ZINC bio:(ZINC31158060 ZINC31158065 ZINC31158071 ZINC31158075 ZINC35455779 ZINC35455784 ZINC35455789 ZINC35455795);additional;COCONUT:(CNP0227773);KNApSAcK:(10698);Natural Products:(UNPD33898 UNPD75392 UNPD102474);PubChem:(14466263 45359563 46173906);CHEBI:(81082);PubChem class - bio and metabolites;KEGG:(C17429);Training Set	20504890	501.19461	294.5525	1953_sirius_2005	2005
-6158	1	1	1	1	0.18947445601917817	-321.2863808910467	0.9999999999999999	54.78005274307698	C26H28N2O5	[M + H]+	RMZYOEXIQCTOIP	InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)acetyl]amino}benzamide	COC1=CC=C(C=C1)CC(=O)NC2=CC=CC=C2C(=O)NCCC3=CC(=C(C=C3)OC)OC	4.4000001	17714817	COCONUT:(CNP0281964);PubChem:(17714817);SuperNatural:(SN00098035);ZINC bio:(ZINC20763344)	3153922	449.20799	421.98375	3548_sirius_3663	3663
-6159	1	1	1	1	0.1894694139043785	-161.27534411678758	0.9999999999999999	78.40519218343331	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32135	896.620625	11161_sirius_11952	11952
-6160	1	1	1	2	0.18942978975609023	-70.59875830884982	0.9527638190954775	78.99528678022959	C30H32O19	[M + Na]+	VFPKOWDGODJQLU	InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)	null	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O	-1.83155859	""	COCONUT:(CNP0271316)	2097152	719.143	280.16281250000003	1721_sirius_1765	1765
-6161	1	1	1	1	0.18932971261918835	-111.54592269122463	0.9999999999999999	154.2396337285496	C24H28O8	[M + H3N + H]+	SDLRHFQILAEGGK	InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC	4.30000019	10003571	COCONUT:(CNP0116138);Natural Products:(UNPD23116);PubChem:(10003571);SuperNatural:(SN00354586);MeSH:(10003571);PubMed	3178566	462.21256	667.765625	7779_sirius_8254	8254
-6162	1	1	1	1	0.18921372784584198	-448.09877394491605	0.9839195979899498	37.605575033729394	C29H37NO12	[M + H]+	WVBUWFSCSFERMQ	InChI=1S/C29H37NO12/c1-39-27(38)21-15-40-28(42-29-25(35)24(34)23(33)22(14-32)41-29)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(26(36)37)13-30(12-17)8-9-31/h6-7,10-13,15,19-20,22-25,28-29,31-35H,2-5,8-9,14H2,1H3	null	COC(=O)C1=COC(C(C1C=CC2=CC(=C[N+](=C2)CCO)C(=O)[O-])C=C3CCCC3)OC4C(C(C(C(O4)CO)O)O)O	0.641665041	""	COCONUT:(CNP0096284);SuperNatural:(SN00165530)	3145728	592.23992	260.2616729736328	1448_sirius_1486	1486
-6163	1	1	1	1	0.18917943052174313	-196.0649760931709	0.9999999999999999	43.827159276809724	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.2787	770.5311400222779	9614_sirius_10283	10283
-6164	1	1	1	1	0.18916813882165243	-92.01665616403871	0.9999999999999999	25.29774643398383	C15H29NO	[M + H]+	CSMJMAQKBKGDQX	InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3	Tetradecyl isocyanate	CCCCCCCCCCCCCCN=C=O	7.69999981	3485710	PubChem class - safety and toxic;PubChem:(3485710);PubMed	67108930	240.23253	819.1485255332548	10175_sirius_10903	10903
-6165	1	1	1	1	0.18913839333652774	-224.44986437954105	0.0	47.73330449757627	C22H22N2O3	[M + Na]+	KUUVJVCDGHFMMI	InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3	N,N-dibenzyl-2-ethoxy-4-nitroaniline	CCOC1=C(C=CC(=C1)[N+](=O)[O-])N(CC2=CC=CC=C2)CC3=CC=CC=C3	5.19999981	3021031	NORMAN:(NS00039090);PubChem class - safety and toxic;PubChem:(3021031)	67371010	385.15287	532.988671875	5129_sirius_5352	5352
-6166	1	2	1	1	0.18911826854769823	-73.66346244651037	0.9999999999999999	93.57468124604462	C22H26O6	[M + H3N + H]+	KGNOEHBPKUADMW	InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3	1,1''-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)	COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC	4.69999981	129921;6439147	MeSH:(6439147);PubChem:(129921 6439147);PubMed	70	404.20539	635.0399218750001	7190_sirius_7615	7615
-6167	1	1	2	2	0.18910034787548877	-110.15681007741114	0.9999999999999999	167.82009257122115	C18H14O4	[M + H]+	YRCUGKQNIYGAON	InChI=1S/C18H14O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)	dibenzylidenebutanedioic acid	C1=CC=C(C=C1)C=C(C(=CC2=CC=CC=C2)C(=O)O)C(=O)O	3.5	287391;6271109;6994954;11231690;17972079	COCONUT:(CNP0132256);PubChem:(287391 6271109 6994954 11231690 17972079);SuperNatural:(SN00135632);PubMed;ZINC bio:(ZINC38200516)	3153986	295.09696	645.3111328125001	7397_sirius_7843	7843
-6168	1	1	1	1	0.18907966706635873	-71.16833985356392	0.9999999999999999	97.91607114837922	C16H14O4	[M + H3N + H]+	QJKMIJNRNRLQSS	InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3	Echinatin	COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O	3.0	182171;6442675;92449653	SuperNatural:(SN00009604);ZINC bio:(ZINC04252572);additional;MeSH:(6442675);Plantcyc:(CPD-11760);PubMed;COCONUT:(CNP0226187);KNApSAcK:(6922);Natural Products:(UNPD162986);PubChem:(182171 6442675 92449653);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-11760)	20637782	288.12355	642.4295761585236	7307_sirius_7749	7749
-6169	1	1	3	3	0.18905358384099857	-58.55917102054734	0.9999999999999999	153.0536316006262	C22H28O7	[M - H4O2 + H]+	YHXRGUWLQJECEW	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	Biondinin B	COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC	1.89999998	10549202;16637732;16105436;16105440;102021579;101692673	COCONUT:(CNP0231513);KNApSAcK:(645);Natural Products:(UNPD169744 UNPD84190 UNPD129270);PubChem:(10549202 16637732 16105436 16105440 102021579 101692673);SuperNatural:(SN00388024 SN00384471 SN00263490);KEGG:(C17849)	3178770	369.1701	675.7943011474609	8019_sirius_8526	8526
-6170	1	1	1	1	0.18905102726584455	-266.77272233125643	0.9979899497487436	15.766885123900083	C26H28N2O5	[M + Na]+	GHYUCQLUMXYVRT	InChI=1S/C26H28N2O5/c1-5-21-7-3-11-27-25(21)23(9-1)32-19-17-30-15-13-29-14-16-31-18-20-33-24-10-2-6-22-8-4-12-28-26(22)24/h1-12H,13-20H2	Kryptofix 5	C1=CC2=C(C(=C1)OCCOCCOCCOCCOC3=CC=CC4=C3N=CC=C4)N=CC=C2	3.70000005	93310;101436611	NORMAN:(NS00033684);MeSH:(93310);PubChem:(93310 101436611);PubMed	262214	471.18989	422.1075	3549_sirius_3664	3664
-6171	1	3	1	3	0.18902087596609166	-455.12044847510407	0.03819095477386935	45.893157753276185	C33H36N2O9	[M + H]+	NVDXDIYPYKVHGV	InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3	1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one	COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O)OC	3.0	11664410;56643468;134954860	COCONUT:(CNP0284176);Natural Products:(UNPD153599 UNPD75772);PubChem:(11664410 56643468 134954860);SuperNatural:(SN00359443);MeSH:(56643468);PubMed	3178566	605.24994	562.03640625	5686_sirius_5963	5963
-6172	1	3	1	3	0.18896111627212267	-369.71107074512327	0.044723618090452257	77.93480010656883	C15H14O9S	[M + H]+	UJERMRJNXAAGJT	InChI=1S/C15H14O9S/c16-8-5-10(17)12-11(6-8)23-15(14(19)13(12)18)7-1-3-9(4-2-7)24-25(20,21)22/h1-6,13-19H,(H,20,21,22)	null	C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O	0.100000001	131839099	HMDB:(135523);PubChem:(131839099);KEGG Mine;PubChem class - bio and metabolites	8606711818	371.04182	165.4725	629_sirius_644	644
-6173	1	4	1	7	0.18893665733263715	-165.16214268344922	0.08040201005025127	24.64842173458957	C12H24N4O4	[M + K]+	FJVAQLJNTSUQPY	InChI=1S/C12H24N4O4/c1-7(14)10(17)15-8(2)11(18)16-9(12(19)20)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)	6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoic acid	CC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N	-1.62626088	7019945;7019946;18218264	PubChem:(7019945 7019946 18218264);COCONUT	2097154	327.14367	220.59364501953127	1025_sirius_1054	1054
-6174	1	1	1	2	0.18887996655057687	-8.137553269639158	0.9834170854271358	38.305924114354184	C16H12O6	[M + H]+	SCZVLDHREVKTSH	InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3	Chryseriol	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	2.22187972	5280666;25203524;71314865	HMDB:(30667);SuperNatural:(SN00001594);ZINC bio:(ZINC00519621);additional;MeSH:(5280666);Plantcyc:(574-TRIHYDROXY-3-METHOXYFLAVONE);PubMed;NORMAN:(NS00031865);COCONUT:(CNP0095391 CNP0223782 CNP0310242);KNApSAcK:(1029);Natural Products:(UNPD79322);PubChem:(5280666 25203524 71314865);CHEBI:(57799 16514);PubChem class - bio and metabolites;KEGG:(C04293);Training Set;Biocyc:(574-TRIHYDROXY-3-METHOXYFLAVONE)	20900222	301.07147	464.905	4077_sirius_4219	4219
-6175	1	1	1	1	0.18886632380526064	-77.94493881417213	0.9999999999999999	10.83135408786546	C16H26O7	[M + Na]+	IDXFGQCIAYUJCJ	InChI=1S/C16H26O7/c1-7(2)9-5-4-8(3)11(18)15(9)23-16-14(21)13(20)12(19)10(6-17)22-16/h4,7,9-10,12-17,19-21H,5-6H2,1-3H3	null	CC1=CCC(C(C1=O)OC2C(C(C(C(O2)CO)O)O)O)C(C)C	0.144599736	""	COCONUT:(CNP0396773)	2097152	353.15745	341.02375	2635_sirius_2714	2714
-6176	1	1	1	3	0.18880729033289564	-238.99767461609403	0.9256281407035176	17.50829065415872	C25H26N4O4	[M + K]+	YHSXVQSQYZIOCP	InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31)	N-(4-acetamidophenyl)-2-[2-oxo-4-(piperidine-1-carbonyl)quinolin-1-yl]acetamide	CC(=O)NC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3C(=CC2=O)C(=O)N4CCCCC4	1.60000002	17251102	COCONUT:(CNP0010358);Training Set;PubChem:(17251102)	2113538	485.15753	587.7462109375001	6172_sirius_6506	6506
-6177	1	1	1	1	0.18875845176394526	-80.05693393547342	0.9954773869346734	24.44386215023494	C24H32O7	[M + Na]+	ZPINJJOPURFFNV	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3	Grandisin	CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.30000019	124131;442876;4485701;10048436;14352169;14352170;21603492;21827796;21827797;101023244;101023245	SuperNatural:(SN00024319 SN00030760 SN00030762 SN00036255 SN00030761 SN00036533 SN00279848);ZINC bio:(ZINC04098808 ZINC13136658 ZINC18256158 ZINC34955328 ZINC34955329 ZINC34955330);additional;MeSH:(124131 442876 4485701 10048436);PubMed;COCONUT:(CNP0293646);KNApSAcK:(2607);Natural Products:(UNPD87625 UNPD13362 UNPD36672 UNPD82492 UNPD24603 UNPD109395);PubChem:(124131 442876 4485701 10048436 14352169 14352170 21603492 21827796 21827797 101023244 101023245);CHEBI:(69324 5535);KEGG:(C10622);Training Set	3727734	455.20411	709.7524999999999	8669_sirius_9245	9245
-6178	1	1	1	1	0.18874614733634007	-218.13054831748784	0.9999999999999999	91.58940558162291	C23H41NO3	[M + H]+	XRSMWAVRNDEPQX	InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)	null	CCCCCCCCC=CCCCCCCCCOC(=O)C1CCC(=O)N1	7.5	54485082;86604244;101316321	MeSH:(86604244);PubChem:(54485082 86604244 101316321);PubMed	70	380.31652	811.3559765625	10083_sirius_10802	10802
-6179	1	1	1	1	0.18873258181632763	-348.3592730070467	0.9999999999999999	44.47451664098989	C25H33NO11	[M + H]+	MTAVTRZTGFLKSC	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3	Deacetylipecoside	COC(=O)C1=COC(C(C1CC2C3=CC(=C(C=C3CCN2)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O	-0.300000012	441257;441259;5230518;25200454;25201999	PubChem:(441257 441259 5230518 25200454 25201999);CHEBI:(58091 58379 17286 18106);PubChem class - bio and metabolites;KEGG:(C07307 C07304);Plantcyc:(DEACETYLISOIPECOSIDE);PubMed;Biocyc:(DEACETYLISOIPECOSIDE DEACETYLIPECOSIDE)	16910690	524.21317	347.77125	2722_sirius_2802	2802
-6180	1	1	1	1	0.18870975651875466	-381.4009532580626	0.9994974874371858	163.39506605548112	C35H53NO7	[M + H]+	OBNXRYQHJAIQNO	InChI=1S/C35H53NO7/c1-20(15-22(37)16-21(2)31(42)43)23-17-28(41)33(4)29-24(38)18-26-32(3,13-14-36-5)27(40)9-12-34(26)10-7-6-8-11-35(23,33)19-25(39)30(29)34/h16,20,22-24,26,28,36-38,41H,6-15,17-19H2,1-5H3,(H,42,43)	null	CC(CC(C=C(C)C(=O)[O-])O)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)CC[NH2+]C)C)O	0.0	""	COCONUT:(CNP0091115);SuperNatural:(SN00165257)	3145728	600.3908	860.9925	10704_sirius_11470	11470
-6181	1	1	3	3	0.18863335381597474	-37.50225236160321	0.9999999999999999	187.75195148634836	C22H26O7	[M - H4O2 + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	367.1541	667.9708593749999	7786_sirius_8262	8262
-6182	1	1	1	1	0.18856510807376586	-369.1634767837033	0.0	26.37203945785792	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26573	605.1275	6502_sirius_6858	6858
-6183	1	1	1	1	0.18854596292403233	-324.44259489766495	0.9999999999999999	80.9441697204743	C28H43NO5	[M - H2O + H]+	XZSQNMZQGKVKGD	InChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(30)29-22-23-34-28(33)25-20-18-17-19-24(25)27(31)32/h9-10,17-20H,2-8,11-16,21-23H2,1H3,(H,29,30)(H,31,32)	2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic Acid	CCCCCCCCC=CCCCCCCCC(=O)NCCOC(=O)C1=CC=CC=C1C(=O)O	8.10000038	3019170;6365839;99119884	PubChem:(3019170 6365839 99119884);NORMAN:(NS00058358)	262146	456.31132	744.59875	9279_sirius_9918	9918
-6184	1	1	1	1	0.1885117852007457	-187.7922305427873	0.9999999999999999	68.59938055368455	C40H56O5	[M + Na]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	639.40249	893.7526006412506	11147_sirius_11937	11937
-6185	1	1	1	1	0.188508547537603	-196.30846179468108	0.9999999999999999	72.08084403126236	C11H21NO6	[M + H]+	FNSCSLWWUFMYHX	InChI=1S/C11H21NO6/c1-2-3-4-7(14)12-8-10(16)9(15)6(5-13)18-11(8)17/h6,8-11,13,15-17H,2-5H2,1H3,(H,12,14)	2-Deoxy-2-valeramido-D-glucopyranose	CCCCC(=O)NC1C(C(C(OC1O)CO)O)O	-1.10927415	228033;10038493;22896149;58545354;69335070;93978922;93978923;123852178;129729723;129800705;129878039	MeSH:(129800705);PubChem:(228033 10038493 22896149 58545354 69335070 93978922 93978923 123852178 129729723 129800705 129878039);PubMed	70	264.14429	59.373437499999994	123_sirius_128	128
-6186	1	1	1	1	0.18838455134002277	-100.34515044315658	0.9999999999999999	50.969342826688745	C23H43NO2	[M + H]+	SJZSLZDOZDKKND	InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)	semiplenamide A	CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCO	7.69999981	10384247	COCONUT:(CNP0191590);KNApSAcK:(34677);Natural Products:(UNPD114725);PubChem:(10384247);SuperNatural:(SN00264016);PubMed	3178578	366.33682	920.155	11527_sirius_12364	12364
-6187	1	1	1	1	0.18836759868228342	-60.82641021707026	0.9999999999999999	113.34753385567032	C19H20O5	[M + H3N + H]+	XKVLLUWABVOODQ	InChI=1S/C19H20O5/c1-21-14-7-8-15(18(12-14)23-3)16(20)9-5-13-6-10-17(22-2)19(11-13)24-4/h5-12H,1-4H3	Butein Tetramethyl Ether	COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	3.5999999	180920;5936200	COCONUT:(CNP0294476);PubChem:(180920 5936200);SuperNatural:(SN00070522);PubMed;ZINC bio:(ZINC04045903)	3153986	346.16561	367.1195800831574	2975_sirius_3063	3063
-6188	1	1	1	1	0.1883673116968271	-451.2173915389395	0.9999999999999999	66.53079185476437	C23H33NO4	[M + H]+	GGQITDLBRFBAJB	InChI=1S/C23H33NO4/c1-28-23-16-19(9-11-22(23)27)8-10-21(26)17-20(25)7-5-3-2-4-6-18-12-14-24-15-13-18/h8-11,16,18,24,27H,2-7,12-15,17H2,1H3/p+1	null	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)CCCCCCC2CC[NH2+]CC2)O	0.0	""	COCONUT:(CNP0085631 CNP0100580);SuperNatural:(SN00176962)	3145728	388.24889	754.8292555236817	9431_sirius_10086	10086
-6189	1	1	1	1	0.18834547097779647	-201.67977533888552	0.9974874371859296	54.82495058782338	C18H35NO8	[M + H]+	ULFDDCMLZXCULT	InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3	null	CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O	-0.100000001	23722945	PubChem:(23722945);PubChem class - bio and metabolites	16777218	394.2444	235.596875	1184_sirius_1215	1215
-6190	1	1	1	1	0.1883345243604681	-179.73452087563456	0.9999999999999999	92.25570383134433	C8H13N3O3	[M + Na]+	VNTUXFDKBZQALW	InChI=1S/C8H13N3O3/c1-8(2,14-4)6-5-9-7(10(6)3)11(12)13/h5H,1-4H3	5-(2-Methoxy-2-propyl)-1-methyl-2-nitroimidazole	CC(C)(C1=CN=C(N1C)[N+](=O)[O-])OC	1.32192504	116560	PubChem class - safety and toxic;PubChem:(116560);PubMed	67108930	222.08414	529.5125	5067_sirius_5284	5284
-6191	1	1	1	1	0.18825547839230397	-417.72451062996026	0.9999999999999999	70.2995946334462	C27H47NO6	[M + H]+	QAHFRJRJNVHPLW	InChI=1S/C27H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(2)24(30)21(25(31)34-27)20-28-22(26(32)33-3)17-18-23(28)29/h21-22,24,30H,4-20H2,1-3H3	methyl 1-[[(3R,5R)-4-hydroxy-5-methyl-2-oxo-5-pentadecyloxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate	CCCCCCCCCCCCCCCC1(C(C(C(=O)O1)CN2C(CCC2=O)C(=O)OC)O)C	6.80000019	21775999;102572144	COCONUT:(CNP0141098);Natural Products:(UNPD49243);PubChem:(21775999 102572144);SuperNatural:(SN00376456)	3178498	482.34812	622.775	6862_sirius_7254	7254
-6192	1	1	1	1	0.18805697818376022	-118.85979339996223	0.9999999999999999	63.57935687695034	C17H14O2	[M + H3N + H]+	QOUNADNCAOICIY	InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3	ACMC-20lfba	CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3C	4.47008562	688823	COCONUT:(CNP0065300);PubChem:(688823);SuperNatural:(SN00000722);ZINC bio:(ZINC00057870);additional	3678210	268.13349	319.3944974243641	2331_sirius_2399	2399
-6193	1	1	1	1	0.18805357082702473	-255.25837321554863	0.9999999999999999	35.58760932391797	C15H19NO4	[M + K]+	TZXHQWBYPAYWEV	InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2	4-(3,4-Methylenedioxyphenyl)-1-morpholino-3-buten-2-ol	C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O	1.20000005	47971;6434909;24840261	PubChem:(47971 6434909 24840261);PubChem class - safety and toxic	67108866	316.09519	530.488125	5087_sirius_5306	5306
-6194	1	1	1	1	0.18800445327616958	-379.96297640916885	0.9999999999999999	50.712470190580824	C34H58N2O2	[M + H]+	UPWWRVPSUASVEE	InChI=1S/C34H59N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-29-33(37)35(34(32)38)27-23-28-36(2,3)30-31-24-20-19-21-25-31/h19-21,24-25,32H,4-18,22-23,26-30H2,1-3H3/q+1	null	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](C)(C)CC2=CC=CC=C2	10.6000004	44145539	PubChem:(44145539);NORMAN:(NS00063821)	262146	527.45797	765.6207427978516	9563_sirius_10227	10227
-6195	1	1	1	1	0.18800307685226367	-29.832558656623767	0.9999999999999999	123.9384065903764	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19538	770.7611112976074	9618_sirius_10287	10287
-6196	1	1	1	1	0.18785867503642226	-28.005673795365976	0.9999999999999999	88.63934250611429	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.1954	1006.8972540283203	12827_sirius_13835	13835
-6197	1	1	1	1	0.18785130758278007	-701.8215421831195	0.9999999999999999	58.51910511799171	C43H50N2O6	[M + H]+	KYZREZCBRWRUIB	InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3	null	CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O	5.97943926	""	COCONUT:(CNP0024141 CNP0235624)	2097152	691.37478	738.739375	9198_sirius_9827	9827
-6198	1	1	1	1	0.1877785255583583	-289.5059443912042	0.9889447236180904	39.04230880587196	C21H27NO9	[M + H]+	KJHQVFWBNCVROC	InChI=1S/C21H27NO9/c1-11-8-6-7-9-16(11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23)	2-methylphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside	CC1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.29999995	3726095;11048398;16398303;51471381;51471382;51471383;51471384;96843506;124545991;124762672;124762673	COCONUT:(CNP0216767);PubChem:(3726095 11048398 16398303 51471381 51471382 51471383 51471384 96843506 124545991 124762672 124762673);SuperNatural:(SN00086927);ZINC bio:(ZINC12661625)	3153922	438.17696	377.63875	3066_sirius_3155	3155
-6199	1	1	1	5	0.18768454271014293	-446.7647968743932	0.7884422110552765	62.5113832966898	C35H37N3O6	[M + H]+	LVDNWRBOKOPEGV	InChI=1S/C35H37N3O6/c1-37(2)17-10-16-36-35(40)34(39)33-30(22-11-8-7-9-12-22)31(24-13-14-26(41-3)27(20-24)42-4)32-25-21-29(44-6)28(43-5)19-23(25)15-18-38(32)33/h7-9,11-15,18-21H,10,16-17H2,1-6H3,(H,36,40)	2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide	CN(C)CCCNC(=O)C(=O)C1=C(C(=C2N1C=CC3=CC(=C(C=C32)OC)OC)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5	6.80000019	4869315	COCONUT:(CNP0047978 CNP0262435);PubChem:(4869315);SuperNatural:(SN00101363);PubMed;ZINC bio:(ZINC38144858)	3153986	596.27715	349.80875000000003	2754_sirius_2834	2834
-6200	1	1	1	1	0.18765979311146766	-192.74523052456473	0.9994974874371858	31.480995409791966	C24H30O7	[M + H]+	NAYZFNHRASGLRI	InChI=1S/C24H30O7/c1-13-15(10-20(27-4)24(29-6)21(13)28-5)23-17-12-30-22(16(17)11-31-23)14-7-8-18(25-2)19(9-14)26-3/h7-10,16-17,22-23H,11-12H2,1-6H3	null	CC1=C(C(=C(C=C1C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC)OC)OC	3.64852262	""	COCONUT:(CNP0292881);Natural Products:(UNPD166437);SuperNatural:(SN00257807)	3178496	431.2069	703.0775	8513_sirius_9076	9076
-6201	1	1	1	1	0.18765175352433083	-164.50951049210377	0.9999999999999999	72.93592199300086	C25H45NO2	[M + H]+	OCENGNGWYUBTKD	InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1	Benzyl-dodecyl-bis(2-hydroxypropyl)azanium	CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	6.9000001	103100;98048644;98048646;98048648	PubChem:(103100 98048644 98048646 98048648);NORMAN:(NS00055550)	262146	392.35291	908.027166748047	11338_sirius_12150	12150
-6202	1	1	1	2	0.18764659616079607	-388.410721399072	0.9884422110552766	90.4874306494708	C23H31NO4S	[M + H]+	CKFWDLFFXXVSBJ	InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3	(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide	CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)OC)CC	4.5	9823277;23496752;46239466;53725532;60083547;58649000	MeSH:(9823277);PubChem:(9823277 23496752 46239466 53725532 60083547 58649000);PubMed;PubChem class - bio and metabolites	16777286	418.20515	694.1112258911132	8353_sirius_8906	8906
-6203	1	1	1	1	0.1876179267097265	-167.47492434322746	0.9999999999999999	61.89224859403309	C20H26O11	[M + Na]+	YQTJLRMOJUIXGL	InChI=1S/C20H26O11/c21-6-5-12(8-22)9-30-20-19(28)18(27)17(26)15(31-20)10-29-16(25)4-2-11-1-3-13(23)14(24)7-11/h1-5,7,15,17-24,26-28H,6,8-10H2	null	C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)O)O)O)O)O	-1.70000005	11004724	COCONUT:(CNP0368685);KNApSAcK:(33042);Natural Products:(UNPD74857);PubChem:(11004724);SuperNatural:(SN00394178)	3178514	465.13737	405.765	3393_sirius_3504	3504
-6204	1	1	1	1	0.18761315790933458	-300.85416552146415	0.9994974874371858	76.0452141339541	C27H27NO7	[M + H]+	SUSRJKSSWXDFKP	InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)	null	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO)O	3.5	71524305;71524306	COCONUT:(CNP0140401);Natural Products:(UNPD223250 UNPD225387 UNPD229604);PubChem:(71524305 71524306);PubMed	2129986	478.18659	581.7584375	6070_sirius_6399	6399
-6205	1	1	1	1	0.1875344427147813	-141.95305740957872	0.9999999999999999	15.43478558612394	C16H29NO	[M + Na]+	BBRMJCAPNGJKEM	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)	dodeca-2E,4E-dienoic acid isobutylamide	CCCCCCCC=CC=CC(=O)NCC(C)C	5.5	185577;6443006;53344169;53344424	COCONUT:(CNP0371595);Natural Products:(UNPD71331);PubChem:(185577 6443006 53344169 53344424);SuperNatural:(SN00038441);CHEBI:(70101);ZINC bio:(ZINC36294914);additional;Training Set;PubMed	3727458	274.21456	806.3512866210938	10018_sirius_10729	10729
-6206	1	1	1	1	0.1874823151337227	-514.7988340557145	0.9999999999999999	43.26879200651874	C27H35NO14	[M + H]+	CVFZSRPOBLFHKU	InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3	null	CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)[O-])O)C=C	-1.35952461	""	COCONUT:(CNP0130788);SuperNatural:(SN00165505)	3145728	598.21413	339.2675	2602_sirius_2680	2680
-6207	1	1	1	1	0.18744698734251686	-166.04253323176687	0.9999999999999999	163.20753576563257	C17H23NO2	[M + H]+	IHRWUVSXOBLEJV	InChI=1S/C17H23NO2/c1-14(2)13-18-17(19)8-6-4-5-7-15-9-11-16(20-3)12-10-15/h4-6,8-12,14H,7,13H2,1-3H3,(H,18,19)	Piperovatine	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)OC	3.9000001	5374352	COCONUT:(CNP0163456);Natural Products:(UNPD169468);PubChem:(5374352);SuperNatural:(SN00365818);MeSH:(5374352);PubMed	3178566	274.18011	549.075	5453_sirius_5708	5708
-6208	1	1	1	1	0.18742819792376006	-296.7676423197633	0.9999999999999999	19.31531850886353	C36H44O11	[M - H2O + Na]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	657.26884	970.3589586542919	12334_sirius_13258	13258
-6209	1	2	1	2	0.18734124753702516	-343.5283300340109	0.8924623115577889	16.665431727054006	C26H37N3O3	[M + H]+	ALIKHWUSVOHAJN	InChI=1S/C26H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-26(30)28-24-18-17-22(25(21-24)29(31)32)20-23-15-13-14-19-27-23/h13-15,17-19,21H,2-12,16,20H2,1H3,(H,28,30)	alpha-(p-Myristylamino-o-nitrobenzyl)pyridine	CCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]	8.10000038	3047327	PubChem:(3047327);PubChem class - safety and toxic	67108866	440.29079	850.5779296875	10557_sirius_11307	11307
-6210	1	1	1	1	0.18729630637125852	-743.2682190573715	0.9999999999999999	62.48105722924446	C43H52N2O7	[M + H]+	MHFFPFLMIZYTNJ	InChI=1S/C43H52N2O7/c1-7-49-20-8-9-21-50-36-15-12-29-23-35-41-31(17-19-45(35)3)26-40(47-5)42(48-6)43(41)52-39-27-33-30(25-37(39)46-4)16-18-44(2)34(33)22-28-10-13-32(14-11-28)51-38(36)24-29/h10-15,24-27,34-35H,7-9,16-23H2,1-6H3	O-(4-Ethoxybutyl)berbamine	CCOCCCCOC1=C2C=C(CC3C4=C(C(=C(C=C4CCN3C)OC)OC)OC5=C(C=C6CCN(C(C6=C5)CC7=CC=C(O2)C=C7)C)OC)C=C1	7.30000019	188375;10032725	MeSH:(188375);PubChem:(188375 10032725);PubMed	70	709.38526	742.62	9259_sirius_9898	9898
-6211	1	1	1	1	0.18727630820987332	-166.7606275311854	0.9999999999999999	38.883070266478256	C16H20O10	[M + H3N + H]+	MQBQGJJLRUWJMZ	InChI=1S/C16H20O10/c1-24-9-5-7(4-8(18)12(9)20)2-3-11(19)26-16-15(23)14(22)13(21)10(6-17)25-16/h2-5,10,13-18,20-23H,6H2,1H3	null	COC1=CC(=CC(=C1O)O)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.699999988	101743468	COCONUT:(CNP0113229);Natural Products:(UNPD28173);PubChem:(101743468);SuperNatural:(SN00236756);KEGG Mine	8593113090	390.14025	267.15593750000005	1549_sirius_1589	1589
-6212	1	2	3	3	0.1871814159910311	-312.41446709854364	0.9999999999999999	64.75951661286864	C26H35NO4	[M - H2O + H]+	IMHNVGKPQLKSHM	InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3	Lythranidine	COC1=C2C=C(CCC(CC3CCCC(N3)CC(CCC4=CC2=C(C=C4)O)O)O)C=C1	4.19999981	172640;6398555;9548787	COCONUT:(CNP0188504 CNP0342643);Natural Products:(UNPD108621 UNPD75234 UNPD148673);PubChem:(172640 6398555 9548787);SuperNatural:(SN00344210 SN00344331 SN00160967 SN00398350);CHEBI:(36284);MeSH:(172640 9548787);PubMed	3178598	408.25251	861.693125	10721_sirius_11487	11487
-6213	1	1	1	1	0.18709648354022712	-225.61891094169584	0.9999999999999999	118.54053344184766	C14H15NO4	[M + H]+	PRSFEPRXXOXYKF	InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3	ethyl 2-cyano-3-(3,4-dimethoxyphenyl)acrylate	CCOC(=O)C(=CC1=CC(=C(C=C1)OC)OC)C#N	2.2680161	1551281;720893;223017	COCONUT:(CNP0009852);PubChem class - safety and toxic;Training Set;PubChem:(1551281 720893 223017);PubMed	69222466	262.10761	365.3708187866211	2944_sirius_3029	3029
-6214	1	1	1	1	0.18709057964975295	-8.009467663673469	0.9999999999999999	82.67504125950326	C26H28O15	[M + H]+	WYYFCTVKFALPQV	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2	Lucenin 1	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-2.5	179685;21576182;44257923;44257926;73802481;101316994	COCONUT:(CNP0184845 CNP0417075);HMDB:(30721);KNApSAcK:(6178);Natural Products:(UNPD118606 UNPD80341 UNPD53202);PubChem:(179685 21576182 44257923 44257926 73802481 101316994);SuperNatural:(SN00292392 SN00162215 SN00401928 SN00274970);CHEBI:(75566);PubChem class - bio and metabolites;Training Set;PubMed	19972218	581.15165	246.30072265625	1284_sirius_1318	1318
-6215	1	1	1	1	0.18707768829381213	-59.38149577941064	0.9999999999999999	4088.981738527817	C41H71O8P	[M + H3N + H]+	QUGWSTXSPNJMBE	InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,39H,3-10,15-16,20,24-38H2,1-2H3,(H2,44,45,46)	1-(8Z,11Z,14Z-eicosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)O	12.3000002	52929193;134762278	HMDB:(115495);PubChem:(52929193 134762278);YMDB Mine;PubChem class - bio and metabolites	34376515594	740.52301	926.9801913449436	11718_sirius_12574	12574
-6216	1	3	1	8	0.18707216963008036	-500.2881280393371	0.01608040201005025	33.356488877881375	C22H28N4O9	[M + K]+	ONTQMSWAESLKGY	InChI=1S/C22H28N4O9/c1-24-19-17(25(12-23-19)10-14(28)11-27)20(29)26(22(24)31)6-5-7-35-21(30)13-8-15(32-2)18(34-4)16(9-13)33-3/h8-9,12,14,27-28H,5-7,10-11H2,1-4H3	3-[7-(2,3-dihydroxypropyl)-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate	CN1C2=C(C(=O)N(C1=O)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC)N(C=N2)CC(CO)O	0.730434895	3541656;40806723;40806724	COCONUT:(CNP0368649);PubChem:(3541656 40806723 40806724);SuperNatural:(SN00077783 SN00077782);ZINC bio:(ZINC08740305 ZINC08740306)	3153922	531.15142	402.51	3364_sirius_3475	3475
-6217	1	1	3	3	0.18705573311281787	-105.96973105374136	0.9999999999999999	61.794051866830344	C14H13NO	[M + H]+	IRMSAKOLFSBQJH	InChI=1S/C14H13NO/c1-11(16)15-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10H,1H3,(H,15,16)	3-Acetamidobiphenyl	CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2	2.97022009	16448	MeSH:(16448);PubChem:(16448);PubMed	70	212.10733	531.6912500000001	5108_sirius_5328	5328
-6218	1	1	1	1	0.18703942301967957	-157.49116589598466	0.9999999999999999	65.5752563196404	C11H10O6	[M + H3N + H]+	FJVSTYFZOUSZCS	InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)	Oprea1_221562	CC(=O)OC1=C(C=C(C=C1)C(=O)O)OC(=O)C	1.15715778	94097;4745095	NORMAN:(NS00033948);COCONUT:(CNP0042422 CNP0327199);PubChem:(94097 4745095);SuperNatural:(SN00045184);ZINC bio:(ZINC00389339);MeSH:(4745095);PubChem class - safety and toxic;PubMed	70524998	256.08176	64.61806739054654	256_sirius_264	264
-6219	1	1	1	1	0.1869684509298207	-130.53651054778672	0.9999999999999999	50.52921544127498	C23H26O7	[M + K]+	FGPFMACOBGPDPV	InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3	[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.70000005	21722916;21722944;102056189	PubChem:(21722916 21722944 102056189);COCONUT:(CNP0080476)	2097154	453.13173	671.1303125000001	7887_sirius_8377	8377
-6220	1	1	1	2	0.18693864160293905	-568.3402502535484	0.9753768844221107	61.573580759284866	C37H50N2O5	[M + H]+	IKNPVNBLZDSCOD	InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,38-42H,3-8,10,13-14,16,18,21-23H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC4=C(N3)C5CC6CCCC6(C4CNCC(C)O)C=C5)CO	7.75782347	""	COCONUT:(CNP0300298)	2097152	603.37981	905.25125	11306_sirius_12116	12116
-6221	1	1	1	1	0.1867619076968374	-28.38327352367754	0.9999999999999999	104.34209136420203	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19544	922.6700000000001	11579_sirius_12425	12425
-6222	1	1	1	1	0.18674368095367083	-563.5008286465145	0.9999999999999999	86.45958929403106	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35468	786.5043481445313	9820_sirius_10512	10512
-6223	1	1	1	1	0.18673540250130263	-186.43879299799855	0.9999999999999999	17.937802824834456	C18H19NO3	[M + Na]+	QSHSRHRDAVWDHM	InChI=1S/C18H19NO3/c1-22-17-13-15(7-9-16(17)20)8-10-18(21)19-12-11-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3,(H,19,21)	null	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=CC=C2)O	3.29702163	11162295;66641426;134186868	COCONUT:(CNP0182808);Natural Products:(UNPD176651);PubChem:(11162295 66641426 134186868);PubMed	2129986	320.12626	620.7226633644104	6830_sirius_7221	7221
-6224	1	1	1	1	0.18666784489217841	-511.64302305950775	0.9999999999999999	97.01185781498548	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35498	723.5201660156249	8987_sirius_9598	9598
-6225	1	1	1	1	0.18663811115275397	-431.0698717969087	0.9999999999999999	40.130068688120396	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31634	922.980625	11585_sirius_12431	12431
-6226	1	1	1	1	0.18660266140972706	-83.44597168041615	0.9999999999999999	156.71108210507307	C22H24O7	[M + H]+	ONDWGDNAFRAXCN	InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3	Aschantin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5	2.79999995	122643;374872;3836321;11234972;10408679;21722942;90662667;137706650	COCONUT:(CNP0274304);KNApSAcK:(29279);Natural Products:(UNPD67974 UNPD145905 UNPD192619 UNPD179346);PubChem:(122643 374872 3836321 11234972 10408679 21722942 90662667 137706650);SuperNatural:(SN00242192 SN00013814 SN00289260);ZINC bio:(ZINC05999008 ZINC13373355);additional;MeSH:(122643);KEGG:(C17845);Training Set;PubMed	3727702	401.16008	716.6628125	8854_sirius_9448	9448
-6227	1	1	3	3	0.18654231300684743	-110.80296207223066	0.9999999999999999	114.45631266244536	C14H14O3	[M + H]+	NWIMPGMAVYLECN	InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3	methyl(6-methoxy-2-naphthyl)acetate	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)OC	2.91285133	90324;71750447	PubChem:(90324 71750447);NORMAN:(NS00027526)	262146	231.1018	578.30375	5979_sirius_6293	6293
-6228	1	1	1	1	0.18644931034125634	-113.94535216686677	0.9999999999999999	85.68798558377654	C28H46O2	[M + H]+	BIXWVSLNTIFDQN	InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h16,18-22,29H,8-15,17H2,1-7H3	2H-1-Benzopyran-6-ol, 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-	CC1=C(C=C2C=CC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O	10.3000002	14657170;11281431;21578599	COCONUT:(CNP0126344);Natural Products:(UNPD127006);PubChem:(14657170 11281431 21578599);SuperNatural:(SN00273431 SN00159183);CHEBI:(70411);KEGG Mine	8593113122	415.35752	1028.6101445307256	13025_sirius_14048	14048
-6229	1	1	1	1	0.1863586914242868	-207.0669521125116	0.9999999999999999	64.40656683560874	C18H18N2O3	[M + H3N + H]+	RXTQIQWABCWERU	InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3	(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-pyridin-3-ylethanone	COC1=C(C=C2C(=C1)CCNC2=CC(=O)C3=CN=CC=C3)OC	2.4000001	16406324;71965095	COCONUT:(CNP0390997);PubChem:(16406324 71965095);SuperNatural:(SN00074174);ZINC bio:(ZINC04090604)	3153922	328.16625	61.185	159_sirius_167	167
-6230	1	1	1	1	0.18631397315546142	-236.95201398945113	0.9999999999999999	104.63035510616642	C24H32O9	[M + H]+	UZKIAJMSMKLBQE	InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)	Epitope ID:159254	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	1.3184799	152963;160638;443103;3465724;5044579;54380287;54380288;57357892;73759700;91896478;97960108;97960109;97960110;91971865;91971875;118753213;118753251;124527258;124527259;124915969;124915970;124915971;124915972;124422689;126843463;126843466;139026072	COCONUT:(CNP0079822);HMDB:(10335);PubChem:(152963 160638 443103 3465724 5044579 54380287 54380288 57357892 73759700 91896478 97960108 97960109 97960110 91971865 91971875 118753213 118753251 124527258 124527259 124915969 124915970 124915971 124915972 124422689 126843463 126843466 139026072);SuperNatural:(SN00220071);CHEBI:(137720 45869 136885 136649 137701 136882);PubChem class - bio and metabolites;MeSH:(152963 443103 57357892);KEGG:(C11288);PubMed	19923310	465.21228	581.3743750000001	6066_sirius_6394	6394
-6231	1	1	1	1	0.18629531391475226	-187.92982762091327	0.9999999999999999	79.99281753191512	C25H41NO	[M + H]+	QHXGFOCPQQADIF	InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3,(H,26,27)	N-benzyloleamide	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	8.5	49865534;71765493;75310042	COCONUT:(CNP0126122);Natural Products:(UNPD219673);PubChem:(49865534 71765493 75310042);PubMed	2129986	372.32619	1008.3828125	12833_sirius_13841	13841
-6232	1	1	1	1	0.1862495548519291	-215.640858873793	0.9999999999999999	45.888428322017035	C16H19NO4	[M + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	290.13934	424.9575463867187	3570_sirius_3685	3685
-6233	1	1	3	3	0.18624834953208136	-116.56267323607001	0.9999999999999999	35.60178308610907	C18H19NO4	[M - H4O2 + H]+	HORZNQYQXBFWNZ	InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3	2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O	2.29999995	14539910;14539911;126422567	HMDB:(33357);SuperNatural:(SN00301667);ZINC bio:(ZINC14557980);additional;MeSH:(14539911);PubMed;COCONUT:(CNP0235875);KNApSAcK:(35705);Natural Products:(UNPD93492);PubChem:(14539910 14539911 126422567);PubChem class - bio and metabolites;Training Set;KEGG Mine	8610439262	278.11816	353.32921875	2782_sirius_2864	2864
-6234	1	1	2	4	0.1862095697261908	-456.5929561086829	0.9804020100502514	53.048620358519855	C31H36N2O4	[M + H]+	VEXUQYCDGUTBQK	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3	null	CC1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3COC1CN(C)C(=O)CC4=CC=CC=C4)C(C)CO	4.0999999	54637710;54637711;54637712;56835230;56835271;56835440;71760745	PubChem:(54637710 54637711 54637712 56835230 56835271 56835440 71760745);CHEBI:(98665 99349 99632 97124 101498 100623)	34	501.2755	716.788125	8856_sirius_9451	9451
-6235	1	1	1	1	0.18608252887635662	-418.0848819865677	0.9994974874371858	31.899440883926072	C32H38N2O8	[M + H]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	579.27092	676.3232977294922	8053_sirius_8567	8567
-6236	1	1	1	1	0.18606071661236903	-482.5319159625944	0.9999999999999999	73.40101303236104	C27H42N2O3	[M + H]+	YFPVRCYDDXYINM	InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)	N-Palmitoyltryptophan	CCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	7.53863621	389045;10321153;102365168	COCONUT:(CNP0203932);Natural Products:(UNPD104956);PubChem:(389045 10321153 102365168)	2129922	443.32763	890.4778515625001	11109_sirius_11895	11895
-6237	1	1	1	3	0.18595153115674115	-295.3898100410795	0.9190954773869346	61.6647767161039	C16H23NO10	[M + H]+	OVPIZHVSWNOZMN	InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)	Ac4-Nacman	CC(=O)NC1C(C(C(OC1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	-1.23593068	99461;99515;127132;312829;989180;2724403;2817447;7568587;7568589;7568590;7584189;7584190;7584191;7584192;7156959;6547253;12821210;11047389;11710828;11886781;11908603;11908971;11908972;23765421;26470288;26470289;26470292;26470295;24801878;24802160;29980855;42553504;42554688;45048597;45049042;45489687;59090846;69744628;68206784;68403839;70219373;71171176;70960614;90727325;90071503;89985932;117683408;117781523;118218184;118450095;123180721;124545730;126970063;133655683;134159289;132278744;135342256	NORMAN:(NS00044219);COCONUT:(CNP0134579);Natural Products:(UNPD46257);PubChem:(99461 99515 127132 312829 989180 2724403 2817447 7568587 7568589 7568590 7584189 7584190 7584191 7584192 7156959 6547253 12821210 11047389 11710828 11886781 11908603 11908971 11908972 23765421 26470288 26470289 26470292 26470295 24801878 24802160 29980855 42553504 42554688 45048597 45049042 45489687 59090846 69744628 68206784 68403839 70219373 71171176 70960614 90727325 90071503 89985932 117683408 117781523 118218184 118450095 123180721 124545730 126970063 133655683 134159289 132278744 135342256);SuperNatural:(SN00128706 SN00248654);ZINC bio:(ZINC04204382 ZINC05227086 ZINC05249463 ZINC05249464 ZINC05249465 ZINC05249466 ZINC13425156);MeSH:(127132);PubMed	3448902	390.14035	275.54328124999995	1668_sirius_1710	1710
-6238	1	1	1	1	0.18593121784572375	-57.548104170877615	0.9994974874371858	63.448172237877785	C15H20O8	[M + H]+	QUOZWMJFTQUXON	InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3	Androsin	CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	-0.554370046	164648;12306788;10336601;20055279;57121680;67742033;102584714	COCONUT:(CNP0270683);KNApSAcK:(29684);Natural Products:(UNPD149830 UNPD171891);PubChem:(164648 12306788 10336601 20055279 57121680 67742033 102584714);SuperNatural:(SN00315341 SN00011548 SN00160952);ZINC bio:(ZINC05167579);additional;MeSH:(164648);Training Set;PubMed;KEGG Mine	8593662038	329.12379	206.73000000000002	896_sirius_921	921
-6239	1	1	1	1	0.18592789234602006	-359.8187022900208	0.9999999999999999	118.69685618331941	C24H36N2O3	[M + H]+	QIDPWIKJFMARTD	InChI=1S/C24H36N2O3/c1-2-29-21-12-5-4-10-19(21)23-20-11-6-7-13-24(20,28)14-17-26(23)18-22(27)25-15-8-3-9-16-25/h4-5,10,12,20,23,28H,2-3,6-9,11,13-18H2,1H3	(1S,4aR,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-2-[2-oxo-2-(piperidin-1-yl)ethyl]decahydroisoquinolinium	CCOC1=CC=CC=C1C2C3CCCCC3(CCN2CC(=O)N4CCCCC4)O	3.5	1760283;1760284;4326470;7088245;7088246;6569842;26879107;124311921;127254219	COCONUT:(CNP0064937 CNP0314971);PubChem:(1760283 1760284 4326470 7088245 7088246 6569842 26879107 124311921 127254219);SuperNatural:(SN00071269);ZINC bio:(ZINC04064496)	3153922	401.2808	758.2737500000001	9473_sirius_10134	10134
-6240	1	1	1	1	0.1858783746032234	-334.5280366912652	0.9999999999999999	87.84050591717562	C25H43NO11	[M + H]+	MHRARRIFWSILEQ	InChI=1S/C25H43NO11/c1-13-14(2)37-25(33-8,10-16(13)27)20(28)22(29)26-23-19-18(34-12-35-23)21(32-7)24(3,4)17(36-19)9-15(31-6)11-30-5/h13-15,17-21,23,28H,9-12H2,1-8H3,(H,26,29)	null	CC1C(OC(CC1=O)(C(C(=O)NC2C3C(C(C(C(O3)CC(COC)OC)(C)C)OC)OCO2)O)OC)C	0.114156231	""	COCONUT:(CNP0224734);Natural Products:(UNPD167054);SuperNatural:(SN00320854)	3178496	534.29177	390.32015624999997	3221_sirius_3317	3317
-6241	1	1	1	1	0.185845367064258	-25.387674453054668	0.9999999999999999	57.64181876903174	C15H15NO	[M + H]+	FALTVGCCGMDSNZ	InChI=1S/C15H15NO/c1-12(13-8-4-2-5-9-13)16-15(17)14-10-6-3-7-11-14/h2-12H,1H3,(H,16,17)	Enamine_000527	CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	3.0999999	675621;675622;264840	COCONUT:(CNP0027324);PubChem:(675621 675622 264840);SuperNatural:(SN00116833);PubMed;ZINC bio:(ZINC00038450)	3153986	226.12299	541.40625	5301_sirius_5538	5538
-6242	1	1	1	1	0.18583905186744218	-131.68640909559832	0.9964824120603014	37.53523054453892	C19H30O10	[M + Na]+	BLSKAXDYTCOOKT	InChI=1S/C19H30O10/c1-4-9-11(7-14(21)26-2)10(18(25)27-3)5-6-12(9)28-19-17(24)16(23)15(22)13(8-20)29-19/h5,9,11-13,15-17,19-20,22-24H,4,6-8H2,1-3H3	null	CCC1C(CC=C(C1CC(=O)OC)C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O	-0.205365777	""	COCONUT:(CNP0418980);SuperNatural:(SN00161450)	3145728	441.17383	347.7414794921875	2726_sirius_2806	2806
-6243	1	1	1	2	0.18583333530819793	-508.53272401560474	0.9015075376884422	45.96979605971888	C27H35NO14	[M + H]+	CVFZSRPOBLFHKU	InChI=1S/C27H35NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10-12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,13H2,2-3H3	null	CCOC1C(OC(C(C1(O)O)O)CO)OC2C(C(C(=CO2)C(=O)OC)(C=CC3=CC(=C[N+](=C3)CCO)C(=O)[O-])O)C=C	-1.35952461	""	COCONUT:(CNP0130788);SuperNatural:(SN00165505)	3145728	598.21445	366.22234375000005	2956_sirius_3041	3041
-6244	1	1	1	1	0.18581810684683708	-410.2536087766014	0.9999999999999999	74.87013537161506	C26H39NO4	[M + H]+	URAXPBQLFVGQED	InChI=1S/C26H39NO4/c1-27-15-14-20-16-23-25(31-18-30-23)26(29-2)24(20)21(27)17-22(28)19-12-10-8-6-4-3-5-7-9-11-13-19/h16,19,21H,3-15,17-18H2,1-2H3	1-cyclododecyl-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone	CN1CCC2=CC3=C(C(=C2C1CC(=O)C4CCCCCCCCCCC4)OC)OCO3	6.5999999	1765462;1765463;1765467;1765468;5096230	COCONUT:(CNP0367234);PubChem:(1765462 1765463 1765467 1765468 5096230);SuperNatural:(SN00103358 SN00103357);ZINC bio:(ZINC49586663 ZINC49586664)	3153922	430.29587	867.9576776885986	10807_sirius_11578	11578
-6245	1	6	1	4	0.1857683915791655	-71.78038281878683	0.19547738693467337	38.63203928218158	C19H32O8	[M + Na]+	CZYPGTRKJFYXLT	InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one	CC1=CC(=O)CC(C1(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-0.800000012	14135399;44130401;100933902;118856009;133556364	COCONUT:(CNP0201386);KNApSAcK:(30507);Natural Products:(UNPD189624 UNPD26238 UNPD69579);PubChem:(14135399 44130401 100933902 118856009 133556364);SuperNatural:(SN00325027 SN00388957 SN00029269 SN00161129);ZINC bio:(ZINC31161972);additional;Training Set;PubMed	3727442	411.1991	296.9312890625	1975_sirius_2027	2027
-6246	1	1	1	1	0.18566880193494797	-190.4155802682361	0.9999999999999999	34.65339776406041	C16H21NO4	[M + H]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	292.15491	529.658910657987	5065_sirius_5282	5282
-6247	1	1	1	1	0.18563191176087535	-221.11051822320687	0.9999999999999999	55.33271051887676	C19H17NO3	[M + H]+	RIXOVHWIYRZQDC	InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3	Cusparine	COC1=CC(=NC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4	4.19999981	442893	COCONUT:(CNP0305615);KNApSAcK:(2148);Natural Products:(UNPD98665);PubChem:(442893);SuperNatural:(SN00156010);CHEBI:(3964);KEGG:(C10655)	3178802	308.12877	347.84984017837326	2729_sirius_2809	2809
-6248	1	2	1	2	0.1855952496942921	-406.9692346154348	0.031155778894472363	48.636593977733725	C20H27N5O7	[M + H]+	RRUJJOMANFUDEN	InChI=1S/C20H27N5O7/c1-10(2)16(20(31)32)25-19(30)13(9-15(27)28)24-14(26)7-8-23-18(29)12-5-3-11(4-6-12)17(21)22/h3-6,10,13,16H,7-9H2,1-2H3,(H3,21,22)(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)	null	CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)C1=CC=C(C=C1)C(=N)N	-0.699999988	44343754	MeSH:(44343754);PubChem:(44343754);PubMed	70	450.19778	74.74	430_sirius_440	440
-6249	1	1	1	1	0.18555884886197793	-121.29597569089073	0.9999999999999999	104.30630036943582	C19H26O12	[M + H]+	AFHCRQREQZIDSI	InChI=1S/C19H26O12/c20-6-10-13(23)16(26)19(8-21,30-10)31-18-15(25)14(24)12(22)11(29-18)7-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2	null	C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O	-2.46917486	10906400	COCONUT:(CNP0325734);KNApSAcK:(42164);Natural Products:(UNPD175732);PubChem:(10906400);SuperNatural:(SN00036721);ZINC bio:(ZINC13537964);additional;Training Set	3727378	447.15039	224.359375	1050_sirius_1080	1080
-6250	1	1	1	1	0.18548932745454272	-213.68446543005953	0.9999999999999999	57.06498403738809	C16H21NO4	[M + K]+	TYFKYDTUEMTUNY	InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	1-(3,4,5-Trimethoxycinnamoyl)pyrrolidine	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2	2.20000005	121169;2288517;808227	COCONUT:(CNP0261213);Natural Products:(UNPD137422 UNPD142744);PubChem:(121169 2288517 808227);SuperNatural:(SN00387633 SN00295628);PubChem class - safety and toxic;PubMed	70287426	330.11094	529.5828124999999	5066_sirius_5283	5283
-6251	1	1	1	1	0.185436404853408	-244.16104732741812	0.9999999999999999	29.902037481077496	C15H17NO5	[M + Na]+	PEUKYEPLCRXPHU	InChI=1S/C15H17NO5/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)16-9-11-5-4-6-21-11/h4-8H,9H2,1-3H3,(H,16,17)	Oprea1_406277	COC1=CC(=CC(=C1OC)OC)C(=O)NCC2=CC=CO2	1.70000005	43247	PubChem class - safety and toxic;PubChem:(43247);PubMed	67108930	314.10044	464.3075	4071_sirius_4212	4212
-6252	1	1	1	1	0.18542891175709192	-111.47024271944065	0.9999999999999999	67.58702245693524	C14H16O4	[M + H]+	UXBCAWHJMZPSBQ	InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)	Mycorradicin	CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O	3.4000001	197689;6444309	COCONUT:(CNP0190192);KNApSAcK:(23156);Natural Products:(UNPD116219);PubChem:(197689 6444309);MeSH:(6444309);KEGG:(C20426);PubMed;Biocyc:(CPD-21245)	2132310	249.11219	670.4675	7849_sirius_8333	8333
-6253	1	1	1	1	0.18542877172769257	-308.84680813397324	0.9999999999999999	90.01970923259225	C24H37NO4	[M + H]+	XUZVCGMBHIPIFK	InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h7-8,15-18,22,26H,2-6,9-14,19H2,1H3,(H,25,27)(H,28,29)	null	CCCCCCC=CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.5999999	10739937	COCONUT:(CNP0333437);Natural Products:(UNPD119049);PubChem:(10739937);SuperNatural:(SN00251334)	3178498	404.27991	787.1487500000001	9832_sirius_10526	10526
-6254	1	1	1	1	0.18542484666933728	-291.4834259027501	0.9999999999999999	117.93324111767063	C33H46O7	[M + H3N + H]+	ULRJIYSLHJKKKN	InChI=1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3	null	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6OC7C(=O)C7(C)C)C)O5)C)CO	4.9000001	10984509;10460326;101231929	COCONUT:(CNP0160438);Natural Products:(UNPD171948);PubChem:(10984509 10460326 101231929);SuperNatural:(SN00398280)	3178498	572.35891	888.87	11074_sirius_11859	11859
-6255	1	1	1	1	0.18541695964867666	-427.286010588986	0.9999999999999999	107.04632595749666	C41H46N2O8	[M + H]+	ODWNDEKOMWWXMH	InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3	O,O-Bisacetyldaurisoline	CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC	6.5999999	195700;71317570	MeSH:(195700);PubChem:(195700 71317570);PubMed	70	695.33366	698.9975	8429_sirius_8987	8987
-6256	1	1	1	1	0.1853263833737876	-181.4720262667959	0.9999999999999999	48.049625246346906	C15H17N3O2	[M + H]+	KNPXXFHXSZCXSC	InChI=1S/C15H17N3O2/c1-10-4-9-13(15(19)16-2)14(17-10)18-11-5-7-12(20-3)8-6-11/h4-9H,1-3H3,(H,16,19)(H,17,18)	2-(p-Anisidino)-N,6-dimethylnicotinamide	CC1=NC(=C(C=C1)C(=O)NC)NC2=CC=C(C=C2)OC	2.9000001	3061039	PubChem:(3061039);PubChem class - safety and toxic	67108866	272.13988	424.964375	3573_sirius_3688	3688
-6257	1	1	1	1	0.1853246220239319	-245.33196429000992	0.9999999999999999	58.86359480708609	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.15	481.7496875	4294_sirius_4450	4450
-6258	1	1	1	1	0.1852966042568371	-38.76877353365613	0.9999999999999999	108.05271859803933	C23H30O7	[M + H3N + H]+	KKEKLEUWEJUCRA	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3	(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	4.0999999	10669698;14018327;10477119;25751148;25751149	COCONUT:(CNP0320712);HMDB:(30828);KNApSAcK:(46357);Natural Products:(UNPD114124 UNPD52715);PubChem:(10669698 14018327 10477119 25751148 25751149);SuperNatural:(SN00019870 SN00019869 SN00019871 SN00019872);ZINC bio:(ZINC13311420 ZINC13311422 ZINC13311424 ZINC13311426);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	436.23326	537.85068359375	5250_sirius_5484	5484
-6259	1	1	1	1	0.1852862809220729	-436.9764948291567	0.9999999999999999	54.87057896296784	C39H42N2O7	[M + H]+	LRVALJHYZOUSDW	InChI=1S/C39H42N2O7/c1-40-13-11-23-17-31(42-2)34-20-28(23)29(40)15-22-7-9-26(10-8-22)47-33-18-24-16-30-35-27(12-14-41(30)21-25(24)19-32(33)43-3)36(44-4)38(45-5)39(46-6)37(35)48-34/h7-10,17-20,29-30H,11-16,21H2,1-6H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=C6CN7CCC8=C(C7CC6=C5)C(=C(C(=C8OC)OC)OC)O3)OC)OC	6.19999981	10556217	COCONUT:(CNP0322208);KNApSAcK:(49505);Natural Products:(UNPD83811);PubChem:(10556217);SuperNatural:(SN00334109);MeSH:(10556217);PubMed	3178582	651.30726	809.7275	10056_sirius_10772	10772
-6260	1	2	1	1	0.18524666322230915	-83.69197231848274	0.9999999999999999	86.19313892301516	C17H30O10	[M + H3N + H]+	NVTNXPADRDASMP	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3	Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside	CCC=CCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.4000001	6507054;6444012;11560275;102358960;131751183	COCONUT:(CNP0152763);HMDB:(31690);Natural Products:(UNPD178983);PubChem:(6507054 6444012 11560275 102358960 131751183);SuperNatural:(SN00359125);additional;PubChem class - bio and metabolites;MeSH:(6444012 131751183);Training Set;PubMed	20496462	412.21831	251.30171875000002	1336_sirius_1370	1370
-6261	1	1	2	2	0.18522347463830824	-67.44860036643044	0.9999999999999999	146.44558608095656	C21H22O5	[M + H]+	UIWUAELYQAENKN	InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3	6-[2,3-Dihydro-7-methoxy-3-methyl-5-(1-propenyl)benzofuran-2-yl]-4-methoxy-1,3-benzodioxole	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C(=C3)OC)OCO4	4.5	51136584;52326143;52326144;52326145;52326146;53438828;131751072	COCONUT:(CNP0198932);HMDB:(30716);Natural Products:(UNPD32946 UNPD100188 UNPD222339);PubChem:(51136584 52326143 52326144 52326145 52326146 53438828 131751072);SuperNatural:(SN00039439 SN00039438 SN00039436 SN00039437);ZINC bio:(ZINC49601694 ZINC49601697 ZINC49601699 ZINC49601700);additional;PubChem class - bio and metabolites;Training Set	20504586	355.15439	693.7523632812499	8350_sirius_8903	8903
-6262	1	1	1	1	0.1851476920267653	-165.1953786172863	0.9999999999999999	42.61907441874696	C20H21NO4	[M + H]+	MGDZAXIOQRQEIT	InChI=1S/C20H21NO4/c1-22-17-6-5-13(8-18(17)23-2)7-14-11-21-12-15-9-19(24-3)20(25-4)10-16(14)15/h5-6,8-12H,7H2,1-4H3	4-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline	COC1=C(C=C(C=C1)CC2=CN=CC3=CC(=C(C=C32)OC)OC)OC	3.9000001	36269;21767330	COCONUT:(CNP0047992);PubChem:(36269 21767330);SuperNatural:(SN00119992);ZINC bio:(ZINC01704011)	3153922	340.1549	528.643349609375	5019_sirius_5229	5229
-6263	1	1	1	1	0.1850939363123079	-153.17037973947052	0.9999999999999999	10.627056440229309	C18H23NO3	[M + Na]+	AXDKDWWPOMVARR	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2	null	C1CCN(C1)C(=O)C=CCCCCC2=CC3=C(C=C2)OCO3	3.79999995	10638035	COCONUT:(CNP0146100);Natural Products:(UNPD148531);PubChem:(10638035);SuperNatural:(SN00380792);CHEBI:(70094);PubMed	3178594	324.15756	634.3424123848519	7146_sirius_7566	7566
-6264	1	1	1	1	0.18501978537691552	-170.88199586364533	0.9201005025125628	35.8467832348971	C20H23NO5	[M + H]+	BYUPLZVRFTWBAU	InChI=1S/C20H23NO5/c1-21(22)10-9-12-5-7-15(23-2)19-17(12)14(21)11-13-6-8-16(24-3)20(25-4)18(13)26-19/h5-8,14H,9-11H2,1-4H3	null	C[N+]1(CCC2=C3C1CC4=C(C(=C(C=C4)OC)OC)OC3=C(C=C2)OC)[O-]	2.70000005	14337180	COCONUT:(CNP0036824);Natural Products:(UNPD168301);PubChem:(14337180);SuperNatural:(SN00287218)	3178498	358.16554	236.79745922485307	1199_sirius_1230	1230
-6265	1	1	1	2	0.18493762143753809	-259.28995042852523	0.08994974874371861	85.76136097135492	C20H27NO5	[M + K]+	WHRVLAOOFFVJBE	InChI=1S/C20H27NO5/c1-14-10-17(5-6-18(14)23)26-13-16(22)12-21-9-8-15-4-7-19(24-2)20(11-15)25-3/h4-7,10-11,16,21-23H,8-9,12-13H2,1-3H3	4-Hydroxybevantolol	CC1=C(C=CC(=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)O	3.05060291	129061	MeSH:(129061);PubChem:(129061);PubMed	70	400.15192	604.42125	6483_sirius_6839	6839
-6266	1	1	2	2	0.18491322392240986	-59.2710920538513	0.9999999999999999	132.08121186008256	C22H38O12	[M - H2O + H]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	477.23357	387.46171875000005	3185_sirius_3278	3278
-6267	1	1	1	1	0.18484474456528732	-188.03671820508185	0.9999999999999999	72.73297423470162	C25H45NO3	[M + H]+	QXKJTHBWYQHGEY	InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)	Semiplenamide B	CCCCCCCCCCCCCC=CCCC=C(C)C(=O)NCCOC(=O)C	8.30000019	10454085	COCONUT:(CNP0296235);KNApSAcK:(34678);Natural Products:(UNPD166618);PubChem:(10454085);PubMed	2130002	408.34789	916.911875	11477_sirius_12307	12307
-6268	1	1	1	1	0.18483936895291717	-39.09327015882569	0.9999999999999999	62.31660418864872	C20H20O6	[M + H]+	NFAAULYTGYCSKM	InChI=1S/C20H20O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3	null	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)O	3.5	101995247;133562424;137796509	COCONUT:(CNP0340275);KNApSAcK:(34355);Natural Products:(UNPD139028);PubChem:(101995247 133562424 137796509);PubMed	2130002	357.13334	553.7870312499999	5554_sirius_5822	5822
-6269	1	1	1	1	0.18479133826190314	-147.49277463447817	0.9999999999999999	165.1624297669742	C15H16O2	[M + H]+	DTAMQBQGFSVRFE	InChI=1S/C15H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H,1H2,(H,16,17)	Fatty acids, C14-18 and C16-18-unsatd.	C=CC=CC=CC=CC=CC=CC=CC(=O)O	3.29190016	105562;6437119	PubChem:(105562 6437119);PubChem class - safety and toxic	67108866	229.12255	714.4860698890686	8805_sirius_9395	9395
-6270	1	1	2	2	0.1847167623307762	-115.82225782919534	0.9999999999999999	104.94362701299902	C12H12O4	[M + H]+	WHAWELFEJQCZFJ	InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)	2,6-Dioxo-6-phenylhexanoate	C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O	1.29999995	440107;21145055	KEGG:(C03750);PubChem:(440107 21145055);CHEBI:(57479 15707);Biocyc:(26-DIOXO-6-PHENYLHEXANOATE);PubChem class - bio and metabolites	16779554	221.08125	165.9471875	649_sirius_666	666
-6271	1	1	1	1	0.18470974292471562	-291.6702638433473	0.9999999999999999	59.3859216247605	C23H31NO3	[M + H]+	GGCSKBVNBXDYMM	InChI=1S/C23H31NO3/c1-17(2)23(20-8-12-22(27-5)13-9-20)14-15-24(18(3)25)16-19-6-10-21(26-4)11-7-19/h6-13,17,23H,14-16H2,1-5H3	N-(4-methoxybenzyl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]acetamide	CC(C)C(CCN(CC1=CC=C(C=C1)OC)C(=O)C)C2=CC=C(C=C2)OC	4.5999999	1606630;1606631;3776446	COCONUT:(CNP0364005);PubChem:(1606630 1606631 3776446);SuperNatural:(SN00051306 SN00051307);ZINC bio:(ZINC01829718 ZINC01829719)	3153922	370.23829	480.06624999999997	4259_sirius_4414	4414
-6272	1	1	1	1	0.18467749975724618	-87.4571294394441	0.9999999999999999	73.42187575736442	C22H38O12	[M + H3N + H]+	UMJYSOBAPZQHQC	InChI=1S/C22H38O12/c1-10(2)4-5-12(24)11(3)6-7-31-21-19(29)18(28)16(26)14(34-21)9-32-22-20(30)17(27)15(25)13(8-23)33-22/h4,6,12-30H,5,7-9H2,1-3H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol	CC(=CCC(C(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C	-2.0	16082071	COCONUT:(CNP0328986);KNApSAcK:(31155);Natural Products:(UNPD57195);PubChem:(16082071);SuperNatural:(SN00356443)	3178514	512.27071	280.724375	1732_sirius_1776	1776
-6273	1	1	1	1	0.18467666850648923	-28.70765674697128	0.9999999999999999	99.23704214895461	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19538	876.80603515625	10917_sirius_11691	11691
-6274	1	4	1	6	0.184661565708904	-306.4727359528821	0.035678391959798994	34.873344493873745	C30H41N5O7S	[M + K]+	TXGUDNOINHXEMY	InChI=1S/C30H41N5O7S/c1-3-4-14-43-18-25(30(41)42)35-29(40)24(16-20-8-6-5-7-9-20)34-26(37)17-32-27(38)19(2)33-28(39)23(31)15-21-10-12-22(36)13-11-21/h5-13,19,23-25,36H,3-4,14-18,31H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40)(H,41,42)	Tyrosyl-alanylglycyl-phenylalanyl-cysteine S-butyl ester	CCCCSCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	1.80350947	5486916	MeSH:(5486916);PubChem:(5486916);PubMed	70	654.23331	529.47265625	5052_sirius_5268	5268
-6275	1	1	1	1	0.1846566765618105	-4.741915869258219	0.9999999999999999	140.69606156932542	C37H66O5	[M + H]+	UHPKYXAUVQOHQL	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3	Diacylglycerol(16:0/18:3n3)	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.8000002	9543700;14275388;102241525;134770300	COCONUT:(CNP0111780);HMDB:(7105);PubChem:(9543700 14275388 102241525 134770300);SuperNatural:(SN00216944);YMDB Mine;CHEBI:(88449);PubChem class - bio and metabolites	34379661354	591.49916	905.1458515012241	11348_sirius_12160	12160
-6276	1	1	1	1	0.18461814097152424	-400.82038112585593	0.9914572864321609	45.08152822230293	C29H38N2O5	[M + K]+	AJJNFICSFRNOLM	InChI=1S/C29H38N2O5/c32-23-19-31(18-22-9-11-25(12-10-22)35-24-7-3-1-4-8-24)27-14-13-26(36-28(27)21-34-20-23)17-29(33)30-15-5-2-6-16-30/h1,3-4,7-12,23,26-28,32H,2,5-6,13-21H2	null	C1CCN(CC1)C(=O)CC2CCC3C(O2)COCC(CN3CC4=CC=C(C=C4)OC5=CC=CC=C5)O	3.0999999	54659294;54659295;54659296;54659297;54659298;54659299;54659300;54659301	PubChem:(54659294 54659295 54659296 54659297 54659298 54659299 54659300 54659301);CHEBI:(125348)	34	533.24106	653.681875	7531_sirius_7985	7985
-6277	1	1	3	3	0.1845964216067579	-353.6234670098952	0.9994974874371858	56.354284941956756	C31H36N2O9	[M - H2O + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	563.2399	526.3925	4975_sirius_5185	5185
-6278	1	1	1	1	0.18458856186181496	-409.07294983308674	0.9984924623115576	79.39954148083412	C27H31NO6	[M + Na]+	YZPTVULMEDHIFD	InChI=1S/C27H31NO6/c1-17(2)16-33-20-7-8-21-18(3)22(27(30)34-24(21)15-20)9-11-26(29)28-13-12-19-6-10-23(31-4)25(14-19)32-5/h6-8,10,14-15H,1,9,11-13,16H2,2-5H3,(H,28,29)	null	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=C)C)CCC(=O)NCCC3=CC(=C(C=C3)OC)OC	4.5	52905352	COCONUT:(CNP0261325);PubChem:(52905352);SuperNatural:(SN00105112);ZINC bio:(ZINC62001595)	3153922	488.20503	646.6871874999999	7410_sirius_7858	7858
-6279	1	10	1	11	0.1845246525959379	-594.2606865760145	0.032663316582914576	32.81338339347145	C31H43NO12	[M + H]+	XVRUJNYKFPOMPT	InChI=1S/C31H42NO12/c1-5-18-20(12-25(36)37)19(29(40)41-4)8-9-22(18)43-31(15-35)28(39)27(38)30(24(14-34)44-31)13-17-11-21(16(2)3)32-26(17)23(42-30)7-6-10-33/h5,8,11,13,16,18,20,22,24,27-28,33-35,38-39H,1,6-7,9-10,12,14-15H2,2-4H3,(H,36,37)/q-1	null	CC(C)C1=CC2=CC3(C(OC(C(C3O)O)(CO)OC4CC=C(C(C4C=C)CC(=O)O)C(=O)OC)CO)OC(=C2[N-]1)CCCO	0.0	""	COCONUT:(CNP0006974)	2097152	622.28564	635.6949999999999	7215_sirius_7645	7645
-6280	1	1	1	1	0.18451465130574282	-175.05490457627312	0.9999999999999999	115.24506773548062	C16H20O11	[M + H3N + H]+	ICPXTUVIPQOZEN	InChI=1S/C16H20O11/c1-25-9-4-6(2-3-10(18)19)8(5-7(9)17)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h4-5,11-14,16-17,20-22H,2-3H2,1H3,(H,18,19)(H,23,24)	null	COC1=C(C=C(C(=C1)CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	-0.600000024	131834415	HMDB:(128040);PubChem:(131834415);PubChem class - bio and metabolites	16777226	406.13523	201.99852153778076	872_sirius_897	897
-6281	1	1	1	1	0.18449649662556816	-565.0055135212481	0.9773869346733669	24.386038425664545	C29H32N6O6	[M + H]+	FDZQGEIYGFPMOB	InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)	n-1,2,3,4-tetrahydronaphth-1-yl-2''-[3,5-dimethoxybenzamido]-2''-deoxy-adenosine	COC1=CC(=CC(=C1)C(=O)NC2C(C(OC2N3C=NC4=C(N=CN=C43)NC5CCCC6=CC=CC=C56)CO)O)OC	2.5999999	4313;5289484;10393034;46936983;57496910	COCONUT:(CNP0020804);MeSH:(10393034);PubChem:(4313 5289484 10393034 46936983 57496910);PubMed;PubChem class - bio and metabolites	18874438	561.24538	468.57124999999996	4125_sirius_4267	4267
-6282	1	1	1	1	0.1844615329356327	-298.32115521181737	0.9999999999999999	63.476060603172556	C21H27NO4	[M + H]+	BGRJFGWDFMYSGC	InChI=1S/C21H27NO4/c1-16(23)26-19-10-7-17(8-11-19)9-12-21(24)25-15-18-5-4-14-22-13-3-2-6-20(18)22/h7-12,18,20H,2-6,13-15H2,1H3	null	CC(=O)OC1=CC=C(C=C1)C=CC(=O)OCC2CCCN3C2CCCC3	3.96191359	""	COCONUT:(CNP0277899);KNApSAcK:(7766);Natural Products:(UNPD12601);SuperNatural:(SN00361031)	3178512	358.2017	635.5951171875	7198_sirius_7624	7624
-6283	1	1	1	1	0.18443174193571335	-119.99986872094885	0.9999999999999999	159.07393440926333	C23H28O7	[M + H]+	FQGBAYLOQQYXRZ	InChI=1S/C23H28O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-13,18H,1,9H2,2-7H3	null	CC1C(C2(C=C(C(=O)C(=C2O1)OC)OC)CC=C)C3=CC(=C(C(=C3)OC)OC)OC	3.72850037	""	COCONUT:(CNP0190324);Natural Products:(UNPD72817 UNPD72497);SuperNatural:(SN00281998 SN00322462)	3178496	417.19173	610.70369140625	6630_sirius_6998	6998
-6284	1	2	1	2	0.1844099532021585	-334.69646334530825	0.6256281407035176	6.823028192466873	C37H53NO9	[M + Na]+	HLHOLILIPNFYFV	InChI=1S/C37H53NO9/c1-9-44-35(42)20-28-14-11-15-34(41)46-31(21-32(40)37(7)33(47-37)17-16-24(3)30(39)19-28)26(5)36(43-8)25(4)13-10-12-23(2)18-29-22-45-27(6)38-29/h10-13,15-18,22,24,26,28,30-33,36,39-40H,9,14,19-21H2,1-8H3	null	CCOC(=O)CC1CC=CC(=O)OC(CC(C2(C(O2)C=CC(C(C1)O)C)C)O)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)OC	6.0	57824238;89140351;91056138	PubChem:(57824238 89140351 91056138);COCONUT:(CNP0105161)	2097154	678.3601	723.02	8928_sirius_9532	9532
-6285	1	1	1	1	0.18439675303270633	-85.34189575504703	0.9999999999999999	125.41862047740858	C16H22O9	[M + H]+	YTILFWGKUNLJMX	InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3	null	CC(=O)C1=C(C=C(C=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O	-0.567436695	""	COCONUT:(CNP0262356);Natural Products:(UNPD157201);SuperNatural:(SN00321953)	3178496	359.13427	245.906875	1279_sirius_1313	1313
-6286	1	2	1	3	0.18438372079172038	-183.3436430542621	0.6376884422110554	134.25112811717858	C13H11NO3	[M + H]+	SJBFZHNCSGBLEK	InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)	Phenopicolinic acid	C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O	2.29999995	3043792	COCONUT:(CNP0210937);KNApSAcK:(18048);Natural Products:(UNPD41541);PubChem:(3043792);SuperNatural:(SN00370821);PubChem class - safety and toxic	70287378	230.08127	76.01539942264557	468_sirius_478	478
-6287	1	2	1	4	0.1843305315972888	-316.71291247614715	0.0914572864321608	19.6202587016865	C29H38N2O6	[M + H]+	SPSPELDTZLNZGY	InChI=1S/C29H38N2O6/c1-7-9-16-37-22-12-11-21(17-19(22)3)27(32)25-26(31(15-14-30(4)5)29(34)28(25)33)20-10-13-23(36-8-2)24(18-20)35-6/h10-13,17-18,26,32H,7-9,14-16H2,1-6H3	4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-dimethylaminoethyl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione	CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC(=C(C=C3)OCC)OC)O)C	4.9000001	3318326;4410747;5791821;6103131;6103132;40909651;40910061;98374942;98374943	PubChem:(3318326 4410747 5791821 6103131 6103132 40909651 40910061 98374942 98374943);PubChem class - safety and toxic	67108866	511.28101	726.6021142578124	9023_sirius_9638	9638
-6288	1	1	1	1	0.18424865055296213	-239.54195191639806	0.9999999999999999	69.0010952024923	C33H40O11	[M + H]+	CWXKKZCQSUVXCD	InChI=1S/C33H40O11/c1-16(2)27(38)44-33-25(37)24-19(8-10-29(4)20(24)12-23(36)43-26(29)18-9-11-41-14-18)31(6)21(13-22(35)40-7)30(5,15-32(31,33)39)28(33)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3	null	CC(C)C(=O)OC12C(C3(CC1(C(C3CC(=O)OC)(C4CCC5(C(OC(=O)CC5=C4C2=O)C6=COC=C6)C)C)O)C)OC(=O)C	2.79364634	""	COCONUT:(CNP0230263);Natural Products:(UNPD215347)	2129920	613.2662	938.1559374999999	11850_sirius_12722	12722
-6289	1	1	1	1	0.18421326701300164	-358.5808935846076	0.9999999999999999	101.71988015596429	C26H37NO4	[M + H]+	IGJZWRNLGLPQPE	InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine	CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.5	3147831;7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766	COCONUT:(CNP0063205 CNP0186264);PubChem:(3147831 7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766);SuperNatural:(SN00068319 SN00068317 SN00068316 SN00068318);ZINC bio:(ZINC04027902 ZINC04027903 ZINC04027904 ZINC04027905)	3153922	428.27988	673.9368750000001	7973_sirius_8476	8476
-6290	1	1	1	5	0.18412350894138604	-375.97815610964886	0.8688442211055276	27.778251843376808	C32H40N2O6	[M + H]+	RHCWJASAGFPHLO	InChI=1S/C32H40N2O6/c1-21(2)39-25-13-9-23(10-14-25)27-19-29(35)33(31(27)37)17-7-5-6-8-18-34-30(36)20-28(32(34)38)24-11-15-26(16-12-24)40-22(3)4/h9-16,21-22,27-28H,5-8,17-20H2,1-4H3	1,1''-(1,6-Hexanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione)	CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C	4.4000001	3087709;40746825;98171137;98171138	PubChem:(3087709 40746825 98171137 98171138);PubChem class - safety and toxic	67108866	549.29602	580.1066345214844	6033_sirius_6357	6357
-6291	1	1	1	1	0.1841094036225125	-12.078495844601424	0.9999999999999999	123.93565463786874	C33H56O14	[M + H3N + H]+	MPSGDHOYFIUPSO	InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	1.20000005	11628947;10349562;45782905;90470093;101518158;100981376;131753022;139291966	COCONUT:(CNP0283494);HMDB:(41093);Natural Products:(UNPD132332 UNPD170703);PubChem:(11628947 10349562 45782905 90470093 101518158 100981376 131753022 139291966);SuperNatural:(SN00366003 SN00039588 SN00231186);CHEBI:(139423);ZINC bio:(ZINC67902528);PubChem class - bio and metabolites;MeSH:(10349562 131753022);Training Set;PubMed	19980398	694.40151	665.1033259342619	7695_sirius_8161	8161
-6292	1	1	1	1	0.18406183222994413	-441.732589405177	0.9999999999999999	96.68715007622208	C33H47NO7	[M + H]+	KCMLPTJWVQBCMY	InChI=1S/C33H47NO7/c1-41-33-17-23-9-12-31(39)27(11-8-22(13-15-36)28(23)19-32(33)40)30(38)6-2-4-21(5-3-14-35)25-16-24-7-10-26(37)18-29(24)34-20-25/h17,19,21-22,24-25,27,29-30,34-36,38,40H,2-7,9-10,12-16,18,20H2,1H3	null	COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCO)O	4.29319811	""	COCONUT:(CNP0034789 CNP0137177)	2097152	570.34336	481.3025	4289_sirius_4445	4445
-6293	1	1	1	1	0.18400081865500317	-81.36501680045922	0.9999999999999999	82.89687950175968	C21H20O7	[M + H]+	GDOAQHHMFNQXLJ	InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3	(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4-methylenedioxybenzyl) butyrolactone	COC1=CC(=CC2=C1OCO2)CC3C(COC3=O)CC4=CC5=C(C=C4)OCO5	3.5999999	11509246;14018792;102060991	COCONUT:(CNP0109495);HMDB:(38950);Natural Products:(UNPD14951 UNPD52022);PubChem:(11509246 14018792 102060991);SuperNatural:(SN00398842 SN00315087);PubChem class - bio and metabolites;PubMed	19955786	385.12893	634.3394604492187	7144_sirius_7564	7564
-6294	1	1	1	1	0.18393472623205734	-602.2012066304899	0.9999999999999999	55.65968142366637	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26965	901.01439453125	11255_sirius_12059	12059
-6295	1	1	1	1	0.1838977076497292	-383.4442625403558	0.9999999999999999	40.307848563550294	C32H38N2O9	[M + Na]+	ZDIFHDKPJZTRNK	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3	3.83759737	12314887	COCONUT:(CNP0141761);Natural Products:(UNPD164693);PubChem:(12314887)	2129922	617.24763	605.1275	6503_sirius_6859	6859
-6296	1	1	1	1	0.1837087675571166	-165.59996162385116	0.9999999999999999	83.61147524994192	C28H30O14	[M + H]+	BYSWVDZWRHOULM	InChI=1S/C28H30O14/c1-11-20(29)23(32)25(34)27(40-11)37-9-19-22(31)24(33)26(35)28(42-19)41-13-3-4-14-17(7-13)36-8-15(21(14)30)12-2-5-16-18(6-12)39-10-38-16/h2-8,11,19-20,22-29,31-35H,9-10H2,1H3	Pseudobaptisin	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O	-0.800000012	278171;16638198;21627904;44575876;92252358;92252359;92252360;92252361	COCONUT:(CNP0279684);Natural Products:(UNPD150032);PubChem:(278171 16638198 21627904 44575876 92252358 92252359 92252360 92252361);PubMed	2129986	591.17196	339.858125	2609_sirius_2688	2688
-6297	1	1	1	1	0.1836847354748077	-130.45008033903048	0.9914572864321608	22.12896872189639	C16H15NO2	[M + Na]+	QJEJLARVLKHYFW	InChI=1S/C16H15NO2/c1-18-15-6-4-14(5-7-15)12-19-16-8-2-13(3-9-16)10-11-17/h2-9H,10,12H2,1H3	Oprea1_105353	COC1=CC=C(C=C1)COC2=CC=C(C=C2)CC#N	3.0	2774690	MeSH:(2774690);PubChem:(2774690);PubMed	70	276.10017	529.45	5045_sirius_5260	5260
-6298	1	1	1	1	0.18367705028501555	-329.94755824399437	0.9999999999999999	48.141633388162404	C24H33NO7	[M + H]+	VGNCAEIQHDZOLI	InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)	null	CC1C(CC(C(O1)OC(C)CCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.9000001	86289731;134160322	COCONUT:(CNP0308612);PubChem:(86289731 134160322);CHEBI:(140801 79029)	2097186	448.23374	473.3225	4189_sirius_4338	4338
-6299	1	1	1	1	0.18366432819149336	-31.073525439152284	0.9999999999999999	53.631633302494144	C19H21NO4	[M + H]+	LINHZVMHXABQLB	InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3	Isoteolin	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC	3.00422311	98369;133323;6971181;6971182;6994552	COCONUT:(CNP0342312 CNP0414134);KNApSAcK:(1869);Natural Products:(UNPD32396 UNPD60546);PubChem:(98369 133323 6971181 6971182 6994552);SuperNatural:(SN00155934 SN00355366);CHEBI:(5986);ZINC bio:(ZINC00898659 ZINC01704333);MeSH:(98369 133323);KEGG:(C09541);PubMed	3187062	328.15491	286.22024611353874	1815_sirius_1864	1864
-6300	1	1	1	1	0.18365550167494266	-200.51065948722373	0.9999999999999999	79.76976486662238	C15H19NO4	[M + H]+	QERYIRKWVQKWFT	InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3	Oprea1_699520	COC1=C(C=CC(=C1)C=O)OCC(=O)N2CCCCC2	1.70000005	689832	COCONUT:(CNP0009768);Training Set;PubChem:(689832)	2113538	278.1392	476.750567695275	4221_sirius_4370	4370
-6301	1	1	1	1	0.18363778778951115	-20.72417840668772	0.9999999999999999	45.84222648762267	C27H30O16	[M + H]+	MCTZMXCUYPDYNE	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3	Quercetin 3-rhamnoside-7-glucoside	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O	-0.899999976	6325870;14484601;23304581;25245356;44259243;72187829;139031036	HMDB:(135150);SuperNatural:(SN00168195 SN00224214 SN00248122 SN00042586);ZINC bio:(ZINC77269228);additional;Plantcyc:(CPD-8011);PubMed;COCONUT:(CNP0291161);KNApSAcK:(5431);Natural Products:(UNPD14859 UNPD57433 UNPD66057);PubChem:(6325870 14484601 23304581 25245356 44259243 72187829 139031036);CHEBI:(133244);PubChem class - bio and metabolites;KEGG:(C19796);Training Set;Biocyc:(CPD-8011)	20638074	611.16133	292.1556506347656	1919_sirius_1968	1968
-6302	1	1	1	1	0.1836161090159479	-116.21793347258615	0.9884422110552764	23.57797759868285	C19H15NO4	[M + Na]+	YPVQODFCOUHROX	InChI=1S/C19H16NO4/c1-20-5-4-13-8-18-19(24-11-23-18)9-14(13)15(20)6-12-2-3-16-17(7-12)22-10-21-16/h2-5,7-9H,6,10-11H2,1H3/q+1	null	C[N+]1=C(C2=CC3=C(C=C2C=C1)OCO3)CC4=CC5=C(C=C4)OCO5	3.79999995	10336236	Natural Products:(UNPD166930);PubChem:(10336236);SuperNatural:(SN00333000)	1081346	344.0896	603.789091796875	6463_sirius_6818	6818
-6303	1	1	3	3	0.1835396355049672	-68.40037930685925	0.9999999999999999	153.30437533671278	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41033	985.9889990234375	12570_sirius_13541	13541
-6304	1	1	1	1	0.18332012966296	-413.4490093564458	0.9999999999999999	31.49540933191869	C30H46N2O3	[M + H]+	RTXAFYVWLFPEQA	InChI=1S/C30H46N2O3/c1-20(29(35)32(4)19-22-11-7-5-8-12-22)24-15-17-30(3)18-16-25(21(2)26(30)27(24)33)31-28(34)23-13-9-6-10-14-23/h5,7-8,11-12,20-21,23-27,33H,6,9-10,13-19H2,1-4H3,(H,31,34)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)N(C)CC3=CC=CC=C3)O)C)NC(=O)C4CCCCC4	5.69999981	28962698;28962700;45361450	COCONUT:(CNP0037235);PubChem:(28962698 28962700 45361450);SuperNatural:(SN00025839 SN00025840);ZINC bio:(ZINC20466511 ZINC20466513)	3153922	483.35851	973.9812499999999	12396_sirius_13326	13326
-6305	1	1	1	1	0.18322263175684253	-180.02218662877613	0.9999999999999999	60.42179729894291	C18H15NO3	[M + H]+	PUJMLVRTJXBOER	InChI=1S/C18H15NO3/c20-18-13-4-2-1-3-11(13)7-15-14-9-17-16(21-10-22-17)8-12(14)5-6-19(15)18/h1-4,8-9,15H,5-7,10H2	null	C1CN2C(CC3=CC=CC=C3C2=O)C4=CC5=C(C=C41)OCO5	2.79999995	10979242;11737921;11380814	COCONUT:(CNP0203634);KNApSAcK:(25883);Natural Products:(UNPD125842);PubChem:(10979242 11737921 11380814);SuperNatural:(SN00243831);MeSH:(11380814);PubMed	3178582	294.11329	396.63546875	3305_sirius_3409	3409
-6306	1	1	1	1	0.18317433649945802	-144.34543840629115	0.9999999999999999	105.65683251496498	C13H12O2	[M + H]+	UWZLZRMWZHMWKH	InChI=1S/C13H12O2/c1-2-15-13(14)12-9-8-10-6-4-3-5-7-11(10)12/h3-9H,2H2,1H3	1-Azulenecarboxylic acid, ethyl ester	CCOC(=O)C1=C2C=CC=CC=C2C=C1	3.19531918	12947893	COCONUT:(CNP0151651);PubChem:(12947893);SuperNatural:(SN00135757);PubMed;ZINC bio:(ZINC39347314)	3153986	201.09125	512.375	4703_sirius_4894	4894
-6307	1	1	1	1	0.18315652528335963	-208.3271328219423	0.9999999999999999	67.6042744340854	C21H37NO12	[M + H]+	JBKLSCYIAAZAKZ	InChI=1S/C21H37NO12/c1-10-17(31-11(2)24)15(27)19(32-12(3)25)21(30-10)34-18-14(26)13(9-23)33-20(16(18)28)29-8-6-4-5-7-22/h10,13-21,23,26-28H,4-9,22H2,1-3H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)OC(=O)C)O)OC(=O)C	-1.89999998	129626724	PubChem:(129626724);CHEBI:(138187)	34	496.23942	265.2875	1526_sirius_1565	1565
-6308	1	3	1	3	0.18313848629544008	-603.1421091126826	0.06582914572864322	27.35104888912208	C27H34N2O9	[M + H]+	IOMDNBQZRLSOTC	InChI=1S/C27H34N2O9/c1-16-23(32)24(33)25(34)27(37-16)38-20-11-5-17(15-21(20)36-2)6-12-22(31)28-13-3-4-14-29-26(35)18-7-9-19(30)10-8-18/h5-12,15-16,23-25,27,30,32-34H,3-4,13-14H2,1-2H3,(H,28,31)(H,29,35)	null	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)NCCCCNC(=O)C3=CC=C(C=C3)O)OC)O)O)O	1.77264857	""	COCONUT:(CNP0166013);Natural Products:(UNPD222952)	2129920	531.23457	458.01874999999995	4003_sirius_4138	4138
-6309	1	1	3	3	0.18311418957839729	-63.48968856218591	0.9999999999999999	220.14707707960633	C13H24O4	[M - H4O2 + H]+	DXNCZXXFRKPEPY	InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)	Brassilate	C(CCCCCC(=O)O)CCCCCC(=O)O	3.51055408	10458;6994474	HMDB:(2327);SuperNatural:(SN00002517 SN00216183);ZINC bio:(ZINC01700020);additional;MeSH:(10458);PubMed;NORMAN:(NS00010118);COCONUT:(CNP0138353 CNP0346637);PubChem:(10458 6994474);CHEBI:(73718);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87842926	209.15401	287.0071588134766	1855_sirius_1904	1904
-6310	1	1	2	2	0.18303984113602265	-99.61935254670708	0.9999999999999999	88.06668293350553	C21H24O6	[M + H]+	IFIWTPAIQQQGOD	InChI=1S/C21H24O6/c1-12-15(20(22)13-4-6-16(23-2)18(8-13)24-3)10-25-21(12)14-5-7-17-19(9-14)27-11-26-17/h4-9,12,15,20-22H,10-11H2,1-3H3	Magnostellin C	CC1C(COC1C2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C=C4)OC)OC)O	3.0	192256;11245725;71317629;101718725	COCONUT:(CNP0137163);Natural Products:(UNPD195089);PubChem:(192256 11245725 71317629 101718725);SuperNatural:(SN00397798);MeSH:(192256);PubMed	3178566	373.16516	466.20875	4095_sirius_4237	4237
-6311	1	1	1	1	0.18302917144647832	-534.1112709191686	0.9904522613065327	50.9002379778272	C32H38N2O11	[M + H]+	TVLMOIIQVIZSBZ	InChI=1S/C32H38N2O11/c1-15(2)8-9-17-12-18(10-11-22(17)40-6)28(37)34-20-13-19-21(35)14-23(16(3)25(19)43-29(20)38)42-30-24(36)26(44-31(33)39)27(41-7)32(4,5)45-30/h8,10-14,24,26-27,30,35-36H,9H2,1-7H3,(H2,33,39)(H,34,37)	null	CC1=C(C=C(C2=C1OC(=O)C(=C2)NC(=O)C3=CC(=C(C=C3)OC)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	3.96378994	""	COCONUT:(CNP0258035)	2097152	627.25572	482.30156250000005	4304_sirius_4460	4460
-6312	1	1	3	3	0.18298731607905117	-297.8153889307008	0.9999999999999999	121.42221873317722	C19H23NO5	[M - H2O + H]+	VSAWFRIBNLUSOE	InChI=1S/C19H23NO5/c1-21-17-9-14(10-18(22-2)19(17)23-3)11-20-7-6-13-4-5-15-16(8-13)25-12-24-15/h4-5,8-10,20H,6-7,11-12H2,1-3H3	2-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxybenzyl)ethanamine	COC1=CC(=CC(=C1OC)OC)CNCCC2=CC3=C(C=C2)OCO3	3.0	2054437;2054438	COCONUT:(CNP0066960);PubChem:(2054437 2054438);PubMed	2097218	328.15514	477.50869140625	4222_sirius_4371	4371
-6313	1	1	1	9	0.18298671183832307	-425.58026064600773	0.24371859296482415	17.481687423582795	C36H40N6O9	[M + H]+	XOQTWYDDUUZVEY	InChI=1S/C36H40N6O9/c1-23(37-31(43)18-19-32(44)45)33(46)40-29(22-25-11-6-3-7-12-25)36(49)41-20-8-13-30(41)35(48)39-28(21-24-9-4-2-5-10-24)34(47)38-26-14-16-27(17-15-26)42(50)51/h2-7,9-12,14-17,23,28-30H,8,13,18-22H2,1H3,(H,37,43)(H,38,47)(H,39,48)(H,40,46)(H,44,45)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CCC(=O)O	2.79999995	56684139	MeSH:(56684139);PubChem:(56684139);PubMed;PubChem class - bio and metabolites	16777286	701.29249	406.323125	3394_sirius_3506	3506
-6314	1	1	1	1	0.18296758440729263	-449.04635406022663	0.9999999999999999	51.01456173725133	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.33935	712.18625	8746_sirius_9328	9328
-6315	1	1	1	1	0.18295642979635207	-157.10835225101295	0.9999999999999999	17.370199822360505	C16H17NO4	[M + K]+	SYIDOEWSHKRTSH	InChI=1S/C16H17NO4/c1-21-15-10-12(4-7-14(15)19)16(20)17-9-8-11-2-5-13(18)6-3-11/h2-7,10,18-19H,8-9H2,1H3,(H,17,20)	null	COC1=C(C=CC(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	2.37882495	53475488	COCONUT:(CNP0408010);PubChem:(53475488);PubMed	2097218	326.07945	469.63876953125	4129_sirius_4272	4272
-6316	1	1	1	1	0.18294941924213942	-345.91699509648197	0.9999999999999999	52.13521280979727	C28H30N2O6	[M + Na]+	OJUQJRMKIBVBKV	InChI=1S/C28H30N2O6/c1-5-34-26-16-20(6-15-25(26)36-28(32)22-9-11-23(33-4)12-10-22)17-29-30-27(31)18-35-24-13-7-21(8-14-24)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,31)	[2-ethoxy-4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate	CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)C(C)C)OC(=O)C3=CC=C(C=C3)OC	5.69999981	3828542;5934169;9637935	PubChem:(3828542 5934169 9637935);PubChem class - safety and toxic	67108866	513.20037	581.5596875000001	6068_sirius_6396	6396
-6317	1	2	1	2	0.18294375240893124	-311.081789650183	0.17286432160804022	93.35315966013265	C26H29N5O4	[M + H]+	GEPSWFIVXGAFSS	InChI=1S/C26H29N5O4/c1-4-5-13-31-23(27)18(16-19-24(31)29-22-8-6-7-14-30(22)26(19)33)25(32)28-12-11-17-9-10-20(34-2)21(15-17)35-3/h6-10,14-16,27H,4-5,11-13H2,1-3H3,(H,28,32)	1-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2'',3''-d]pyrimidine-3-carboxamide	CCCCN1C2=C(C=C(C1=N)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)N4C=CC=CC4=N2	2.70000005	3717662	COCONUT:(CNP0380238);PubChem:(3717662);SuperNatural:(SN00055810);ZINC bio:(ZINC02107383)	3153922	476.22882	675.6331250000001	8017_sirius_8524	8524
-6318	1	1	1	1	0.1829411187176684	-189.63026267574267	0.9984924623115576	29.45015084762799	C22H25NO3	[M + Na]+	ZUBUUTPRIZDRFQ	InChI=1S/C22H25NO3/c1-17(16-18-8-10-20(26-2)11-9-18)21(24)23-14-12-22(25,13-15-23)19-6-4-3-5-7-19/h3-11,16,25H,12-15H2,1-2H3	1-(3-(4-Methoxyphenyl)-2-methyl-1-oxo-2-propenyl)-4-phenyl-4-piperidinol	CC(=CC1=CC=C(C=C1)OC)C(=O)N2CCC(CC2)(C3=CC=CC=C3)O	3.29999995	3059503;6447503;96842951	PubChem:(3059503 6447503 96842951);PubChem class - safety and toxic	67108866	374.17333	726.2009454345703	9010_sirius_9624	9624
-6319	1	1	1	1	0.18290602904092323	-238.14068931574428	0.9999999999999999	80.97977731202457	C30H42N2O2	[M + H]+	QJDNHGXNNRLIGA	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)	Arachinonoyl 5HT	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	7.88767624	10917796;10027372;14420957;53394325	PubChem:(10917796 10027372 14420957 53394325);CHEBI:(132255);additional;MeSH:(10027372);Training Set;PubMed	540774	463.33264	808.1171875	10040_sirius_10753	10753
-6320	1	1	1	2	0.18288478939873537	-26.7263463651847	0.9824120603015076	37.14809773019706	C17H30O15	[M + Na]+	USDVNAMKKXRXGK	InChI=1S/C17H30O15/c18-1-5-7(21)9(23)10(24)16(29-5)32-14-8(22)6(2-19)30-17(12(14)26)31-13-4(20)3-28-15(27)11(13)25/h4-27H,1-3H2	null	C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O	-5.69999981	131752481	COCONUT:(CNP0253311);HMDB:(38862);Natural Products:(UNPD167564);PubChem:(131752481);SuperNatural:(SN00279591);PubChem class - bio and metabolites	19955722	497.14853	65.3675	268_sirius_276	276
-6321	1	1	1	1	0.1828674797009493	-340.4085842347663	0.9999999999999999	22.714543730863262	C27H43NO4	[M + Na]+	RTQDXHMAHWNJLQ	InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3	null	CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	3.29999995	3730728;16395822;16397295;102119836;124839494;124839495;124867808;124867809	COCONUT:(CNP0363365);KNApSAcK:(28383);Natural Products:(UNPD49013 UNPD105919 UNPD144058);PubChem:(3730728 16395822 16397295 102119836 124839494 124839495 124867808 124867809);SuperNatural:(SN00266357 SN00107120 SN00255403 SN00105864);ZINC bio:(ZINC70665548 ZINC70670183);PubMed	3186770	468.3087	936.2083984374999	11796_sirius_12657	12657
-6322	1	1	1	1	0.18256684555748187	-109.00691071420425	0.9999999999999999	104.33701345743776	C20H20O4	[M + H]+	DMMQXURQRMNSBM	InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3	licarine B	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4	4.5999999	162622;3398496;5814730;5384942;6441061;10860310;58271394;73426829;117917770;123279775;131707305	COCONUT:(CNP0231631);KNApSAcK:(696);Natural Products:(UNPD213922 UNPD107518 UNPD152258 UNPD219734);PubChem:(162622 3398496 5814730 5384942 6441061 10860310 58271394 73426829 117917770 123279775 131707305);SuperNatural:(SN00157513 SN00381673);MeSH:(162622 3398496 5384942 5814730 6441061 10860310 73426829);PubMed	3178582	325.14381	667.9240625	7769_sirius_8243	8243
-6323	1	1	1	1	0.1825665903934146	-211.52804071752035	0.9999999999999999	48.49924682866537	C18H21NO4	[M + H]+	XLIPDHTUSRZSKE	InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)	null	COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O	2.98967528	16119667	COCONUT:(CNP0156994);HMDB:(33028);Natural Products:(UNPD175130);PubChem:(16119667);SuperNatural:(SN00294291);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890378	316.15513	496.6181945800781	4512_sirius_4684	4684
-6324	1	1	1	1	0.18256416093185326	-165.80464778626794	0.9999999999999999	37.345225284664025	C25H32O8	[M + Na]+	DRDZHMFYPWLHJH	InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3	(3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane	CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)OC)OC(=O)C	4.4000001	643557;5319377;14889278	COCONUT:(CNP0402510);Natural Products:(UNPD148633 UNPD9179);PubChem:(643557 5319377 14889278);SuperNatural:(SN00158292 SN00158291);PubMed	3178562	483.1993	911.19484375	11378_sirius_12196	12196
-6325	1	1	2	2	0.18255181170430274	-77.96336553572523	0.9999999999999999	214.56220644280313	C13H16O4	[M + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	237.11246	668.4707812500001	7796_sirius_8272	8272
-6326	1	1	1	1	0.18249369397089008	-382.0053903118969	0.9999999999999999	62.308244596908395	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26569	503.21269042968754	4588_sirius_4768	4768
-6327	1	2	1	2	0.18240281199452366	-365.44692901682146	0.18492462311557792	42.698564737861986	C26H27N5O3	[M + H]+	VHLDNFXBQYQKHU	InChI=1S/C26H27N5O3/c32-16-15-28-11-13-29(14-12-28)23(33)17-31-22-8-4-2-5-18(22)19-9-10-30-25(24(19)31)27-21-7-3-1-6-20(21)26(30)34/h1-8,32H,9-17H2	null	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4CC(=O)N6CCN(CC6)CCO	1.70000005	71827318	PubChem:(71827318);COCONUT:(CNP0142803)	2097154	458.21845	435.936875	3672_sirius_3790	3790
-6328	1	1	1	2	0.18236972554618497	-13.11807602515702	0.9698492462311559	47.236080885310926	C17H14O7	[M + H]+	HRGUSFBJBOKSML	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3	Tricin	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	2.20881319	5281702;46878516	HMDB:(124861);SuperNatural:(SN00157672);ZINC bio:(ZINC05998961);additional;MeSH:(5281702);Plantcyc:(CPD-12572);PubMed;COCONUT:(CNP0147465 CNP0167497 CNP0364189);KNApSAcK:(13329);Natural Products:(UNPD63101);PubChem:(5281702 46878516);CHEBI:(59979 60016);PubChem class - bio and metabolites;KEGG:(C10193);Training Set;Biocyc:(CPD-12572 A-DGAL-HEX-1:5_6:D A-LGLC-HEX-1:5_6:A)	20638078	331.082	461.62453125	4023_sirius_4162	4162
-6329	1	1	1	1	0.18236077057106728	-329.0648794936256	0.9999999999999999	87.92394770738781	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31614	954.1069567132741	12102_sirius_13000	13000
-6330	1	1	1	1	0.18228830749680347	-55.93037906282921	0.9999999999999999	184.7612748275055	C40H54O3	[M + H]+	USOIUYXBYYVLLZ	InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3	null	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C	9.69999981	12312948;101176786;101206558;134771507	COCONUT:(CNP0167879);KNApSAcK:(23239);Natural Products:(UNPD53711 UNPD115608 UNPD176907 UNPD45573 UNPD159343);Training Set;PubChem:(12312948 101176786 101206558 134771507)	2146322	583.41535	986.8928468674421	12582_sirius_13553	13553
-6331	1	1	1	1	0.18228009536821613	-301.50586504961905	0.9999999999999999	48.71035833975606	C28H30N2O4	[M + H]+	LCXMVNFJUPRXER	InChI=1S/C28H30N2O4/c1-19-5-9-21(10-6-19)17-24(30-27(31)23-12-7-20(2)8-13-23)28(32)29-16-15-22-11-14-25(33-3)26(18-22)34-4/h5-14,17-18H,15-16H2,1-4H3,(H,29,32)(H,30,31)	N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide	CC1=CC=C(C=C1)C=C(C(=O)NCCC2=CC(=C(C=C2)OC)OC)NC(=O)C3=CC=C(C=C3)C	5.30000019	4337013;6073270;16462566	PubChem:(4337013 6073270 16462566);PubChem class - safety and toxic	67108866	459.2285	556.944140625	5596_sirius_5868	5868
-6332	1	6	1	1	0.18226798745179196	-407.36886373460527	0.9999999999999999	36.83813433358059	C26H40N2O3	[M + H]+	HCDKCRWXMKIBIY	InChI=1S/C26H40N2O3/c1-19-17-25(31-16-13-27-11-14-30-15-12-27)21(3)24-18-22(7-8-23(19)24)20(2)26(29)28-9-5-4-6-10-28/h17,20,22H,4-16,18H2,1-3H3	(2S)-2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-piperidin-1-ylpropan-1-one	CC1=CC(=C(C2=C1CCC(C2)C(C)C(=O)N3CCCCC3)C)OCCN4CCOCC4	4.19999981	7135367;7135368	COCONUT:(CNP0049113);PubChem:(7135367 7135368);SuperNatural:(SN00026809);ZINC bio:(ZINC20504639)	3153922	429.31006	960.903125	12210_sirius_13121	13121
-6333	1	2	1	5	0.18225844473673425	-155.94682222859	0.2522613065326633	45.09938221873004	C30H54O9	[M + H3N + H]+	OJLRAIOADFIRJN	InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3	2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCO	3.5999999	15593895	PubChem:(15593895);COCONUT:(CNP0286414)	2097154	576.4118	779.9439907979965	9742_sirius_10426	10426
-6334	1	1	1	1	0.1822580488743645	-191.43649969471107	0.9999999999999999	48.62479068083479	C16H15NO4	[M + H]+	HONCWUVXYYRGOG	InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18)	Oprea1_415844	CCOC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCO3	2.9000001	669574	COCONUT:(CNP0009474);Training Set;PubChem:(669574);PubMed	2113602	286.10832	424.85249999999996	3572_sirius_3687	3687
-6335	1	1	1	1	0.1822221270475902	-308.41912050082294	0.9999999999999999	31.992447687330476	C29H39NO	[M + H]+	KJDSEFLYDWGLDK	InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3	null	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C	7.0	101879483	PubChem:(101879483);COCONUT:(CNP0270708)	2097154	418.31101	1025.1956249999998	12995_sirius_14016	14016
-6336	1	1	1	1	0.18217413829540802	-236.15016176065572	0.9999999999999999	76.23538066615305	C22H23NO4	[M + H]+	LSHWPMDSSJFYMX	InChI=1S/C22H23NO4/c1-4-27-21(24)14-9-18(15-23)22(16-5-10-19(25-2)11-6-16)17-7-12-20(26-3)13-8-17/h5-8,10-13H,4,9,14H2,1-3H3	Ethyl 4-cyano-5,5-bis(4-methoxyphenyl)-4-pentenoate	CCOC(=O)CCC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C#N	4.4000001	3087668	PubChem:(3087668);PubChem class - safety and toxic	67108866	366.17036	587.3820190429688	6150_sirius_6483	6483
-6337	1	1	1	1	0.18216405099295996	-273.9527462255156	0.9999999999999999	127.08286846587117	C28H41NO3	[M + H]+	MVVPIAAVGAWJNQ	InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)	Arachidonyl dopamine	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O	7.30000019	443750;5282105;6483059;11113227;52922082;87072244;124937409;124307123	SuperNatural:(SN00214061);ZINC bio:(ZINC04102443);additional;MeSH:(5282105);PubMed;COCONUT:(CNP0374761);PubChem:(443750 5282105 6483059 11113227 52922082 87072244 124937409 124307123);CHEBI:(31231);PubChem class - bio and metabolites;KEGG:(C12271);Training Set;Biocyc:(CPD-22219)	20474214	440.3167	1019.7475	12925_sirius_13941	13941
-6338	1	1	1	1	0.1820307802075429	-437.24951246379317	0.9728643216080403	37.196524642155744	C33H36O20	[M + Na]+	MQBGLPGSFLGYIC	InChI=1S/C33H36O20/c1-8-20(39)23(42)29(52-32-25(44)21(40)19(38)9(2)49-32)28(48-8)18-14(37)7-16-17(13(36)6-15(50-16)10-3-4-11(34)12(35)5-10)27(18)51-33-26(45)22(41)24(43)30(53-33)31(46)47/h3-9,19,21-26,28-30,32-35,37-38,40-45H,1-2H3,(H,46,47)	null	CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)O)O)O)O	-2.4000001	131833675	HMDB:(127312);PubChem:(131833675);PubChem class - bio and metabolites	16777226	775.16942	285.255	1820_sirius_1869	1869
-6339	1	1	1	1	0.18195734959417958	-400.7621214805427	0.9999999999999999	47.545713396769386	C24H35NO4	[M + H]+	YPTTWCHQIBJKEY	InChI=1S/C24H35NO4/c1-15-17-5-9-23(20(15)27)10-6-18-22(3)7-4-8-24(18,19(23)13-17)14-25(21(22)28)11-12-29-16(2)26/h17-20,27H,1,4-14H2,2-3H3	null	CC(=O)OCCN1CC23CCCC(C2CCC45C3CC(CC4)C(=C)C5O)(C1=O)C	2.79999995	10834913	COCONUT:(CNP0161800);Natural Products:(UNPD170835);PubChem:(10834913);SuperNatural:(SN00331461)	3178498	402.26458	738.09625	9190_sirius_9819	9819
-6340	1	1	1	1	0.18194257938680924	-263.56650318684797	0.9999999999999999	69.08395861508454	C32H34N2O6	[M + H]+	DEWJJPMPIRTPPW	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	4.5	102480093	COCONUT:(CNP0258401);Natural Products:(UNPD214139 UNPD6882);PubChem:(102480093);SuperNatural:(SN00225193)	3178498	543.24988	634.1604604244233	7148_sirius_7568	7568
-6341	1	1	1	1	0.18191933529601473	-87.64601605249747	0.9999999999999999	115.46121033126245	C20H22O5	[M + H]+	SDXLCXZRXWWAGW	InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3	oleiferin C	CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)O	4.19999981	9974649;14018332;14018333;44254704;44450607;102597486	COCONUT:(CNP0192753);HMDB:(38930);Natural Products:(UNPD77879 UNPD188352 UNPD115205);PubChem:(9974649 14018332 14018333 44254704 44450607 102597486);SuperNatural:(SN00234724 SN00329457 SN00270755);PubChem class - bio and metabolites;MeSH:(44254704 102597486);PubMed	19955790	343.15451	722.6984375	8954_sirius_9561	9561
-6342	1	1	1	1	0.18190165048389628	-423.86247247092757	0.9999999999999999	70.75572184285906	C26H40N2O3	[M + H]+	LRILPBQFUXAUAE	InChI=1S/C26H40N2O3/c1-6-28(7-2)25(31)17(3)20-13-15-26(5)16-14-21(18(4)22(26)23(20)29)27-24(30)19-11-9-8-10-12-19/h8-12,17-18,20-23,29H,6-7,13-16H2,1-5H3,(H,27,30)	null	CCN(CC)C(=O)C(C)C1CCC2(CCC(C(C2C1O)C)NC(=O)C3=CC=CC=C3)C	4.5	28962560;28962561;45361398;134787213	COCONUT:(CNP0376036);PubChem:(28962560 28962561 45361398 134787213);SuperNatural:(SN00025751 SN00025750);ZINC bio:(ZINC20466270 ZINC20466272)	3153922	429.31209	829.98125	10305_sirius_11041	11041
-6343	1	1	1	4	0.18186185923951922	-309.3655136747089	0.8070351758793971	38.59483162378241	C28H23NO7	[M + H]+	ZMXSIINLCWASSN	InChI=1S/C28H23NO7/c1-29-15-17(21-13-18(32-2)7-9-22(21)29)12-26-27(30)20-8-6-19(14-24(20)36-26)35-28(31)16-5-10-23(33-3)25(11-16)34-4/h5-15H,1-4H3	2-[(5-methoxy-1-methylindol-3-yl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 3,4-di methoxybenzoate	CN1C=C(C2=C1C=CC(=C2)OC)C=C3C(=O)C4=C(O3)C=C(C=C4)OC(=O)C5=CC(=C(C=C5)OC)OC	5.0	16419180;72170907	COCONUT:(CNP0068117);PubChem:(16419180 72170907);SuperNatural:(SN00150144);ZINC bio:(ZINC09423957)	3153922	486.15561	666.176875	7718_sirius_8186	8186
-6344	1	1	1	1	0.18182926872845148	-4.824654731523613	0.9999999999999999	136.76028230424268	C37H66O5	[M + H]+	UHPKYXAUVQOHQL	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3	Diacylglycerol(16:0/18:3n3)	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.8000002	9543700;14275388;102241525;134770300	COCONUT:(CNP0111780);HMDB:(7105);PubChem:(9543700 14275388 102241525 134770300);SuperNatural:(SN00216944);YMDB Mine;CHEBI:(88449);PubChem class - bio and metabolites	34379661354	591.49917	911.2745756879433	11408_sirius_12228	12228
-6345	1	1	1	1	0.1817956939643703	-222.96746258220918	0.0	62.15500605861522	C39H64O11	[M + Na]+	OXJDWSLZGBHGCI	InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3	null	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7=C)C)O)C)O)C)C)O)O)O)O)O	3.0	101203690	COCONUT:(CNP0314813);KNApSAcK:(37838);Natural Products:(UNPD13496 UNPD75304);PubChem:(101203690);SuperNatural:(SN00280588 SN00404805)	3178514	731.43443	917.4124999999999	11488_sirius_12319	12319
-6346	1	1	1	1	0.18156686141141964	-259.95272793527386	0.9999999999999999	110.9267867175088	C22H26O3	[M + H]+	FDLKGACURJDMFZ	InChI=1S/C22H26O3/c1-16(2)6-13-20-21(24-4)14-18(15-22(20)25-5)8-7-17-9-11-19(23-3)12-10-17/h6-12,14-15H,13H2,1-5H3	1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene	CC(=CCC1=C(C=C(C=C1OC)C=CC2=CC=C(C=C2)OC)OC)C	6.0	18546459;69713279	COCONUT:(CNP0117275);KNApSAcK:(15559);Natural Products:(UNPD88627 UNPD228636);PubChem:(18546459 69713279);SuperNatural:(SN00384711)	3178514	339.19553	900.905	11248_sirius_12051	12051
-6347	1	1	1	1	0.1815603099353291	-141.32908732850402	0.9999999999999999	59.34866271213448	C13H12O2	[M + H]+	LWWOWQZGAGVVEU	InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3	2,3,6-Trimethylnaphthoquinone	CC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C)C	2.5999999	88562	COCONUT:(CNP0115309);Natural Products:(UNPD24398);PubChem:(88562);SuperNatural:(SN00373531);MeSH:(88562);PubMed;KEGG Mine	8593113158	201.09134	742.51078125	9258_sirius_9896	9896
-6348	1	1	1	1	0.1815193042311384	-79.40943771368845	0.9999999999999999	89.20925346793143	C21H24O4	[M + H]+	ITFKWUHXYCXXFF	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3	(+)-Acuminatin	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC	4.69999981	5315037;6441048;6442251;53934174;71763018	COCONUT:(CNP0170051);KNApSAcK:(32698);Natural Products:(UNPD85789 UNPD88511 UNPD95808);PubChem:(5315037 6441048 6442251 53934174 71763018);SuperNatural:(SN00157387 SN00284800 SN00374355);CHEBI:(132649);MeSH:(6441048);PubMed;KEGG Mine	8593113206	341.17507	645.0294249725341	7396_sirius_7842	7842
-6349	1	1	1	1	0.18149709159792052	-83.93714395865642	0.9999999999999999	12.743771731353938	C16H30O9	[M + Na]+	KCAYCKZTNBMWEB	InChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(18)7-24-15-14(22)13(21)12(20)10(6-17)25-15/h9-15,17-23H,1,4-7H2,2-3H3	null	CC(C)(C(CCC(=C)C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O	-1.89999998	10522911;101015630	COCONUT:(CNP0323222);Natural Products:(UNPD85069);PubChem:(10522911 101015630);SuperNatural:(SN00262384 SN00163559)	3178498	389.17898	221.12515624999997	1036_sirius_1065	1065
-6350	1	1	1	1	0.1814713859429036	-32.1849750511693	0.9999999999999999	41.48707963495077	C22H26O7	[M + H3N + H]+	NQDCTUUMEFECTD	InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3	Hernanol	COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)O)OC	3.5999999	641789;10862439;101259019	COCONUT:(CNP0104669);KNApSAcK:(43571);Natural Products:(UNPD176329);PubChem:(641789 10862439 101259019);SuperNatural:(SN00349181);PubChem class - bio and metabolites;MeSH:(641789);Plantcyc:(CPD-17594);PubMed;Biocyc:(CPD-17594)	20088918	420.20266	519.25	4848_sirius_5051	5051
-6351	1	1	1	2	0.1814443118311696	-434.085535841024	0.9402010050251257	31.466429938404932	C31H29N3O4	[M + H]+	GNRPBTCXHXPLPX	InChI=1S/C31H29N3O4/c1-38-26-10-6-20(7-11-26)15-29(35)32-27-12-13-28-25-14-21(18-34(28)31(27)37)17-33(19-25)30(36)24-9-8-22-4-2-3-5-23(22)16-24/h2-13,16,21,25H,14-15,17-19H2,1H3,(H,32,35)	null	COC1=CC=C(C=C1)CC(=O)NC2=CC=C3C4CC(CN(C4)C(=O)C5=CC6=CC=CC=C6C=C5)CN3C2=O	4.0	11885865	COCONUT:(CNP0035769);PubChem:(11885865);SuperNatural:(SN00009724);ZINC bio:(ZINC04258873)	3153922	508.22344	513.1018855285645	4711_sirius_4904	4904
-6352	1	2	1	1	0.18143209128521667	-287.9604567188693	0.9954773869346734	100.95301860726889	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.4012	914.86125	11437_sirius_12262	12262
-6353	1	1	1	1	0.1813907934342629	-234.31179980099557	0.9999999999999999	67.29718726333309	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.4319	1013.895	12884_sirius_13897	13897
-6354	1	1	1	1	0.18126100354816885	-183.17490368629285	0.9954773869346734	46.513722073124526	C27H36O15	[M + H]+	AEJMLRVPTZEQEF	InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3	Loganin pentaacetate	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0.899999976	598308;443344;2752071;11887224;11887225;11887226;11887227;91725387;101021460;101021461;124528014;124767615;124767616;124767617	COCONUT:(CNP0239743);Natural Products:(UNPD14582 UNPD178143);PubChem:(598308 443344 2752071 11887224 11887225 11887226 11887227 91725387 101021460 101021461 124528014 124767615 124767616 124767617);SuperNatural:(SN00382703 SN00130070 SN00130071 SN00276567 SN00130069 SN00130068);CHEBI:(6514);ZINC bio:(ZINC04268369 ZINC04268370 ZINC04268371 ZINC04268372);KEGG:(C11663)	3186978	601.21397	330.5575	2491_sirius_2565	2565
-6355	1	2	1	3	0.18125296348540268	-357.84804846858333	0.19145728643216084	53.8873465690655	C14H18N4O7S	[M - H2O + Na]+	BBJNKITZVYIPHJ	InChI=1S/C14H18N4O7S/c1-8(2)7-15-11(19)14(22)18-26(24,25)10-5-3-9(4-6-10)16-12(20)13(21)17-23/h3-6,8,23H,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)	N''-[4-[[2-(hydroxyamino)-2-oxoacetyl]amino]phenyl]sulfonyl-N-(2-methylpropyl)oxamide	CC(C)CNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C(=O)NO	0.699999988	3067507	PubChem:(3067507);PubChem class - safety and toxic	67108866	391.0679	559.0971875	5628_sirius_5904	5904
-6356	1	2	1	1	0.18118461761525126	-35.27617835502	0.9999999999999999	84.73098252769599	C16H30O10	[M + H3N + H]+	ORHSFZRDKVQIOW	InChI=1S/C16H30O10/c1-2-3-4-5-23-14-12(20)11(19)10(18)9(26-14)6-24-15-13(21)16(22,7-17)8-25-15/h9-15,17-22H,2-8H2,1H3	null	CCCCCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-1.72114575	""	COCONUT:(CNP0135850);Natural Products:(UNPD227366)	2129920	400.21823	273.384375	1647_sirius_1689	1689
-6357	1	3	1	2	0.18116384159643753	-198.97284470763685	0.022613065326633167	43.46100218726427	C28H58O10	[M + H3N + H]+	MEPDRUVBZDYVEU	InChI=1S/C28H58O10/c1-2-3-4-5-6-7-8-9-11-30-13-15-32-17-19-34-21-23-36-25-27-38-28-26-37-24-22-35-20-18-33-16-14-31-12-10-29/h29H,2-28H2,1H3	3,6,9,12,15,18,21,24,27-Nonaoxaheptatriacontan-1-Ol	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	2.90994596	13797358	PubChem:(13797358);PubChem class - bio and metabolites	16777218	572.43784	771.25375	9623_sirius_10292	10292
-6358	1	1	3	3	0.18116317894387438	-101.9905237432222	0.9999999999999999	38.15735709707222	C14H14O3	[M + H]+	NWIMPGMAVYLECN	InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3	methyl(6-methoxy-2-naphthyl)acetate	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)OC	2.91285133	90324;71750447	PubChem:(90324 71750447);NORMAN:(NS00027526)	262146	231.10188	617.98	6790_sirius_7179	7179
-6359	1	1	1	1	0.18116314180842258	-122.90499919106749	0.9999999999999999	74.70737009398447	C28H50N2O2	[M + H]+	WPDPJKDSGPYRKL	InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)	null	CCCCCC1C=CC(C(C1CCCCC)C=CC(=O)NCC(C)C)C(=O)NCC(C)C	8.30000019	53243800	COCONUT:(CNP0246669);Natural Products:(UNPD99060);PubChem:(53243800);SuperNatural:(SN00307271)	3178498	447.39516	934.98	11785_sirius_12645	12645
-6360	1	1	1	1	0.18114831026997488	-186.89153474520057	0.9999999999999999	106.84572166891863	C17H21NO2	[M + H]+	YACKUJVZHUOMIV	InChI=1S/C17H21NO2/c19-12-11-18(13-15-7-3-1-4-8-15)14-17(20)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2	2-[benzyl(2-hydroxyethyl)amino]-1-phenylethanol	C1=CC=C(C=C1)CN(CCO)CC(C2=CC=CC=C2)O	1.89999998	3869797;57855582;68577115	PubChem:(3869797 57855582 68577115);NORMAN:(NS00008288)	262146	272.16497	758.7350000000001	9479_sirius_10140	10140
-6361	1	1	1	1	0.18113586773164195	-453.5284652248197	0.9376884422110553	34.493937161976916	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41172	986.8558935546876	12579_sirius_13550	13550
-6362	1	2	1	1	0.18113305389422307	-71.35532511990944	0.9999999999999999	66.29402729259363	C16H30O10	[M + H3N + H]+	QGZWEFZSPCYRKL	InChI=1S/C16H30O10/c1-3-7(2)5-23-16-14(22)12(20)11(19)9(26-16)6-24-15-13(21)10(18)8(4-17)25-15/h7-22H,3-6H2,1-2H3	null	CCC(C)COC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O	-1.89999998	125416295;125416296;125416297;125416298;129008895	COCONUT:(CNP0157923);Training Set;PubChem:(125416295 125416296 125416297 125416298 129008895)	2113538	400.21872	226.46625	1075_sirius_1105	1105
-6363	1	1	1	1	0.18106462204427792	-61.13306152492362	0.9999999999999999	52.90048503134823	C16H24O9	[M + H]+	FXWPDMYNUJVFJZ	InChI=1S/C16H24O9/c1-6-2-8(19)11-7(3-17)5-23-15(10(6)11)25-16-14(22)13(21)12(20)9(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3	null	CC1CC(C2C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O	-1.79999995	101630463;101923515	COCONUT:(CNP0185241);Natural Products:(UNPD110513 UNPD122653 UNPD80657);PubChem:(101630463 101923515);SuperNatural:(SN00260439 SN00228855 SN00368601);KEGG Mine	8593113090	361.14995	198.41875000000002	847_sirius_872	872
-6364	1	1	1	1	0.18101013440815272	-512.4420938663628	0.9999999999999999	53.54312896129963	C32H36N2O9	[M + H]+	YJGFOEMLJCZCLE	InChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3	null	COC1=C(C(=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)O	1.89999998	71754313;90489199;99804763;99804764;99804765;133142004;135637626	COCONUT:(CNP0169902);PubChem:(71754313 90489199 99804763 99804764 99804765 133142004 135637626);SuperNatural:(SN00114118);ZINC bio:(ZINC79193178)	3153922	593.25011	552.3199999999999	5531_sirius_5798	5798
-6365	1	1	1	2	0.18095356710174332	-235.33922786415064	0.06331658291457287	60.036225300471195	C15H27N5O5	[M + H]+	LTLYEAJONXGNFG	InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)	Lopac-E-3132	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	-0.899999976	123985;439487;4641099;7098620;9906750;15571349;11957542;21027929;44120076;58648629;58669339;92851336;117863630;124352002;134693142	COCONUT:(CNP0341199);PubChem:(123985 439487 4641099 7098620 9906750 15571349 11957542 21027929 44120076 58648629 58669339 92851336 117863630 124352002 134693142);CHEBI:(30270);ZINC bio:(ZINC04095645 ZINC04475165 ZINC13493525 ZINC28244802);additional;MeSH:(123985 439487 4641099 11957542 134693142);KEGG:(C01341);PubChem class - safety and toxic;Training Set;PubMed	69755238	358.20754	75.96187499999999	517_sirius_528	528
-6366	1	1	1	1	0.1809501434899544	-148.0374398315048	0.9999999999999999	28.773102900112796	C20H28O11	[M + Na]+	ZUHORNOCVFKCRI	InChI=1S/C20H28O11/c1-8-4-3-5-10(13(8)9(2)22)29-20-18(27)16(25)15(24)12(31-20)7-28-19-17(26)14(23)11(6-21)30-19/h3-5,11-12,14-21,23-27H,6-7H2,1-2H3	null	CC1=C(C(=CC=C1)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O)C(=O)C	-1.70000005	102193623	COCONUT:(CNP0121541);Natural Products:(UNPD221502);PubChem:(102193623)	2129922	467.15314	318.08	2310_sirius_2377	2377
-6367	1	1	1	1	0.18089481899312304	-329.8390034982777	0.9999999999999999	77.58958849048226	C29H39NO	[M + H]+	KJDSEFLYDWGLDK	InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3	null	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C	7.0	101879483	PubChem:(101879483);COCONUT:(CNP0270708)	2097154	418.31086	997.9549999999999	12721_sirius_13717	13717
-6368	1	1	1	2	0.18089459161149576	-350.27519799278383	0.8959798994974875	42.600550377906714	C23H25NO10	[M + H]+	ZYQZCOGCBDIUDK	InChI=1S/C23H25NO10/c1-12(25)29-11-18-20(30-13(2)26)21(31-14(3)27)22(32-15(4)28)23(34-18)33-17-9-5-7-16-8-6-10-24-19(16)17/h5-10,18,20-23H,11H2,1-4H3	quinolin-8-yl 2,3,4,6-tetra-O-acetylhexopyranoside	CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC3=C2N=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C	1.79999995	3491681;5296009;41330215;41330216;70438495;124904516;124904517;133269053	COCONUT:(CNP0198092);PubChem:(3491681 5296009 41330215 41330216 70438495 124904516 124904517 133269053);SuperNatural:(SN00084402 SN00084403);ZINC bio:(ZINC10040395 ZINC10040397)	3153922	476.15607	326.79375	2453_sirius_2525	2525
-6369	1	1	1	1	0.1808657488713329	-140.2656851894069	0.9999999999999999	100.04964138424685	C26H24O5	[M + H]+	VFOUMXCASJFNBE	InChI=1S/C26H24O5/c1-16-5-7-18(8-6-16)15-30-20-10-11-21-23(14-20)31-17(2)25(26(21)27)19-9-12-22(28-3)24(13-19)29-4/h5-14H,15H2,1-4H3	3-(3,4-dimethoxyphenyl)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-one	CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=C(O3)C)C4=CC(=C(C=C4)OC)OC	5.30000019	1752272	COCONUT:(CNP0235156);PubChem:(1752272);SuperNatural:(SN00053605);ZINC bio:(ZINC02095879)	3153922	417.17037	639.84	7275_sirius_7713	7713
-6370	1	2	1	4	0.18083274522954676	-281.38632494878544	0.3809045226130654	43.00006187139396	C35H46O11	[M + H]+	JUTSMXHGEKYOLZ	InChI=1S/C35H46O11/c1-19-15-16-34(8,9)32(44-24(6)38)30(42-22(4)36)28(40)20(2)17-27-29(45-33(41)26-13-11-10-12-14-26)21(3)18-35(27,46-25(7)39)31(19)43-23(5)37/h10-17,19,21,27-32,40H,18H2,1-9H3	null	CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C=C(C(C(C(C(C=CC(C2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)O)C)OC(=O)C	4.69999981	11104199;45360359;101267461;101267462;134742468	COCONUT:(CNP0159513);Natural Products:(UNPD108287);PubChem:(11104199 45360359 101267461 101267462 134742468);SuperNatural:(SN00286936 SN00040767);ZINC bio:(ZINC67912271);additional;Training Set;PubMed	3727426	643.31299	825.4043750000001	10248_sirius_10981	10981
-6371	1	1	1	1	0.18081661557405232	-131.98487357860847	0.9989949748743717	47.360533725875655	C14H21NO9	[M + H]+	ZRAWPYYLRZSVEU	InChI=1S/C14H21NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5,15H2,1-4H3	Oprea1_728493	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N)OC(=O)C)OC(=O)C	-1.62213016	202260;408523;4409551;7057275;7057276;7057277;7057278;7057279;7057280;7057281;7057282;7171713;7171714;7171715;6101962;11589997;13059363;11121562;28407748;28838312;45040474;45050204;43835681;44119313;45933876;46783003;46783005;60128129;59491222;59491223;69984968;70812382;70841891;70846748;90049716;90359621;92642072;98107285;98107286;98107288;98107290;91866121;91866122;118054733;117743485;124178466;124302184;124383934;126968814;126968909;129653416;131742299;131745231;132053074;134695318	COCONUT:(CNP0067688);PubChem:(202260 408523 4409551 7057275 7057276 7057277 7057278 7057279 7057280 7057281 7057282 7171713 7171714 7171715 6101962 11589997 13059363 11121562 28407748 28838312 45040474 45050204 43835681 44119313 45933876 46783003 46783005 60128129 59491222 59491223 69984968 70812382 70841891 70846748 90049716 90359621 92642072 98107285 98107286 98107288 98107290 91866121 91866122 118054733 117743485 124178466 124302184 124383934 126968814 126968909 129653416 131742299 131745231 132053074 134695318);SuperNatural:(SN00134438 SN00134998 SN00135388 SN00134437);ZINC bio:(ZINC20310473 ZINC20310477 ZINC31829381 ZINC34868693);PubChem class - safety and toxic;PubMed	70262850	348.12943	413.48	3462_sirius_3576	3576
-6372	1	1	1	1	0.18079171396032973	-567.2227580984951	0.9999999999999999	35.90938884747348	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26971	919.6275	11516_sirius_12351	12351
-6373	1	1	1	1	0.18078005348215673	-315.377181420252	0.9999999999999999	62.83525297265107	C27H39NO4	[M + H]+	DEQLZTQITSWABQ	InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	N-(.alpha.-Linolenoyl) Tyrosine	CCC=CCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.9000001	6709850;9867951;35020415;53393992	COCONUT:(CNP0169243);Training Set;PubChem:(6709850 9867951 35020415 53393992);PubMed;additional	2637890	442.29597	828.09375	10275_sirius_11009	11009
-6374	1	1	1	1	0.180774280989502	-47.90765963589408	0.9999999999999999	4052.2866687501455	C22H28O5	[M + H3N + H]+	JLJAVUZBHSLLJL	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3	Galbelgin	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	4.4000001	609882;101749;158504;443018;443026;7099836;15559448;11975378;11975478;21722900;44299954;44299968;44340797;53961637;102004935	SuperNatural:(SN00024321 SN00159177 SN00002195 SN00159817 SN00036260 SN00256936 SN00024267 SN00027398 SN00254383 SN00266287);ZINC bio:(ZINC01532042 ZINC04098925 ZINC17836230 ZINC18269677 ZINC29555312);additional;MeSH:(101749 443026 609882 11975378 44340797 102004935);PubMed;COCONUT:(CNP0286348);KNApSAcK:(2623);Natural Products:(UNPD84722 UNPD155582 UNPD74058 UNPD174210 UNPD156903 UNPD192814 UNPD182738 UNPD182763 UNPD72673);PubChem:(609882 101749 158504 443018 443026 7099836 15559448 11975378 11975478 21722900 44299954 44299968 44340797 53961637 102004935);CHEBI:(69669 9041 69668 132648);KEGG:(C10879 C10892);Training Set	3727734	390.22827	749.63513671875	9372_sirius_10022	10022
-6375	1	1	1	1	0.1807282069950223	-354.6868261709133	0.9999999999999999	115.90098440491496	C32H38N2O4	[M + H]+	VFAYVFXEKSOZAD	InChI=1S/C32H38N2O4/c1-19-7-6-8-24-15-23(18-35)21(3)30-28(16-22-17-33-27-10-5-4-9-26(22)27)34-31(38)32(24,30)29(37)12-11-25(36)14-20(2)13-19/h4-6,8-10,13,15,17,19,21,24,28,30,33,35H,7,11-12,14,16,18H2,1-3H3,(H,34,38)	null	CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)CC(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)CO	3.29999995	122180304;139583879	COCONUT:(CNP0353560);PubChem:(122180304 139583879);PubMed	2097218	515.2912	816.855	10145_sirius_10868	10868
-6376	1	1	1	1	0.18072300411116204	-159.51932065190817	0.9999999999999999	160.5537029249881	C18H35NO8	[M + H]+	ULFDDCMLZXCULT	InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3	null	CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O	-0.100000001	23722945	PubChem:(23722945);PubChem class - bio and metabolites	16777218	394.24422	265.47468749999996	1529_sirius_1568	1568
-6377	1	1	1	1	0.1807132254239739	-411.8180262766352	0.9999999999999999	92.60120096614045	C33H47NO7	[M + H]+	KCMLPTJWVQBCMY	InChI=1S/C33H47NO7/c1-41-33-17-23-9-12-31(39)27(11-8-22(13-15-36)28(23)19-32(33)40)30(38)6-2-4-21(5-3-14-35)25-16-24-7-10-26(37)18-29(24)34-20-25/h17,19,21-22,24-25,27,29-30,34-36,38,40H,2-7,9-10,12-16,18,20H2,1H3	null	COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCCO)C3CC4CCC(=O)CC4NC3)O)CCO)O	4.29319811	""	COCONUT:(CNP0034789 CNP0137177)	2097152	570.3434	491.9375	4425_sirius_4590	4590
-6378	1	1	1	1	0.18070986498887515	-204.47289841419854	0.9819095477386937	49.838526824751554	C16H21NO5	[M + H]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	308.15012	539.6793749999999	5283_sirius_5519	5519
-6379	1	1	1	1	0.18070735500600296	-47.85043767099474	0.9999999999999999	180.93712596301424	C15H18O3	[M + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	247.13302	458.025	4005_sirius_4140	4140
-6380	1	1	1	1	0.18069794352412683	-46.06764395435428	0.9999999999999999	198.7894879555928	C21H24O4	[M + H]+	NOCFZVAZFGCLEH	InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3	(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran	CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC	4.80000019	21722968	COCONUT:(CNP0303420);Natural Products:(UNPD59870);PubChem:(21722968);SuperNatural:(SN00158351)	3178498	341.17517	769.6565625000001	9599_sirius_10268	10268
-6381	1	1	3	3	0.18060948629763693	-19.987139236238125	0.9999999999999999	114.34501517631682	C22H28O6	[M - H2O + H]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	371.18591	649.1007031250001	7464_sirius_7914	7914
-6382	1	1	2	3	0.1806027143494479	-143.3880177602712	0.9999999999999999	113.64134180180595	C16H28O11	[M - H2O + H]+	ZIEQNJFDWXPCBV	InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3	[(2S,3R,4R,5S,6R)-6-[[(2R,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate	CC(C)CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-2.5	6325630;23304500;74029760;101192856	COCONUT:(CNP0145498);HMDB:(39953);Natural Products:(UNPD18606 UNPD27855);PubChem:(6325630 23304500 74029760 101192856);SuperNatural:(SN00371809 SN00322105);PubChem class - bio and metabolites	19955722	379.16048	218.245	998_sirius_1026	1026
-6383	1	1	3	3	0.18054764690957745	-161.39395787104644	0.9999999999999999	53.77799388961505	C19H23NO2	[M + H]+	ZWLYTGBEZLXBKP	InChI=1S/C19H23NO2/c1-2-4-17(5-3-1)16-18-6-8-19(9-7-18)22-15-12-20-10-13-21-14-11-20/h1-9H,10-16H2	4-Benzylphenoxy-N-ethylmorpholine	C1COCCN1CCOC2=CC=C(C=C2)CC3=CC=CC=C3	3.5	127419;7380149	MeSH:(127419);PubChem:(127419 7380149);PubMed	70	298.18078	570.879462890625	5812_sirius_6105	6105
-6384	1	1	1	1	0.18053634979093391	-32.21685453230158	0.9999999999999999	51.37967077226094	C20H25NO4	[M + H]+	MPYHGNAJOKCMAQ	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3	Tritopin	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC	3.29999995	92732;821396;442304;6947028;6947029;25201876;24180174	HMDB:(30211);SuperNatural:(SN00155232 SN00155231);ZINC bio:(ZINC00338223 ZINC00338225);additional;Plantcyc:(CPD-15937 CPD-8924);PubMed;NORMAN:(NS00041023);COCONUT:(CNP0066389 CNP0353044);KNApSAcK:(1875);Natural Products:(UNPD4357 UNPD66924);PubChem:(92732 821396 442304 6947028 6947029 25201876 24180174);CHEBI:(76102 75999 76106 76103 76101 76105 76001);PubChem class - bio and metabolites;KEGG:(C20712 C09555 C17592);Biocyc:(CPD-18895 CPD-15937 CPD-8924 CPD-9097)	20883834	344.18597	261.89897407276067	1455_sirius_1493	1493
-6385	1	1	3	3	0.18044329391702738	-137.25735541048627	0.9994974874371858	38.25600524554047	C16H15NO6	[M + H]+	JCIVJKZDYVHWMA	InChI=1S/C16H15NO6/c1-22-9-3-5-11(16(20)21)13(7-9)17-15(19)12-6-4-10(23-2)8-14(12)18/h3-8,18H,1-2H3,(H,17,19)(H,20,21)	null	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=C(C=C(C=C2)OC)O	3.0	85558620	COCONUT:(CNP0319869);Natural Products:(UNPD80442);PubChem:(85558620);SuperNatural:(SN00347651)	3178498	318.0981	180.2946875	713_sirius_733	733
-6386	1	1	3	3	0.18040984078453087	-73.61579446649272	0.9999999999999999	233.17746727482813	C30H48O2	[M - H4O2 + H]+	CCFQLQIYEHITNK	InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)23-18-26(32)30(8)22-12-13-24-27(4,5)25(31)15-16-28(24,6)21(22)14-17-29(23,30)7/h10,12,14,20,23-26,31-32H,9,11,13,15-18H2,1-8H3	Polycarpol	CC(CCC=C(C)C)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O	7.30000019	641613;181278;367561;3741069;13476829;11697907;90662352	COCONUT:(CNP0139114);KNApSAcK:(42861);Natural Products:(UNPD78057 UNPD101768 UNPD227119);PubChem:(641613 181278 367561 3741069 13476829 11697907 90662352);SuperNatural:(SN00368977 SN00224072);MeSH:(11697907);PubMed	3178582	405.3528	752.9875000000001	9412_sirius_10063	10063
-6387	1	1	1	1	0.18034997021924995	-330.3621387943303	0.9999999999999999	37.10332726356715	C15H22N4O2	[M + H]+	SIAZUVWUDWNFIH	InChI=1S/C15H22N4O2/c20-14(18-13-4-2-1-3-5-13)8-11-17-19-15(21)12-6-9-16-10-7-12/h6-7,9-10,13,17H,1-5,8,11H2,(H,18,20)(H,19,21)	N-cyclohexyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide	C1CCC(CC1)NC(=O)CCNNC(=O)C2=CC=NC=C2	1.5	27389	PubChem:(27389);PubChem class - safety and toxic	67108866	291.18206	224.37171875	1053_sirius_1083	1083
-6388	1	1	1	1	0.18023563432692938	-112.29602936926514	0.9999999999999999	113.32903135514184	C14H14O3	[M + H]+	NWIMPGMAVYLECN	InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3	methyl(6-methoxy-2-naphthyl)acetate	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)OC	2.91285133	90324;71750447	PubChem:(90324 71750447);NORMAN:(NS00027526)	262146	231.10179	738.6957568359375	9201_sirius_9831	9831
-6389	1	1	1	1	0.1802032121493805	-67.41699822792653	0.9999999999999999	18.151905423947497	C19H37NO	[M + H]+	NJNFUPWMCKHLRE	InChI=1S/C19H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-2/h10-11H,3-9,12-18H2,1-2H3,(H,20,21)	(Z)-N-methyloctadec-9-enamide	CCCCCCCCC=CCCCCCCCC(=O)NC	7.0	3018043;6365676;20836181	NORMAN:(NS00063686);PubChem class - safety and toxic;PubChem:(3018043 6365676 20836181);PubMed;KEGG Mine	8657305666	296.29567	992.52525208354	12651_sirius_13641	13641
-6390	1	1	1	1	0.18017862771612184	-112.57213618695447	0.9999999999999999	52.80417434397945	C20H23NO5	[M + H]+	AGIAQPIYGHUVMY	InChI=1S/C20H23NO5/c1-21(23)8-7-12-10-15(25-3)20(26-4)18-16(12)13(21)9-11-5-6-14(24-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	Isocorydine N-oxide	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)[O-]	2.5	71587071;76960010;76960011	COCONUT:(CNP0086197);KNApSAcK:(27386);Natural Products:(UNPD142149);PubChem:(71587071 76960010 76960011);SuperNatural:(SN00349860)	3178514	358.16538	248.87931030273435	1313_sirius_1347	1347
-6391	1	1	1	1	0.18016537935410087	-258.3234342676813	0.9999999999999999	58.1562687557447	C19H28N2O6	[M + H]+	WCWQFBKXPIYQTP	InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-11-15(16(22)23)21(4)18(25)26-13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,20,24)(H,22,23)	null	CC(C)(C)OC(=O)NCCCC(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1	2.87091517	""	COCONUT:(CNP0024144)	2097152	381.2027	429.25015625000003	3603_sirius_3719	3719
-6392	1	1	1	1	0.18014195753181106	-468.3579445685098	0.9999999999999999	105.65344070379324	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26947	892.540978958612	11129_sirius_11916	11916
-6393	1	1	1	1	0.1799744486032528	-105.56243974239486	0.9999999999999999	70.77124389239354	C16H14O4	[M + H]+	BCQXPIIOARROPF	InChI=1S/C16H14O4/c1-19-16(18)13-7-9-14(10-8-13)20-11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3	methyl 4-phenacyloxybenzoate	COC(=O)C1=CC=C(C=C1)OCC(=O)C2=CC=CC=C2	3.20000005	897256	PubChem:(897256);PubMed;CHEBI:(116172)	98	271.09684	643.519375	7350_sirius_7796	7796
-6394	1	1	1	1	0.17987640828082396	-217.33075514521843	0.9999999999999999	79.31841319198175	C17H21NO4	[M + H]+	HDYDVFOKRUEKRB	InChI=1S/C17H21NO4/c1-2-21-16(19)12-14-8-10-18(11-9-14)17(20)22-13-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3	Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate	CCOC(=O)C=C1CCN(CC1)C(=O)OCC2=CC=CC=C2	2.29999995	12954053	PubChem:(12954053);PubChem class - safety and toxic	67108866	304.15501	542.67328125	5338_sirius_5578	5578
-6395	1	1	3	3	0.17972374299650665	-138.76358042969278	0.9999999999999999	53.1015610864411	C14H13NO	[M + H]+	IRMSAKOLFSBQJH	InChI=1S/C14H13NO/c1-11(16)15-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10H,1H3,(H,15,16)	3-Acetamidobiphenyl	CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2	2.97022009	16448	MeSH:(16448);PubChem:(16448);PubMed	70	212.10751	613.781875	6692_sirius_7067	7067
-6396	1	3	1	1	0.17970119954098385	-786.3320848902623	0.9999999999999999	60.06814553985246	C41H48N2O6	[M + H]+	RBWVYPRHAMVZNU	InChI=1S/C41H48N2O6/c1-42-22-28-16-29-9-6-10-39-41(29,33-21-36(47)35(46)20-32(28)33)40-27(23-43-39)12-11-25(15-24-7-4-3-5-8-24)31(18-30(44)19-37(40)48)26-13-14-34(45)38(17-26)49-2/h3-5,7-8,13-14,17,20-21,25,27-29,31,37,39-40,42-43,45-48H,6,9-10,15-16,18-19,22-23H2,1-2H3	null	CNCC1CC2CCCC3C2(C4C(CC(=O)CC(C(C#CC4CN3)CC5=CC=CC=C5)C6=CC(=C(C=C6)O)OC)O)C7=CC(=C(C=C17)O)O	5.76293802	""	COCONUT:(CNP0050712 CNP0419037)	2097152	665.35912	721.5699999999999	8930_sirius_9534	9534
-6397	1	1	2	2	0.17967823799544186	-175.23774457853244	0.9547738693467337	50.86799830965815	C25H34O10	[M + H]+	UEMLXZMTFFSYMR	InChI=1S/C25H34O10/c1-14-22(29)23(30)24(31)25(34-14)33-9-3-4-15-6-8-20(19(28)11-15)35-17(13-26)10-16-5-7-18(27)21(12-16)32-2/h5-8,11-12,14,17,22-31H,3-4,9-10,13H2,1-2H3	null	CC1C(C(C(C(O1)OCCCC2=CC(=C(C=C2)OC(CC3=CC(=C(C=C3)O)OC)CO)O)O)O)O	2.1302762	""	COCONUT:(CNP0233143);Natural Products:(UNPD107678);SuperNatural:(SN00365825)	3178496	495.22321	980.65375	12478_sirius_13426	13426
-6398	1	1	1	1	0.17966759933316467	-83.5587216315046	0.9999999999999999	35.329263168302816	C13H16O3	[M + H]+	LLOQMOYWWWKULV	InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3	1,2-dimethoxy-4-(2-prop-2-enoxyethenyl)benzene	COC1=C(C=C(C=C1)C=COCC=C)OC	2.79856515	443748;5282103	COCONUT:(CNP0295954);KEGG:(C12263);PubChem:(443748 5282103);SuperNatural:(SN00214059);CHEBI:(31036)	3146018	221.11718	703.815	8537_sirius_9106	9106
-6399	1	1	1	1	0.17958643371087596	-280.8003737096356	0.9999999999999999	46.94207116826685	C19H28N2O6	[M + H]+	SDQYLAPATYTUAY	InChI=1S/C19H28N2O6/c1-2-3-7-24-8-9-25-10-11-26-12-13-27-19(23)21-18-6-4-5-17(14-18)15-20-16-22/h4-6,14H,2-3,7-13,15H2,1H3,(H,21,23)	null	CCCCOCCOCCOCCOC(=O)NC1=CC=CC(=C1)CN=C=O	2.99569631	134814663	PubChem:(134814663);PubChem class - safety and toxic	67108866	381.20268	521.5193179380894	4897_sirius_5102	5102
-6400	1	1	1	1	0.17957593474372296	-611.967910487908	0.9969849246231155	86.82182115962053	C19H29N7O5	[M + H]+	UTJYVDFQGXKQQD	InChI=1S/C19H29N7O5/c20-13(19(29)30)3-8-25(7-1-4-23-15-2-5-21-11-24-15)10-14-16(27)17(28)18(31-14)26-9-6-22-12-26/h2,5-6,9,11-14,16-18,27-28H,1,3-4,7-8,10,20H2,(H,29,30)(H,21,23,24)	null	C1=CN=CN=C1NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)N3C=CN=C3)O)O	-4.0	137552761	PubChem:(137552761);PubChem class - bio and metabolites	16777218	436.23078	703.411875	8526_sirius_9093	9093
-6401	1	1	1	1	0.17948032066360362	-257.76975720479254	0.9999999999999999	74.56360870619032	C23H31NO2	[M + H]+	HXBPGVHRNJWRDP	InChI=1S/C23H31NO2/c1-25-22-9-5-3-7-20(22)12-11-19-13-16-24(17-14-19)18-15-21-8-4-6-10-23(21)26-2/h3-10,19H,11-18H2,1-2H3	null	COC1=CC=CC=C1CCC2CCN(CC2)CCC3=CC=CC=C3OC	5.4000001	81689701	MeSH:(81689701);PubChem:(81689701);PubMed	70	354.24328	574.4975	5895_sirius_6194	6194
-6402	1	1	1	2	0.17947977993734027	-244.56729294131503	0.8160804020100503	71.45947436129538	C13H24N2O4	[M + Na]+	KXJIASGDDBUKJR	InChI=1S/C13H24N2O4/c1-7(2)6-10(13(18)19)15-12(17)11(8(3)4)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)	L-Leucine, N-acetyl-L-valyl-	CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C	1.00643921	43353242;54018653;61137192;73899767;73910602;78975621;101109105;101124089;101579921;102159159;117064517	MeSH:(54018653);PubChem:(43353242 54018653 61137192 73899767 73910602 78975621 101109105 101124089 101579921 102159159 117064517);PubMed	70	295.16327	472.286875	4175_sirius_4323	4323
-6403	1	1	3	3	0.17943097688850215	-28.97475822546163	0.9999999999999999	166.62630761796	C21H24O6	[M - H4O2 + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	337.14385	670.8207836914063	7866_sirius_8352	8352
-6404	1	1	1	1	0.17941483951997636	-555.9039877718689	0.9999999999999999	44.45625280326797	C37H52N2O5	[M + H]+	QZXKRTFWXHGRBJ	InChI=1S/C37H52N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38,40-41H,3-12,14,16-17,21,23-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO	0.0	""	COCONUT:(CNP0008190)	2097152	605.39579	948.421875	11988_sirius_12876	12876
-6405	1	1	1	2	0.17941371831266242	-229.4781833491148	0.15728643216080404	33.2535321221968	C18H15N5O2	[M + Na]+	CHHKMVNVTYIPGZ	InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)	2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide	COC1=CC=CC(=C1)N2C(=C(C3=NC4=CC=CC=C4N=C32)C(=O)N)N	2.4000001	938979	PubChem:(938979);PubMed;PubChem class - bio and metabolites	16777282	356.11063	400.46110351562504	3341_sirius_3450	3450
-6406	1	1	1	1	0.17938886998086725	-157.66187742584978	0.9999999999999999	135.88185808279079	C36H40N2O6	[M + H]+	GCQHTQHVLFJWAH	InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2	[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C=CC=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	5.80000019	11444749	COCONUT:(CNP0194211);Natural Products:(UNPD17537);PubChem:(11444749);SuperNatural:(SN00289906)	3178498	597.29667	747.39268227431	9326_sirius_9969	9969
-6407	1	1	2	2	0.1793865344620783	-243.90870033257582	0.9999999999999999	36.79313522006346	C22H37NO5	[M - H4O2 + H]+	KEYDJKSQFDUAGF	InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)	Prostamide-D2	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)NCCO)O	1.70000005	5283120;20764159;35021117;52193705;52193706;52193707;52193708;53394105;71684365;71434303;138503041	COCONUT:(CNP0298573);HMDB:(13629);PubChem:(5283120 20764159 35021117 52193705 52193706 52193707 52193708 53394105 71684365 71434303 138503041);CHEBI:(85174);additional;PubChem class - bio and metabolites;MeSH:(5283120);Training Set;PubMed	19415150	360.25352	833.8830796813966	10340_sirius_11078	11078
-6408	1	1	1	2	0.1793707942348882	-95.60953322624829	0.9879396984924624	12.682185796749003	C16H30O7	[M + Na]+	PVEMXXSASUDFKJ	InChI=1S/C16H30O7/c1-2-3-21-14-16-15-22-11-10-19-7-6-17-4-5-18-8-9-20-12-13-23-16/h2,16H,1,3-15H2	2-(Allyloxymethyl)-18-crown 6-Ether	C=CCOCC1COCCOCCOCCOCCOCCO1	-0.300000012	13070592;93517683;93517684	PubChem:(13070592 93517683 93517684);PubChem class - safety and toxic	67108866	357.18888	329.30875000000003	2477_sirius_2550	2550
-6409	1	1	1	1	0.17934911387580565	-454.74489829483036	0.41909547738693476	41.81664299811277	C23H27NO11	[M - H2O + H]+	BSOLHSZWRMTETL	InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/p+1	Lonijaposide K	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CC(=O)O	-0.300000012	56598338;56599871	COCONUT:(CNP0085285);Natural Products:(UNPD214189);PubChem:(56598338 56599871);PubMed;CHEBI:(69649)	2130018	476.15618	249.64499999999998	1321_sirius_1355	1355
-6410	1	1	3	3	0.17933228625891456	-110.63782358273194	0.9999999999999999	45.60214612901926	C15H14N2O2	[M + H]+	PLOYCGFJCRPJIW	InChI=1S/C15H14N2O2/c1-10-6-8-11(9-7-10)15(19)17-13-5-3-2-4-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)	Oprea1_498119	CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)N	2.39685559	819647	COCONUT:(CNP0364043);PubChem:(819647);SuperNatural:(SN00118264);PubMed;ZINC bio:(ZINC00335458)	3153986	255.11282	444.7144921875	3845_sirius_3970	3970
-6411	1	1	1	1	0.17932084447395596	-216.31965174362048	0.9999999999999999	15.85650309420748	C17H19NO6	[M + K]+	ZVUJEENVXQANNH	InChI=1S/C17H19NO6/c1-21-13-5-4-11(8-14(13)22-2)6-7-18-17(20)15-9-12(19)16(23-3)10-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,20)	N-(3,4-dimethoxyphenethyl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=O)C(=CO2)OC)OC	1.70000005	27378218	COCONUT:(CNP0397169);PubChem:(27378218);SuperNatural:(SN00092491);PubMed;ZINC bio:(ZINC16850758)	3153986	372.08502	545.6115625	5382_sirius_5624	5624
-6412	1	1	1	1	0.1793052055265395	-224.87285802059768	0.9999999999999999	11.96039980904167	C16H21NO3	[M + Na]+	ODJQAYIYMQYECH	InChI=1S/C16H21NO3/c1-12(18)13-7-9-15(10-8-13)20-11-16(19)17-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,17,19)	2-(4-acetylphenoxy)-N-cyclohexylacetamide	CC(=O)C1=CC=C(C=C1)OCC(=O)NC2CCCCC2	2.70000005	2621514	PubChem:(2621514);PubChem class - safety and toxic	67108866	298.14174	579.9698719024659	6018_sirius_6339	6339
-6413	1	1	1	1	0.17929762533224633	-54.29366112118022	0.9999999999999999	65.6564529744121	C16H14O3	[M + H3N + H]+	SNTIPKTZVAKPOX	InChI=1S/C16H14O3/c1-19-16-9-5-2-6-12(16)10-11-15(18)13-7-3-4-8-14(13)17/h2-11,17H,1H3	2''-Hydroxy-2''-methoxychalcone	COC1=CC=CC=C1C=CC(=O)C2=CC=CC=C2O	3.9000001	466234;5709142;124389755	COCONUT:(CNP0022076);PubChem:(466234 5709142 124389755);SuperNatural:(SN00009621);ZINC bio:(ZINC04252599);additional;PubChem class - safety and toxic;Training Set;PubMed	70803522	272.12862	197.69410208144188	841_sirius_866	866
-6414	1	1	1	1	0.17924336894424067	-116.31191098724496	0.9999999999999999	166.5658728870219	C21H20O6	[M + H]+	ZNFNVULJMPXOPE	InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3	null	COC1=C(C=C(C=C1)CC2=C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC	3.4000001	10523042	COCONUT:(CNP0374879);Natural Products:(UNPD36585);PubChem:(10523042)	2129922	369.13363	716.61875	8851_sirius_9445	9445
-6415	1	1	1	1	0.17914082201654882	-109.96630946284024	0.9999999999999999	29.388699719418483	C21H22O6	[M + Na]+	AHYFOLSREXSDSJ	InChI=1S/C21H22O6/c1-12(20(22)14-5-7-16(24-3)18(9-14)25-4)13(2)21(23)15-6-8-17-19(10-15)27-11-26-17/h5-10,12-13H,11H2,1-4H3	null	CC(C(C)C(=O)C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC3=C(C=C2)OCO3	3.89876914	""	COCONUT:(CNP0301115);Natural Products:(UNPD57153 UNPD65586);SuperNatural:(SN00236842 SN00293774)	3178496	393.13152	586.154404296875	6142_sirius_6474	6474
-6416	1	1	1	1	0.17910688805665728	-89.21838273959503	0.9999999999999999	27.58906693509079	C21H22O5	[M + Na]+	VXWKOHGZGNPTQE	InChI=1S/C21H22O5/c1-13(2)4-9-16-18(23)11-10-17(21(16)26-3)20(25)12-19(24)14-5-7-15(22)8-6-14/h4-8,10-11,22-23H,9,12H2,1-3H3	null	CC(=CCC1=C(C=CC(=C1OC)C(=O)CC(=O)C2=CC=C(C=C2)O)O)C	4.30000019	24970518	COCONUT:(CNP0308388);Natural Products:(UNPD65901);PubChem:(24970518);SuperNatural:(SN00382325)	3178498	377.13647	671.38375	7892_sirius_8384	8384
-6417	1	1	1	1	0.1790659174317734	-115.95186401723693	0.9999999999999999	6.023318932285501	C14H15NO2	[M + Na]+	VCOONNWIINSFBA	InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3	Termofleks A	COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC	3.29277277	7571	NORMAN:(NS00023080);PubChem class - food;PubChem class - safety and toxic;PubChem:(7571);PubMed	201588802	252.09968	517.8223655700683	4826_sirius_5028	5028
-6418	1	1	2	2	0.17897034242605067	-81.65794627150505	0.9999999999999999	189.62772770829565	C13H20O2	[M + H]+	GSTVTHMQXVKNQF	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3	3-Oxo-7,8-dihydro-.alpha.-ionone	CC1=CC(=O)CC(C1CCC(=O)C)(C)C	1.39999998	592057	NORMAN:(NS00060559);COCONUT:(CNP0205660);KNApSAcK:(48295);Natural Products:(UNPD104658);PubChem:(592057);SuperNatural:(SN00376682);YMDB Mine	34363179026	209.15407	354.26250000000005	2800_sirius_2883	2883
-6419	1	1	1	1	0.17896051127445137	-27.902486488269794	0.9999999999999999	97.02271843764419	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19524	855.130625	10631_sirius_11390	11390
-6420	1	1	1	1	0.1789351632652062	-101.50025143232506	0.9999999999999999	60.26467772509086	C23H38O4	[M + K]+	DCPCOKIYJYGMDN	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3	Glyceryl arachidonate	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O	5.77455807	114672;5282281;10134280;16019980;22287859;40490622;44449059;91580285;91457820;91465633;124586198;137700025	HMDB:(11578);SuperNatural:(SN00214242);ZINC bio:(ZINC04654970 ZINC04654971);additional;MeSH:(5282281);PubMed;NORMAN:(NS00013687);COCONUT:(CNP0142758);Natural Products:(UNPD211706);PubChem:(114672 5282281 10134280 16019980 22287859 40490622 44449059 91580285 91457820 91465633 124586198 137700025);YMDB Mine;CHEBI:(75612 34071 75571);PubChem class - bio and metabolites;KEGG:(C13857);Training Set	34380505454	417.23966	837.4507519309332	10397_sirius_11139	11139
-6421	1	1	1	1	0.1789209923401089	-353.9661427048375	0.0	28.329642020263968	C30H34N2O8	[M + H]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	551.23934	568.4648741483688	5774_sirius_6065	6065
-6422	1	1	1	1	0.17887315946834573	-197.41572515834636	0.9999999999999999	39.83546915647722	C12H20N2O2	[M + Na]+	LARQASBBVGBMDA	InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h10H,4-6,8-9H2,1-3H3	1-Boc-4-(cyanomethyl)piperidine	CC(C)(C)OC(=O)N1CCC(CC1)CC#N	1.5	11172157;11368127;22248390	PubChem:(11172157 11368127 22248390);PubChem class - safety and toxic	67108866	247.14209	602.87	6431_sirius_6780	6780
-6423	1	1	1	1	0.1788571548975998	-227.8769903312274	0.9999999999999999	17.485974071562037	C17H19NO5	[M + Na]+	VABYUUZNAVQNPG	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	Piplartin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	2.0999999	637858;643764;442653	HMDB:(30341);SuperNatural:(SN00001837 SN00143422);ZINC bio:(ZINC00899053);additional;MeSH:(637858);PubMed;COCONUT:(CNP0375642);KNApSAcK:(2066);Natural Products:(UNPD37412 UNPD98190);PubChem:(637858 643764 442653);CHEBI:(92424 8241);PubChem class - bio and metabolites;KEGG:(C10166);PubChem class - safety and toxic;Training Set	87613822	340.11605	463.9675	4062_sirius_4203	4203
-6424	1	1	1	1	0.1788299561208394	-508.3749695328968	0.9999999999999999	55.54679203546545	C42H48N2O8	[M + H]+	OZBCXYMWBFVMCN	InChI=1S/C42H48N2O8/c1-26(2)5-4-18-52-40-22-28(20-38(49)42(40)50)8-14-36(47)34(35(46)13-6-27-7-15-37(48)39(21-27)51-3)19-29-16-17-43-41(23-29)44-32-11-9-31-25-33(45)12-10-30(31)24-32/h7,9-12,15-17,20-26,34-35,45-46,48-50H,4-6,8,13-14,18-19H2,1-3H3,(H,43,44)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)CCC(=O)C(CC2=CC(=NC=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(CCC5=CC(=C(C=C5)O)OC)O	8.63441563	""	COCONUT:(CNP0084268 CNP0294662);SuperNatural:(SN00175928)	3145728	709.349	844.105	10472_sirius_11215	11215
-6425	1	1	1	1	0.17880221573391306	-253.89180875472726	0.06984924623115579	66.67239134782903	C14H14N2O4	[M + H]+	OHZHMFHUDGVZSK	InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19)	2-[(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoate	CC1=CC(=O)N(C(=O)N1CC2=CC=CC=C2C(=O)O)C	0.800000012	1505523;7305452	COCONUT:(CNP0064285);Training Set;PubChem:(1505523 7305452)	2113538	275.10293	599.112734375	6359_sirius_6704	6704
-6426	1	1	1	1	0.17878198667654388	-31.754072446361825	0.9999999999999999	79.45968727307704	C21H22O6	[M + H]+	LEVKKQBBEVGIKN	InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3	Kusunokinin	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC	3.79999995	384876;495973;10714268;10499450;92154432;92469662;92469663	COCONUT:(CNP0269916);KNApSAcK:(34356);Natural Products:(UNPD145169 UNPD19068 UNPD49317);PubChem:(384876 495973 10714268 10499450 92154432 92469662 92469663);SuperNatural:(SN00036405 SN00037066 SN00036128 SN00037067);ZINC bio:(ZINC01645468 ZINC06006751 ZINC14760235 ZINC14760237);MeSH:(384876 495973 92154432);Training Set;PubMed	3203158	371.14916	607.0967052595131	6506_sirius_6862	6862
-6427	1	1	1	1	0.17874274423106717	-230.6767111779094	0.9954773869346732	64.05035315088237	C24H26O13	[M + H3N + H]+	UJQFXBKHYJKNFT	InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)	rosmarinic acid 3''-O-beta-glucoside	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O	0.600000024	11156690;25245848;25245849	COCONUT:(CNP0234906);Natural Products:(UNPD163101 UNPD169799);PubChem:(11156690 25245848 25245849);SuperNatural:(SN00380205 SN00398154);Biocyc:(CPD-7018)	3180546	540.17233	278.75	1702_sirius_1746	1746
-6428	1	1	3	3	0.1786972024854241	-142.1486203231897	0.9999999999999999	45.28464874130023	C15H14N2O2	[M + H]+	PLOYCGFJCRPJIW	InChI=1S/C15H14N2O2/c1-10-6-8-11(9-7-10)15(19)17-13-5-3-2-4-12(13)14(16)18/h2-9H,1H3,(H2,16,18)(H,17,19)	Oprea1_498119	CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)N	2.39685559	819647	COCONUT:(CNP0364043);PubChem:(819647);SuperNatural:(SN00118264);PubMed;ZINC bio:(ZINC00335458)	3153986	255.11283	360.7478125	2895_sirius_2980	2980
-6429	1	1	1	1	0.1786888864674463	-314.2649509096501	0.9999999999999999	50.462279518121015	C15H19NO3S	[M + H]+	WYVOPVXEPMYEBC	InChI=1S/C15H19NO3S/c1-19-15(18)13(10-11-20-2)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,16,17)	N-Cinnamoyl-L-methionine methyl ester	COC(=O)C(CCSC)NC(=O)C=CC1=CC=CC=C1	2.5999999	3080242;6449724;9529738;14432652	PubChem:(3080242 6449724 9529738 14432652);PubChem class - safety and toxic	67108866	294.11667	537.3975	5224_sirius_5452	5452
-6430	1	1	1	1	0.1786435933851378	-255.20083762152018	0.0	97.42468950556662	C38H50O7	[M + H3N + H]+	ISSDTQKSAPGZMB	InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3	Garcimultiflorone E	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC(C(=C)C)O)C(=C)C)C	9.30000019	46919308;76073622;102042881;118707665;118707666	COCONUT:(CNP0329843);Natural Products:(UNPD76074);PubChem:(46919308 76073622 102042881 118707665 118707666);SuperNatural:(SN00276122);PubMed;KEGG Mine	8593113154	636.39035	1025.36921875	13000_sirius_14021	14021
-6431	1	1	1	1	0.17860674123118017	-256.2648695544163	0.9974874371859296	52.577714047941214	C27H39NO8	[M + H]+	DKAJJLPTJBSTIK	InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)	4-[(E,2R,5S)-2-hydroxy-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione	CC1C(C(C=CCCC=CC(=O)OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)C)OC)O	1.70000005	11540678;10118106;101765558	COCONUT:(CNP0169871);Natural Products:(UNPD101021 UNPD12258);PubChem:(11540678 10118106 101765558);SuperNatural:(SN00341412 SN00306071);KEGG Mine	8593113090	506.27589	654.8064782714844	7549_sirius_8003	8003
-6432	1	1	1	1	0.17858247623210502	-556.3692596226178	0.9974874371859296	26.68578839198421	C40H44N2O7	[M + Na]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	687.3048	675.1600000000001	8000_sirius_8505	8505
-6433	1	1	1	1	0.17855218714235963	-450.5437070089858	0.9999999999999999	99.74998815363661	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26966	918.860234375	11507_sirius_12342	12342
-6434	1	1	2	2	0.17849449411126697	-190.17879505478484	0.9999999999999999	82.65636083270127	C25H36O11	[M - H2O + H]+	WFBOEYGGPYVKBR	InChI=1S/C25H36O11/c1-31-18-8-15(6-5-7-26)9-19(32-2)25(18)36-22(14-29)23(30)16-10-20(33-3)24(21(11-16)34-4)35-17(12-27)13-28/h8-11,17,22-23,26-30H,5-7,12-14H2,1-4H3	null	COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC(CO)CO)OC)O)OC)CCCO	0.600000024	46887052;46887084	COCONUT:(CNP0186584);PubChem:(46887052 46887084);PubMed	2097218	495.22258	891.56	11118_sirius_11904	11904
-6435	1	1	1	1	0.17845853753106952	-349.57357305422784	0.9999999999999999	66.40816687534448	C26H37NO8	[M + H]+	QHLYWGFFZVVDPY	InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31)	null	CC1C(CC(C(O1)OC(C)CCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.5999999	86289889	COCONUT:(CNP0083082);PubChem:(86289889);CHEBI:(79354)	2097186	492.2599	569.93482421875	5803_sirius_6096	6096
-6436	1	1	1	1	0.17844443311212202	-372.3318075101534	0.0	33.074290713279304	C21H17NO6S	[M + H]+	ANIJAGIIVRSADG	InChI=1S/C21H17NO6S/c1-26-13-6-7-14-12(8-20(24)28-16(14)9-13)11-27-19(23)10-18-21(25)22-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,22,25)	(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate	COC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3	2.29999995	2480887;2480891;4438634	PubChem:(2480887 2480891 4438634);PubMed;CHEBI:(105443)	98	412.0846	670.0342578125001	7841_sirius_8323	8323
-6437	1	1	1	1	0.1784417959162151	-193.6968698690018	0.9984924623115576	89.4521548833994	C35H46O17	[M + H3N + H]+	FNUMFJHHCJMAHD	InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3	ligupurpuroside B	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O	-0.899999976	10101498;101137753;125038327;125038328;125038329;125038330;131708125;131848455;131954660;131954661	COCONUT:(CNP0245977);KNApSAcK:(44878);Natural Products:(UNPD130514 UNPD68834 UNPD85677);PubChem:(10101498 101137753 125038327 125038328 125038329 125038330 131708125 131848455 131954660 131954661);SuperNatural:(SN00338945 SN00254292 SN00231622);MeSH:(10101498 131848455 131954660);PubMed	3178582	756.30839	431.75664062500005	3633_sirius_3750	3750
-6438	1	1	1	1	0.178399134149503	-240.64099552369905	0.9949748743718593	126.67162247637886	C21H33NO5	[M + K]+	VLJMGYSIDPDNLB	InChI=1S/C21H33NO5/c1-3-4-5-6-7-8-9-10-11-12-13-20(21(23)26-2)27-19-16-14-18(15-17-19)22(24)25/h14-17,20H,3-13H2,1-2H3	Methyl 2-(4-nitrophenoxy)myristate	CCCCCCCCCCCCC(C(=O)OC)OC1=CC=C(C=C1)[N+](=O)[O-]	7.80000019	116745	PubChem:(116745);NORMAN:(NS00059969)	262146	418.19957	537.918515625	5247_sirius_5480	5480
-6439	1	1	1	1	0.17839611565742106	-210.42181816111216	0.9999999999999999	8.28400584305357	C19H25NO3	[M + Na]+	MKJULGUFZRFLFY	InChI=1S/C19H25NO3/c21-14-12-20(13-15-22)11-10-17-6-8-18(9-7-17)16-23-19-4-2-1-3-5-19/h1-9,21-22H,10-16H2	null	C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCN(CCO)CCO	2.81753492	10881595	COCONUT:(CNP0064218);PubChem:(10881595);SuperNatural:(SN00143136);ZINC bio:(ZINC68606132)	3153922	338.17301	709.58375	8658_sirius_9233	9233
-6440	1	1	1	1	0.17839570095705218	-278.90627220403894	0.9999999999999999	17.876781983819637	C24H37NO3	[M + K]+	DMQDYOURJHSXEI	InChI=1S/C24H37NO3/c1-4-6-8-12-18-25(19-13-9-7-5-2)20-14-15-21-28-24(26)22-16-10-11-17-23(22)27-3/h10-11,16-17H,4-9,12-13,18-21H2,1-3H3	4-(Dihexylamino)-2-butynyl 2-methoxybenzoate	CCCCCCN(CCCCCC)CC#CCOC(=O)C1=CC=CC=C1OC	6.5	3076210	PubChem:(3076210);PubChem class - safety and toxic	67108866	426.241	909.87	11369_sirius_12185	12185
-6441	1	2	1	2	0.17839030034908118	-187.62568489079302	0.11557788944723618	20.030461310988727	C16H19NO3	[M + Na]+	MVEBUQZAMDFAAK	InChI=1S/C16H19NO3/c1-19-13-5-6-14-12(9-16(18)20-15(14)10-13)11-17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	7-methoxy-4-(piperidylmethyl)chromen-2-one	COC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCCCC3	2.86762762	1774444;1774445	COCONUT:(CNP0068909 CNP0317280);PubChem:(1774444 1774445);SuperNatural:(SN00058208);PubMed;ZINC bio:(ZINC02119581)	3153986	296.12623	592.3922509765625	6282_sirius_6624	6624
-6442	1	1	2	2	0.17826183347970898	-221.5331470449861	0.9999999999999999	60.93724912046699	C14H13NO6	[M + H3N + H]+	VMXRDQAWBUKVDX	InChI=1S/C14H13NO6/c1-20-13(16)7-4-10-3-6-12(15(18)19)11(9-10)5-8-14(17)21-2/h3-9H,1-2H3	methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)-4-nitrophenyl]prop-2-enoate	COC(=O)C=CC1=CC(=C(C=C1)[N+](=O)[O-])C=CC(=O)OC	2.29999995	2749392;5704860	COCONUT:(CNP0026904);PubChem:(2749392 5704860);SuperNatural:(SN00123572);ZINC bio:(ZINC03844938)	3153922	309.10863	222.974375	1047_sirius_1077	1077
-6443	1	1	1	1	0.1782581324037995	-137.60500437649898	0.9999999999999999	41.602428425181415	C19H28O10	[M + Na]+	SMUMBCREXHTKFN	InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3	hydrangeifolin I	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)O)O	-1.23825097	10549806	COCONUT:(CNP0268352);Natural Products:(UNPD155846 UNPD14092 UNPD178550);PubChem:(10549806);SuperNatural:(SN00242310 SN00029225 SN00143558 SN00326460);ZINC bio:(ZINC31161541);additional;Training Set;PubMed	3727426	439.15818	380.181875	3087_sirius_3177	3177
-6444	1	1	1	1	0.17812682336273603	-446.48502705420077	0.9999999999999999	86.29611228518846	C26H35NO3	[M + H]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	410.26966	875.51484375	10933_sirius_11708	11708
-6445	1	1	1	1	0.1780219975774082	-184.8589359563239	0.9994974874371859	23.48564479687604	C16H23NO4	[M + Na]+	MAISIMVJISDSJJ	InChI=1S/C16H23NO4/c1-4-9-21-13-7-5-12(6-8-13)15(18)17-14(16(19)20)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)	Oprea1_500345	CCCOC1=CC=C(C=C1)C(=O)NC(CC(C)C)C(=O)O	3.4000001	3832564;7033562;7033563;7033564;7033565	COCONUT:(CNP0322744 CNP0361651);PubChem:(3832564 7033562 7033563 7033564 7033565);SuperNatural:(SN00064140 SN00064141);ZINC bio:(ZINC03068352 ZINC03068353)	3153922	316.15261	490.46367187499993	4405_sirius_4570	4570
-6446	1	1	1	1	0.17801656708485508	-204.68145156820106	0.9999999999999999	51.737661616665996	C23H30O6	[M + H3N + H]+	DJKKKMDXVJHGSD	InChI=1S/C23H30O6/c1-6-8-9-10-13-16-22(28-19(4)25)23(29-20(5)26)17-14-11-12-15-21(7-2)27-18(3)24/h6-7,21-23H,1-2,8-10,13,16-17H2,3-5H3	null	CC(=O)OC(CCCCCC=C)C(CC#CC#CC(C=C)OC(=O)C)OC(=O)C	4.46428633	""	COCONUT:(CNP0260621);Natural Products:(UNPD166781)	2129920	420.23875	821.6340380859374	10207_sirius_10937	10937
-6447	1	1	2	2	0.17801462999259493	-54.97517875366755	0.9999999999999999	137.58959481521123	C20H22O6	[M - H2O + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	341.1386	544.6604687500001	5359_sirius_5600	5600
-6448	1	1	1	1	0.17796958792019563	-205.56072713783186	0.9999999999999999	44.02904213240756	C11H11N3O2	[M + H]+	ULPBJGVRVXWECP	InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3	3,5-dimethyl-1-(4-nitrophenyl)pyrazole	CC1=CC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C	2.5	252929;101929190;101929191;101929192	COCONUT:(CNP0246200);PubChem:(252929 101929190 101929191 101929192);SuperNatural:(SN00116835);PubMed;ZINC bio:(ZINC00038679)	3153986	218.09281	75.65102081298829	478_sirius_488	488
-6449	1	1	1	1	0.17794373838453859	-358.42212128830556	0.9984924623115576	76.0145210214262	C29H41NO6	[M + H]+	ZEZFKUBILQRZCK	InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3	Beloranib	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C	4.4000001	6918502;9805967;24849043;57378472;72550895;74332265;89173314;91371341;101208690;117649111;121403737;123192884;124029371;123422809;123794685;124101021;126539443;126603797;134693063;132179739;138113737	COCONUT:(CNP0019119);MeSH:(6918502 74332265);PubChem:(6918502 9805967 24849043 57378472 72550895 74332265 89173314 91371341 101208690 117649111 121403737 123192884 124029371 123422809 123794685 124101021 126539443 126603797 134693063 132179739 138113737);PubMed;PubChem class - drug	35651654	500.3012	738.4225	9193_sirius_9822	9822
-6450	1	9	2	2	0.17790512007488546	-46.86697481951066	0.9999999999999999	126.64146165003272	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41556	908.0051017571612	11363_sirius_12177	12177
-6451	1	1	1	1	0.17790067043699304	-427.3287413358024	0.9999999999999999	47.987608497278146	C31H36N2O9	[M + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	581.24998	567.9765625	5764_sirius_6053	6053
-6452	1	1	1	1	0.17787806128781744	-308.456093704246	0.9999999999999999	113.32657292071204	C25H35NO7	[M + H]+	JITVBCJLUPSDDU	InChI=1S/C25H35NO7/c1-26-25(12-13-27)33-22-11-7-18(15-24(22)32-3)5-9-20(29)16-19(28)8-4-17-6-10-21(30)23(14-17)31-2/h6-7,10-11,14-15,20,25-27,29-30H,4-5,8-9,12-13,16H2,1-3H3/p+1	null	C[NH2+]C(CCO)OC1=C(C=C(C=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)OC	0.0	""	COCONUT:(CNP0052749 CNP0094240);SuperNatural:(SN00176177)	3145728	462.24951	622.0904077148436	6851_sirius_7243	7243
-6453	1	3	1	2	0.17787653164686099	-765.5169801034891	0.021608040201005027	25.43635315744467	C30H36N2O11	[M + H]+	LDYSRGYRGVPFMK	InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=C5C=CN=C5C=C4)(C(C(CO)O)O)O)O)CCO	0.695797265	""	COCONUT:(CNP0280447);SuperNatural:(SN00173873)	3145728	601.24047	410.404375	3434_sirius_3547	3547
-6454	1	3	1	3	0.1778606321568216	-161.97717865911898	0.1170854271356784	46.50949184771622	C18H13NO4	[M + H]+	BAGGDUOPTSQTHD	InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)	norcepharadione	COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=CC4=CC=CC=C42)OC	3.20000005	189168	COCONUT:(CNP0133057 CNP0382879);KNApSAcK:(27434);Natural Products:(UNPD368);PubChem:(189168);MeSH:(189168);PubMed	2130006	308.09263	517.4225466918945	4814_sirius_5015	5015
-6455	1	1	1	1	0.1778360699419407	-106.71296715832953	0.9999999999999999	49.95653598299987	C16H14O6	[M + H]+	VAXBLYWAVAIJJJ	InChI=1S/C16H14O6/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)	1,2-Bis(4-carboxyphenoxy)ethane	C1=CC(=CC=C1C(=O)O)OCCOC2=CC=C(C=C2)C(=O)O	2.5999999	77358;20238079	NORMAN:(NS00030212);PubChem class - safety and toxic;PubChem:(77358 20238079);PubMed	67371074	303.08681	558.7151562500001	5624_sirius_5900	5900
-6456	1	1	1	1	0.17783477718418983	-49.599151754624145	0.9999999999999999	27.709570532940226	C16H28O7	[M + Na]+	PBPYEEMQIFDGSQ	InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3	Rosiridin	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C	0.0978630483	13389327;10314695;25068281;38363493;73181367;125039708;125039709;122173268;124933265;124933266;129881690;138107079	COCONUT:(CNP0307732);KNApSAcK:(29285);Natural Products:(UNPD189454 UNPD224226 UNPD115525 UNPD106910);PubChem:(13389327 10314695 25068281 38363493 73181367 125039708 125039709 122173268 124933265 124933266 129881690 138107079);SuperNatural:(SN00030348 SN00030349 SN00316851);ZINC bio:(ZINC31169743 ZINC31169747);additional;Training Set	3727378	355.17312	256.8059375	1400_sirius_1434	1434
-6457	1	2	1	1	0.17780938086551681	-27.65415302015274	0.9999999999999999	62.84970381734386	C20H30O13	[M + H3N + H]+	GSBZTKMXIZXGEF	InChI=1S/C20H30O13/c21-4-3-8-1-2-10(9(23)5-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-2,5,11-29H,3-4,6-7H2	null	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-2.57606006	""	COCONUT:(CNP0252251)	2097152	496.20347	151.9673602840898	604_sirius_618	618
-6458	1	1	1	1	0.17775474796910334	-128.4709154276671	0.9999999999999999	53.6983498841831	C19H30O10	[M + H3N + H]+	SBEAYYBOUQWTHI	InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2	null	C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4	-1.22170246	""	COCONUT:(CNP0101278)	2097152	436.21865	339.115	2603_sirius_2682	2682
-6459	1	1	1	1	0.17775157771492414	-193.44543051061962	0.9999999999999999	64.64627527171186	C15H17NO4	[M + H]+	IFZAWUQJQYBPBI	InChI=1S/C15H17NO4/c1-18-12-2-3-13-11(8-15(17)20-14(13)9-12)10-16-4-6-19-7-5-16/h2-3,8-9H,4-7,10H2,1H3	7-methoxy-4-(morpholin-4-ylmethyl)chromen-2-one	COC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCOCC3	1.41932535	944395;4746793	COCONUT:(CNP0347241);PubChem:(944395 4746793);SuperNatural:(SN00153348);PubMed;ZINC bio:(ZINC20274014)	3153986	276.12342	574.26	5886_sirius_6185	6185
-6460	1	2	1	1	0.17773387665461418	-430.65178344639924	0.9999999999999999	25.26164357898416	C29H34N2O8	[M + H]+	SZNJLZSXOGIOOZ	InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33)	null	COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC	2.9000001	51052152	COCONUT:(CNP0371136 CNP0397872);PubChem:(51052152);SuperNatural:(SN00106144);ZINC bio:(ZINC70666072)	3153922	539.23928	487.598984375	4362_sirius_4524	4524
-6461	1	1	1	1	0.17771021051134586	-302.26640913336036	0.9944723618090452	100.76439531421012	C40H56O10	[M + H3N + H]+	NSZTYARPRNHEHV	InChI=1S/C40H56O10/c1-9-25(5)34-27(7)17-33(41)39(50-34)20-31-19-30(49-39)15-14-24(4)16-23(3)12-11-13-29-22-46-36-35(45-8)28(21-47-37(42)26(6)10-2)18-32(38(43)48-31)40(29,36)44/h9-14,18,23,27,30-36,41,44H,15-17,19-22H2,1-8H3	Milbemycin B, 28-deoxy-6,28-epoxy-22-hydroxy-26-((2-methyl-1-oxo-2-butenyl)oxy)-25-(1-methyl-1-propenyl)-	CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5OC)COC(=O)C(=CC)C)C(=O)O3)O)C)C)O)C	4.30000019	6441186;10439686;78410131	COCONUT:(CNP0341077);MeSH:(6441186);PubChem:(6441186 10439686 78410131);PubMed;CHEBI:(141369)	2097254	714.42152	887.792265625	11060_sirius_11844	11844
-6462	1	1	1	1	0.17766279538451554	-101.744082176661	0.9999999999999999	64.37315290192471	C14H10O3	[M + H]+	INCPELDRPZIEKK	InChI=1S/C14H10O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H	Tolan-3	C1=CC(=CC=C1C#CC2=CC(=CC(=C2)O)O)O	2.9000001	512757	MeSH:(512757);PubChem:(512757);PubMed	70	227.07062	620.6882556152344	6826_sirius_7216	7216
-6463	1	2	1	6	0.17766198203753292	-472.4294131345843	0.5070351758793971	44.61812488241686	C15H14O10S2	[M + H]+	GHDRDAIEERIKES	InChI=1S/C15H14O10S2/c16-10-2-1-7(3-14(10)25-27(21,22)23)15-12(18)6-9-11(17)4-8(26(19)20)5-13(9)24-15/h1-5,12,15-18H,6H2,(H,19,20)(H,21,22,23)	null	C1C(C(OC2=CC(=CC(=C21)O)S(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O	0.243022442	131834284	HMDB:(127903);PubChem:(131834284);PubChem class - bio and metabolites	16777226	419.0094	213.31843750000002	949_sirius_975	975
-6464	1	1	3	3	0.17754148550372384	-140.48724640019958	0.9999999999999999	162.4586447541345	C19H24O4	[M - H2O + H]+	LZKJEHZOSHVRBN	InChI=1S/C19H24O4/c20-16(12-18(22)14-7-3-1-4-8-14)11-17(21)13-19(23)15-9-5-2-6-10-15/h1-10,16-23H,11-13H2	null	C1=CC=C(C=C1)C(CC(CC(CC(C2=CC=CC=C2)O)O)O)O	1.79999995	25072202	COCONUT:(CNP0147688);Natural Products:(UNPD105446);PubChem:(25072202);SuperNatural:(SN00364801)	3178498	299.1646	751.7025	9397_sirius_10048	10048
-6465	1	1	1	1	0.17750645653597869	-91.18367108676877	0.9999999999999999	52.22619830620677	C20H28O12	[M + H3N + H]+	MXUTYSBIWPRPEG	InChI=1S/C20H28O12/c1-8-13(23)15(25)17(27)19(31-8)30-7-12-14(24)16(26)18(28)20(32-12)29-6-11(22)9-2-4-10(21)5-3-9/h2-5,8,12-21,23-28H,6-7H2,1H3	null	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=O)C3=CC=C(C=C3)O)O)O)O)O)O)O	-2.5999999	102394751	COCONUT:(CNP0169454);PubChem:(102394751);SuperNatural:(SN00162276)	3145730	478.19262	267.98	1561_sirius_1601	1601
-6466	1	3	1	3	0.17741527046059904	-169.13888202596482	0.021105527638190957	37.01454715780176	C15H22N6O8	[M + Na]+	QGOUMMOXJUFIGP	InChI=1S/C15H22N6O8/c16-8(1-7-3-17-6-19-7)13(27)20-9(2-11(23)24)15(29)21-10(5-22)14(28)18-4-12(25)26/h3,6,8-10,22H,1-2,4-5,16H2,(H,17,19)(H,18,28)(H,20,27)(H,21,29)(H,23,24)(H,25,26)	Poly(histidyl-aspartyl-seryl-glycine)	C1=C(NC=N1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O)N	-6.30000019	196292;18494136	MeSH:(196292);PubChem:(196292 18494136);PubMed	70	437.13886	297.47375	2006_sirius_2059	2059
-6467	1	1	1	1	0.17737290227645477	-8.386008195287255	0.9999999999999999	112.45937665746206	C26H28O14	[M + H]+	OVMFOVNOXASTPA	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 1	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-2.20000005	3084995;5322047;13644659;13644660;13644661;13644663;44184147;44257662;44257665;44257667;44257699;44257701;44257716;54171690;93473196;93473197;93473198;93473199;124870458;124870459;124462726;133568281;137333859;138107379	HMDB:(30803);SuperNatural:(SN00319355 SN00038817 SN00162205 SN00177897 SN00272432 SN00318394 SN00038814 SN00156839 SN00315475 SN00289373 SN00305108 SN00038816 SN00038815 SN00378278 SN00163587);ZINC bio:(ZINC38143757 ZINC38143758 ZINC38143759 ZINC38143760);additional;MeSH:(3084995 13644660 44257699);PubMed;COCONUT:(CNP0354243 CNP0416432);KNApSAcK:(6176);Natural Products:(UNPD99067 UNPD153562 UNPD77536 UNPD6269 UNPD44714 UNPD88518 UNPD47236);PubChem:(3084995 5322047 13644659 13644660 13644661 13644663 44184147 44257662 44257665 44257667 44257699 44257701 44257716 54171690 93473196 93473197 93473198 93473199 124870458 124870459 124462726 133568281 137333859 138107379);CHEBI:(142913 75589);PubChem class - bio and metabolites;Training Set	20504702	565.15543	281.2953125	1746_sirius_1791	1791
-6468	1	1	1	1	0.17736191060856069	-366.00788475167394	0.9999999999999999	62.24474715530374	C29H34N2O8	[M + H]+	SZNJLZSXOGIOOZ	InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33)	null	COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC	2.9000001	51052152	COCONUT:(CNP0371136 CNP0397872);PubChem:(51052152);SuperNatural:(SN00106144);ZINC bio:(ZINC70666072)	3153922	539.23983	472.08	4169_sirius_4316	4316
-6469	1	1	1	1	0.17734489491843614	-91.15056271099016	0.9999999999999999	22.776309801856797	C16H28O8	[M + Na]+	QYNWESBWDKZIQP	InChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)	null	C(CCCC=CC(=O)O)CCCOC1C(C(C(C(O1)CO)O)O)O	0.600000024	101431890	COCONUT:(CNP0291300);Natural Products:(UNPD160660);PubChem:(101431890);SuperNatural:(SN00321071)	3178498	371.16819	239.53	1227_sirius_1259	1259
-6470	1	1	1	1	0.17734209758565866	-58.434579811905806	0.9999999999999999	69.5163717611741	C22H26O7	[M + H]+	HOCAAINDJYNCFZ	InChI=1S/C22H26O7/c1-24-16-6-5-12(7-17(16)25-2)21-14-10-29-22(15(14)11-28-21)13-8-18(26-3)20(23)19(9-13)27-4/h5-9,14-15,21-23H,10-11H2,1-4H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC)OC	2.75541711	""	COCONUT:(CNP0270766);Natural Products:(UNPD143429);SuperNatural:(SN00283706)	3178496	403.1759	473.269765625	4188_sirius_4337	4337
-6471	1	1	1	1	0.17730956442150353	-116.77734410872719	0.9999999999999999	183.79090434536192	C24H28O8	[M + H]+	SDLRHFQILAEGGK	InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)23(28-5)24(29-6)18(14)19-15(21(12(11)2)32-13(3)25)9-17-22(20(19)26)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)O)OC)OC)OC	4.30000019	10003571	COCONUT:(CNP0116138);Natural Products:(UNPD23116);PubChem:(10003571);SuperNatural:(SN00354586);MeSH:(10003571);PubMed	3178566	445.18604	667.748515625	7768_sirius_8241	8241
-6472	1	1	1	1	0.17729092577507977	-99.71257167549314	0.9999999999999999	148.84713277869866	C17H20O4	[M + H]+	GKMFOEIZCLMZDE	InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3	Zaluzanin-D	CC(=O)OC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3	1.89999998	637305;12445011;12445012;10469370;22297693;22297694;51694365;51694366;51694367;51694368;100854574;124871071;124871072;124871073	COCONUT:(CNP0133456);KNApSAcK:(32545);Natural Products:(UNPD42089 UNPD43118);PubChem:(637305 12445011 12445012 10469370 22297693 22297694 51694365 51694366 51694367 51694368 100854574 124871071 124871072 124871073);SuperNatural:(SN00281884 SN00263687 SN00034243 SN00034242 SN00034245 SN00034244);CHEBI:(66500);ZINC bio:(ZINC35465456 ZINC35465459 ZINC35465461 ZINC35465463);additional;Training Set;PubMed	3727474	289.14415	622.4375	6858_sirius_7250	7250
-6473	1	1	1	1	0.1772332057371576	-239.30624286934335	0.9999999999999999	77.02818801130003	C14H17NO5	[M + H]+	NMSZTQWZINJIMY	InChI=1S/C14H17NO5/c1-3-19-13(17)11(14(18)20-4-2)15-12(16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,15,16)	Diethyl benzamidomalonate	CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=CC=C1	2.0	66790	PubChem:(66790);NORMAN:(NS00041198)	262146	280.11854	387.97568065643304	3189_sirius_3282	3282
-6474	1	1	1	1	0.17720745054274745	-82.24408400834285	0.9999999999999999	135.74933714576017	C15H18O5	[M - H2O + H]+	WFYBOEGIJBIGPA	InChI=1S/C15H18O5/c1-7-4-5-10(16)8(2)6-11-12(14(18)13(7)17)9(3)15(19)20-11/h6,10-12,14,16,18H,1,3-5H2,2H3	null	CC1=CC2C(C(C(=O)C(=C)CCC1O)O)C(=C)C(=O)O2	0.5	10869605	COCONUT:(CNP0296921);KNApSAcK:(44742);Natural Products:(UNPD52551);PubChem:(10869605);SuperNatural:(SN00233732)	3178514	261.11255	280.61648437499997	1728_sirius_1772	1772
-6475	1	1	2	2	0.17719028142453103	-166.2861704252408	0.9999999999999999	134.28413810629002	C25H40O8	[M - H2O + H]+	PQQKAKFNGYAFMM	InChI=1S/C25H40O8/c1-6-7-11-15-23(32-20(3)27)24(33-21(4)28)18-17-22(31-19(2)26)14-12-9-8-10-13-16-25(29)30-5/h7,11,17-18,22-24H,6,8-10,12-16H2,1-5H3	null	CCC=CCC(C(C=CC(CCCCCCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	4.87870789	""	COCONUT:(CNP0309471);Natural Products:(UNPD67177);SuperNatural:(SN00292242)	3178496	451.27009	603.60375	6466_sirius_6822	6822
-6476	1	1	1	1	0.1771535010718374	-222.0788659031357	0.9989949748743718	41.03279941683434	C21H25NO10	[M + H]+	ZZGPJESHTGYKSG	InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3	Nigrumin-5-ferulate	COC1=C(C=CC(=C1)C=CC(=O)OCC(=CCOC2C(C(C(C(O2)CO)O)O)O)C#N)O	-0.600000024	636513;11972424;21550880;22297198;73157792;90920850;131752443	COCONUT:(CNP0117962);HMDB:(38735);KNApSAcK:(37550);Natural Products:(UNPD93720);PubChem:(636513 11972424 21550880 22297198 73157792 90920850 131752443);PubChem class - bio and metabolites;PubMed	18907226	452.15593	218.66668423415007	1002_sirius_1030	1030
-6477	1	1	1	1	0.17712261478101912	-382.47716661808994	0.9994974874371858	27.22826051539598	C31H34N2O6	[M + Na]+	MEFDZUTUOWGCEJ	InChI=1S/C31H34N2O6/c1-5-38-26-18-22(11-14-25(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)24-13-12-23(17-20(24)2)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3	1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCOC1=C(C=CC(=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)O	4.80000019	3378808;5808887;4446127;6112493;28630353;28630357;98386588;98386589	PubChem:(3378808 5808887 4446127 6112493 28630353 28630357 98386588 98386589);PubChem class - safety and toxic	67108866	553.23156	547.84328125	5433_sirius_5684	5684
-6478	1	3	1	3	0.17690192506463753	-193.876315880902	0.10301507537688442	17.37220574424016	C7H15N3O3	[M + K]+	JVJIDUNQGFPNLO	InChI=1S/C7H15N3O3/c1-13-6(11)5(8)3-2-4-10-7(9)12/h5H,2-4,8H2,1H3,(H3,9,10,12)	methyl 2-amino-5-(carbamoylamino)pentanoate	COC(=O)C(CCCNC(=O)N)N	-1.29999995	15927721;15927722;75488013	NORMAN:(NS00039819);EcoCyc Mine;PubChem:(15927721 15927722 75488013);YMDB Mine;KEGG Mine	60129804290	228.07396	639.78	7276_sirius_7714	7714
-6479	1	1	1	1	0.1768969332988882	-183.51947030272137	0.9999999999999999	54.668461201176626	C23H47NO4	[M + H]+	QLJXICDVPAAPSO	InChI=1S/C23H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(20-25)28-22(18-23(26)27)19-24(2,3)4/h21-22,25H,5-20H2,1-4H3/p+1	null	CCCCCCCCCCCCCCC(CO)OC(CC(=O)O)C[N+](C)(C)C	6.30000019	101003583	MeSH:(101003583);PubChem:(101003583);PubMed	70	402.35892	775.7459765625001	9683_sirius_10356	10356
-6480	1	1	1	1	0.17683911417487289	-259.0043911323368	0.9999999999999999	105.75246451722604	C18H28N2O2	[M + H]+	GAQZLOQZHCLOQJ	InChI=1S/C18H28N2O2/c1-2-3-8-15-22-17-10-5-4-9-16(17)18(21)19-11-14-20-12-6-7-13-20/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H,19,21)	2-pentoxy-N-(2-pyrrolidin-1-ylethyl)benzamide	CCCCCOC1=CC=CC=C1C(=O)NCCN2CCCC2	3.45914841	202379	PubChem:(202379);PubChem class - safety and toxic	67108866	305.22269	665.74875	7717_sirius_8185	8185
-6481	1	1	1	1	0.17682150716551384	-89.93500792003026	0.9999999999999999	35.556028319490956	C13H14O4	[M + H]+	JRKSVIUQRJEQDF	InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)	5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid	COC1=C(C=C(C=C1)C=CC=CC(=O)O)OC	2.29102468	344509;5385200;6992944;92529813;92529814;92529815	COCONUT:(CNP0300966);Training Set;PubChem:(344509 5385200 6992944 92529813 92529814 92529815)	2113538	235.09672	551.0	5475_sirius_5731	5731
-6482	1	1	1	1	0.1768129536822354	-132.1715912958035	0.9999999999999999	155.89840045539225	C13H14O3	[M + H]+	QKZBZZKLSFFYAH	InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3	null	CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC	3.70000005	23955903	COCONUT:(CNP0318031);KNApSAcK:(29553);Natural Products:(UNPD78099);PubChem:(23955903);SuperNatural:(SN00370640);PubMed	3178578	219.10197	573.0725	5847_sirius_6141	6141
-6483	1	1	1	1	0.17679929090388033	-292.4146477228494	0.9999999999999999	100.65195415471712	C40H56O8	[M + H3N + H]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	682.43196	1020.4221875000001	12938_sirius_13954	13954
-6484	1	1	1	1	0.17668749405610004	-186.12937567034726	0.9999999999999999	147.36578532319982	C25H32O8	[M + H]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	461.2172	1020.815	12945_sirius_13961	13961
-6485	1	1	1	1	0.17665562178507166	-475.2548934616307	0.9999999999999999	45.0493148522022	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41146	961.1675	12214_sirius_13129	13129
-6486	1	1	1	1	0.1765909781510492	-152.6664643845661	0.9999999999999999	60.683117257286256	C24H28O8	[M + Na]+	VWDHPSSXYGZTMS	InChI=1S/C24H28O8/c1-13(25)31-24-21-16(22(32-24)14-6-8-17(26-2)19(10-14)28-4)12-30-23(21)15-7-9-18(27-3)20(11-15)29-5/h6-11,16,21-24H,12H2,1-5H3	[(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] acetate	CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC	3.0	21579237	PubChem:(21579237);COCONUT:(CNP0358184)	2097154	467.16795	667.7936132812499	7757_sirius_8229	8229
-6487	1	1	1	1	0.17650951372206541	-116.22909543272631	0.9999999999999999	33.55938664955326	C24H32O6	[M + Na]+	POJZGFBYCGEYIF	InChI=1S/C24H32O6/c1-25-16-19(9-7-8-17-10-12-20(26-2)22(14-17)28-4)24(30-6)18-11-13-21(27-3)23(15-18)29-5/h7-8,10-15,19,24H,9,16H2,1-6H3	null	COCC(CC=CC1=CC(=C(C=C1)OC)OC)C(C2=CC(=C(C=C2)OC)OC)OC	4.19999981	102287544	COCONUT:(CNP0253543);Natural Products:(UNPD172098);PubChem:(102287544)	2129922	439.20971	759.25	9486_sirius_10147	10147
-6488	1	1	1	1	0.1765007285060382	-202.39930253483524	0.9999999999999999	9.509170320757086	C14H17NO4	[M + K]+	IHKQSQACRMLKLX	InChI=1S/C14H17NO4/c1-2-18-14(17)19-11-10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,15,16)	N-(2-Hydroxyethyl)cinnamamide ethoxycarboxylate	CCOC(=O)OCCNC(=O)C=CC1=CC=CC=C1	2.29999995	39419;6434377	PubChem:(39419 6434377);PubChem class - safety and toxic	67108866	302.0796	366.565	2958_sirius_3045	3045
-6489	1	2	1	1	0.17643889630625925	-649.6428619947899	0.9999999999999999	199.92111613841945	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41814	976.4334993469574	12424_sirius_13358	13358
-6490	1	3	1	2	0.17641959960120313	-224.51898880457398	0.7512562814070352	64.32583362057468	C19H31NO9	[M + H]+	NPSSJYRBJFIFPS	InChI=1S/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21)	Ambcb5808764	CC(C)CCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	0.800000012	2870421;7074957;7155081;7155082;7155083;7155084;24046509	COCONUT:(CNP0211743);PubChem:(2870421 7074957 7155081 7155082 7155083 7155084 24046509);SuperNatural:(SN00066384);ZINC bio:(ZINC04023562)	3153922	418.20526	707.13	8605_sirius_9177	9177
-6491	1	1	1	1	0.17631726469822623	-144.7766719361517	0.9999999999999999	141.50191739064212	C19H25NO	[M + H]+	FXMWOIBPXOJROS	InChI=1S/C19H25NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h4-5,8-11,13,16H,2-3,12,14-15,17-18H2,1H3	null	CCCC=CC#CC=CC=CC=CC(=O)N1CCCCC1	4.62675428	""	COCONUT:(CNP0158123);Natural Products:(UNPD17413)	2129920	284.20142	734.20484375	9142_sirius_9767	9767
-6492	1	2	1	6	0.17622624161567743	-384.0891086535686	0.23567839195979898	37.154597835352575	C29H37N5O6	[M + H]+	QNRCPRKMIVPFPY	InChI=1S/C29H37N5O6/c1-18(30)25(35)32-22(16-20-10-5-3-6-11-20)27(37)31-19(2)26(36)33-23(17-21-12-7-4-8-13-21)28(38)34-15-9-14-24(34)29(39)40/h3-8,10-13,18-19,22-24H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)(H,39,40)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)N	1.69501042	133084059	PubChem:(133084059);PubChem class - bio and metabolites	16777218	552.28078	540.122998046875	5276_sirius_5511	5511
-6493	1	2	1	2	0.1761961964391741	-243.363126442027	0.09899497487437187	23.993527481223563	C13H15N5O	[M + H]+	HAFUDIVSEQDBAY	InChI=1S/C13H15N5O/c1-18-10-6-3-2-5-9(10)11-12(18)15-13(17-16-11)14-7-4-8-19/h2-3,5-6,19H,4,7-8H2,1H3,(H,14,15,17)	1-Propanol,2,4-triazino[5,6-b]indol-3-yl)amino]-	CN1C2=CC=CC=C2C3=C1N=C(N=N3)NCCCO	1.60000002	19959	MeSH:(19959);PubChem:(19959);PubMed	70	258.13384	302.39250000000004	2089_sirius_2146	2146
-6494	1	1	1	2	0.17619470777526952	-151.49491004656747	0.9733668341708545	29.064986621774626	C24H30O8	[M + Na]+	GXDZHOUJAOUHPZ	InChI=1S/C24H30O8/c1-13(25)9-15-11-17(27-3)21(29-5)23(31-7)19(15)20-16(10-14(2)26)12-18(28-4)22(30-6)24(20)32-8/h11-12H,9-10H2,1-8H3	null	CC(=O)CC1=CC(=C(C(=C1C2=C(C(=C(C=C2CC(=O)C)OC)OC)OC)OC)OC)OC	2.5999999	11102348	COCONUT:(CNP0079270);PubChem:(11102348);PubMed	2097218	469.18345	586.9678753662109	6151_sirius_6484	6484
-6495	1	1	1	2	0.17614774776170714	-125.84152883149072	0.9733668341708543	20.822486947244233	C24H34O9	[M + Na]+	SBEUAAIAYCUUJR	InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(31-15(5)26)20(28)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3	(3beta,4alpha,8alpha,12xi)-3,15-bis(acetyloxy)-4-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)OC(=O)C)O)C)COC(=O)C	0.899999976	182160;14009385;14009388;49868403	COCONUT:(CNP0398197);PubChem class - safety and toxic;PubChem:(182160 14009385 14009388 49868403);PubMed	69206082	489.21031	503.1646875	4583_sirius_4763	4763
-6496	1	1	1	1	0.17610883698414267	-190.22839830029847	0.9999999999999999	52.138567588752004	C27H45NO5	[M + H]+	YZYBIGOLMMAZFK	InChI=1S/C27H45NO5/c1-16(5-8-23(31)28(4)15-24(32)33)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,32,33)	Ursodeoxycholylsarcosine	CC(CCC(=O)N(C)CC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	4.4000001	145885;145886;10367153;21122579;24893831;24958528;45115010;53423487;90476991;122361928	PubChem:(145885 145886 10367153 21122579 24893831 24958528 45115010 53423487 90476991 122361928);MeSH:(21122579 24958528 45115010 53423487);PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8657059910	464.33764	707.9708203125	8617_sirius_9189	9189
-6497	1	1	1	1	0.17609553044468457	-423.330245548699	0.9999999999999999	157.98299300912402	C29H31NO6	[M + H]+	XNUJHMNNQFNNNH	InChI=1S/C29H31NO6/c1-5-35-25-13-9-20(15-22(25)17-27(31)32)29(19-7-11-24(12-8-19)30(3)4)21-10-14-26(36-6-2)23(16-21)18-28(33)34/h7-16H,5-6,17-18H2,1-4H3,(H-,31,32,33,34)/p+1	[4-[bis[3-(carboxymethyl)-4-ethoxyphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium	CCOC1=C(C=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC(=C(C=C3)OCC)CC(=O)O)CC(=O)O	4.30000019	3022296	PubChem:(3022296);NORMAN:(NS00039601)	262146	490.22254	712.665	8767_sirius_9353	9353
-6498	1	1	1	1	0.1760623885605502	-401.0602794707821	0.9999999999999999	69.4651859663278	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26628	525.8868359374999	4967_sirius_5177	5177
-6499	1	1	2	2	0.17605163471704588	-44.424754653895334	0.9999999999999999	187.64624976583318	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41539	996.625788275973	12690_sirius_13685	13685
-6500	1	1	1	1	0.17604570909004433	-154.7947734419773	0.9999999999999999	71.17022170564616	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24917	333.58406249999996	2533_sirius_2610	2610
-6501	1	1	3	3	0.1760365525681922	-94.96120755136637	0.9999999999999999	184.70159292897	C13H16O4	[M - H2O + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	219.10199	675.7926586914062	8023_sirius_8530	8530
-6502	1	1	1	1	0.17601340125162032	-857.7550243315303	0.9999999999999999	33.01486828873522	C44H70N2O4	[M + H]+	CBOPAFQUJNOVCJ	InChI=1S/C44H70N2O4/c1-27-11-14-40-43(3,49)36-13-12-32-33(35(36)25-46(40)24-27)20-37-34(32)21-39(47)38-22-41(48)44(26-42(37,38)2)16-15-28(23-44)18-29(9-7-17-50-5)30-8-6-10-31(19-30)45-4/h6,8,10,19,27-29,32-41,45,47-49H,7,9,11-18,20-26H2,1-5H3/p+1	null	CC1CCC2C(C3CCC4C(C3C[NH+]2C1)CC5C4CC(C6C5(CC7(CCC(C7)CC(CCCOC)C8=CC(=CC=C8)NC)C(C6)O)C)O)(C)O	0.0	""	COCONUT:(CNP0098352);SuperNatural:(SN00169380)	3145728	691.54147	917.0799999999999	11478_sirius_12308	12308
-6503	1	1	1	1	0.17597814086105926	-7.873600986421487	0.0	30.039742206996507	C45H76O10	[M + Na]+	YNSRHGCGBFCDGK	InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3	9,12,15-Octadecatrienoic acid, 3-(b-D-glucopyranosyloxy)-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]propyl ester, (9E,12E,15E)-	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC	10.6999998	6535010;6535012;6479126;6479128;49839378;90657614;101267139;101267140;134781962	COCONUT:(CNP0208065);Natural Products:(UNPD126082);PubChem:(6535010 6535012 6479126 6479128 49839378 90657614 101267139 101267140 134781962);SuperNatural:(SN00345734);PubChem class - bio and metabolites;Plantcyc:(CPD-8167);PubMed;Biocyc:(CPD-8167)	20088898	799.53356	851.4455078336598	10556_sirius_11305	11305
-6504	1	2	1	2	0.1759759312135333	-220.2285487022315	0.021608040201005027	16.356607033504716	C25H26N4O6	[M + Na]+	CLQRMSBSMHXMMC	InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3	ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate	CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1CN3C=NC=N3)OC)OC)C4=CC(=C(C=C4)OC)OC	3.5999999	153980;102180319	MeSH:(153980);PubChem:(153980 102180319);PubMed	70	501.17378	494.79218749999995	4487_sirius_4656	4656
-6505	1	1	1	1	0.17596210070306392	-200.5717799416587	0.9999999999999999	141.61819350952027	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31076	999.8517696380616	12720_sirius_13716	13716
-6506	1	1	1	1	0.17592466754786495	-152.4026113969781	0.9909547738693467	20.340113774737624	C16H17NO4	[M + K]+	DZLDMWHRLSFSIJ	InChI=1S/C16H17NO4/c1-19-13-7-4-11(5-8-13)16(18)17-12-6-9-14(20-2)15(10-12)21-3/h4-10H,1-3H3,(H,17,18)	Oprea1_229291	COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)OC	2.87900567	755237	PubChem:(755237);PubMed;CHEBI:(113102)	98	326.0795	510.52978515625	4667_sirius_4856	4856
-6507	1	1	1	1	0.17589793597643974	-189.33675079469188	0.0	59.857416301674334	C7H5NO4S	[M + Na]+	AIZFMMQFUASJCC	InChI=1S/C7H5NO4S/c9-7(10)4-1-2-5(8(11)12)6(13)3-4/h1-3,13H,(H,9,10)	Benzoic acid, 3-mercapto-4-nitro-	C1=CC(=C(C=C1C(=O)O)S)[N+](=O)[O-]	1.52257228	12327191	PubChem:(12327191);PubChem class - safety and toxic	67108866	221.98262	53.51	72_sirius_74	74
-6508	1	1	1	1	0.1758854263554414	-166.73458701029682	0.9999999999999999	18.81606055577076	C28H40O3	[M + Na]+	HSRKDEUTHACTMM	InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)22-15-24(31)26-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h7-8,14,16-18,20,22,26,29H,9-13,15H2,1-6H3	null	CC(C)C(C)C=CC(C)C1CC(=O)C2C1(CCC3=C2C(=O)C=C4C3(CCC(C4)O)C)C	4.80000019	24775332;101457226	PubChem:(24775332 101457226);COCONUT:(CNP0138690)	2097154	447.28778	1024.8081750702859	12999_sirius_14020	14020
-6509	1	1	1	1	0.17581497688156514	-310.75190282234297	0.9999999999999999	47.81366701116381	C29H39NO	[M + H]+	KJDSEFLYDWGLDK	InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3	null	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC(=O)N3CCC4=CC=CC=C4)C	7.0	101879483	PubChem:(101879483);COCONUT:(CNP0270708)	2097154	418.31115	1029.5475000000001	13031_sirius_14054	14054
-6510	1	2	1	3	0.17577733382645455	-346.056632154365	0.023618090452261306	14.469221714422329	C25H29N5O4	[M + H]+	NQLOFICGMHMMKH	InChI=1S/C25H29N5O4/c1-4-17-10-12-20(13-11-17)34-16-19(31)15-30-21-22(29(3)25(33)27-23(21)32)26-24(30)28(2)14-18-8-6-5-7-9-18/h5-13,19,31H,4,14-16H2,1-3H3,(H,27,32,33)	Oprea1_021468	CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C)O	3.0999999	5015542;92844465;92844466	PubChem:(5015542 92844465 92844466);PubChem class - safety and toxic	67108866	464.22877	439.88	3754_sirius_3874	3874
-6511	1	1	1	1	0.1756718486585516	-347.1604482138339	0.9994974874371858	25.788568536378662	C30H34N2O8	[M + H]+	RHYDBWMLBZKJKB	InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)	4-[[1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCC(=O)O	2.29999995	16406007	COCONUT:(CNP0028366 CNP0197467);PubChem:(16406007);SuperNatural:(SN00110994);ZINC bio:(ZINC70706582)	3153922	551.23971	553.6111478805542	5548_sirius_5816	5816
-6512	1	1	1	1	0.17564915912851678	-330.4903462986163	0.9984924623115577	52.74753577554526	C26H40N2O5	[M + H]+	OGFNJWXRYGCTBO	InChI=1S/C26H40N2O5/c1-16(25(31)27-14-18-8-6-7-9-21(18)33-5)19-10-12-26(3)13-11-20(28-22(29)15-32-4)17(2)23(26)24(19)30/h6-9,16-17,19-20,23-24,30H,10-15H2,1-5H3,(H,27,31)(H,28,29)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NCC3=CC=CC=C3OC)O)C)NC(=O)COC	3.29999995	28962868;28962869;45361509	COCONUT:(CNP0056779);PubChem:(28962868 28962869 45361509);SuperNatural:(SN00025949 SN00025950);ZINC bio:(ZINC20466808 ZINC20466810)	3153922	461.30078	364.0884375	2931_sirius_3016	3016
-6513	1	1	3	3	0.17555550797932634	-34.83787267950904	0.9999999999999999	250.77484940019193	C13H24O4	[M - H4O2 + H]+	DXNCZXXFRKPEPY	InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)	Brassilate	C(CCCCCC(=O)O)CCCCCC(=O)O	3.51055408	10458;6994474	HMDB:(2327);SuperNatural:(SN00002517 SN00216183);ZINC bio:(ZINC01700020);additional;MeSH:(10458);PubMed;NORMAN:(NS00010118);COCONUT:(CNP0138353 CNP0346637);PubChem:(10458 6994474);CHEBI:(73718);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87842926	209.15391	266.1707723434784	1458_sirius_1496	1496
-6514	1	1	1	1	0.17555131392638834	-292.60600237623566	0.9999999999999999	44.651404883474946	C21H28N2O3	[M + H]+	JPPDBAUBEJZSDU	InChI=1S/C21H28N2O3/c1-25-20-9-5-19(6-10-20)23-14-12-22(13-15-23)11-2-16-26-21-7-3-18(17-24)4-8-21/h3-10,24H,2,11-17H2,1H3	ACMC-20moaz	COC1=CC=C(C=C1)N2CCN(CC2)CCCOC3=CC=C(C=C3)CO	3.0	3088782	PubChem:(3088782);PubChem class - safety and toxic	67108866	357.21728	670.6225	7817_sirius_8296	8296
-6515	1	1	1	1	0.17548329836246124	-146.09767828166224	0.9999999999999999	59.039973102907666	C17H24O4	[M + H]+	LNKHFECVVLVFFE	InChI=1S/C17H24O4/c1-2-3-4-5-6-7-10-13-21-17(20)15-12-9-8-11-14(15)16(18)19/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)	Ambcb5105838	CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O	4.77935266	90533;2192503;126456299	PubChem:(90533 2192503 126456299);NORMAN:(NS00027686)	262146	293.17535	707.93421875	8614_sirius_9186	9186
-6516	1	1	1	1	0.1754462583756708	-182.63016869464025	0.9999999999999999	87.74949530612494	C25H45NO2	[M + H]+	OCENGNGWYUBTKD	InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1	Benzyl-dodecyl-bis(2-hydroxypropyl)azanium	CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	6.9000001	103100;98048644;98048646;98048648	PubChem:(103100 98048644 98048646 98048648);NORMAN:(NS00055550)	262146	392.35303	982.6371875	12510_sirius_13471	13471
-6517	1	1	1	1	0.17544062731847032	-146.6600734425245	0.9999999999999999	139.79348704991003	C14H25NO2	[M + H]+	WBDSQKLBFAMPBP	InChI=1S/C14H25NO2/c1-4-5-6-7-12-13(17-12)8-9-14(16)15-10-11(2)3/h8-9,11-13H,4-7,10H2,1-3H3,(H,15,16)	(E)-N-(2-methylpropyl)-3-[(2R,3R)-3-pentyloxiran-2-yl]prop-2-enamide	CCCCCC1C(O1)C=CC(=O)NCC(C)C	3.20000005	21580216	COCONUT:(CNP0217404);Natural Products:(UNPD37146);PubChem:(21580216);SuperNatural:(SN00235806)	3178498	240.19622	467.42875	4115_sirius_4257	4257
-6518	1	1	1	1	0.17543593593789042	-210.0139023566645	0.9999999999999999	49.73096494195978	C19H21NO6	[M + H]+	APFQWDNGFUWSGP	InChI=1S/C19H21NO6/c1-25-17-7-3-12(9-18(17)26-2)4-8-19(24)20-11-16(23)13-5-6-14(21)15(22)10-13/h3-10,16,21-23H,11H2,1-2H3,(H,20,24)	null	COC1=C(C=C(C=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)O)O)O)OC	1.92303681	10316400	COCONUT:(CNP0245953);Natural Products:(UNPD113605);PubChem:(10316400);SuperNatural:(SN00254990)	3178498	360.14446	252.4375	1346_sirius_1380	1380
-6519	1	1	1	1	0.17530911027630391	-153.09011078580397	0.9999999999999999	53.02105179337616	C9H15NO6	[M + H]+	CHBVBQWDQGWKGS	InChI=1S/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)	1,6-Anhydromuramic acid	CC(C(=O)O)OC1C(C2OCC(C1O)O2)N	-4.0999999	5492540;20833239;122222954;129717912	EcoCyc Mine;MeSH:(5492540 129717912);PubChem:(5492540 20833239 122222954 129717912);PubMed;KEGG Mine	25769803846	234.09747	936.489101157257	11798_sirius_12659	12659
-6520	1	1	1	1	0.17525946110448068	-282.9454291750595	0.9999999999999999	11.459008869220186	C18H25NO6	[M + Na]+	UXGHWAJPUICCQU	InChI=1S/C18H25NO6/c1-3-13(10-21)18(23)24-11-14-4-6-19-7-5-15(17(14)19)25-16(22)8-12(2)9-20/h3-4,8,15,17,20-21H,5-7,9-11H2,1-2H3	Doriasenine	CC=C(CO)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)CO	0.0	5368830	COCONUT:(CNP0191759);Natural Products:(UNPD35277 UNPD127187 UNPD149295);PubChem:(5368830);SuperNatural:(SN00404480 SN00350301 SN00328081)	3178498	374.15787	428.1	3595_sirius_3711	3711
-6521	1	1	1	1	0.17525738052828152	-265.66102045728934	0.15125628140703518	34.28018300814588	C36H44O11	[M + Na]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	675.27984	985.90375	12560_sirius_13530	13530
-6522	1	1	2	2	0.1752201613283138	-87.04415087837398	0.9999999999999999	235.6742113894627	C21H24O6	[M - H2O + H]+	RRMZKOOCNBRGQT	InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3	null	CC(C(C1=CC2=C(C=C1)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	10785507;10067873;44566602;44566603;102586102	COCONUT:(CNP0003557);HMDB:(30826);PubChem:(10785507 10067873 44566602 44566603 102586102);PubMed;PubChem class - bio and metabolites	18874442	355.15442	749.20609375	9364_sirius_10012	10012
-6523	1	1	1	1	0.1752157262830505	-297.204602454517	0.9969849246231155	39.32705452701841	C21H37NO7	[M + H]+	YWJZKKGHAWXBLL	InChI=1S/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)	null	CC1C(OC(CC1=C)(CC(=O)NCC2CC(C(C(O2)CC(CO)O)(C)C)O)O)C	0.400000006	138319344	PubChem:(138319344);PubMed;Biocyc:(CPD-22181)	2114	416.26514	354.2160546875	2798_sirius_2881	2881
-6524	1	2	1	2	0.17515881994006532	-110.00461697102277	0.029648241206030154	17.997886010049633	C11H20O9	[M + Na]+	KWFDSDDLLRJHRC	InChI=1S/C11H20O9/c12-1-5-8(15)9(16)10(17)11(19-5)20-6-3-18-2-4(13)7(6)14/h4-17H,1-3H2	(2S,3R,4S,5R,6R)-2-[(3S,4S,5R)-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	C1C(C(C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O)O	-3.5999999	5289603;5289606;129098284;137324001	PubChem:(5289603 5289606 129098284 137324001);PubChem class - bio and metabolites	16777218	319.10061	69.36994354248047	358_sirius_366	366
-6525	1	4	1	1	0.1751451382009888	-47.34519080241785	0.9999999999999999	67.07188468561623	C17H30O15	[M + H3N + H]+	LHIYHFBXEMYOAG	InChI=1S/C17H30O15/c18-4-1-28-16(13(25)7(4)19)29-3-6-9(21)11(23)14(26)17(32-6)30-2-5-8(20)10(22)12(24)15(27)31-5/h4-27H,1-3H2	(2S,3R,4R,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)O)O)O)O)O)O)O)O)O)O	-6.80000019	5315350;22524624;91846338;91847673	COCONUT:(CNP0155404);Natural Products:(UNPD152069);PubChem:(5315350 22524624 91846338 91847673);SuperNatural:(SN00236607 SN00169192)	3178498	492.1932	65.343125	267_sirius_275	275
-6526	1	1	1	1	0.17513644424385374	-241.05044785816125	0.9999999999999999	46.49816721795298	C32H34N2O6	[M + H]+	DEWJJPMPIRTPPW	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	4.5	102480093	COCONUT:(CNP0258401);Natural Products:(UNPD214139 UNPD6882);PubChem:(102480093);SuperNatural:(SN00225193)	3178498	543.24968	611.9728124999999	6669_sirius_7041	7041
-6527	1	1	1	1	0.17509114316470353	-362.28848254099927	0.9999999999999999	57.15253471915188	C19H25NO7	[M + H]+	VUMIGRYNKHRWTG	InChI=1S/C19H25NO7/c1-19(2)10-14(22)18-13(21)8-12(9-15(18)27-19)26-11-16(23)20-7-5-3-4-6-17(24)25/h8-9,21H,3-7,10-11H2,1-2H3,(H,20,23)(H,24,25)	null	CC1(CC(=O)C2=C(C=C(C=C2O1)OCC(=O)NCCCCCC(=O)O)O)C	2.0999999	42507214	COCONUT:(CNP0034629 CNP0106083);PubChem:(42507214);SuperNatural:(SN00085446);ZINC bio:(ZINC12296891)	3153922	380.171	526.7468749999999	4982_sirius_5192	5192
-6528	1	1	1	1	0.175087308086549	-61.34060270140819	0.9999999999999999	106.40426180215663	C12H14O3	[M + H]+	IUSBVFZKQJGVEP	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3	bmse010051	CC=CC1=CC(=C(C=C1)OC(=O)C)OC	2.73673081	7137;1715136;876160	HMDB:(32348 34135);PubChem class - food;SuperNatural:(SN00155822);ZINC bio:(ZINC12418177);additional;MeSH:(7137 876160 1715136);PubMed;NORMAN:(NS00012700);COCONUT:(CNP0154253);Natural Products:(UNPD17019 UNPD29719);PubChem:(7137 1715136 876160);CHEBI:(86583);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	222093422	207.10199	703.6375	8530_sirius_9098	9098
-6529	1	1	1	1	0.1750727484706936	-70.46208384300539	0.9999999999999999	139.89959073993415	C12H14O3	[M + H]+	IUSBVFZKQJGVEP	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3	bmse010051	CC=CC1=CC(=C(C=C1)OC(=O)C)OC	2.73673081	7137;1715136;876160	HMDB:(32348 34135);PubChem class - food;SuperNatural:(SN00155822);ZINC bio:(ZINC12418177);additional;MeSH:(7137 876160 1715136);PubMed;NORMAN:(NS00012700);COCONUT:(CNP0154253);Natural Products:(UNPD17019 UNPD29719);PubChem:(7137 1715136 876160);CHEBI:(86583);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	222093422	207.10189	392.81930175781247	3250_sirius_3348	3348
-6530	1	1	2	2	0.17507016263946149	-346.2596773153586	0.9999999999999999	50.38235173195181	C26H37NO4	[M + H]+	UXZOQOXHDQJUIB	InChI=1S/C26H37NO4/c1-26-11-9-21-20-6-4-19(29-2)17-18(20)3-5-22(21)23(26)7-8-24(26)31-25(28)10-12-27-13-15-30-16-14-27/h4,6,17,21-24H,3,5,7-16H2,1-2H3	3-methoxyestra-1,3,5(10)-trien-17-yl 3-morpholin-4-ylpropanoate	CC12CCC3C(C1CCC2OC(=O)CCN4CCOCC4)CCC5=C3C=CC(=C5)OC	4.53139114	1801497;1801498;3740981;7077507;7077508;7077509;6353620;11873302;11873303;11873304;11873305;11873306;11873307;11873308;11873309;16396573;25424689;25424694;98656877;98656878;124867881	COCONUT:(CNP0247492);PubChem:(1801497 1801498 3740981 7077507 7077508 7077509 6353620 11873302 11873303 11873304 11873305 11873306 11873307 11873308 11873309 16396573 25424689 25424694 98656877 98656878 124867881);SuperNatural:(SN00099499 SN00099500 SN00099872 SN00099873);ZINC bio:(ZINC33933789 ZINC33933791 ZINC35361359 ZINC35361362)	3153922	428.27998	888.63375	11067_sirius_11852	11852
-6531	1	1	1	1	0.17506349125017334	-179.13651823306932	0.9999999999999999	40.71104457717325	C22H46O6	[M + H3N + H]+	LAPRIVJANDLWOK	InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3	Laureth-5	CCCCCCCCCCCCOCCOCCOCCOCCOCCO	4.21102762	18281;132583015	NORMAN:(NS00013818);COCONUT:(CNP0082144);PubChem:(18281 132583015);CHEBI:(91323);MeSH:(18281);PubChem class - safety and toxic;PubMed;KEGG Mine	8659402854	424.3637	877.8254429673193	10932_sirius_11706	11706
-6532	1	1	1	1	0.17503244883173408	-274.45027812144275	0.9999999999999999	51.74772538475613	C19H26N2O3	[M + H]+	HAQLWGRIZKGOGN	InChI=1S/C19H26N2O3/c1-13-10-15(12-21(2)3)19(22)16(20-13)8-6-14-7-9-17(23-4)18(11-14)24-5/h7,9-11,22H,6,8,12H2,1-5H3	Oprea1_165869	CC1=CC(=C(C(=N1)CCC2=CC(=C(C=C2)OC)OC)O)CN(C)C	2.9000001	796638;4982241;6944904	COCONUT:(CNP0306590);PubChem:(796638 4982241 6944904);SuperNatural:(SN00118153);ZINC bio:(ZINC00300811)	3153922	331.20237	487.4675	4360_sirius_4522	4522
-6533	1	1	1	1	0.1750305104491564	-166.76506029173476	0.9999999999999999	64.89805394643551	C25H40O6	[M + H]+	CUCKCWGKCPXBEA	InChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3	[(4Z)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate	CCC(C(C)C=CC=C(C)C1C(C=CC(C(CCC(CC(=O)O1)O)C)OC(=O)C)C)O	4.5999999	21024047;58619145;73734158	COCONUT:(CNP0105666);Natural Products:(UNPD68174);PubChem:(21024047 58619145 73734158);SuperNatural:(SN00387532)	3178498	437.29068	638.93625	7253_sirius_7688	7688
-6534	1	1	1	1	0.17501895170720475	-106.56784826121896	0.9999999999999999	124.89789937663295	C13H23NO	[M + H]+	GTFYIRDGTIUCAE	InChI=1S/C13H23NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2	Cyclododecyl isocyanate	C1CCCCCC(CCCCC1)N=C=O	6.0	4178496	PubChem:(4178496);PubChem class - safety and toxic	67108866	210.18566	649.3811080032959	7484_sirius_7936	7936
-6535	1	1	1	4	0.17498714305211516	-447.29958793688064	0.12663316582914572	36.9873004729689	C30H30N6O6	[M + Na]+	OARVXDFNTLYMCJ	InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)	N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide	COC1=CC(=CC(=C1)C(=O)NC2C(C(OC2N3C=NC4=C(N=CN=C43)NCC5=CC=CC6=CC=CC=C65)CO)O)OC	3.0999999	446186;3250246;21145295;46936645;57496877	COCONUT:(CNP0021108);MeSH:(446186);PubChem:(446186 3250246 21145295 46936645 57496877);PubMed;PubChem class - bio and metabolites	18874438	593.21187	393.58650390625	3257_sirius_3355	3355
-6536	1	1	1	1	0.17496498304886937	-276.88154201809766	0.9999999999999999	98.75972247884812	C18H19NO4	[M + H]+	XEUJCUUVWDOVQY	InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)	3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide	COC1=CC=C(C=C1)NC(=O)C=CC2=CC(=C(C=C2)OC)OC	3.37440729	605620;5375226	COCONUT:(CNP0009479);Training Set;PubChem:(605620 5375226)	2113538	314.13934	519.0574999999999	4842_sirius_5045	5045
-6537	1	1	1	1	0.17492998640818846	-38.95228900859839	0.9999999999999999	134.66972245879128	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17962	803.9926319867373	9985_sirius_10692	10692
-6538	1	1	1	3	0.17490759858020605	-432.33409727918195	0.9999999999999999	131.13600460913597	C10H14N2O9	[M + H]+	DDAFCHSQBCXETM	InChI=1S/C10H14N2O9/c13-10(14)7-1-3-8(4-2-7)19-5-9(21-12(17)18)6-20-11(15)16/h1-4,9,15-18H,5-6H2,(H,13,14)	null	C1=CC(=CC=C1C(=O)O)OCC(CON(O)O)ON(O)O	-2.5999999	89041782	PubChem:(89041782);COCONUT:(CNP0345198)	2097154	307.07799	69.59390625	362_sirius_370	370
-6539	1	1	1	1	0.17480907918744198	-737.9210270776106	0.9999999999999999	97.47650462626765	C42H63NO8	[M + H]+	TYMNWMCNMIHOHP	InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3	null	CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O	4.0	21774400;102593591	COCONUT:(CNP0144928);Natural Products:(UNPD186585);PubChem:(21774400 102593591);SuperNatural:(SN00366650)	3178498	710.46304	1005.5028125	12809_sirius_13817	13817
-6540	1	1	3	3	0.1748051440054203	-53.44402394159668	0.9999999999999999	58.87952751301004	C27H30O16	[M - H2O + H]+	QWAZWXOCSOFIPS	InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2	Meloside L	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O	-1.70000005	9986192;13846903;21721999;44257934;44257936	COCONUT:(CNP0276160);HMDB:(29478);KNApSAcK:(6210);Natural Products:(UNPD46747);PubChem:(9986192 13846903 21721999 44257934 44257936);SuperNatural:(SN00305226);CHEBI:(131779);PubChem class - bio and metabolites;KEGG Mine	8609890362	593.15166	273.4087819452584	1649_sirius_1691	1691
-6541	1	1	2	2	0.17472513599335285	-36.47550238109902	0.9999999999999999	65.68526856085096	C14H24O12	[M - H2O + H]+	GYATTZBAFLRLML	InChI=1S/C14H24O12/c1-4(16)23-3-6-8(18)10(20)12(22)14(25-6)26-13-11(21)9(19)7(17)5(2-15)24-13/h5-15,17-22H,2-3H2,1H3	[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	-4.19999981	59514403;117783831;117792587;121422592;134335143	PubChem:(59514403 117783831 117792587 121422592 134335143);PubChem class - bio and metabolites	16777218	367.12394	67.05625	301_sirius_309	309
-6542	1	1	1	1	0.17471459066314862	-110.72932766643777	0.9904522613065327	140.5817611774092	C27H40O3	[M + Na]+	JQECLOFLPBXSHY	InChI=1S/C27H40O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h15-18,20-21,30H,6-14H2,1-5H3	null	CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CC(=O)C4=CC(=O)CCC34C)C)O	5.4000001	90657981	PubChem:(90657981);PubMed;Biocyc:(CPD-15501);KEGG Mine	8589936706	435.28876	986.463916015625	12572_sirius_13543	13543
-6543	1	1	1	3	0.17465761936766044	-378.6408298501424	0.8834170854271358	23.929634642901476	C11H6N6O5	[M + H]+	BRUXJIJVHHITKE	InChI=1S/C11H6N6O5/c18-11-8-9(12-5-13-11)15(14-10(8)17(21)22)6-2-1-3-7(4-6)16(19)20/h1-5H,(H,12,13,18)	null	C1=CC(=CC(=C1)[N+](=O)[O-])N2C3=C(C(=O)NC=N3)C(=N2)[N+](=O)[O-]	1.0	135523806	COCONUT:(CNP0035780);PubChem:(135523806);SuperNatural:(SN00129097);ZINC bio:(ZINC04262825)	3153922	303.0483	303.4	2114_sirius_2171	2171
-6544	1	1	2	2	0.17465709076665614	-62.23431879221383	0.9999999999999999	93.0993662659701	C22H28O7	[M - H2O + H]+	TZFVHJQZGJSADS	InChI=1S/C22H28O7/c1-11-7-12-8-14(23)19(27-4)18(24)16(12)17-13(10-22(11,2)25)9-15(26-3)20(28-5)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3	Marlignan K	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)O	3.4000001	46832526	COCONUT:(CNP0161409);Natural Products:(UNPD45761);PubChem:(46832526);SuperNatural:(SN00272628);PubMed;KEGG Mine	8593113154	387.18081	537.873515625	5235_sirius_5465	5465
-6545	1	1	1	1	0.17464912919605088	-200.47616683205226	0.9999999999999999	59.855121712524074	C18H17NO3	[M + H]+	VZRQWUCOQKDDBC	InChI=1S/C18H17NO3/c20-18(19-11-10-14-4-2-1-3-5-14)9-7-15-6-8-16-17(12-15)22-13-21-16/h1-9,12H,10-11,13H2,(H,19,20)	3-Benzo[1,3]dioxol-5-yl-N-phenethyl-acrylamide	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCC3=CC=CC=C3	3.55733919	692640;692642	COCONUT:(CNP0294987);Natural Products:(UNPD135386);PubChem:(692640 692642);SuperNatural:(SN00225274)	3178498	296.12866	633.64328125	7128_sirius_7544	7544
-6546	1	1	1	1	0.17459026470186265	-285.0055117439006	0.9919597989949748	21.972268862076437	C28H33NO7	[M + Na]+	KVWCPNKKKARGJJ	InChI=1S/C28H33NO7/c1-6-18-14-25(31)35-27-19-9-11-28(2,3)36-21(19)15-23(26(18)27)34-16-24(30)29-12-10-17-7-8-20(32-4)22(13-17)33-5/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,29,30)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide	CCC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCC4=CC(=C(C=C4)OC)OC)(C)C	4.5	4869272	COCONUT:(CNP0232504);PubChem:(4869272);SuperNatural:(SN00089307);ZINC bio:(ZINC12887102)	3153922	518.21542	649.1075512695313	7465_sirius_7915	7915
-6547	1	1	2	2	0.1745323260101929	-105.65837766872056	0.9999999999999999	154.2345180551985	C8H15NO7	[M + H]+	ISMNOIMBJZMCCK	InChI=1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)	2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose	C(C(C(C(C(C=O)NC(=O)CO)O)O)O)O	-4.0999999	16069987;20846889;123713167	PubChem:(16069987 20846889 123713167);PubMed;CHEBI:(28255);KEGG Mine	8589934690	238.09245	69.1099609375	330_sirius_338	338
-6548	1	1	1	3	0.17449690037122212	-211.5873953776619	0.9849246231155782	50.47505186492042	C24H15N3O7	[M - H2O + H]+	JCBYQUKWBVNXJH	InChI=1S/C24H15N3O7/c1-13(28)25-22-15(7-6-14-8-10-16(26(31)32)12-20(14)27(33)34)9-11-19-21(22)24(30)18-5-3-2-4-17(18)23(19)29/h2-12H,1H3,(H,25,28)	N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide	CC(=O)NC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]	4.5	2750711;5953443;51521337	COCONUT:(CNP0377236);PubChem:(2750711 5953443 51521337);SuperNatural:(SN00133050 SN00124465);ZINC bio:(ZINC03846094 ZINC13405227)	3153922	440.08879	334.04796936035154	2545_sirius_2622	2622
-6549	1	1	3	3	0.17446801066319514	-147.0239670778756	0.9999999999999999	47.74826897384893	C16H19NO3	[M + H]+	PYNBWTGQRAAXAD	InChI=1S/C16H19NO3/c1-20-16-10-12(5-6-15(16)19)7-8-17-11-13-3-2-4-14(18)9-13/h2-6,9-10,17-19H,7-8,11H2,1H3	4-[2-[(3-hydroxyphenyl)methylamino]ethyl]-2-methoxyphenol	COC1=C(C=CC(=C1)CCNCC2=CC(=CC=C2)O)O	2.7118125	2752108;7055139	COCONUT:(CNP0035454);PubChem:(2752108 7055139);SuperNatural:(SN00125403);ZINC bio:(ZINC03847224)	3153922	274.14417	383.07406249999997	3127_sirius_3219	3219
-6550	1	1	1	1	0.17444589449389208	-18.32557392519788	0.9999999999999999	21.57716699806797	C21H20O11	[M + H]+	PEFNSGRTCBGNAN	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2	Cinaroside	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	0.5	7067277;7067278;7067279;5280637;5291488;5488493;6604603;13093775;13093776;13093777;11705033;44559826;45483245;44258066;44258067;45933934;54184616;86289361;92448958;99733644;118491543;124429474	HMDB:(35588 38467);SuperNatural:(SN00011107 SN00158511 SN00020218 SN00395794 SN00284352 SN00338645 SN00006120 SN00158512 SN00006121 SN00011108 SN00006880);ZINC bio:(ZINC03947431 ZINC03947432 ZINC03947433 ZINC03947434 ZINC04096258 ZINC04349523 ZINC04349525 ZINC12153134 ZINC12153135 ZINC12153136 ZINC12153137 ZINC13424733);additional;MeSH:(5280637);Plantcyc:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE);PubMed;NORMAN:(NS00043563);COCONUT:(CNP0199950 CNP0418530);KNApSAcK:(4266);Natural Products:(UNPD118651 UNPD141615 UNPD73843 UNPD115560 UNPD104862 UNPD174918 UNPD51223);PubChem:(7067277 7067278 7067279 5280637 5291488 5488493 6604603 13093775 13093776 13093777 11705033 44559826 45483245 44258066 44258067 45933934 54184616 86289361 92448958 99733644 118491543 124429474);CHEBI:(27994 77791);PubChem class - bio and metabolites;KEGG:(C03951);Training Set;Biocyc:(LUTEOLIN-7-O-BETA-D-GLUCOSIDE)	20900222	449.10889	309.95437499999997	2202_sirius_2260	2260
-6551	1	1	1	1	0.17441656615646167	-275.3011762713864	0.9999999999999999	34.35707783345733	C20H26N2O5	[M + Na]+	JPZXSFCEPFJDPT	InChI=1S/C20H26N2O5/c1-25-11-8-21-16-4-2-3-5-18(16)27-15-12-17(20(21)24)22(13-15)19(23)14-6-9-26-10-7-14/h2-5,14-15,17H,6-13H2,1H3	null	COCCN1C2=CC=CC=C2OC3CC(C1=O)N(C3)C(=O)C4CCOCC4	0.899999976	75410389	PubChem:(75410389);COCONUT:(CNP0290761)	2097154	397.17436	450.78	3892_sirius_4020	4020
-6552	1	1	1	1	0.1743748208397597	-689.1403701385112	0.9999999999999999	211.63117833134882	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41751	839.4297011566161	10416_sirius_11159	11159
-6553	1	1	1	1	0.1743657092977689	-89.41663879362937	0.9999999999999999	153.31915529559106	C15H16O3	[M + H]+	XWPUMNNQRVKEPX	InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3	null	CC1=C2C(C3C(=C(C(=O)O3)C)CC1)C(=CC2=O)C	1.0	10900864;85308350	COCONUT:(CNP0325203);KNApSAcK:(32152);Natural Products:(UNPD2303 UNPD57900);PubChem:(10900864 85308350);SuperNatural:(SN00309756 SN00391458);KEGG Mine	8593113106	245.11759	449.22689453124997	3884_sirius_4010	4010
-6554	1	1	1	1	0.17430235256102639	-168.5491213653157	0.9999999999999999	26.108591866165078	C14H17NO2	[M + H]+	LAPTWLCIZWFMJK	InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3	1-(m-Methoxycinnamoyl)pyrrolidine	COC1=CC=CC(=C1)C=CC(=O)N2CCCC2	2.29999995	595057;5373710;97305726	COCONUT:(CNP0238504);HMDB:(38839);Natural Products:(UNPD158048 UNPD218033);PubChem:(595057 5373710 97305726);SuperNatural:(SN00226915);ZINC bio:(ZINC14504899);PubChem class - bio and metabolites	19963914	232.13381	385.639375	3163_sirius_3255	3255
-6555	1	3	1	1	0.17420111206791453	-41.893252893956465	0.9999999999999999	152.03088829372277	C40H54O2	[M + H]+	HNYJHQMUSVNWPV	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3	Diatoxanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C	10.6999998	6440986;12312961;11124618;90471431	COCONUT:(CNP0214183);KNApSAcK:(22863);Natural Products:(UNPD90459 UNPD193317 UNPD36614 UNPD106649 UNPD147017);PubChem:(6440986 12312961 11124618 90471431);PubChem class - bio and metabolites;MeSH:(6440986);KEGG:(C19920);PubMed;Biocyc:(CPD-20693)	18909526	567.42008	1014.3093914794922	12885_sirius_13898	13898
-6556	1	1	1	1	0.1741762394970988	-225.653546682256	0.9999999999999999	71.91330116316021	C25H38O11	[M + H]+	UQNULDODJHCVID	InChI=1S/C25H38O11/c1-13(6-8-26)4-3-5-14(2)23(32)34-12-15-10-17(28)16-7-9-33-24(19(15)16)36-25-22(31)21(30)20(29)18(11-27)35-25/h5,7,9-10,13,16-22,24-31H,3-4,6,8,11-12H2,1-2H3	null	CC(CCC=C(C)C(=O)OCC1=CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)CCO	-0.300000012	101630465	COCONUT:(CNP0273522);Natural Products:(UNPD169158);PubChem:(101630465);SuperNatural:(SN00399681)	3178498	515.25004	374.82124999999996	3043_sirius_3131	3131
-6557	1	1	1	1	0.17412968945516671	-327.5838745776788	0.9999999999999999	172.3888217753022	C30H47NO3	[M + H]+	JXAQIRMTFVLMTK	InChI=1S/C30H47NO3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31-34)26(3,4)21(27)10-13-29(22,28)7/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)	3-Hydroxyimino-olean-12-en-28-oic acid methyl ester	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=NO)C5(C)C)C)C)C2C1)C)C(=O)O)C	7.4000001	5482098;9575173;44412168	COCONUT:(CNP0080649);PubChem:(5482098 9575173 44412168);PubMed	2097218	470.36348	1018.315	12916_sirius_13932	13932
-6558	1	1	1	1	0.1740787609510797	-160.27568474197247	0.9999999999999999	56.830419036561054	C18H17NO4	[M + H]+	MEOGKJOTLWVCRS	InChI=1S/C18H17NO4/c1-21-15-5-3-2-4-13(15)6-9-18(20)19-14-7-8-16-17(12-14)23-11-10-22-16/h2-9,12H,10-11H2,1H3,(H,19,20)	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)acrylamide	COC1=CC=CC=C1C=CC(=O)NC2=CC3=C(C=C2)OCCO3	2.9000001	1572249;734189;734190	PubChem:(1572249 734189 734190);PubMed;CHEBI:(107278)	98	312.12378	475.11568605732174	4205_sirius_4354	4354
-6559	1	1	1	1	0.17403528267830315	-112.48738156348035	0.9999999999999999	96.1760278992874	C18H18O4	[M + H]+	YGLNWVUKKIIYBF	InChI=1S/C18H18O4/c1-9-5-14-12(6-15(9)19)13-8-17(22-4)18(20)10(2)11(13)7-16(14)21-3/h5-8,19-20H,1-4H3	trigonochinene E	CC1=CC2=C(C=C3C(=C(C(=CC3=C2C=C1O)OC)O)C)OC	4.4000001	25019492	COCONUT:(CNP0235654);KNApSAcK:(40559);Natural Products:(UNPD160557);PubChem:(25019492);PubMed	2130002	299.12832	647.69578125	7436_sirius_7885	7885
-6560	1	1	1	1	0.17400866435363482	-301.84998207875634	0.9999999999999999	54.08107477373792	C26H39NO4	[M + H]+	NPWKEUKXVOMELT	InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3	null	CCC(C)C1C(=O)C(=C(C2C(C=CC3C2C(CC(C3)C)C)C4(C(O4)C)C)O)C(=O)N1C	5.5	54687121;76171059;89036627;101723068	COCONUT:(CNP0334545);Training Set;PubChem:(54687121 76171059 89036627 101723068);additional	2637826	430.29541	946.5475	11954_sirius_12834	12834
-6561	1	1	1	1	0.17393737288330138	-410.68015032192216	0.9999999999999999	43.819454161730185	C33H41NO5	[M + H]+	UDAKLXKUDGRWLU	InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3	3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CCC(=O)N4CCC5(CCCCC5C4)O	5.5999999	1764923;3544000;6570807;16400412;42235370	COCONUT:(CNP0349028);PubChem:(1764923 3544000 6570807 16400412 42235370);SuperNatural:(SN00082664);ZINC bio:(ZINC08918209)	3153922	532.30625	758.850625	9482_sirius_10143	10143
-6562	1	1	1	1	0.17391328045373405	-254.26322065938368	0.9999999999999999	42.66183872270565	C22H22N2O4	[M - H2O + Na]+	ZNUSRNITTUOLSF	InChI=1S/C22H22N2O4/c1-15(25)18-14-24(20-10-6-5-9-17(18)20)12-11-21(26)23-19(22(27)28)13-16-7-3-2-4-8-16/h2-10,14,19H,11-13H2,1H3,(H,23,26)(H,27,28)	null	CC(=O)C1=CN(C2=CC=CC=C21)CCC(=O)NC(CC3=CC=CC=C3)C(=O)O	2.5	49652316;75269473	COCONUT:(CNP0129477 CNP0313956);PubChem:(49652316 75269473);SuperNatural:(SN00102360);ZINC bio:(ZINC40309971)	3153922	383.13721	533.3178515625	5119_sirius_5339	5339
-6563	1	1	1	1	0.17375701534870858	-232.44859805789474	0.9999999999999999	115.62183658652847	C33H46O7	[M + H3N + H]+	LJZCBZHTBRRKCW	InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3	6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''''1b'''' aglycone	CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C	4.30000019	5282007;102420736	COCONUT:(CNP0272881);KEGG:(C11961);PubChem:(5282007 102420736);SuperNatural:(SN00213991);CHEBI:(138850)	3146018	572.35897	860.9649999999999	10702_sirius_11468	11468
-6564	1	1	3	3	0.1737149305907414	-100.26291754899458	0.9999999999999999	211.39930734826595	C13H14O3	[M + H]+	SVUVYHFYZBCYRF	InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3	Spectrum_000670	CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O	2.70000005	100768	COCONUT:(CNP0236353);KNApSAcK:(2427);Natural Products:(UNPD27545);PubChem:(100768);SuperNatural:(SN00001813);CHEBI:(4936);ZINC bio:(ZINC00897926);KEGG:(C09006);Training Set;PubMed	3203442	219.10202	686.791787109375	8238_sirius_8779	8779
-6565	1	1	1	1	0.17365957621262232	-285.75731701329016	0.0	105.7510437323363	C21H27N3O6	[M + H]+	MNVMFIYGHOFQEM	InChI=1S/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30)	74427-44-4 (unspecified hydrochloride)	C1=CC(=C(C(=C1)O)O)C(=O)NCCCCNCCCNC(=O)C2=C(C(=CC=C2)O)O	2.5	124166	MeSH:(124166);PubChem:(124166);PubMed	70	418.19607	610.72875	6634_sirius_7002	7002
-6566	1	1	1	1	0.17365243644529593	-134.32704471282824	0.9999999999999999	196.79127078570085	C16H25NO	[M + H]+	LNARJATWMIXKCY	InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4,6-7,10-13,15H,1,5,8-9,14H2,2-3H3,(H,17,18)	null	CC(C)CNC(=O)C=CC=CCCC=CCC=C	4.11576414	""	COCONUT:(CNP0217844);Natural Products:(UNPD631);SuperNatural:(SN00385365)	3178496	248.20112	778.24125	9726_sirius_10409	10409
-6567	1	1	1	1	0.1735183175515449	-336.05408794994315	0.9984924623115577	40.345663415708266	C18H21NO7	[M + H]+	UYLJPAKWSYBPOP	InChI=1S/C18H21NO7/c1-10-11-6-7-13(24-2)17(25-3)16(11)26-18(23)12(10)9-14(20)19-8-4-5-15(21)22/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)	4-[[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoate	CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)NCCCC(=O)O	0.800000012	1777801;1777802	COCONUT:(CNP0261260 CNP0384531);PubChem:(1777801 1777802);SuperNatural:(SN00058918);ZINC bio:(ZINC02123021)	3153922	364.13942	414.030458984375	3472_sirius_3587	3587
-6568	1	1	2	2	0.17349843156705155	-149.65667489058336	0.9999999999999999	168.30674949877846	C11H15NO4	[M + H]+	WLHCVLYWHQOLDI	InChI=1S/C11H15NO4/c12-6-8(13)7-16-10-3-1-2-9-11(10)15-5-4-14-9/h1-3,8,13H,4-7,12H2	Oprea1_795119	C1COC2=C(O1)C=CC=C2OCC(CN)O	0.100000001	3731066;7076428;7076429;7076430;7076431	COCONUT:(CNP0233902 CNP0276342);PubChem:(3731066 7076428 7076429 7076430 7076431);SuperNatural:(SN00067402 SN00067401);ZINC bio:(ZINC04026328 ZINC04026329)	3153922	226.1078	67.7787109375	308_sirius_316	316
-6569	1	1	1	1	0.17338777149023063	-233.8001609773615	0.9999999999999999	24.400914509806086	C22H22N2O3	[M + H]+	KUUVJVCDGHFMMI	InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3	N,N-dibenzyl-2-ethoxy-4-nitroaniline	CCOC1=C(C=CC(=C1)[N+](=O)[O-])N(CC2=CC=CC=C2)CC3=CC=CC=C3	5.19999981	3021031	NORMAN:(NS00039090);PubChem class - safety and toxic;PubChem:(3021031)	67371010	363.17084	539.8800000000001	5279_sirius_5514	5514
-6570	1	1	1	1	0.17337931187421796	-415.35702725578466	0.9999999999999999	40.88834687751221	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32466	892.6525	11123_sirius_11909	11909
-6571	1	1	1	1	0.1733678592001582	-112.55566993076525	0.9999999999999999	15.82135338183907	C22H29NO3	[M + Na]+	RPOYGOULCHMVBB	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)	retrofractamide B	CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2	5.42026186	585120;5372162;12940598	COCONUT:(CNP0219431);HMDB:(33449);Natural Products:(UNPD62729 UNPD102590);PubChem:(585120 5372162 12940598);SuperNatural:(SN00158580 SN00297620);PubChem class - bio and metabolites;PubMed	19955786	378.20444	767.6357100255948	9585_sirius_10253	10253
-6572	1	2	1	1	0.17324675461553996	-708.2458667538993	0.0010050251256281408	26.527606621029047	C30H36N2O11	[M + H]+	LDYSRGYRGVPFMK	InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=C5C=CN=C5C=C4)(C(C(CO)O)O)O)O)CCO	0.695797265	""	COCONUT:(CNP0280447);SuperNatural:(SN00173873)	3145728	601.24043	429.8209201049805	3609_sirius_3726	3726
-6573	1	1	1	1	0.17323913135560665	-232.141330680969	0.9999999999999999	39.035354141465795	C20H22N4O2	[M + H]+	CUJXCTHCYRNLIF	InChI=1S/C20H22N4O2/c21-18-14-4-1-2-7-17(14)23-19-15(18)5-3-6-16(19)20(25)22-8-9-24-10-12-26-13-11-24/h1-7H,8-13H2,(H2,21,23)(H,22,25)	9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide	C1COCCN1CCNC(=O)C2=CC=CC3=C(C4=CC=CC=C4N=C32)N	1.79999995	150345	MeSH:(150345);PubChem:(150345);PubMed;PubChem class - bio and metabolites	16777286	351.18225	102.115625	573_sirius_585	585
-6574	1	1	3	3	0.17320207974617904	-126.36492517959522	0.9999999999999999	156.70779968813625	C14H18O6	[M - H4O2 + H]+	UBOROQNWLSDLJF	InChI=1S/C14H18O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,10-18H,1,7H2	(3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol	C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O	0.258608401	182338;13964527;22804654;57299686;71401308	COCONUT:(CNP0167146);Natural Products:(UNPD66068);PubChem:(182338 13964527 22804654 57299686 71401308);SuperNatural:(SN00301354);KEGG Mine	8593113090	247.09658	196.076875	810_sirius_830	830
-6575	1	1	1	3	0.1731915181411076	-328.4876845558966	0.8251256281407036	22.13408151332712	C41H46N2O8	[M + Na]+	ZZIXUROSFYZXOH	InChI=1S/C41H46N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h14,16-22,29H,10-13,15H2,1-9H3	Thalictrucarpine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=CC5=CC6=C7C(=CC(=C(C7=C5C=C4OC)OC)OC)CCN6C)OC)OC)OC)OC	7.80000019	418714;102076464	COCONUT:(CNP0169597);Natural Products:(UNPD128012);PubChem:(418714 102076464);SuperNatural:(SN00363988);KEGG Mine	8593113090	717.31501	698.9075	8430_sirius_8988	8988
-6576	1	1	1	1	0.17318168116098334	-279.65478367912687	0.9999999999999999	28.0317034869021	C32H54N2O3	[M + H]+	YHSIEYGDZINADI	InChI=1S/C32H54N2O3/c1-25(35)31(32(36)37)30(21-20-27-17-11-7-12-18-27)29(22-23-33)28(24-34-2)19-13-5-3-4-8-14-26-15-9-6-10-16-26/h3-4,7,11-12,17-18,25-26,28-31,34-35H,5-6,8-10,13-16,19-24,33H2,1-2H3,(H,36,37)/p+1	null	CC(C(C(CCC1=CC=CC=C1)C(CC[NH3+])C(CCCC=CCCC2CCCCC2)C[NH2+]C)C(=O)[O-])O	0.0	""	COCONUT:(CNP0006533 CNP0421045);SuperNatural:(SN00165956)	3145728	515.42105	1003.39	12787_sirius_13791	13791
-6577	1	1	1	1	0.17310930719189907	-224.59171486101775	0.9999999999999999	26.502332986068936	C38H54O7	[M + Na]+	QSFNJGZYMRKGFE	InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3	null	CC1(CCC2(C1)CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)C)C)C2O)C)C	6.9000001	73891085;76324770;102362410	COCONUT:(CNP0125313);Natural Products:(UNPD215468);PubChem:(73891085 76324770 102362410);PubMed	2129986	645.37703	973.548125	12385_sirius_13315	13315
-6578	1	1	1	1	0.1730969576333284	-357.78251847184856	0.9175879396984924	44.13714081570875	C29H31NO5	[M + H]+	BXIGIXWIHTYSOI	InChI=1S/C29H31NO5/c1-5-33-24-7-6-17(10-25(24)32-4)20-12-21-19-13-27-26(34-16-35-27)11-18(19)8-9-30(21)22-14-29(2,3)15-23(31)28(20)22/h6-7,10-13,20H,5,8-9,14-16H2,1-4H3	14-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isoquino[2,1-a]quinolin-1-one	CCOC1=C(C=C(C=C1)C2C=C3C4=CC5=C(C=C4CCN3C6=C2C(=O)CC(C6)(C)C)OCO5)OC	5.30000019	17579195;40916189;40916190	PubChem:(17579195 40916189 40916190);COCONUT:(CNP0181937)	2097154	474.22837	478.73953125	4247_sirius_4399	4399
-6579	1	1	1	1	0.17309432536941927	-79.01219624971043	0.9999999999999999	121.91649681662986	C40H54O4	[M + H]+	PXWOXJLHXFRHEW	InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(42)36(41)27-39(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(43,44)26-25-38(35,7)8/h11-24,36,41,43-44H,25-27H2,1-10H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(CCC2(C)C)(O)O)C)C)C	9.69999981	131841541	Plantcyc:(CPD-20429);PubChem:(131841541);Biocyc:(CPD-20429)	133122	599.40985	965.7509204101563	12279_sirius_13195	13195
-6580	1	1	1	6	0.17304260492304455	-400.105048489528	0.2864321608040201	39.33120470035153	C30H37N5O7	[M + H]+	PKKIDZFGRQACGB	InChI=1S/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)	Deprolorphin	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	1.24894857	122318;3582574;12770778;12770779;12770783;10370988;99939424;102565419;124930566;124930567;124930568	MeSH:(122318 3582574 10370988);Training Set;PubChem:(122318 3582574 12770778 12770779 12770783 10370988 99939424 102565419 124930566 124930567 124930568);PubMed	16454	580.27634	569.765	5795_sirius_6088	6088
-6581	1	1	1	2	0.17303135442778264	-401.56517765723544	0.950251256281407	29.289735919376977	C31H31N3O6	[M + H]+	UAZNGJMPWQWRIL	InChI=1S/C31H31N3O6/c1-36-24-11-10-18(14-25(24)37-2)12-13-32-31(35)23-17-21-20-8-6-7-9-22(20)33-29(21)28(34-23)19-15-26(38-3)30(40-5)27(16-19)39-4/h6-11,14-17,33H,12-13H2,1-5H3,(H,32,35)	N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C5=CC(=C(C(=C5)OC)OC)OC)OC	5.4000001	5574999	COCONUT:(CNP0375703);PubChem:(5574999);ZINC bio:(ZINC02114479)	2105346	542.22914	389.72125	3214_sirius_3310	3310
-6582	1	1	1	1	0.1729791383797576	-275.7381538335784	0.9999999999999999	79.77950024762858	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.25986	607.4276879882813	6608_sirius_6976	6976
-6583	1	1	1	1	0.17289244562630365	-136.0541207135595	0.9999999999999999	143.29494143637808	C13H14O3	[M + H]+	PQLVLMKIYAPVBL	InChI=1S/C13H14O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7,11,14H,1-3,8H2	2-(1,3-Benzodioxol-5-ylmethylene)cyclopentanol	C1CC(C(=CC2=CC3=C(C=C2)OCO3)C1)O	1.89999998	6447014;20840674	PubChem:(6447014 20840674);PubChem class - safety and toxic	67108866	219.10205	352.78437499999995	2775_sirius_2856	2856
-6584	1	1	1	1	0.17285467185398068	-300.17444388554657	0.9999999999999999	86.84515708812114	C17H21NO6	[M + H]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	336.14451	427.57768554687505	3596_sirius_3712	3712
-6585	1	1	1	1	0.1728380608500877	-512.6553958065915	0.9999999999999999	29.495335729056876	C27H42N2O3	[M + H]+	YFPVRCYDDXYINM	InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)	N-Palmitoyltryptophan	CCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	7.53863621	389045;10321153;102365168	COCONUT:(CNP0203932);Natural Products:(UNPD104956);PubChem:(389045 10321153 102365168)	2129922	443.32691	899.7341015625	11208_sirius_12001	12001
-6586	1	1	1	1	0.1728280798584791	-191.28806553678808	0.9999999999999999	12.125692055677838	C22H25NO4	[M + Na]+	NFABMCCMPXXBFY	InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3	Dimoxyline	CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC	4.69999981	21878	NORMAN:(NS00047316);MeSH:(21878);PubChem:(21878);PubMed;CHEBI:(135548)	262246	390.16854	726.86375	9028_sirius_9643	9643
-6587	1	1	1	1	0.17279224906118046	-446.15582657990905	0.0	27.19838517940962	C29H35NO8	[M + H]+	LXSBXNBDXOZFEV	InChI=1S/C29H35NO8/c1-19-7-6-10-22(31)9-5-3-4-8-20-15-23(17-26(34-2)28(20)29(33)38-19)37-18-27(32)30-21-11-12-24-25(16-21)36-14-13-35-24/h11-12,15-17,19H,3-10,13-14,18H2,1-2H3,(H,30,32)	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]acetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC3=CC4=C(C=C3)OCCO4)OC)C(=O)O1	4.5999999	4869107;16405230	COCONUT:(CNP0389776);PubChem:(4869107 16405230);SuperNatural:(SN00089302);ZINC bio:(ZINC12887036)	3153922	526.24399	654.2362939453125	7534_sirius_7988	7988
-6588	1	1	1	1	0.17271493188801657	-395.9660650393386	0.9999999999999999	51.9036514371817	C18H23NO7	[M + H]+	FJEJQSQCOOUCJJ	InChI=1S/C18H23NO7/c1-10(20)19-14-15-13(25-18(22-3)16(14)24-11(2)21)9-23-17(26-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)	methyl 2-o-acetyl-3-(acetylamino)-4,6-o-benzylidene-3-deoxyhexopyranoside	CC(=O)NC1C2C(COC(O2)C3=CC=CC=C3)OC(C1OC(=O)C)OC	0.400000006	291600;21672461;21672462;92254197;92254198;92254199;92254200;102104756;135020760	COCONUT:(CNP0335139);PubChem:(291600 21672461 21672462 92254197 92254198 92254199 92254200 102104756 135020760);PubMed	2097218	366.15503	403.5804296875	3372_sirius_3483	3483
-6589	1	2	1	2	0.1726824666094886	-270.8908979256903	0.13869346733668342	28.32718640492316	C25H22N6O3	[M - H2O + Na]+	LXWXQRLCBZDGSZ	InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)	null	CC1=C(C=CC(=C1)NC(=O)C2=NN(C3=CC=CC=C32)C)NC(=O)C4=C5C=CC(=CN5N=C4)OC	3.0999999	139209093	PubChem:(139209093);PubChem class - bio and metabolites	16777218	459.15355	421.02765625	3535_sirius_3650	3650
-6590	1	1	1	1	0.17265384199304687	-278.99295416950105	0.0	28.38034216220425	C21H37NO2S	[M + Na]+	IRHWJIHROCGHDY	InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3	N-Tetradecyl-p-toluenesulphonamide	CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C	7.9000001	71067	PubChem:(71067);NORMAN:(NS00044195)	262146	390.24427	847.5782980346679	10525_sirius_11270	11270
-6591	1	1	1	1	0.17263926417491735	-344.55794442120373	0.9999999999999999	56.59560570572076	C21H27NO4	[M + H]+	JPKXGULMKBDHIK	InChI=1S/C21H27NO4/c1-15(22-21(23)12-16-8-6-5-7-9-16)10-11-17-13-19(25-3)20(26-4)14-18(17)24-2/h5-9,13-15H,10-12H2,1-4H3,(H,22,23)	Oprea1_148734	CC(CCC1=CC(=C(C=C1OC)OC)OC)NC(=O)CC2=CC=CC=C2	3.79999995	1779107;1779108;3833776	COCONUT:(CNP0363824);PubChem:(1779107 1779108 3833776);SuperNatural:(SN00059206 SN00059207);PubMed;ZINC bio:(ZINC02124388 ZINC02124389)	3153986	358.20205	507.54609375	4630_sirius_4817	4817
-6592	1	1	1	9	0.17258311057489642	-543.1621377955312	0.4085427135678393	35.63091509579768	C38H41NO11	[M + H]+	XXCVSJYWHFXYPD	InChI=1S/C38H42NO11/c1-4-48-37(45)36-26(18-42)30(22-14-23(17-41)32(44)24(15-22)20-7-8-28-21(13-20)9-11-39-28)31-34(47-3)25-16-29(38(2,46)10-5-6-12-40)49-33(25)27(19-43)35(31)50-36/h7-9,11,13,18,23-24,29,40-41,43,46H,4-6,10,12,14-17,19H2,1-3H3/q+1	null	CCOC(=O)C1=C(C(=C2CC(C(=O)C(C2)C3=CC=C4C(=CC=N4)[CH+]3)CO)C5=C(C6=C(C(=C5O1)CO)OC(C6)C(C)(CCCCO)O)OC)C=O	0.0	""	COCONUT:(CNP0008349)	2097152	688.27596	418.85125	3513_sirius_3628	3628
-6593	1	1	1	1	0.17255327057380795	-92.68849740248892	0.9999999999999999	143.89889624618075	C23H30O8	[M + H]+	HIVHBYHHZGTBDZ	InChI=1S/C23H30O8/c1-26-17-7-6-13(8-18(17)27-2)21(25)16-12-31-22(15(16)11-24)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,21-22,24-25H,11-12H2,1-5H3	null	COC1=C(C=C(C=C1)C(C2COC(C2CO)C3=CC(=C(C(=C3)OC)OC)OC)O)OC	1.89999998	25233910;74411200;132492669	COCONUT:(CNP0172668);Natural Products:(UNPD156341);PubChem:(25233910 74411200 132492669);SuperNatural:(SN00326325)	3178498	435.20186	548.2965624999999	5435_sirius_5687	5687
-6594	1	1	1	1	0.1725414143212566	-737.2305761501592	0.9999999999999999	37.74282624048267	C39H42N2O6	[M + Na]+	HHUZKZAZPAXXDF	InChI=1S/C39H42N2O6/c1-4-24(2)35(43)47-37(3)21-25-10-6-7-11-29(25)34(26-12-13-33(40)41-23-26)39(37)22-28-18-27-19-30(36(44)45-31(27)20-32(28)46-39)38(16-17-42)14-8-5-9-15-38/h4,6-7,10-13,18-20,23,34,42H,5,8-9,14-17,21-22H2,1-3H3,(H2,40,41)/p+1	null	CC=C(C)C(=O)OC1(CC2=CC=CC=C2C(C13CC4=C(O3)C=C5C(=C4)C=C(C(=O)O5)C6(CCCCC6)CCO)C7=C[NH+]=C(C=C7)N)C	0.0	""	COCONUT:(CNP0352928 CNP0388135);SuperNatural:(SN00174297)	3145728	657.29434	841.9749999999999	10443_sirius_11186	11186
-6595	1	1	1	1	0.1725386831389756	-242.20457485372452	0.9999999999999999	110.47963703097199	C18H23NO	[M + H]+	URCIJDUOBBSMII	InChI=1S/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3	Racefemine	CC(CC1=CC=CC=C1)NC(C)COC2=CC=CC=C2	4.30000019	71879;71901;76961234;76961235;76972739;76972740	NORMAN:(NS00048687);PubChem:(71879 71901 76961234 76961235 76972739 76972740);CHEBI:(135109)	262178	270.18569	702.971100769043	8502_sirius_9063	9063
-6596	1	3	1	7	0.17248909454165912	-372.3260580760345	0.14371859296482412	73.22390366448438	C35H41NO13	[M + Na]+	DXATXUUQDXTYOE	InChI=1S/C35H41NO13/c1-13(37)9-23-47-16(4)34(44)36-21-10-24(46-15(3)33(21)49-23)48-22-12-35(45,17(5)39)11-20-26(22)32(43)28-27(30(20)41)29(40)19-8-6-7-18(14(2)38)25(19)31(28)42/h6-8,13,15-16,21-24,33-34,36-37,41,43-45H,9-12H2,1-5H3	null	CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)C(=O)C)O)(C(=O)C)O)NC(C(OC(O2)CC(C)O)C)O	2.00671744	139583340	PubChem:(139583340);COCONUT:(CNP0351204)	2097154	706.25051	682.4300000000001	8162_sirius_8686	8686
-6597	1	1	1	1	0.1724796112775464	-274.20597559918394	0.9999999999999999	52.496344552605585	C30H50N2O2	[M + H]+	OCNVVYBTRKWBCO	InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3	Petrosin	CC1CN2CCCC3C2C(C1=O)CCCCCC4CCCN5C4C(CCCCC3)C(=O)C(C5)C	6.5	3009290;3009291;5257453;10648066;10790568;10004947;11798599;10457457;49857059;102317422;102317423	COCONUT:(CNP0268544);KNApSAcK:(26278);Natural Products:(UNPD142549 UNPD38983 UNPD63983 UNPD90845 UNPD111406 UNPD170141);PubChem:(3009290 3009291 5257453 10648066 10790568 10004947 11798599 10457457 49857059 102317422 102317423);SuperNatural:(SN00324739 SN00234535 SN00339697 SN00397119 SN00311107);MeSH:(3009290);PubMed	3178582	471.39492	927.036875	11661_sirius_12512	12512
-6598	1	1	1	1	0.17245407883103508	-373.20883418028245	0.9969849246231155	47.35461206460475	C21H26N2O8	[M + H]+	DEVHMZKJIJMPBI	InChI=1S/C21H26N2O8/c1-7-30-20(24)17-11(3)22-12(4)18(21(25)31-8-2)19(17)13-9-15(28-5)16(29-6)10-14(13)23(26)27/h9-10,19,22H,7-8H2,1-6H3	Diethyl 4-(4,5-dimethoxy-2-nitrophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate	CCOC(=O)C1=C(NC(=C(C1C2=CC(=C(C=C2[N+](=O)[O-])OC)OC)C(=O)OCC)C)C	3.0999999	88819	PubChem:(88819);NORMAN:(NS00026807)	262146	435.17666	229.345546875	1110_sirius_1140	1140
-6599	1	1	1	1	0.1723814614406361	-247.01863773602557	0.9999999999999999	102.5678976125505	C26H39NO	[M + H]+	VQYUKPJSULPCRL	InChI=1S/C26H39NO/c1-17(28)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(27(6)7)24(21,2)3/h12-13,16,21-23H,8-11,14-15H2,1-7H3	B(9a)-Homo-19-norpregna-9(11),9a,16-trien-20-one, 3-(dimethylamino)-4,4,14-trimethyl-, (3.beta.,5.alpha.)-	CC(=O)C1=CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C	5.19999981	551294;21769912	COCONUT:(CNP0257346);Natural Products:(UNPD1162);PubChem:(551294 21769912);SuperNatural:(SN00282440)	3178498	382.31119	965.8625	12282_sirius_13198	13198
-6600	1	1	1	1	0.17235945941942227	-320.2487029160618	0.9999999999999999	65.96858397408475	C23H31NO3	[M + H]+	UFAMYMLXQTVPNT	InChI=1S/C23H31NO3/c1-14(10-17-11-16-6-4-5-7-20(16)24-17)15-8-9-22(2,26)18-13-21(25)23(3,27)19(18)12-15/h4-7,11,15,18-19,21,24-27H,1,8-10,12-13H2,2-3H3	null	CC1(CCC(CC2C1CC(C2(C)O)O)C(=C)CC3=CC4=CC=CC=C4N3)O	3.96067095	""	COCONUT:(CNP0094128)	2097152	370.23816	465.6690625	4080_sirius_4222	4222
-6601	1	2	1	3	0.17232938459363348	-157.23154660038287	0.0492462311557789	15.69613780918157	C11H20N4O2	[M + Na]+	NRFSRNQYQZSBOL	InChI=1S/C11H20N4O2/c1-3-5-6-13-8-9(12)15(7-4-2)11(17)14-10(8)16/h13H,3-7,12H2,1-2H3,(H,14,16,17)	6-amino-5-(butylamino)-1-propylpyrimidine-2,4-dione	CCCCNC1=C(N(C(=O)NC1=O)CCC)N	1.10000002	2398074	PubChem:(2398074);PubMed;CHEBI:(114635)	98	263.14725	575.52	5911_sirius_6215	6215
-6602	1	1	1	1	0.17227791324372155	-217.11744365063282	0.9999999999999999	49.70743615605194	C14H17NO4	[M - H2O + H]+	BLQYEDXWEDWCNJ	InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3	N-Z-L-proline methyl ester	COC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2	2.2332561	688167;688168;3387867	PubChem:(688167 688168 3387867);PubChem class - safety and toxic	67108866	246.11274	360.677506942749	2884_sirius_2969	2969
-6603	1	1	1	1	0.17225038456573213	-172.36396039430113	0.9999999999999999	64.22987706616959	C25H36O6	[M + H]+	RGDGFPUBWJTQHJ	InChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29)	Boletinin J	CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C(=O)O	6.0	11362497	COCONUT:(CNP0165037);Natural Products:(UNPD185973);PubChem:(11362497);SuperNatural:(SN00354652);PubMed	3178562	433.2591	710.0344134521483	8684_sirius_9261	9261
-6604	1	1	1	1	0.17220241344070764	-636.5003914691981	0.2105527638190955	40.964916626200434	C31H42N2O8	[M + H]+	AQKSTZMIVRWLML	InChI=1S/C31H42N2O8/c1-5-33-15-28(41-27(36)17-8-6-7-9-20(17)32-16(2)34)11-10-24(35)30-22(28)13-19(25(30)33)29(37)14-21(39-3)18-12-23(30)31(29,38)26(18)40-4/h6-9,18-19,21-26,35,37-38H,5,10-15H2,1-4H3,(H,32,34)	null	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC(=O)C7=CC=CC=C7NC(=O)C	1.10000002	101690827	COCONUT:(CNP0208976);Natural Products:(UNPD127310);PubChem:(101690827);SuperNatural:(SN00246183)	3178498	571.30219	654.8084374999999	7542_sirius_7996	7996
-6605	1	1	1	1	0.17218535112960154	-256.5174845488882	0.9999999999999999	55.20367965569264	C15H19NO5	[M + H]+	RVYJSJDCZIDPMY	InChI=1S/C15H19NO5/c1-20-12-7-10-5-6-16(14(17)3-4-15(18)19)9-11(10)8-13(12)21-2/h7-8H,3-6,9H2,1-2H3,(H,18,19)	Oprea1_631606	COC1=C(C=C2CN(CCC2=C1)C(=O)CCC(=O)O)OC	0.600000024	3124028;7093625	COCONUT:(CNP0058218 CNP0246682);PubChem:(3124028 7093625);SuperNatural:(SN00072648);PubMed;ZINC bio:(ZINC04083696)	3153986	294.13421	349.72321289062495	2737_sirius_2817	2817
-6606	1	1	2	2	0.17216768594495396	-99.93686919737713	0.9999999999999999	91.52597836012704	C12H20O10	[M - H2O + H]+	WMUHBTATSZQNJG	InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2	Difructose anhydride IV	C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)O	-3.70000005	193312;9840208;49825471;101058083;101628658;102305452	COCONUT:(CNP0172857);Natural Products:(UNPD25119 UNPD40002 UNPD83756);PubChem:(193312 9840208 49825471 101058083 101628658 102305452);SuperNatural:(SN00329877 SN00298402 SN00240491);PubChem class - bio and metabolites;MeSH:(193312 101628658);PubMed;Biocyc:(DFA-IV)	19957830	307.10303	195.82375	797_sirius_817	817
-6607	1	1	1	1	0.17216140955112827	-496.091704193312	0.9999999999999999	110.33351616381498	C27H42N2O3	[M + H]+	YFPVRCYDDXYINM	InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)	N-Palmitoyltryptophan	CCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	7.53863621	389045;10321153;102365168	COCONUT:(CNP0203932);Natural Products:(UNPD104956);PubChem:(389045 10321153 102365168)	2129922	443.32754	862.1881640624999	10743_sirius_11512	11512
-6608	1	1	1	1	0.17212033003368138	-39.86610046564944	0.9999999999999999	135.03142893882767	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17971	820.3442850881236	10177_sirius_10905	10905
-6609	1	1	1	1	0.1720991150296444	-41.45869807054254	0.9999999999999999	64.87972077307921	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18084	465.76889922719465	4093_sirius_4235	4235
-6610	1	1	1	7	0.17205843820780828	-397.72822052289223	0.571356783919598	68.80817823735919	C30H39N5O7	[M + H]+	FFRVEERKIAQFMO	InChI=1S/C30H39N5O7/c1-18(2)13-25(30(41)42)34-28(39)23(14-20-7-5-4-6-8-20)33-26(37)16-31-27(38)17-35-19(3)32-24(29(35)40)15-21-9-11-22(36)12-10-21/h4-12,18-19,23-25,32,36H,13-17H2,1-3H3,(H,31,38)(H,33,37)(H,34,39)(H,41,42)	Enkephalin-leu, acetaldehyde-	CC1NC(C(=O)N1CC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)O)CC3=CC=C(C=C3)O	0.300000012	195902;53463745	MeSH:(195902);PubChem:(195902 53463745);PubMed	70	582.29236	375.680703125	3058_sirius_3146	3146
-6611	1	1	1	1	0.17201243784303494	-604.1887499933489	0.9999999999999999	92.00015334331376	C37H50N2O5	[M + H]+	IKNPVNBLZDSCOD	InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,38-42H,3-8,10,13-14,16,18,21-23H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC4=C(N3)C5CC6CCCC6(C4CNCC(C)O)C=C5)CO	7.75782347	""	COCONUT:(CNP0300298)	2097152	603.38017	871.1092187500001	10848_sirius_11620	11620
-6612	1	1	1	1	0.17197199123182041	-162.53573758458145	0.9999999999999999	72.62653438038403	C21H27NO6	[M + H]+	OZCAWKDKOKHTKN	InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23)	N-(3,4-dimethoxyphenyl)-3,4,5-triethoxybenzamide	CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC(=C(C=C2)OC)OC	3.70000005	2276592	COCONUT:(CNP0036853);Training Set;PubChem:(2276592);PubMed	2113602	390.19181	388.935	3209_sirius_3303	3303
-6613	1	1	3	3	0.17188852916914857	-46.19285487175007	0.9999999999999999	186.23942346809707	C40H56O5	[M - H2O + H]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	599.41023	916.0367300187385	11453_sirius_12283	12283
-6614	1	1	1	1	0.17184992811870867	-315.4843568767998	0.9999999999999999	60.30810305925456	C20H23NO6	[M + H]+	RTKHBSGYCJKCSY	InChI=1S/C20H23NO6/c1-3-25-15-8-10-16(11-9-15)26-13-12-21-19(22)14-27-18-7-5-4-6-17(18)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22)	methyl 2-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate	CCOC1=CC=C(C=C1)OCCNC(=O)COC2=CC=CC=C2C(=O)OC	3.0999999	8225284	PubChem:(8225284);COCONUT:(CNP0345527)	2097154	374.16071	282.9415625	1775_sirius_1821	1821
-6615	1	1	2	2	0.17181708229033135	-93.09987539766722	0.9999999999999999	168.38536336355236	C11H12O4	[M + H]+	PWVAUDNAZBCJOG	InChI=1S/C11H12O4/c1-14-10-7-9(12)5-3-8(10)4-6-11(13)15-2/h3-7,12H,1-2H3	null	COC1=C(C=CC(=C1)O)C=CC(=O)OC	1.79999995	10035949	COCONUT:(CNP0158003);Natural Products:(UNPD174275);PubChem:(10035949)	2129922	209.0812	288.5175927734375	1862_sirius_1911	1911
-6616	1	1	1	1	0.17179545342114047	-205.9296606756924	0.9999999999999999	36.79287105738955	C36H44O9	[M + H]+	QCDUZQJTCDFJLU	InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC	4.30000019	53493834	COCONUT:(CNP0080186);PubChem:(53493834);PubMed	2097218	621.3073	1032.636273288028	13052_sirius_14076	14076
-6617	1	1	1	1	0.17178767924672533	-193.3726527803015	0.9999999999999999	139.44685631803563	C21H20O5	[M + H]+	LXCIVIWESVQFTH	InChI=1S/C21H20O5/c1-3-5-17-20(13-6-7-16-19(9-13)25-11-24-16)21(23)14-8-12(4-2)15(22)10-18(14)26-17/h6-10,22H,3-5,11H2,1-2H3	Oprea1_133800	CCCC1=C(C(=O)C2=C(O1)C=C(C(=C2)CC)O)C3=CC4=C(C=C3)OCO4	4.5999999	5428922	COCONUT:(CNP0156045);PubChem:(5428922);SuperNatural:(SN00075494);ZINC bio:(ZINC05904205)	3153922	353.13871	608.5526562499999	6583_sirius_6951	6951
-6618	1	1	1	1	0.17175685461340515	-446.6210577082327	0.9999999999999999	118.93588428713711	C41H46N2O8	[M + H]+	ODWNDEKOMWWXMH	InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3	O,O-Bisacetyldaurisoline	CC(=O)OC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C)OC)OC(=O)C)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC	6.5999999	195700;71317570	MeSH:(195700);PubChem:(195700 71317570);PubMed	70	695.333	685.72125	8206_sirius_8741	8741
-6619	1	1	1	1	0.1717105652953895	-57.635848578107776	0.991457286432161	70.38705581353292	C18H14O7	[M + H]+	SZQSVXHKWPYUJV	InChI=1S/C18H14O7/c1-21-14-6-13-15(17(20)18(14)22-2)16(19)10(7-23-13)9-3-4-11-12(5-9)25-8-24-11/h3-7,20H,8H2,1-2H3	null	COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O)OC	3.0999999	134911254	COCONUT:(CNP0310201);Natural Products:(UNPD179735);PubChem:(134911254)	2129922	343.08166	712.6326171875	8773_sirius_9360	9360
-6620	1	1	1	1	0.171675417050914	-296.625993611302	0.9999999999999999	82.5846193781475	C20H23NO8	[M + H]+	WMQZGOXHDRFOHC	InChI=1S/C20H23NO8/c1-24-14-9-12(20(23)29-6)13(10-15(14)25-2)21-19(22)11-7-16(26-3)18(28-5)17(8-11)27-4/h7-10H,1-6H3,(H,21,22)	methyl 4,5-dimethoxy-2-[(3,4,5-trimethoxybenzoyl)amino]benzoate	COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC	3.0	1712580	COCONUT:(CNP0360259);PubChem:(1712580);SuperNatural:(SN00051707);ZINC bio:(ZINC02023914)	3153922	406.15038	680.153125	8111_sirius_8629	8629
-6621	1	7	1	1	0.17166011889459967	-57.43932893215468	0.9999999999999999	171.51892164000805	C40H54O3	[M + H]+	USOIUYXBYYVLLZ	InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3	null	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C	9.69999981	12312948;101176786;101206558;134771507	COCONUT:(CNP0167879);KNApSAcK:(23239);Natural Products:(UNPD53711 UNPD115608 UNPD176907 UNPD45573 UNPD159343);Training Set;PubChem:(12312948 101176786 101206558 134771507)	2146322	583.41526	982.866640625	12470_sirius_13416	13416
-6622	1	1	1	1	0.17165891435964176	-297.2019301797632	0.9999999999999999	56.63191413627629	C23H33NO3	[M + H]+	OVKSHCIVDWZSJD	InChI=1S/C23H33NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21,26H,6,8-13H2,1-4H3	20-(Hydroxyimino)pregna-5,16-dien-3-yl acetate	CC(=NO)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	4.80000019	90952;99458;7516289;7061023;7088486;5378761;5484383;6538701;9568809;9691490;10970723;11875486;11907321;11907322;11911334;16395933;51399179;71775191;91873438;102585738;124870605;124900475;124900477;124225835;126506605;124304212;124304213;131706228;133634296;131842302;134688935;138108124	NORMAN:(NS00049310);COCONUT:(CNP0362632);PubChem:(90952 99458 7516289 7061023 7088486 5378761 5484383 6538701 9568809 9691490 10970723 11875486 11907321 11907322 11911334 16395933 51399179 71775191 91873438 102585738 124870605 124900475 124900477 124225835 126506605 124304212 124304213 131706228 133634296 131842302 134688935 138108124);SuperNatural:(SN00074882 SN00074760 SN00074759 SN00074883);ZINC bio:(ZINC05132374 ZINC05132375 ZINC05381363 ZINC05381365 ZINC12656771 ZINC12656775);PubChem class - safety and toxic	70524930	372.25401	487.25302429199223	4358_sirius_4520	4520
-6623	1	1	3	3	0.17165468765750383	-39.87223618864696	0.9999999999999999	118.11324819919164	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17977	586.0595570111275	6114_sirius_6444	6444
-6624	1	1	1	1	0.1716480021351515	-328.66801428606436	0.9999999999999999	85.92126147242148	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17575	758.5572802734375	9467_sirius_10126	10126
-6625	1	2	1	1	0.17161760749986066	-465.3513043432704	0.9999999999999999	40.75750146425589	C44H50N2O8	[M + H]+	XFGSWXHDUQWLTD	InChI=1S/C44H50N2O8/c1-26(2)5-4-18-54-42-25-31(24-40(51)44(42)52)29-8-11-34-33-12-10-32(47)22-30(33)9-13-36(34)46-43-21-28(16-17-45-43)19-35(39(50)23-29)37(48)14-6-27-7-15-38(49)41(20-27)53-3/h7,9-10,12-13,15-17,20-22,24-26,29,35,37,47-49,51-52H,4-6,8,11,14,18-19,23H2,1-3H3,(H,45,46)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)C2CCC3=C(C=CC4=C3C=CC(=C4)O)NC5=NC=CC(=C5)CC(C(=O)C2)C(CCC6=CC(=C(C=C6)O)OC)O	9.08220673	""	COCONUT:(CNP0089643 CNP0187072);SuperNatural:(SN00175912)	3145728	735.3649	872.1425	10860_sirius_11632	11632
-6626	1	1	1	2	0.17156499328776742	-413.61982867081804	0.9999999999999999	138.31378018402876	C14H13NO8	[M + H]+	OOVRYNHDVUOGIE	InChI=1S/C14H13NO8/c16-6-5-14(13(21)22,23-8-17)7-11(18)15-10-3-1-9(2-4-10)12(19)20/h1-4,6,8H,5,7H2,(H,15,18)(H,19,20)(H,21,22)	4-[(3-carboxy-3-formyloxy-5-oxopentanoyl)amino]benzoic acid	C1=CC(=CC=C1C(=O)O)NC(=O)CC(CC=O)(C(=O)O)OC=O	-0.699999988	3066430	PubChem:(3066430);PubChem class - safety and toxic	67108866	324.07192	90.9341512680889	538_sirius_549	549
-6627	1	1	1	1	0.17155390714869953	-163.97054732714102	0.9999999999999999	38.45079875830247	C23H28O7	[M + Na]+	OGTJJRNJLHLKFF	InChI=1S/C23H28O7/c1-24-11-16-17(12-25-2)23(15-6-8-19-21(10-15)29-13-28-19)30-22(16)14-5-7-18(26-3)20(9-14)27-4/h5-10,16-17,22-23H,11-13H2,1-4H3	5-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole	COCC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)COC	2.9000001	10549813;11339026;44127809;101740591;101432617;101477396;101477397;101477398;134865785	COCONUT:(CNP0217344);KNApSAcK:(37991);Natural Products:(UNPD59424);PubChem:(10549813 11339026 44127809 101740591 101432617 101477396 101477397 101477398 134865785);SuperNatural:(SN00266784)	3178514	439.17333	591.4649999999999	6277_sirius_6619	6619
-6628	1	1	1	1	0.17150291238968388	-86.36489668055154	0.9999999999999999	87.36911187329584	C14H22O9	[M + H3N + H]+	IXQWGAVVNQRNNI	InChI=1S/C14H22O9/c1-7(15)20-6-10-11(21-8(2)16)12(18-4)13(22-9(3)17)14(19-5)23-10/h10-14H,6H2,1-5H3	[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4,6-dimethoxyoxan-2-yl]methyl acetate	CC(=O)OCC1C(C(C(C(O1)OC)OC(=O)C)OC)OC(=O)C	-0.559641778	22212847;70406106	COCONUT:(CNP0153121);Natural Products:(UNPD178673);PubChem:(22212847 70406106);SuperNatural:(SN00350138)	3178498	352.16071	267.7287109375	1554_sirius_1594	1594
-6629	1	1	2	2	0.17148666762807013	-53.54530624834441	0.9999999999999999	152.56140549263952	C15H26O2	[M - H2O + H]+	KSMZUKWIDPCGBS	InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-12,16H,5-9H2,1-4H3	Spectrum_000708	CC1(CC2C1CCC3(C(CCC2(O3)C)O)C)C	2.79999995	5176389;10823865	COCONUT:(CNP0337432);PubChem:(5176389 10823865);SuperNatural:(SN00220568);additional;Training Set;PubMed	3686466	221.19042	758.1746874999999	9471_sirius_10131	10131
-6630	1	1	1	2	0.17145948072357997	-496.17209388793435	0.9793969849246232	25.67003701222052	C31H31NO6	[M + H]+	DUHGKWRHNFJXPS	InChI=1S/C31H31NO6/c1-22-26-17-16-25(20-28(26)38-30(34)27(22)19-23-11-5-2-6-12-23)37-29(33)15-9-4-10-18-32-31(35)36-21-24-13-7-3-8-14-24/h2-3,5-8,11-14,16-17,20H,4,9-10,15,18-19,21H2,1H3,(H,32,35)	(3-benzyl-4-methyl-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCNC(=O)OCC3=CC=CC=C3)CC4=CC=CC=C4	5.69999981	4313248	COCONUT:(CNP0225075);PubChem:(4313248);SuperNatural:(SN00083860);ZINC bio:(ZINC09034002)	3153922	514.22359	518.0956249999999	4818_sirius_5019	5019
-6631	1	1	1	1	0.17145761972802018	-85.2777859743247	0.9999999999999999	70.11411394860959	C18H21NO3	[M + H]+	HTSOYRHMEMWMRT	InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3	1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O	3.0	21817819	COCONUT:(CNP0122390);Natural Products:(UNPD220093 UNPD49278);PubChem:(21817819);SuperNatural:(SN00373820);PubMed;KEGG Mine	8593113154	300.15974	216.59563262939452	978_sirius_1005	1005
-6632	1	2	1	1	0.1713912284939256	-319.3781761992446	0.15929648241206032	9.70341034718389	C25H28N4O3	[M + K]+	ATLYGFRYSRSZPB	InChI=1S/C25H28N4O3/c30-23(15-28-9-1-2-10-28)26-17-5-7-19-20-8-6-18(14-22(20)25(32)21(19)13-17)27-24(31)16-29-11-3-4-12-29/h5-8,13-14H,1-4,9-12,15-16H2,(H,26,30)(H,27,31)	2,7-Bis((pyrrolidino)acetamido)fluoren-9-one	C1CCN(C1)CC(=O)NC2=CC3=C(C=C2)C4=C(C3=O)C=C(C=C4)NC(=O)CN5CCCC5	2.5	188229	MeSH:(188229);PubChem:(188229);PubMed	70	471.17833	709.85	8673_sirius_9249	9249
-6633	1	1	1	1	0.17136343597740156	-187.15851395049472	0.9999999999999999	77.0169976370964	C14H19NO3	[M + H]+	MPNVSKLDSKNFBT	InChI=1S/C14H19NO3/c1-3-4-9-18-13-7-5-12(10-11(13)2)6-8-14(16)15-17/h5-8,10,17H,3-4,9H2,1-2H3,(H,15,16)	4-Butoxy-3-methylcinnamohydroxamic acid	CCCCOC1=C(C=C(C=C1)C=CC(=O)NO)C	2.70000005	33373;6433963	PubChem:(33373 6433963);PubChem class - safety and toxic	67108866	250.14333	442.61955350898205	3816_sirius_3941	3941
-6634	1	1	1	1	0.17130382815634554	-122.45035596820341	0.9999999999999999	112.33320770171365	C18H21NO3	[M + H]+	XIEZJSPLHXEHSK	InChI=1S/C18H21NO3/c1-21-14-5-3-12(4-6-14)9-16-15-11-17(20)18(22-2)10-13(15)7-8-19-16/h3-6,10-11,16,19-20H,7-9H2,1-2H3	12-O-methylcoclaurine	COC1=CC=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O	2.9000001	487554;10424830;24944443	COCONUT:(CNP0035054 CNP0200213);KNApSAcK:(34979);Natural Products:(UNPD21455 UNPD190500);PubChem:(487554 10424830 24944443);SuperNatural:(SN00339000 SN00355341 SN00132022 SN00132023);ZINC bio:(ZINC06484333 ZINC06484346);PubMed;KEGG Mine	8593121362	300.16029	259.38875	1431_sirius_1469	1469
-6635	1	1	1	1	0.1712851676063006	-386.2266077838614	0.9999999999999999	49.61627008491268	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.29092	738.5225	9195_sirius_9824	9824
-6636	1	1	1	1	0.17120999638653187	-67.94534645113168	0.9999999999999999	216.973720855921	C13H20O2	[M + H]+	GSTVTHMQXVKNQF	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3	3-Oxo-7,8-dihydro-.alpha.-ionone	CC1=CC(=O)CC(C1CCC(=O)C)(C)C	1.39999998	592057	NORMAN:(NS00060559);COCONUT:(CNP0205660);KNApSAcK:(48295);Natural Products:(UNPD104658);PubChem:(592057);SuperNatural:(SN00376682);YMDB Mine	34363179026	209.15395	346.2628125	2698_sirius_2778	2778
-6637	1	2	1	1	0.17115998157480478	-436.0710563808381	0.9999999999999999	35.53351740210372	C35H40N2O7	[M + H]+	MVQMGUPZGUUZKA	InChI=1S/C35H40N2O7/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-30(39)33(34(41)32(26)35(42)44-23)29(25-11-13-28(43-2)14-12-25)22-31(40)37-20-17-24-15-18-36-19-16-24/h4,8,11-16,18-19,21,23,29,39,41H,3,5-7,9-10,17,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=NC=C3)C4=CC=C(C=C4)OC)O	5.4000001	135640114	PubChem:(135640114);COCONUT:(CNP0244209)	2097154	601.2917	648.74630859375	7458_sirius_7908	7908
-6638	1	1	1	1	0.17115320859247043	-33.99267599958285	0.9999999999999999	21.684046870541042	C19H30O8	[M + Na]+	SWYRVCGNMNAFEK	InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3	Roseoside	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C	-1.0	6325925;9930064;11165077;13857517;10317980;21630887;23757167;44570408;73815023;101020610;101993230;129316932;132587006;133561811;133562826;133568293	HMDB:(29772);SuperNatural:(SN00273685 SN00326418 SN00347778 SN00028365 SN00282195 SN00372413 SN00230019 SN00161976 SN00143688 SN00028366 SN00286373);ZINC bio:(ZINC31154891 ZINC31154896);additional;MeSH:(9930064 10317980 13857517 73815023 129316932 133561811 133562826);PubMed;COCONUT:(CNP0241893);KNApSAcK:(29328);Natural Products:(UNPD136770 UNPD133935 UNPD66311 UNPD110633 UNPD226674 UNPD6255 UNPD218317 UNPD17220 UNPD214197 UNPD52234 UNPD166371 UNPD9182 UNPD83267 UNPD212013 UNPD10450);PubChem:(6325925 9930064 11165077 13857517 10317980 21630887 23757167 44570408 73815023 101020610 101993230 129316932 132587006 133561811 133562826 133568293);CHEBI:(139452);PubChem class - bio and metabolites;Training Set	20504702	409.18371	263.4930225514287	1505_sirius_1543	1543
-6639	1	1	1	1	0.1710633769046435	-169.23043796020863	0.9999999999999999	207.24799373131424	C9H17O2P	[M + Na]+	AAIICOIERHMMDW	InChI=1S/C9H17O2P/c1-5-7-12(10,8-6-2)11-9(3)4/h5-6,9H,1-2,7-8H2,3-4H3	2-bis(prop-2-enyl)phosphoryloxypropane	CC(C)OP(=O)(CC=C)CC=C	1.5	120310	PubChem:(120310);PubChem class - safety and toxic	67108866	211.08581	577.8625000000001	5973_sirius_6287	6287
-6640	1	1	1	1	0.1710593882578232	-145.71639861448838	0.9999999999999999	149.9520189100785	C14H16O2	[M + H3N + H]+	GHGVTAIZSIEPAE	InChI=1S/C14H16O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1,3,5,7,10,12,15-16H,9,11,13-14H2	null	C(CC=CC=CC#CC#CC=CCO)CO	2.0999999	101416715	COCONUT:(CNP0295561);Natural Products:(UNPD16565);PubChem:(101416715)	2129922	234.14908	259.50503860473634	1437_sirius_1475	1475
-6641	1	1	1	1	0.17099915116109515	-219.77734898907892	0.9999999999999999	78.2416165565282	C17H21NO4	[M + H]+	APIXMWJMJACVBU	InChI=1S/C17H21NO4/c1-7-17(2,3)18-15(19)9-8-12-10-13(20-4)16(22-6)14(11-12)21-5/h1,8-11H,2-6H3,(H,18,19)	Abbott-25794	CC(C)(C#C)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	2.20000005	6433800	MeSH:(6433800);PubChem class - safety and toxic;PubChem:(6433800)	67108870	304.15488	592.6800000000001	6292_sirius_6635	6635
-6642	1	1	1	1	0.17094411192949735	-203.72247715916973	0.0020100502512562816	29.96732297658343	C16H11N3O3	[M + K]+	YTVNZOABECTEPK	InChI=1S/C16H11N3O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)18-17-13-7-3-4-8-14(13)19(21)22/h1-10,20H	null	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=C3[N+](=O)[O-])O	4.4000001	80852	PubChem:(80852);NORMAN:(NS00046994)	262146	332.04321	518.3609375000001	4836_sirius_5039	5039
-6643	1	1	1	1	0.17094011363847014	-200.62032557644918	0.9999999999999999	57.07351371445275	C27H44O6	[M + H]+	UTVXHZDIVOXDCI	InChI=1S/C27H44O6/c1-31-27(32-2)15-11-6-4-3-5-9-13-25(14-10-7-8-12-22-28)33-26(30)21-18-23-16-19-24(29)20-17-23/h16-21,25,27-29H,3-15,22H2,1-2H3	null	COC(CCCCCCCCC(CCCCCCO)OC(=O)C=CC1=CC=C(C=C1)O)OC	7.11624765	""	COCONUT:(CNP0155346);Natural Products:(UNPD83190 UNPD154101);SuperNatural:(SN00394812 SN00349690)	3178496	465.32178	697.9837500000001	8418_sirius_8976	8976
-6644	1	2	3	6	0.17089346985935217	-202.84624517126215	0.6015075376884422	83.73174063252769	C15H12N4O10	[M + H]+	IXBVTQBLDYIPSB	InChI=1S/C15H12N4O10/c20-16(21)10-2-4-14(12(8-10)18(24)25)28-6-1-7-29-15-5-3-11(17(22)23)9-13(15)19(26)27/h2-5,8-9H,1,6-7H2	1-[3-(2,4-dinitrophenoxy)propoxy]-2,4-dinitrobenzene	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCCOC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	3.20000005	20551653	PubChem:(20551653);NORMAN:(NS00037723)	262146	409.06139	541.6975	5313_sirius_5552	5552
-6645	1	1	1	1	0.17079212927332954	-437.6714520315722	0.9999999999999999	27.594638162049264	C30H36N2O9	[M + H]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	569.25063	476.0533203125	4219_sirius_4368	4368
-6646	1	2	1	5	0.17070436918363657	-522.434674702507	0.0457286432160804	93.90577312607738	C44H48N4O6	[M + H]+	KPCLOIJFZWLTHB	InChI=1S/C44H48N4O6/c1-2-5-29(49)22-31(51)23-30(50)8-6-27-7-13-40-41(20-27)54-43-37(44(17-19-53-40)15-3-4-16-44)11-12-39(52)33-9-10-34-32(14-18-46-42(34)45)35(33)21-28-24-47-38-26-48(43)25-36(28)38/h7,9-10,13-14,18,20,24-26,29,31,37,39,42-43,46-47,49,51-52H,2-6,8,15-16,21-23,45H2,1H3	null	CCCC(CC(CC(=O)CCC1=CC2=C(C=C1)OC#CC3(CCCC3)C4C#CC(C5=C(CC6=CNC7=CN(C4O2)C=C67)C8=C(C=C5)C(NC=C8)N)O)O)O	6.82795858	""	COCONUT:(CNP0089248)	2097152	729.36388	701.2975	8467_sirius_9026	9026
-6647	1	1	3	3	0.17069111343395152	-54.513344040766455	0.9999999999999999	152.90419273018432	C40H54O4	[M - H2O + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	581.39986	893.8122480773926	11150_sirius_11941	11941
-6648	1	1	1	1	0.1705227603179015	-61.92790706342617	0.9999999999999999	202.7662546322168	C12H14O3	[M + H]+	IUSBVFZKQJGVEP	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3	bmse010051	CC=CC1=CC(=C(C=C1)OC(=O)C)OC	2.73673081	7137;1715136;876160	HMDB:(32348 34135);PubChem class - food;SuperNatural:(SN00155822);ZINC bio:(ZINC12418177);additional;MeSH:(7137 876160 1715136);PubMed;NORMAN:(NS00012700);COCONUT:(CNP0154253);Natural Products:(UNPD17019 UNPD29719);PubChem:(7137 1715136 876160);CHEBI:(86583);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	222093422	207.10196	561.02078125	5675_sirius_5952	5952
-6649	1	1	1	1	0.17051539773685154	-248.61613005306566	0.9999999999999999	83.64185374655838	C29H50N2O2	[M + H]+	JWTWRSVTLZQQAI	InChI=1S/C29H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(32)30-27(25-31-23-18-19-24-31)29(33)26-20-15-14-16-21-26/h14-16,20-21,27,29,33H,2-13,17-19,22-25H2,1H3,(H,30,32)	Hexadecanamide,N-[(1R,2R)-2-hydroxy-2-phenyl-1-(1-pyrrolidinylmethyl)ethyl]-	CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC=CC=C2)O	8.30000019	9868804;9868805;9912030;9933875;101940853	MeSH:(9868804);PubChem:(9868804 9868805 9912030 9933875 101940853);PubMed	70	459.3949	926.2540234375001	11649_sirius_12500	12500
-6650	1	3	1	1	0.1705097255493811	-369.1342233201665	0.9999999999999999	26.746944112844677	C33H43NO9	[M + Na]+	OSEQXWIIKWMXMK	InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3	null	CC(=O)OC12CC(C3CC(C1C3OC(=O)C4=CC=C(C=C4)OC)C56C(CCC7(C5C(C2C6N=C7)OC)COC)OC)OC	1.89999998	101845705	COCONUT:(CNP0396270);Natural Products:(UNPD189030);PubChem:(101845705);SuperNatural:(SN00230853)	3178498	620.28173	717.96125	8884_sirius_9481	9481
-6651	1	2	1	7	0.17041531783868574	-141.45653592577557	0.3889447236180905	83.59820814044706	C20H28O11	[M + H3N + H]+	IJQCJDUCBNKRAY	InChI=1S/C20H28O11/c1-2-3-10-4-5-11(22)12(6-10)30-18-16(25)15(24)14(23)13(31-18)7-28-19-17(26)20(27,8-21)9-29-19/h2,4-6,13-19,21-27H,1,3,7-9H2	Manglieside B	C=CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O	-1.29999995	25111341	COCONUT:(CNP0119930);KNApSAcK:(30717);Natural Products:(UNPD47061);PubChem:(25111341);SuperNatural:(SN00247792);PubMed	3178578	462.1979	318.0075	2307_sirius_2374	2374
-6652	1	3	1	4	0.17038152679695784	-140.31152910346825	0.011055276381909547	37.75090302340631	C18H38O10	[M + Na]+	YZUUTMGDONTGTN	InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2	Epitope ID:159256	C(COCCOCCOCCOCCOCCOCCOCCOCCO)O	-2.29999995	4867	NORMAN:(NS00010525);COCONUT:(CNP0284164);PubChem:(4867);CHEBI:(39784);Maconda:(CON00076);additional;PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;PubMed;KEGG Mine	8676721762	437.23703	520.0125	4857_sirius_5061	5061
-6653	1	1	1	1	0.17035466459753798	-440.30513348496737	0.0	22.490071732233748	C21H36N6O4	[M + H]+	DGXABRYRBZDLLE	InChI=1S/C21H36N6O4/c1-12(2)10-15(25-19(29)17(22)14-8-9-24-21(23)27-14)18(28)26-16(20(30)31)11-13-6-4-3-5-7-13/h3-7,12,14-17,20-21,24,27,30-31H,8-11,22-23H2,1-2H3,(H,25,29)(H,26,28)	null	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(O)O)NC(=O)C(C2CCNC(N2)N)N	-0.800000012	134821726	PubChem:(134821726);PubChem class - bio and metabolites	16777218	437.28599	947.46	11966_sirius_12848	12848
-6654	1	1	1	1	0.17035181601791746	-212.75003390528676	0.9999999999999999	223.42004335325683	C12H11NO3	[M + H]+	HRBVVSOFSLPAOY	InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3	CBMicro_017528	CCOC(=O)C(=CC1=CC=C(C=C1)O)C#N	1.87135434	1550980;668171;243062	COCONUT:(CNP0099780);PubChem class - safety and toxic;PubChem:(1550980 668171 243062);ZINC bio:(ZINC00028208)	69214210	218.08172	337.5025	2579_sirius_2656	2656
-6655	1	2	1	2	0.17035001173495445	-139.078971539905	0.2944723618090453	18.720216320284443	C11H8N6O2	[M + H]+	IRHWYAMZMVMBJG	InChI=1S/C11H8N6O2/c1-17-10(18)7-9(14-11(17)19)16-15-8(13-7)6-3-2-4-12-5-6/h2-5H,1H3,(H,14,16,19)	Oprea1_583897	CN1C(=O)C2=C(NC1=O)N=NC(=N2)C3=CN=CC=C3	-0.800000012	6239122;6239123	COCONUT:(CNP0198525 CNP0405206);PubChem:(6239122 6239123);SuperNatural:(SN00093060);ZINC bio:(ZINC18240650)	3153922	257.07741	585.73	6126_sirius_6458	6458
-6656	1	1	1	1	0.17034143857185835	-103.76464363965103	0.9999999999999999	32.29005877940352	C21H30O9	[M + Na]+	FGMYBAKQNRBSIM	InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)29-15)5-3-12(4-6-14(10)23)9-28-21-19(26)18(25)17(24)16(8-22)30-21/h4,7,13-19,21-26H,2-3,5-6,8-9H2,1H3	null	CC1=CC2C(CCC(=CCC1O)COC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O2	0.115348436	""	COCONUT:(CNP0201839);Natural Products:(UNPD29359);SuperNatural:(SN00363081)	3178496	449.17882	325.8652667236328	2437_sirius_2509	2509
-6657	1	1	1	1	0.17031590389911389	-150.4616567685114	0.9999999999999999	37.59854891500371	C18H19NO3	[M + Na]+	GEQMEJLRHPYTTC	InChI=1S/C18H19NO3/c20-18(8-4-7-14-5-2-1-3-6-14)19-12-15-9-10-16-17(11-15)22-13-21-16/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,19,20)	Oprea1_868902	C1OC2=C(O1)C=C(C=C2)CNC(=O)CCCC3=CC=CC=C3	3.6727879	822484	COCONUT:(CNP0150389);PubChem:(822484);SuperNatural:(SN00044946);PubMed;ZINC bio:(ZINC00339819)	3153986	320.12621	639.6655926116803	7274_sirius_7712	7712
-6658	1	1	1	1	0.17030283830982246	-202.1081000794297	0.9999999999999999	64.8580774026053	C12H13NO4	[M + H]+	PNKJMWWGWBCNQL	InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3	ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate	CCOC(=O)CN1C(=O)COC2=CC=CC=C21	1.29999995	3155598	PubChem:(3155598);PubChem class - bio and metabolites	16777218	236.09214	98.61747523050458	556_sirius_567	567
-6659	1	1	1	1	0.17026976300649907	-220.48010892752708	0.9999999999999999	34.092675646025	C22H20N2O3	[M + H]+	QAOGESVIJUVWDN	InChI=1S/C22H20N2O3/c1-27-18-7-8-20-19(13-18)17(14-23-20)11-16-12-21(25)24(22(16)26)10-9-15-5-3-2-4-6-15/h2-8,11,13-14,23H,9-10,12H2,1H3	null	COC1=CC2=C(C=C1)NC=C2C=C3CC(=O)N(C3=O)CCC4=CC=CC=C4	3.29999995	52905661;71963685	COCONUT:(CNP0391579);PubChem:(52905661 71963685);ZINC bio:(ZINC62001853)	2105346	361.15505	626.92359375	6995_sirius_7400	7400
-6660	1	1	1	1	0.1702459179626857	-117.87102843201639	0.9999999999999999	123.2197696365013	C20H20O4	[M + H]+	TVUGLERLRIQATC	InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3	licoagrochalcone A	CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C	5.0999999	11099375;66751582	COCONUT:(CNP0181372);HMDB:(32671);KNApSAcK:(14456);Natural Products:(UNPD156740 UNPD226597);PubChem:(11099375 66751582);SuperNatural:(SN00352567);PubChem class - bio and metabolites;PubMed	19955802	325.14394	573.1803124999999	5863_sirius_6160	6160
-6661	1	1	3	3	0.1702427623226708	-63.220600354764265	0.9999999999999999	76.34787590747266	C21H20O12	[M - H2O + H]+	FITRQRCSDNAXJJ	InChI=1S/C21H20O12/c22-5-11-14(27)16(29)18(31)21(32-11)13-10(26)4-9(25)12-15(28)17(30)19(33-20(12)13)6-1-2-7(23)8(24)3-6/h1-4,11,14,16,18,21-27,29-31H,5H2	null	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	-0.300000012	101232535	COCONUT:(CNP0142203);Natural Products:(UNPD189448);PubChem:(101232535);SuperNatural:(SN00284002);KEGG Mine	8593113090	447.0934	279.79162109375	1712_sirius_1756	1756
-6662	1	1	2	2	0.1702068183947609	-179.4272263508765	0.9999999999999999	91.65602099470068	C14H13NO3	[M + H]+	AOTGWRVCPVLSPA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)	Oprea1_042911	COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O	2.77957225	202918;4170873	PubChem class - safety and toxic;PubChem:(202918 4170873);PubMed	67108930	244.09702	585.4470877838135	6130_sirius_6462	6462
-6663	1	1	2	2	0.17019224352165008	-63.08676439723027	0.9999999999999999	174.3769636259617	C15H26O3	[M - H2O + H]+	JTTQYAGQVRHCNH	InChI=1S/C15H26O3/c1-9-5-8-14(17)13(4)7-6-10(12(2,3)16)15(14,18)11(9)13/h9-11,16-18H,5-8H2,1-4H3	null	CC1CCC2(C3(C1C2(C(CC3)C(C)(C)O)O)C)O	1.79999995	101876352	COCONUT:(CNP0213388);Natural Products:(UNPD226226);PubChem:(101876352)	2129922	237.18522	796.3025	9918_sirius_10621	10621
-6664	1	1	1	1	0.1701905844285203	-118.42772615272392	0.9999999999999999	9.337598387594142	C19H23NO4	[M + Na]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	352.15244	569.65734375	5791_sirius_6084	6084
-6665	1	1	1	1	0.17013884357542905	-318.0994113783078	0.9949748743718592	42.2089304922895	C22H27NO10	[M + H]+	BPVDJXUNJWJXMH	InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3	2-(4-Methoxybenzylidene)imino-2-deoxy-1,3,4,6-Tetra-O-acetyl-|A-D-glucopyranose	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C	1.10000002	238135;2825774;13192068;26917452;26917453;27817516;27836450;29983011;40493473;40493474;40493475;45039720;59491156;68397203;71771835;70841886;70841890;90049666;90359620;93090119;98099466;98099467;98099469;124763875;131708288	COCONUT:(CNP0370589);PubChem:(238135 2825774 13192068 26917452 26917453 27817516 27836450 29983011 40493473 40493474 40493475 45039720 59491156 68397203 71771835 70841886 70841890 90049666 90359620 93090119 98099466 98099467 98099469 124763875 131708288);SuperNatural:(SN00085723);ZINC bio:(ZINC12367768)	3153922	466.17158	257.08625	1404_sirius_1439	1439
-6666	1	1	3	3	0.17012311089605409	-638.721534760915	0.9954773869346734	44.235117147915894	C38H36N2O11	[M + H]+	HAWBCBZGKXODOD	InChI=1S/C38H36N2O11/c1-18-34(45)38(47,48)35(46)37(49-18)51-28-17-26-30(32(43)25(28)16-21-9-6-10-22(15-21)36(39)40)31(42)24-13-14-27(50-19(2)41)23(29(24)33(26)44)12-11-20-7-4-3-5-8-20/h3-15,17-18,34-37,43,45-48H,16,39-40H2,1-2H3/p+1	null	CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)C(=O)C4=C(C3=O)C=CC(=C4C=CC5=CC=CC=C5)OC(=O)C)O)CC6=CC(=CC=C6)C([NH3+])N)O)(O)O)O	0.0	""	COCONUT:(CNP0061821 CNP0088670);SuperNatural:(SN00173689)	3145728	697.2403	362.962578125	2920_sirius_3005	3005
-6667	1	1	1	1	0.17011811524521028	-61.455594822330255	0.0	7.333378165249487	C18H30O16	[M + H3N + H]+	NDHWVPLSWYRBNC	InChI=1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)	beta-Fabatriose	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3O)C(=O)O)O)O)CO)O)O)O)O)O	-5.0	443615;10929211;91846405;91849919;91853460;91858292;91860339;91862917	COCONUT:(CNP0049200);KEGG:(C12082);PubChem:(443615 10929211 91846405 91849919 91853460 91858292 91860339 91862917);SuperNatural:(SN00214032);CHEBI:(29712)	3146018	520.18804	60.88250000000001	151_sirius_159	159
-6668	1	1	1	1	0.17009301858793877	-335.66364473514545	0.009045226130653268	11.015022244754302	C34H40N2O6	[M + Na]+	HWIVJZAKSPXJMJ	InChI=1S/C34H40N2O6/c1-6-35(7-2)18-19-36-31(25-14-17-28(41-8-3)29(21-25)40-5)30(33(38)34(36)39)32(37)27-16-15-26(20-23(27)4)42-22-24-12-10-9-11-13-24/h9-17,20-21,31,37H,6-8,18-19,22H2,1-5H3	1-(2-diethylaminoethyl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)OCC)OC	5.9000001	4018296;3737178;5908753;5988294;5988295;97958533;97958534;98378473;98378474	PubChem:(4018296 3737178 5908753 5988294 5988295 97958533 97958534 98378473 98378474);PubChem class - safety and toxic	67108866	595.27893	761.9403125	9519_sirius_10180	10180
-6669	1	1	1	1	0.17007527812617765	-288.0613728015693	0.9999999999999999	105.92891497662671	C21H39NO7	[M + H]+	UKUPHONHODZPDA	InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-13,15,22H2,1H3,(H,28,29)	Sphingofungin E	CCCCCCC(=O)CCCCCCC=CC(C(C(C(CO)(C(=O)O)N)O)O)O	-1.29999995	6439482;11750429;38357082;102431396;132570343	COCONUT:(CNP0276981);KNApSAcK:(16771);Natural Products:(UNPD42750);PubChem:(6439482 11750429 38357082 102431396 132570343);SuperNatural:(SN00029480);ZINC bio:(ZINC31163788);MeSH:(6439482 11750429);PubMed;KEGG Mine	8593121366	418.28074	354.49067382812495	2807_sirius_2890	2890
-6670	1	1	1	1	0.1700263754014475	-481.9775845721338	0.9999999999999999	35.17980312010073	C28H37N7O7	[M + Na]+	KAGLSIMCIJOPKS	InChI=1S/C28H37N7O7/c1-16(2)13-23(28(40)34-26(38)17(3)30-14-19-9-11-20(12-10-19)35(41)42)33-24(36)15-31-25(37)18(4)32-27(39)21-7-5-6-8-22(21)29/h5-12,16-18,23,30H,13-15,29H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)(H,34,38,40)	Aaglan	CC(C)CC(C(=O)NC(=O)C(C)NCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)C(C)NC(=O)C2=CC=CC=C2N	2.29999995	44144557	MeSH:(44144557);PubChem:(44144557);PubMed	70	606.26637	709.5174999999999	8662_sirius_9238	9238
-6671	1	1	1	1	0.1699814149327413	-122.19895580913926	0.9999999999999999	97.25566814551608	C19H30O10	[M + H]+	SBEAYYBOUQWTHI	InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2	null	C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4	-1.22170246	""	COCONUT:(CNP0101278)	2097152	419.19194	404.99375	3388_sirius_3499	3499
-6672	1	1	1	1	0.16990248084157064	-236.5778273199549	0.9999999999999999	99.54825289079203	C20H21NO3	[M + H]+	KQYSIFIPXCMPLJ	InChI=1S/C20H21NO3/c22-19(21-13-5-2-6-14-21)15-24-18-11-9-17(10-12-18)20(23)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2	Piperidine, 1-((4-benzoylphenoxy)acetyl)-	C1CCN(CC1)C(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3	3.84569335	3038920	PubChem:(3038920);PubChem class - safety and toxic	67108866	324.16016	654.9832958984375	7547_sirius_8001	8001
-6673	1	1	1	1	0.16982981256951185	-146.54650040372513	0.9999999999999999	73.34025258554253	C17H27N	[M + H]+	LEMNXGGNIKMILQ	InChI=1S/C17H27N/c1-12(2)15-6-7-17(4)10-14(11-18-5)8-13(3)16(17)9-15/h8,15,18H,1,6-7,9-11H2,2-5H3/p+1	null	CC1=C2CC(CCC2(CC(=C1)C[NH2+]C)C)C(=C)C	0.0	""	COCONUT:(CNP0029144 CNP0099502);SuperNatural:(SN00171165)	3145728	246.22219	506.9175	4628_sirius_4815	4815
-6674	1	1	1	1	0.16981596948410244	-283.59300324847914	0.9999999999999999	110.02831791891253	C21H23NO5	[M + H]+	ALMMCXXVSJOUML	InChI=1S/C21H23NO5/c23-19(14-24-16-9-5-2-6-10-16)22-17-12-26-21-18(13-27-20(17)21)25-11-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2,(H,22,23)	null	C1C(C2C(O1)C(CO2)OCC3=CC=CC=C3)NC(=O)COC4=CC=CC=C4	2.0999999	40481376	COCONUT:(CNP0269970);PubChem:(40481376);SuperNatural:(SN00010297);ZINC bio:(ZINC04260417)	3153922	370.16558	589.2752148437501	6242_sirius_6580	6580
-6675	1	1	1	1	0.1698128331405852	-80.39666756688227	0.9999999999999999	155.3719150501757	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41016	976.4625000000001	12422_sirius_13355	13355
-6676	1	1	1	1	0.16978440075339038	-327.7581382002504	0.993467336683417	46.40037346388912	C29H25NO5	[M + H]+	WVPSPPUZWZTNKZ	InChI=1S/C29H25NO5/c1-34-26-15-14-20(16-27(26)35-2)25(31)17-29(33)23-12-5-6-13-24(23)30(28(29)32)18-21-10-7-9-19-8-3-4-11-22(19)21/h3-16,33H,17-18H2,1-2H3	Oprea1_732927	COC1=C(C=C(C=C1)C(=O)CC2(C3=CC=CC=C3N(C2=O)CC4=CC=CC5=CC=CC=C54)O)OC	4.80000019	1321114;1321115;2915602	COCONUT:(CNP0395906);Training Set;PubChem:(1321114 1321115 2915602);PubMed	2113602	468.18132	787.5825	9838_sirius_10532	10532
-6677	1	1	1	1	0.16974070026761479	-173.45109016041587	0.9999999999999999	157.76317689466725	C22H22O6	[M + H]+	NMGLQCVYIGZBEB	InChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-18(10-15)28-21(22(16)23)9-14-8-19(25-4)20(26-5)11-17(14)24-3/h6-11H,1,12H2,2-5H3	(Z)-6-((2-methylallyl)oxy)-2-(2,4,5-trimethoxybenzylidene)benzofuran-3(2H)-one	CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3OC)OC)OC)O2	4.80000019	1762084;3830880	COCONUT:(CNP0380144);PubChem:(1762084 3830880);SuperNatural:(SN00087571);ZINC bio:(ZINC12862177)	3153922	383.1497	710.1209765625	8694_sirius_9272	9272
-6678	1	1	1	1	0.16973150265060793	-140.37003692853446	0.9999999999999999	25.43935951218372	C23H28O7	[M + Na]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	439.17351	661.3425	7609_sirius_8064	8064
-6679	1	1	1	1	0.1697260186433875	-10.507565217870429	0.9984924623115576	14.817476586962691	C33H56O14	[M + Na]+	MPSGDHOYFIUPSO	InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3	[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	1.20000005	11628947;10349562;45782905;90470093;101518158;100981376;131753022;139291966	COCONUT:(CNP0283494);HMDB:(41093);Natural Products:(UNPD132332 UNPD170703);PubChem:(11628947 10349562 45782905 90470093 101518158 100981376 131753022 139291966);SuperNatural:(SN00366003 SN00039588 SN00231186);CHEBI:(139423);ZINC bio:(ZINC67902528);PubChem class - bio and metabolites;MeSH:(10349562 131753022);Training Set;PubMed	19980398	699.35698	664.7976025390626	7688_sirius_8153	8153
-6680	1	1	1	1	0.16963386663169105	-215.2257344806079	0.9999999999999999	44.26466124872391	C28H34O6	[M + Na]+	VOUDTVRGPAGHGA	InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3	Deoxygedunin	CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)OC(C4(CC3)C)C5=COC=C5)C)C)(C)C	4.5999999	328942;6708508;16757978;23241800;59226795;59707376;76336791	COCONUT:(CNP0287386);PubChem:(328942 6708508 16757978 23241800 59226795 59707376 76336791);SuperNatural:(SN00006407 SN00220495 SN00006405 SN00006406 SN00006404);CHEBI:(93830);ZINC bio:(ZINC03978293 ZINC03978294 ZINC03978295 ZINC03978296);additional;MeSH:(328942 6708508 23241800);PubMed	3678310	489.22531	934.64734375	11769_sirius_12629	12629
-6681	1	1	1	5	0.16961585777282698	-149.33219997892485	0.6814070351758794	32.521811920143136	C23H24O9	[M + H]+	PDQAOYGENRRPQO	InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3	5-Methoxypodophyllotoxin	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)O	2.65960979	3035544;10094984;14583609;14583611	COCONUT:(CNP0164233);KNApSAcK:(654);Natural Products:(UNPD150613 UNPD198225 UNPD55541 UNPD111747);PubChem:(3035544 10094984 14583609 14583611);SuperNatural:(SN00357905 SN00325390);PubChem class - bio and metabolites;MeSH:(3035544);Plantcyc:(CPD-8962);PubMed;Biocyc:(CPD-8962);KEGG Mine	8610023510	445.15133	686.8378124999999	8243_sirius_8784	8784
-6682	1	3	1	2	0.16960047860678726	-119.0475086563495	0.9793969849246233	11.673037148291417	C18H18O6	[M + K]+	BBCJQHYOGQEOAA	InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3	Ambcb7625652	COC(=O)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=O)OC	3.13247585	77875	NORMAN:(NS00031092);PubChem:(77875);PubMed	262210	369.07391	643.60765625	7358_sirius_7804	7804
-6683	1	1	3	3	0.16954536400991657	-61.721620870018675	0.9999999999999999	165.11813786546722	C20H24O6	[M - H4O2 + H]+	MHXCIKYXNYCMHY	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3	Lariciresinol	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O	2.4000001	134203;332427;15560084;15560085;10406218;23815394;25203538;56849968;56850102;56850103	SuperNatural:(SN00143295 SN00297835 SN00376063 SN00001863);ZINC bio:(ZINC00900145 ZINC04098820);MeSH:(332427 23815394);Plantcyc:(CPD-8907 CPD-8908);PubMed;COCONUT:(CNP0193057);KNApSAcK:(602);Natural Products:(UNPD171424 UNPD37191 UNPD29649 UNPD43010);PubChem:(134203 332427 15560084 15560085 10406218 23815394 25203538 56849968 56850102 56850103);CHEBI:(67246 67244);PubChem class - bio and metabolites;KEGG:(C20454 C10646);PubChem class - safety and toxic;Biocyc:(CPD-8907 CPD-8908)	87206262	325.14385	535.10625	5170_sirius_5395	5395
-6684	1	1	3	3	0.1695053959987624	-12.748363196481387	0.9999999999999999	80.27014703247183	C21H22O6	[M - H2O + H]+	LEVKKQBBEVGIKN	InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3	Kusunokinin	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC	3.79999995	384876;495973;10714268;10499450;92154432;92469662;92469663	COCONUT:(CNP0269916);KNApSAcK:(34356);Natural Products:(UNPD145169 UNPD19068 UNPD49317);PubChem:(384876 495973 10714268 10499450 92154432 92469662 92469663);SuperNatural:(SN00036405 SN00037066 SN00036128 SN00037067);ZINC bio:(ZINC01645468 ZINC06006751 ZINC14760235 ZINC14760237);MeSH:(384876 495973 92154432);Training Set;PubMed	3203158	353.1386	544.2381338500977	5347_sirius_5588	5588
-6685	1	1	1	1	0.16946490642687914	-79.94968002250236	0.9999999999999999	78.78940948115878	C23H45NO	[M + H]+	CJKAINXGZTZFDV	InChI=1S/C23H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(25)4-2/h4H,2-3,5-22H2,1H3,(H,24,25)	N-Icosylacrylamide	CCCCCCCCCCCCCCCCCCCCNC(=O)C=C	10.0	3017598	PubChem:(3017598);NORMAN:(NS00056180)	262146	352.35769	845.2668281545087	10496_sirius_11239	11239
-6686	1	1	1	1	0.169357050217198	-173.4249303858401	0.9999999999999999	77.06082163906706	C25H45NO2	[M + H]+	OCENGNGWYUBTKD	InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1	Benzyl-dodecyl-bis(2-hydroxypropyl)azanium	CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	6.9000001	103100;98048644;98048646;98048648	PubChem:(103100 98048644 98048646 98048648);NORMAN:(NS00055550)	262146	392.35308	912.4575	11407_sirius_12227	12227
-6687	1	1	1	1	0.1692735964316806	-455.38669981475977	0.9999999999999999	70.09291984721452	C36H44N4O6	[M + H]+	HAQJDPAHYIINDW	InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)	4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid	CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=CC=C3)CNC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	4.80000019	14802519;14802520;14802521;14802522;44354100;44354127;44354128	MeSH:(14802520);PubChem:(14802519 14802520 14802521 14802522 44354100 44354127 44354128);PubMed	70	629.33373	394.77	3270_sirius_3370	3370
-6688	1	1	1	1	0.1692705128667245	-127.58604442156356	0.9999999999999999	50.144774170378625	C16H22O9	[M + H3N + H]+	IOHFXPMLJVIQRA	InChI=1S/C16H22O9/c1-23-10-6-8(3-2-4-17)5-9(19)15(10)25-16-14(22)13(21)12(20)11(7-18)24-16/h2-3,5-6,11-14,16-22H,4,7H2,1H3	null	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CCO	-0.752817214	10043928	COCONUT:(CNP0321669);Natural Products:(UNPD58971 UNPD218324);PubChem:(10043928);SuperNatural:(SN00271484);KEGG Mine	8593113090	376.16105	274.36625000000004	1660_sirius_1702	1702
-6689	1	1	1	1	0.1692281717279444	-127.26382583203196	0.9999999999999999	55.41652955852736	C14H10O3	[M + H]+	INCPELDRPZIEKK	InChI=1S/C14H10O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H	Tolan-3	C1=CC(=CC=C1C#CC2=CC(=CC(=C2)O)O)O	2.9000001	512757	MeSH:(512757);PubChem:(512757);PubMed	70	227.07081	645.6331250000001	7400_sirius_7846	7846
-6690	1	1	3	3	0.16921358919124904	-116.18111608157169	0.9999999999999999	97.91807194086688	C18H18O6	[M - H4O2 + H]+	OQSOTSIYXPYTRE	InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2	3'',3''-Bisdemethylpinoresinol	C1C2C(COC2C3=CC(=C(C=C3)O)O)C(O1)C4=CC(=C(C=C4)O)O	1.60000002	9858697;9923561;23159123;24992964;46881231;53321379	COCONUT:(CNP0114055);Natural Products:(UNPD98270 UNPD222265 UNPD80785);PubChem:(9858697 9923561 23159123 24992964 46881231 53321379);SuperNatural:(SN00328025 SN00381250);CHEBI:(136543);PubMed;Biocyc:(CPD-19801)	3180642	295.09706	385.089375	3155_sirius_3247	3247
-6691	1	1	1	1	0.16918941467741094	-179.0528823040722	0.9999999999999999	122.39083494410914	C12H15NO4	[M + H]+	LRWUDULKXRWXAS	InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)	3-(2-(4-methoxyphenyl)acetamido)propanoic acid	COC1=CC=C(C=C1)CC(=O)NCCC(=O)O	0.600000024	20132289	COCONUT:(CNP0034940 CNP0356046);PubChem:(20132289);SuperNatural:(SN00084805);ZINC bio:(ZINC11891700)	3153922	238.10777	85.39093070030212	531_sirius_542	542
-6692	1	1	1	1	0.16914666017703053	-342.06434547650383	0.9999999999999999	33.8965632102871	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32447	909.49	11364_sirius_12178	12178
-6693	1	1	3	3	0.16911028891246158	-108.62234905846013	0.9999999999999999	69.02697309906121	C14H17NO2	[M + H]+	JYEDISZKFNNREA	InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3	3-(4-Methoxy-phenyl)-1-pyrrolidin-1-yl-propenone	COC1=CC=C(C=C1)C=CC(=O)N2CCCC2	2.53949499	773629;773630	COCONUT:(CNP0169357);Natural Products:(UNPD128199 UNPD18079);PubChem:(773629 773630);SuperNatural:(SN00271142 SN00036072);ZINC bio:(ZINC00258869);additional;Training Set	3727362	232.13344	337.645	2580_sirius_2657	2657
-6694	1	1	1	2	0.16899526659965644	-172.55391315116813	0.8316582914572865	15.6101953589278	C18H29NO9	[M + H]+	FPWLYRFZYMLDCK	InChI=1S/C18H29NO9/c1-9(2)7-25-18-15(19-10(3)20)17(27-13(6)23)16(26-12(5)22)14(28-18)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)	Oprea1_009287	CC(C)COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	0.400000006	3817512;7075043;7429184;7429187;7429190;7429192;23856845;25375355;99844791;99844792;99844793;99844794;124555695;124772149;124772150	COCONUT:(CNP0361207);PubChem:(3817512 7075043 7429184 7429187 7429190 7429192 23856845 25375355 99844791 99844792 99844793 99844794 124555695 124772149 124772150);SuperNatural:(SN00066452);PubMed;ZINC bio:(ZINC04023762)	3153986	404.19252	274.36625000000004	1662_sirius_1704	1704
-6695	1	1	1	5	0.16897331795225545	-410.117214140812	0.4939698492462311	39.055457438120186	C35H34N2O7	[M + H]+	UWNXGZKSIKQKAH	InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)	null	CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O	2.70000005	118434702;118434705;131839624	PubChem:(118434702 118434705 131839624);PubMed;PubChem class - bio and metabolites	16777282	595.24508	583.1400000000001	6082_sirius_6411	6411
-6696	1	1	1	1	0.16892718824541408	-211.6143584134518	0.9999999999999999	49.75660735822189	C25H21NO3	[M + H]+	ADLZPHPRBHKGAS	InChI=1S/C25H21NO3/c1-16-7-6-10-24(17(16)2)29-25(27)21-15-23(18-11-13-19(28-3)14-12-18)26-22-9-5-4-8-20(21)22/h4-15H,1-3H3	Oprea1_107775	CC1=C(C(=CC=C1)OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC)C	6.0	1739332	PubChem class - safety and toxic;PubChem:(1739332);PubMed	67108930	384.16003	364.95375	2939_sirius_3024	3024
-6697	1	1	1	1	0.1688947053810872	-161.49783047439365	0.9999999999999999	161.92721779573864	C19H30O10	[M + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	419.19202	398.859375	3321_sirius_3427	3427
-6698	1	1	1	1	0.16884113281076762	-282.05539377074604	0.9999999999999999	56.6393181283437	C16H25N3O2	[M + H]+	CTHPVGZIOICAFO	InChI=1S/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)	Propionylprocainamide	CCC(=O)NC1=CC=C(C=C1)C(=O)NCCN(CC)CC	2.02562308	197959	NORMAN:(NS00054711);MeSH:(197959);PubChem:(197959);PubMed	262214	292.20262	76.1125	514_sirius_525	525
-6699	1	1	1	1	0.16883319610376404	-273.1689499992033	0.9999999999999999	52.43806509894068	C18H26N2O4	[M + H]+	DGMKFQYCZXERLX	InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)	Binoside	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1	2.4000001	4922;6603906;12803277;38988814;38988815;53314887	SuperNatural:(SN00002715 SN00002714);ZINC bio:(ZINC02033840 ZINC02033841);additional;MeSH:(4922);PubMed;NORMAN:(NS00004778);COCONUT:(CNP0134118 CNP0340810);PubChem:(4922 6603906 12803277 38988814 38988815 53314887);CHEBI:(32058 76267 76266 76268);PubChem class - safety and toxic;Training Set;PubChem class - drug	104620134	335.19706	584.8853125	6110_sirius_6440	6440
-6700	1	1	1	1	0.16873267568181333	-177.14128802880842	0.9999999999999999	57.93817799961665	C16H10N2O4	[M + H]+	ASTICKBBDNPFLV	InChI=1S/C16H10N2O4/c19-16(22-13-8-6-12(7-9-13)18(20)21)15-10-5-11-3-1-2-4-14(11)17-15/h1-10H	4-nitrophenyl 2-quinolinecarboxylate	C1=CC=C2C(=C1)C=CC(=N2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]	3.79999995	301065	PubChem:(301065);PubMed;CHEBI:(115742)	98	295.07177	264.501923828125	1519_sirius_1558	1558
-6701	1	1	1	1	0.16872294963710055	-531.8498144441127	0.9999999999999999	64.14315165703391	C35H40N2O7	[M + H]+	MVQMGUPZGUUZKA	InChI=1S/C35H40N2O7/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-30(39)33(34(41)32(26)35(42)44-23)29(25-11-13-28(43-2)14-12-25)22-31(40)37-20-17-24-15-18-36-19-16-24/h4,8,11-16,18-19,21,23,29,39,41H,3,5-7,9-10,17,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=NC=C3)C4=CC=C(C=C4)OC)O	5.4000001	135640114	PubChem:(135640114);COCONUT:(CNP0244209)	2097154	601.29117	674.68375	7996_sirius_8500	8500
-6702	1	1	1	1	0.16859206655573297	-525.0907075024918	0.9999999999999999	67.5242353825587	C38H47N3O6	[M + H]+	MVALCBJWHXQVCT	InChI=1S/C38H47N3O6/c1-25(42)40-31-16-14-28-23-34(45-2)37(46-3)38(47-4)36(28)29-15-17-32(33(43)24-30(29)31)39-20-10-6-9-13-35(44)41-21-18-27(19-22-41)26-11-7-5-8-12-26/h5,7-8,11-12,15,17,23-24,27,31H,6,9-10,13-14,16,18-22H2,1-4H3,(H,39,43)(H,40,42)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)N4CCC(CC4)C5=CC=CC=C5)OC)OC)OC	5.81702042	75492398	PubChem:(75492398);COCONUT:(CNP0389102)	2097154	642.35482	737.7480622720718	9184_sirius_9813	9813
-6703	1	1	1	1	0.16856934042791194	-41.235332865119254	0.9999999999999999	126.61011547645059	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.1798	872.97375	10875_sirius_11647	11647
-6704	1	1	1	1	0.1685596459359749	-136.62888074293508	0.9999999999999999	135.9666428630557	C21H39NO	[M + H]+	VXMNUDFIHMERAX	InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3	null	CCCCCCCCCCCCCC=CC(=O)N1CCCCC1	7.80000019	53253850	COCONUT:(CNP0191143);Natural Products:(UNPD121801);PubChem:(53253850);SuperNatural:(SN00335782)	3178498	322.31065	983.6431693346738	12525_sirius_13488	13488
-6705	1	1	1	1	0.1685253098317851	-64.45286125010185	0.9999999999999999	156.9507080593421	C22H26O6	[M + H]+	KMIKEENHZISTPD	InChI=1S/C22H26O6/c1-6-7-15-9-18(24-4)22(19(10-15)25-5)28-14(2)8-16-11-17(23-3)21-20(12-16)26-13-27-21/h6,9-12,14H,1,7-8,13H2,2-5H3	null	CC(CC1=CC2=C(C(=C1)OC)OCO2)OC3=C(C=C(C=C3OC)CC=C)OC	5.18606234	""	COCONUT:(CNP0419087);Natural Products:(UNPD16680);SuperNatural:(SN00352603)	3178496	387.18092	689.0689062499999	8271_sirius_8814	8814
-6706	1	1	1	3	0.16851779895277447	-391.66362642756087	0.9407035175879398	61.48625025214403	C20H37N3O13	[M + H]+	PNZHSDXYHOALGS	InChI=1S/C20H37N3O13/c1-6(27)23-13-15(30)17(9(4-25)33-18(13)31)36-20-12(22)14(29)16(10(5-26)34-20)35-19-11(21)8(28)2-7(3-24)32-19/h7-20,24-26,28-31H,2-5,21-22H2,1H3,(H,23,27)	N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4S,6S)-3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(CC(O3)CO)O)N)O)N)O	-7.0	5288376	PubChem:(5288376);PubChem class - bio and metabolites	16777218	528.23816	289.97625	1881_sirius_1930	1930
-6707	1	1	1	1	0.16848516996027416	-400.4802895230201	0.9999999999999999	58.596185755463516	C31H41NO3	[M + H]+	DHEJKONKJWLHGP	InChI=1S/C31H41NO3/c1-7-30(3,4)23-16-18-27(26(21-23)31(5,6)8-2)35-20-12-11-19-32-29(34)25-17-15-22-13-9-10-14-24(22)28(25)33/h9-10,13-18,21,33H,7-8,11-12,19-20H2,1-6H3,(H,32,34)	N-(4-(2,4-Di-tert-pentylphenoxy)butyl)-1-hydroxy-2-naphthamide	CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(C)(C)CC	9.5	122566	PubChem:(122566);NORMAN:(NS00029229)	262146	476.31647	938.7042822408675	11859_sirius_12732	12732
-6708	1	1	3	3	0.16847200926366795	-185.63597380863087	0.9999999999999999	45.445317883353376	C15H15NO4	[M + H]+	RVVATBOPKMFWDB	InChI=1S/C15H15NO4/c1-18-12-5-3-11(4-6-12)16-15(17)20-14-9-7-13(19-2)8-10-14/h3-10H,1-2H3,(H,16,17)	4-methoxyphenyl (4-methoxyphenyl)carbamate	COC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	3.25681376	295171	PubChem:(295171);PubChem class - safety and toxic	67108866	274.10795	439.0134375	3738_sirius_3858	3858
-6709	1	2	1	2	0.16845743927835516	-154.33426146507293	0.9668341708542715	25.268802858593908	C18H37NO8	[M + H]+	ABLRAGJKLQYRRX	InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2	(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol	C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O	-1.39999998	11773821	COCONUT:(CNP0114317);Natural Products:(UNPD4985);PubChem:(11773821);SuperNatural:(SN00299658);PubMed	3178562	396.26006	196.24875	823_sirius_843	843
-6710	1	2	1	10	0.1684557209049068	-571.8625092052529	0.1221105527638191	131.01314002967754	C31H41N5O7	[M + H]+	XCVUOCMQYKSJJR	InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)	Z-Asn-apns-pro-NH-t-but	CC(C)(C)NC(=O)C1CCCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)OCC3=CC=CC=C3)O	1.39999998	65004;469380;471417;15735241;70059470;70075103	COCONUT:(CNP0055141);PubChem:(65004 469380 471417 15735241 70059470 70075103);SuperNatural:(SN00215206);CHEBI:(80005);MeSH:(65004 70075103);KEGG:(C15654);PubMed	3146086	596.31051	680.5262500000001	8147_sirius_8670	8670
-6711	1	2	1	9	0.16838847382500383	-215.50532581443693	0.07035175879396985	5.682366236771843	C27H22N2O4	[M - H2O + Na]+	LKYATCXVAUHHMS	InChI=1S/C27H22N2O4/c30-26(32-24-7-3-1-4-8-24)28-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)29-27(31)33-25-9-5-2-6-10-25/h1-18H,19H2,(H,28,30)(H,29,31)	Oprea1_249195	C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)OC4=CC=CC=C4	6.81820822	66870	NORMAN:(NS00041333);PubChem class - safety and toxic;PubChem:(66870)	67371010	443.1359	710.11875	8692_sirius_9270	9270
-6712	1	1	1	1	0.1682614244871038	-350.42687985124786	0.9999999999999999	39.21530697236832	C24H35NO4	[M + H]+	IPFUINKNWRNDQA	InChI=1S/C24H35NO4/c1-5-12-29-22-13-15(2)20-7-6-19(14-21(20)17(22)4)16(3)23(26)25-10-8-18(9-11-25)24(27)28/h13,16,18-19H,5-12,14H2,1-4H3,(H,27,28)	1-[2-(5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoyl]piperidine-4-carboxylic acid	CCCOC1=C(C2=C(CCC(C2)C(C)C(=O)N3CCC(CC3)C(=O)O)C(=C1)C)C	4.5999999	3505195;7135375;7135376;25227519	COCONUT:(CNP0035714);PubChem:(3505195 7135375 7135376 25227519);SuperNatural:(SN00007895);ZINC bio:(ZINC04222618)	3153922	402.26474	777.1524999999999	9708_sirius_10388	10388
-6713	1	1	1	1	0.16819992909172624	-57.57859960013132	0.9999999999999999	121.15621876405777	C21H22O6	[M + H]+	LEVKKQBBEVGIKN	InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3	Kusunokinin	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC	3.79999995	384876;495973;10714268;10499450;92154432;92469662;92469663	COCONUT:(CNP0269916);KNApSAcK:(34356);Natural Products:(UNPD145169 UNPD19068 UNPD49317);PubChem:(384876 495973 10714268 10499450 92154432 92469662 92469663);SuperNatural:(SN00036405 SN00037066 SN00036128 SN00037067);ZINC bio:(ZINC01645468 ZINC06006751 ZINC14760235 ZINC14760237);MeSH:(384876 495973 92154432);Training Set;PubMed	3203158	371.14912	544.3037092113495	5366_sirius_5607	5607
-6714	1	1	1	1	0.1681747392013333	-501.56288825880813	0.9999999999999999	45.91132372723657	C31H43NO5	[M + H]+	COVBJJPHWQNPOR	InChI=1S/C31H43NO5/c1-3-5-6-7-8-9-10-11-12-13-26(34)36-24-15-14-22-21-25-31(35)17-16-23(33)29-30(31,27(22)28(24)37-29)18-20-32(25)19-4-2/h4,14-15,25,29,35H,2-3,5-13,16-21H2,1H3	[(4aS,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] dodecanoate	CCCCCCCCCCCC(=O)OC1=C2C3=C(CC4C5(C3(CCN4CC=C)C(O2)C(=O)CC5)O)C=C1	6.50306845	3471644;16397612;44206894;97046236;98135535;98135536	COCONUT:(CNP0236408 CNP0289560);PubChem:(3471644 16397612 44206894 97046236 98135535 98135536);SuperNatural:(SN00116412 SN00116411)	3145730	510.32177	890.025	11105_sirius_11891	11891
-6715	1	1	1	1	0.16811895562672813	-186.02150438104124	0.9999999999999999	103.20954871762991	C25H45NO2	[M + H]+	OCENGNGWYUBTKD	InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1	Benzyl-dodecyl-bis(2-hydroxypropyl)azanium	CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	6.9000001	103100;98048644;98048646;98048648	PubChem:(103100 98048644 98048646 98048648);NORMAN:(NS00055550)	262146	392.35278	975.26375	12406_sirius_13339	13339
-6716	1	1	1	1	0.16809310888215911	-221.32074507029262	0.9999999999999999	140.93859934122062	C39H54O7	[M + H3N + H]+	UBXXINDHMLSJFE	InChI=1S/C39H54O7/c1-22-14-17-39(34(44)45)19-18-37(6)25(32(39)23(22)2)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-24-8-11-26(40)27(41)20-24/h8-11,13,20,22-23,28-30,32-33,40-42H,12,14-19,21H2,1-7H3,(H,44,45)	(1R,2S,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)C)C)C2C1C)C)C(=O)O	8.30000019	10651683;10699274;16083171;100918564;100918565	COCONUT:(CNP0212241 CNP0279195);KNApSAcK:(43076);Natural Products:(UNPD46177 UNPD4054 UNPD131765);PubChem:(10651683 10699274 16083171 100918564 100918565);SuperNatural:(SN00340701 SN00178143 SN00304088 SN00370354)	3178514	652.42141	1010.5745312500001	12861_sirius_13874	13874
-6717	1	1	1	1	0.16807252893692326	-39.1334582298732	0.9999999999999999	145.23772767218622	C22H26O7	[M - H2O + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	385.16519	608.9237890625	6591_sirius_6959	6959
-6718	1	1	1	1	0.16807181942675736	-207.52198074475993	0.9999999999999999	85.97725687848504	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26394	897.0510937500001	11182_sirius_11974	11974
-6719	1	1	1	1	0.16804879236127876	-88.26892635327194	0.9999999999999999	55.800732914431016	C12H10O5	[M + H]+	ZEKAXIFHLIITGV	InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)	Oprea1_229870	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)O	1.49878478	342221;4739615	COCONUT:(CNP0057147 CNP0294163);PubChem:(342221 4739615);SuperNatural:(SN00042846);CHEBI:(51666);ZINC bio:(ZINC00056577);additional;PubChem class - bio and metabolites;Training Set;PubMed	20471906	235.06022	917.7725	11491_sirius_12322	12322
-6720	1	2	2	2	0.16801338057487372	-48.17113309082987	0.9999999999999999	117.72880143436525	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41554	916.1665018540621	11450_sirius_12278	12278
-6721	1	1	1	1	0.16795257380041362	-234.50200905300937	0.9999999999999999	47.1742446433491	C27H25NO5	[M + H]+	NBPKBJDLMJFYBF	InChI=1S/C27H25NO5/c1-17(2)32-20-14-12-18(13-15-20)25(29)21(27-28-22-9-5-6-10-23(22)33-27)16-19-8-7-11-24(30-3)26(19)31-4/h5-17H,1-4H3	2-(1,3-benzoxazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one	CC(C)OC1=CC=C(C=C1)C(=O)C(=CC2=C(C(=CC=C2)OC)OC)C3=NC4=CC=CC=C4O3	5.9000001	4221203;6040497;16397854	COCONUT:(CNP0309540);PubChem:(4221203 6040497 16397854);SuperNatural:(SN00082224);ZINC bio:(ZINC08915592)	3153922	444.18107	692.09625	8320_sirius_8869	8869
-6722	1	1	1	1	0.1678504985258458	-205.12911274640396	0.9999999999999999	38.420864552622795	C20H25NO3	[M + K]+	AMCYDDULFHKKTK	InChI=1S/C20H25NO3/c1-2-5-17-6-3-4-7-20(17)24-15-19(23)14-21-13-12-16-8-10-18(22)11-9-16/h2-4,6-11,19,21-23H,1,5,12-15H2	4-Hydroxyphenethylamino-3-(2-allyl)phenoxypropan-2-ol	C=CCC1=CC=CC=C1OCC(CNCCC2=CC=C(C=C2)O)O	3.66147423	194351	MeSH:(194351);PubChem:(194351);PubMed	70	366.14665	697.7746307402849	8405_sirius_8962	8962
-6723	1	1	1	1	0.1677941743690759	-77.35859522648094	0.9999999999999999	54.60438993375787	C22H28O6	[M + Na]+	YRXTUYZHIHAYPF	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3	4-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.30000019	21636107;21770234;51136589;52326161;52326162	COCONUT:(CNP0275203);Natural Products:(UNPD146550);PubChem:(21636107 21770234 51136589 52326161 52326162);SuperNatural:(SN00039456 SN00039453 SN00039455 SN00039454);ZINC bio:(ZINC49601737 ZINC49601738 ZINC49601740 ZINC49601742);Training Set	3203074	411.17834	529.6527026367187	5071_sirius_5289	5289
-6724	1	1	1	1	0.16764971123434574	-314.1878191737387	0.9999999999999999	90.46737899165984	C21H23NO3	[M + H]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	338.17597	737.3767284762487	9178_sirius_9805	9805
-6725	1	1	1	1	0.16763001336212072	-170.6706623477316	0.9999999999999999	124.63887517679524	C21H35NO	[M + H]+	GTSARBWYZALTHO	InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)22-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3,(H,22,23)	N-benzyltetradecanamide	CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	7.30000019	4318910	COCONUT:(CNP0079244);PubChem:(4318910);PubMed	2097218	318.27969	941.9360803702473	11901_sirius_12777	12777
-6726	1	2	1	2	0.16762847928668045	-180.69139705166285	0.04070351758793969	35.28594139387903	C28H58O9	[M + H3N + H]+	YYELLDKEOUKVIQ	InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3	Dodecyloctaglycol	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	3.90903544	123921;11006056	NORMAN:(NS00013821);COCONUT:(CNP0219886);PubChem:(123921 11006056);CHEBI:(41527);PubChem class - bio and metabolites;MeSH:(123921);PubChem class - safety and toxic;PubMed;KEGG Mine	8676180070	556.44273	872.9915281089386	10874_sirius_11646	11646
-6727	1	1	1	1	0.1675695035456928	-558.3216713096691	0.9999999999999999	85.81340089541337	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35465	759.8537697982788	9503_sirius_10164	10164
-6728	1	1	1	1	0.16756056407516304	-341.97778137225157	0.9894472361809047	65.55120285646082	C20H30N6O7	[M + H]+	KZEZYORMOMYIGZ	InChI=1S/C20H30N6O7/c1-13(2)16(24-20(29)33-12-14-8-5-4-6-9-14)17(27)23-15(18(28)32-3)10-7-11-22-19(21)25-26(30)31/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,23,27)(H,24,29)(H3,21,22,25)	methyl N-[(benzyloxy)carbonyl]valyl-(E)-N5-[amino(nitroamino)methylidene]ornithinate	CC(C)C(C(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)OC)NC(=O)OCC1=CC=CC=C1	1.79999995	3844293;16396356;28636265;124577390;135882507;135915677;135915678	COCONUT:(CNP0237362);PubChem:(3844293 16396356 28636265 124577390 135882507 135915677 135915678);SuperNatural:(SN00094530 SN00094529);ZINC bio:(ZINC20111298 ZINC20111300)	3153922	467.22605	694.9325	8360_sirius_8913	8913
-6729	1	1	3	3	0.16754312104615054	-84.82288140014727	0.9999999999999999	153.81545749605192	C40H54O4	[M - H2O + H]+	CNOIXMULOQWVGR	InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3	Halocynthiaxanthin	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC23C(CC(CC2(O3)C)O)(C)C)C)C	8.80000019	6440626;6473796;10908133;11966451;91025802	COCONUT:(CNP0332618);KNApSAcK:(23033);Natural Products:(UNPD97996);PubChem:(6440626 6473796 10908133 11966451 91025802);MeSH:(11966451);Training Set;PubMed	2146390	581.39954	844.380615234375	10480_sirius_11223	11223
-6730	1	1	1	1	0.1675424116181329	-164.2310201257919	0.9999999999999999	63.194646160910075	C25H32O9	[M + Na]+	QQKYKRFSZPVBDT	InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3	null	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.5999999	76317428;86576546	COCONUT:(CNP0079124);PubChem:(76317428 86576546);PubMed	2097218	499.19442	649.62919921875	7474_sirius_7926	7926
-6731	1	1	1	1	0.16752441409868532	-404.94680608075686	0.9999999999999999	57.90394707651864	C20H27NO8	[M + H]+	MHBBCNCOKCZQSB	InChI=1S/C20H27NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-4,6-7,14-17,19,22,24-26H,5,8-10H2,1H3,(H,21,23)(H,27,28)	5-(Acetylamino)-2,6-Anhydro-3,5-Dideoxy-3-[(2e)-3-Phenylprop-2-En-1-Yl]-D-Glycero-L-Altro-Non-2-Enonic Acid	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CCCC2=CC=CC=C2)O	-0.200000003	60182341	PubChem:(60182341);PubChem class - bio and metabolites	16777218	410.18178	310.5574267578125	2216_sirius_2274	2274
-6732	1	1	1	1	0.1674602505634261	-19.64041982661081	0.0010050251256281408	71.40482645019677	C22H26O7	[M + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	403.1759	519.2650000000001	4845_sirius_5048	5048
-6733	1	1	1	1	0.16745263931382431	-136.49160375864312	0.9999999999999999	13.84269661424813	C14H15NO2	[M + Na]+	VCOONNWIINSFBA	InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3	Termofleks A	COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC	3.29277277	7571	NORMAN:(NS00023080);PubChem class - food;PubChem class - safety and toxic;PubChem:(7571);PubMed	201588802	252.09977	494.79781249999996	4482_sirius_4651	4651
-6734	1	1	2	2	0.16733186882774706	-57.38434380800914	0.9999999999999999	148.35911885580072	C40H56O4	[M + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	601.42442	997.75	12731_sirius_13728	13728
-6735	1	2	1	3	0.16733073880351634	-714.3608521167586	0.8844221105527638	32.07657444476998	C41H54N2O7	[M + H]+	JQYUBIGQWRVGCL	InChI=1S/C41H54N2O7/c42-27-49-36-20-29(12-15-34(36)46)11-14-32(44)24-33(45)21-30(13-10-28-8-2-1-3-9-28)31-22-35(47)39(48)37(23-31)50-38-25-41(18-6-7-19-41)43-26-40(38)16-4-5-17-40/h1-3,8-9,12,15,20,22-23,30,33,38,43,45-48H,4-7,10-11,13-14,16-19,21,24-27,42H2/p+1	null	C1CCC2(C1)CC(C3(CCCC3)C[NH2+]2)OC4=CC(=CC(=C4O)O)C(CCC5=CC=CC=C5)CC(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O	0.0	""	COCONUT:(CNP0245668 CNP0419085);SuperNatural:(SN00175843)	3145728	687.40072	911.34125	11391_sirius_12211	12211
-6736	1	5	1	7	0.16731449989982186	-265.4623395100501	0.02462311557788945	60.07404093146776	C19H23N5O3S	[M + K]+	QMTQSRKDUJCMMI	InChI=1S/C19H23N5O3S/c1-12-7-9-24(10-8-12)14(25)11-28-19-22-16(20)15(18(27)23-19)21-17(26)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,26)(H3,20,22,23,27)	N-[6-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]benzamide	CC1CCN(CC1)C(=O)CSC2=NC(=C(C(=O)N2)NC(=O)C3=CC=CC=C3)N	1.60000002	135831373	PubChem:(135831373);PubMed;CHEBI:(114561)	98	440.11599	728.605	9045_sirius_9661	9661
-6737	1	1	1	1	0.16728381704375317	-291.7680782984166	0.9999999999999999	26.573407404907215	C19H26N2O5	[M + H]+	ZECVWCDAGZGKGC	InChI=1S/C19H26N2O5/c1-12-4-6-13(7-5-12)19(25)20-11-15-18(24)17(23)14(26-15)10-16(22)21-8-2-3-9-21/h4-7,14-15,17-18,23-24H,2-3,8-11H2,1H3,(H,20,25)	null	CC1=CC=C(C=C1)C(=O)NCC2C(C(C(O2)CC(=O)N3CCCC3)O)O	0.600000024	40781527	COCONUT:(CNP0031626);PubChem:(40781527);SuperNatural:(SN00017669);ZINC bio:(ZINC08643416)	3153922	363.19192	544.143125	5343_sirius_5583	5583
-6738	1	1	1	1	0.16726095939629873	-298.501508271825	0.0	43.3060176215405	C29H30N2O4	[M + H]+	MSRRVTPOQLKAPZ	InChI=1S/C29H30N2O4/c1-21-28(22-8-10-24(33-2)11-9-22)29(32)26-13-12-25(20-27(26)35-21)34-19-18-30-14-16-31(17-15-30)23-6-4-3-5-7-23/h3-13,20H,14-19H2,1-2H3	3-(4-methoxyphenyl)-2-methyl-7-[2-(4-phenylpiperazinyl)ethoxy]chromen-4-one	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCCN3CCN(CC3)C4=CC=CC=C4)C5=CC=C(C=C5)OC	5.0999999	17585375	COCONUT:(CNP0342647);PubChem:(17585375);SuperNatural:(SN00155004);ZINC bio:(ZINC54307063)	3153922	471.22848	436.64374999999995	3680_sirius_3798	3798
-6739	1	1	1	2	0.16725237061042003	-12.589289200211782	0.9768844221105529	51.11586104070659	C26H34O11	[M + H]+	BUQQDANPHQFSEK	InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3	null	COC1=C(C=C2C(C(C(CC2=C1)COC3C(C(C(C(O3)CO)O)O)O)CO)C4=CC(=C(C=C4)O)OC)O	0.5	10625849;85210374;101138946;101138947	COCONUT:(CNP0249860);HMDB:(32907);KNApSAcK:(32565);Natural Products:(UNPD179509 UNPD46132);PubChem:(10625849 85210374 101138946 101138947);SuperNatural:(SN00039972 SN00364630);ZINC bio:(ZINC67903627);additional;PubChem class - bio and metabolites	20488218	523.21814	297.0975	1999_sirius_2052	2052
-6740	1	1	1	1	0.16721093202837672	-439.2548194629598	0.9959798994974873	22.13023169152774	C30H34N2O9	[M + H]+	MBBVHDSJHMFRFX	InChI=1S/C30H34N2O9/c1-37-24-9-8-20(29(39-3)30(24)40-4)21(12-26(35)38-2)28-27(36)23(33)11-19(41-28)16-31-13-17-10-18(15-31)22-6-5-7-25(34)32(22)14-17/h5-9,11,17-18,21,36H,10,12-16H2,1-4H3	null	COC1=C(C(=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100003831;100003833;100627621;100627640;102565055	PubChem:(100003831 100003833 100627621 100627640 102565055);COCONUT:(CNP0406974)	2097154	567.23485	533.241254272461	5164_sirius_5388	5388
-6741	1	1	1	1	0.16713032951943166	-90.85446144714444	0.9999999999999999	216.22991222750235	C17H20O4	[M + H]+	SXXVGOBLMIOENV	InChI=1S/C17H20O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h8,13,15H,1,5-7H2,2-4H3	null	CC1=C2CC3C(=C)CCC(C3(C=C2OC1=O)C)OC(=O)C	3.02857709	""	COCONUT:(CNP0411240);Natural Products:(UNPD117747);SuperNatural:(SN00322143)	3178496	289.14386	627.406053161621	7009_sirius_7414	7414
-6742	1	1	1	1	0.167115545107475	-662.3444378754267	0.9914572864321607	67.9778435698337	C29H23ClN2O7	[M + H]+	NORPZAWRJYCRBQ	InChI=1S/C29H23ClN2O7/c1-14-10-16(31-15-8-9-19(33)17(11-15)28-32-18-6-4-5-7-20(18)38-28)12-23(34)29(14)27(35)24-21(36-2)13-22(37-3)25(30)26(24)39-29/h4-9,11-14,31,33H,10H2,1-3H3	null	CC1CC(=CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC(=C(C=C4)O)C5=NC6=CC=CC=C6O5	5.69999981	135639898	PubChem:(135639898);COCONUT:(CNP0412841)	2097154	547.12667	588.06576171875	6197_sirius_6533	6533
-6743	1	1	1	1	0.16711185809086337	-125.79242768950482	0.9999999999999999	68.99829550905972	C25H36O5	[M + H]+	AOJDLUWCHJXNCH	InChI=1S/C25H36O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,27,28)	Boletinin I	CC(=CCCC(=CCOC(=O)C(=CC(=O)O)C)C)CCC=C(C)CCC=C(C)C=O	6.0	11154271	COCONUT:(CNP0179293);Natural Products:(UNPD121610);PubChem:(11154271);SuperNatural:(SN00311631);PubMed	3178562	417.26448	753.7240753173828	9424_sirius_10078	10078
-6744	1	1	1	1	0.1670871468085717	-228.2953273583741	0.9999999999999999	79.5551240876307	C13H21NO6	[M + H]+	IZTKNHXFUQFWBV	InChI=1S/C13H21NO6/c1-3-17-11(15)10-5-6-14(12(16)18-4-2)9-13(10)19-7-8-20-13/h10H,3-9H2,1-2H3	Diethyl 1,4-dioxa-7-azaspiro(4.5)decane-7,10-dicarboxylate	CCOC(=O)C1CCN(CC12OCCO2)C(=O)OCC	0.300000012	56842697;93483373;93483374	PubChem:(56842697 93483373 93483374);NORMAN:(NS00066350)	262146	288.14461	218.94875000000002	1014_sirius_1043	1043
-6745	1	1	1	1	0.16706408964542305	-399.1802635933842	0.9999999999999999	53.67025159431381	C35H40N2O6	[M + H]+	LUOUCHOLMUUZBO	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)	Linazolast	CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC	6.4000001	130639;6439232;20839274	MeSH:(6439232);PubChem:(130639 6439232 20839274);PubMed;PubChem class - bio and metabolites	16777286	585.29654	624.23	6918_sirius_7314	7314
-6746	1	1	1	1	0.16704652579218382	-464.29881561382683	0.9999999999999999	36.34441409215544	C33H46N2O5	[M + H]+	YUUHBLRWEZLNID	InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3	null	CC(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)N5C(=O)C6=CC=CC=C6C5=O)O)C)C)N(C)C	5.69999981	10506870;44584025	COCONUT:(CNP0169804);Natural Products:(UNPD111295);PubChem:(10506870 44584025);SuperNatural:(SN00401932);PubMed	3178562	551.3489	861.7889062500001	10722_sirius_11489	11489
-6747	1	1	3	3	0.16700453926156011	-75.91756293759558	0.9999999999999999	56.404249002904606	C18H18O3	[M + H3N + H]+	CVKZUSHLSUSKTM	InChI=1S/C18H18O3/c1-13-4-8-15(9-5-13)16(19)10-6-14-7-11-17(20-2)18(12-14)21-3/h4-12H,1-3H3	3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one	CC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC	4.0	2794849;5712096;51404445	PubChem class - safety and toxic;PubChem:(2794849 5712096 51404445);PubMed	67108930	300.1602	320.3617138671875	2343_sirius_2412	2412
-6748	1	2	1	4	0.16697573963699908	-428.7703029896295	0.3693467336683418	45.813991204850254	C31H38N2O5	[M + H]+	XRBZZHNXVCAUGZ	InChI=1S/C31H38N2O5/c1-6-7-16-32-24-14-13-22-23(18-27(24)35)25(33(2)19-21-10-8-9-11-26(21)34)15-12-20-17-28(36-3)30(37-4)31(38-5)29(20)22/h8-11,13-14,17-18,25,34H,6-7,12,15-16,19H2,1-5H3,(H,32,35)	10-(butylamino)-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one	CCCCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N(C)CC4=CC=CC=C4O	5.42263603	3608780;6348285	COCONUT:(CNP0054668 CNP0368341);PubChem:(3608780 6348285);SuperNatural:(SN00086616);ZINC bio:(ZINC12660195)	3153922	519.28636	582.19212890625	6076_sirius_6405	6405
-6749	1	1	1	1	0.16695352669458843	-231.36199228032336	0.9999999999999999	40.755023831205655	C20H26O12	[M + H3N + H]+	KCTMSAJMWDVYEY	InChI=1S/C20H26O12/c21-10-4-1-9(2-5-10)3-6-13(23)32-20-18(28)16(26)15(25)12(31-20)8-30-19-17(27)14(24)11(22)7-29-19/h1-6,11-12,14-22,24-28H,7-8H2	null	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O)O)O	-2.4000001	10671563;44210506;101630445	COCONUT:(CNP0183500);Natural Products:(UNPD59463 UNPD119342);PubChem:(10671563 44210506 101630445);SuperNatural:(SN00364664 SN00311905)	3178498	476.17696	323.88578125	2392_sirius_2462	2462
-6750	1	1	1	1	0.1669242156005708	-132.83271896379492	0.9999999999999999	31.4337458232312	C16H15NO2	[M + Na]+	PDHKMQNJFRYJPV	InChI=1S/C16H15NO2/c1-2-15(18)17-14-11-7-6-10-13(14)16(19)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,18)	Benzoyl-2 phenyl urethane	CCC(=O)NC1=CC=CC=C1C(=O)C2=CC=CC=C2	3.33019638	852120	PubChem:(852120);PubChem class - safety and toxic	67108866	276.09987	512.9268750000001	4723_sirius_4916	4916
-6751	1	1	1	1	0.16683178085811876	-195.40316905408037	0.9999999999999999	32.32115757837304	C16H21NO4	[M + Na]+	QWDULLNANXZPOE	InChI=1S/C16H21NO4/c1-6-8-17(9-7-2)16(18)12-10-13(19-3)15(21-5)14(11-12)20-4/h6-7,10-11H,1-2,8-9H2,3-5H3	Oprea1_319353	COC1=CC(=CC(=C1OC)OC)C(=O)N(CC=C)CC=C	2.5999999	52089	PubChem:(52089);PubChem class - safety and toxic	67108866	314.13677	454.8721875	3959_sirius_4093	4093
-6752	1	1	1	1	0.16677101086822768	-337.8728945957447	0.9999999999999999	175.89536474364203	C35H48O8	[M + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	597.34283	914.8075	11434_sirius_12258	12258
-6753	1	1	2	2	0.16671344366863697	-93.40163974732464	0.9999999999999999	217.91630694907482	C22H32O3	[M - H2O + H]+	QETBTXOVEBTJQH	InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)	3-oxo-4-pregnene-20-carboxylic acid	CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O	4.61147976	220506;3805315;12897711;57350602;69912639;69912643;86290136;92219523	PubChem:(220506 3805315 12897711 57350602 69912639 69912643 86290136 92219523);CHEBI:(83776 83777);PubChem class - bio and metabolites;MeSH:(220506 12897711);Plantcyc:(CPD-13737);PubMed;Biocyc:(CPD-13737)	16910438	327.2323	728.734375	9053_sirius_9669	9669
-6754	1	1	1	1	0.16669704843531757	-212.02429055824166	0.9999999999999999	50.78140018889482	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27837	716.5715857345192	8866_sirius_9461	9461
-6755	1	1	1	1	0.166670388033116	-605.8993285538883	0.9999999999999999	49.37113045822122	C31H54N2O2	[M + H]+	MSZIVDGONCIJQM	InChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35)32-25-21-26-33(2,27-28-34)29-30-22-18-17-19-23-30/h10-11,17-19,22-23,34H,3-9,12-16,20-21,24-29H2,1-2H3/p+1	benzyl-(2-hydroxyethyl)-methyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(CCO)CC1=CC=CC=C1	8.19999981	20836318;53436060	PubChem:(20836318 53436060);NORMAN:(NS00064125)	262146	487.42663	991.4140625	12646_sirius_13634	13634
-6756	1	1	1	1	0.16666269805912826	-269.8314435241742	0.9999999999999999	78.43364887897188	C20H32N2O2	[M + H]+	SKWQXGGBGFIPEI	InChI=1S/C20H32N2O2/c1(9-21-11-15-23-16-12-21)3-19-5-7-20(8-6-19)4-2-10-22-13-17-24-18-14-22/h5-8H,1-4,9-18H2	1,4-Bis(3''-morpholinopropyl-1''-yl-1'')benzene	C1COCCN1CCCC2=CC=C(C=C2)CCCN3CCOCC3	2.5	44148066	PubChem:(44148066);MeSH:(44148066)	6	333.2542	1020.27	12931_sirius_13947	13947
-6757	1	1	1	1	0.16665389849560847	-42.46636317715608	0.9999999999999999	53.30648227607003	C15H10O4	[M + H]+	AJCZWDJTCCZJJT	InChI=1S/C15H10O4/c1-7-5-6-9-12(13(7)17)15(19)8-3-2-4-10(16)11(8)14(9)18/h2-6,16-17H,1H3	1,5-dihydroxy-2-methylanthracene-9,10-dione	CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC=C3O)O	2.47120285	182449	COCONUT:(CNP0404234);Natural Products:(UNPD165492);PubChem:(182449);SuperNatural:(SN00362139)	3178498	255.06534	638.27787109375	7241_sirius_7674	7674
-6758	1	2	1	1	0.16662723504679708	-413.8843397150321	0.9924623115577889	34.639180752098824	C34H38O10	[M + Na]+	YTLKRUANCXKUKM	InChI=1S/C34H38O10/c1-21(35)40-26-20-32(5,39)33-19-25(31(3,4)44-33)18-27(41-28(37)17-16-23-12-8-6-9-13-23)34(33,43-22(2)36)29(26)42-30(38)24-14-10-7-11-15-24/h6-17,25-27,29,39H,18-20H2,1-5H3	null	CC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)(C)O	4.07807541	""	COCONUT:(CNP0279567)	2097152	629.23765	878.1009375	10931_sirius_11705	11705
-6759	1	4	1	11	0.1666083469634995	-167.7049966162402	0.11809045226130654	48.875702984417394	C28H49NO23	[M + H]+	SBUGIUSBEKOXHJ	InChI=1S/C28H49NO23/c1-6(34)29-11-14(39)12(37)9(4-32)46-26(11)51-23-17(42)16(41)20(7(35)2-30)49-28(23)50-22-19(44)25(45)48-21(8(36)3-31)24(22)52-27-18(43)15(40)13(38)10(5-33)47-27/h7-28,30-33,35-45H,2-5H2,1H3,(H,29,34)	null	CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C(CO)O)O)O)C(CO)O)O)O)CO)O)O	-9.19999981	86289293	PubChem:(86289293);CHEBI:(77625)	34	768.27777	75.5425	458_sirius_468	468
-6760	1	1	1	1	0.16659832369122704	-332.7626780891165	0.9999999999999999	44.81149521435361	C26H35NO4	[M + H]+	IMHNVGKPQLKSHM	InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3	Lythranidine	COC1=C2C=C(CCC(CC3CCCC(N3)CC(CCC4=CC2=C(C=C4)O)O)O)C=C1	4.19999981	172640;6398555;9548787	COCONUT:(CNP0188504 CNP0342643);Natural Products:(UNPD108621 UNPD75234 UNPD148673);PubChem:(172640 6398555 9548787);SuperNatural:(SN00344210 SN00344331 SN00160967 SN00398350);CHEBI:(36284);MeSH:(172640 9548787);PubMed	3178598	426.26454	884.388125	11014_sirius_11796	11796
-6761	1	1	1	1	0.16655112999410102	-37.05675057937359	0.9999999999999999	56.83429154057339	C26H28O13	[M + H]+	NZZNHGSHLAHPCG	InChI=1S/C26H28O13/c27-7-13-18(31)21(34)23(36)26(39-13)16-20(33)15(25-22(35)17(30)11(29)8-37-25)19(32)14-10(28)6-12(38-24(14)16)9-4-2-1-3-5-9/h1-6,11,13,17-18,21-23,25-27,29-36H,7-8H2	Chrysin 6-C-alpha-L-arabinopyranoside-8-C-glucoside	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	-1.79999995	21722008;44257618;46836189;73829976;133562412	COCONUT:(CNP0282761);HMDB:(131899);Natural Products:(UNPD152489);PubChem:(21722008 44257618 46836189 73829976 133562412);SuperNatural:(SN00302953);PubChem class - bio and metabolites	19955722	549.16084	355.7309163630009	2812_sirius_2895	2895
-6762	1	1	1	1	0.16651791749169156	-321.0199243994939	0.9999999999999999	61.080826646452465	C18H25NO4	[M + Na]+	GEEPNTZOILYESY	InChI=1S/C18H25NO4/c1-21-15-6-5-14(13-16(15)22-2)18(7-11-23-12-8-18)17(20)19-9-3-4-10-19/h5-6,13H,3-4,7-12H2,1-2H3	Oprea1_061369	COC1=C(C=C(C=C1)C2(CCOCC2)C(=O)N3CCCC3)OC	1.89999998	802312	COCONUT:(CNP0394184);PubChem:(802312);SuperNatural:(SN00044807);PubMed;ZINC bio:(ZINC00309925)	3153986	342.16818	554.659375	5559_sirius_5828	5828
-6763	1	1	2	8	0.16650844890544028	-63.75836391346844	0.8341708542713568	38.0559743376674	C44H83NO9	[M + H]+	LEQQMGMXCABIAW	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h21,23,30,32,36-42,44,46-51H,3-20,22,24-29,31,33-35H2,1-2H3,(H,45,52)	(2R)-2-hydroxy-N-[(2S,3R,4E,9Z)-3-hydroxy-1-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,9-dien-2-yl]hexadecanamide	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCC=CCCCCCCCCCCCC)O)O	11.8000002	22832846;101786360	COCONUT:(CNP0139553);Natural Products:(UNPD22071);PubChem:(22832846 101786360);SuperNatural:(SN00258901)	3178498	770.61435	1001.8157945211897	12794_sirius_13799	13799
-6764	1	1	1	1	0.1664996347310436	-325.1976710283077	0.9949748743718592	21.404788920264345	C22H27NO10	[M + Na]+	BPVDJXUNJWJXMH	InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3	2-(4-Methoxybenzylidene)imino-2-deoxy-1,3,4,6-Tetra-O-acetyl-|A-D-glucopyranose	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C	1.10000002	238135;2825774;13192068;26917452;26917453;27817516;27836450;29983011;40493473;40493474;40493475;45039720;59491156;68397203;71771835;70841886;70841890;90049666;90359620;93090119;98099466;98099467;98099469;124763875;131708288	COCONUT:(CNP0370589);PubChem:(238135 2825774 13192068 26917452 26917453 27817516 27836450 29983011 40493473 40493474 40493475 45039720 59491156 68397203 71771835 70841886 70841890 90049666 90359620 93090119 98099466 98099467 98099469 124763875 131708288);SuperNatural:(SN00085723);ZINC bio:(ZINC12367768)	3153922	488.15338	257.148984375	1405_sirius_1440	1440
-6765	1	2	1	1	0.16646483639545528	-647.2586797645499	0.9999999999999999	77.02580240819208	C30H39N7O7	[M + H]+	GYYNJNKGUIYHTB	InChI=1S/C30H39N7O7/c1-43-28(41)19-15-20(29(42)44-2)17-21(16-19)35-23(10-6-12-34-30(32)33)25(38)36-26(39)24-11-7-13-37(24)27(40)22(31)14-18-8-4-3-5-9-18/h3-5,8-9,15-17,22-24,35H,6-7,10-14,31H2,1-2H3,(H4,32,33,34)(H,36,38,39)	Dppaap	COC(=O)C1=CC(=CC(=C1)NC(CCCN=C(N)N)C(=O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)C(=O)OC	1.10000002	194584	MeSH:(194584);PubChem:(194584);PubMed	70	610.29998	747.8	9334_sirius_9977	9977
-6766	1	2	1	2	0.16639375715974708	-419.19997551518543	0.030150753768844223	64.96556420509809	C26H45N3O2	[M + H]+	QFBNAGXBPHDTHX	InChI=1S/C26H45N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)27-24(31)17-29-14-12-28(3)13-15-29/h18-23,30H,4-17H2,1-3H3,(H,27,31)	3-beta-Hydroxy-17-beta-((N-methylpiperazino)acetylamino)-5-alpha-androstane	CC12CCC(CC1CCC3C2CCC4(C3CCC4NC(=O)CN5CCN(CC5)C)C)O	3.53467131	3087513	PubChem:(3087513);PubChem class - safety and toxic	67108866	432.35958	986.8	12586_sirius_13559	13559
-6767	1	1	1	1	0.16635285525828516	-175.0255169207812	0.0	36.42529350308715	C28H32O16	[M + H3N + H]+	PRAAWOPIZHEJGG	InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)31)15-7-14(33)20-13(32)5-11(6-17(20)41-15)40-28-26(24(37)22(35)19(9-30)43-28)44-27-25(38)23(36)21(34)18(8-29)42-27/h2-7,18-19,21-32,34-38H,8-9H2,1H3	Luteolin 3''-methyl ether 7-mannosyl-(1->2)-alloside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-0.800000012	5748483;21721981;44258192;44258193;102153793	COCONUT:(CNP0202300);KNApSAcK:(4345);Natural Products:(UNPD157730 UNPD101398 UNPD142728 UNPD179165 UNPD128719);PubChem:(5748483 21721981 44258192 44258193 102153793);SuperNatural:(SN00341167 SN00344711 SN00350310 SN00290274 SN00247488);MeSH:(5748483);PubMed	3178582	642.20378	325.50875	2422_sirius_2493	2493
-6768	1	1	1	3	0.1663377383480455	-487.7932447140255	0.6050251256281408	51.18865832607153	C34H45NO9	[M + H]+	CDQKXSOLBNKXIR	InChI=1S/C34H45NO9/c1-18-25(38)17-34(41)32(43-21(4)37)28-19(2)26(44-27(39)16-24(35(7)8)22-12-10-9-11-13-22)15-14-23(28)30(40)31(42-20(3)36)29(18)33(34,5)6/h9-13,23-24,26,28,30-32,40-41H,2,14-17H2,1,3-8H3/p+1	null	CC1=C2C(C(C3CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)[NH+](C)C)O)OC(=O)C	0.0	""	COCONUT:(CNP0024644 CNP0098342);SuperNatural:(SN00163946)	3145728	612.31719	915.1149218749999	11439_sirius_12264	12264
-6769	1	1	1	1	0.16621514231688408	-486.46358817894253	0.9999999999999999	107.02582762156392	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.26032	651.105	7505_sirius_7959	7959
-6770	1	1	1	1	0.16612384325207175	-344.2680857215639	5.025125628140704E-4	26.70768088993441	C29H32N2O5	[M + H]+	HOWCVMDZVBGALS	InChI=1S/C29H32N2O5/c1-34-23-9-7-21(8-10-23)24(25-15-27-28(17-26(25)32)36-19-35-27)16-29(33)30-22-11-13-31(14-12-22)18-20-5-3-2-4-6-20/h2-10,15,17,22,24,32H,11-14,16,18-19H2,1H3,(H,30,33)	null	COC1=CC=C(C=C1)C(CC(=O)NC2CCN(CC2)CC3=CC=CC=C3)C4=CC5=C(C=C4O)OCO5	4.4000001	132351997	PubChem:(132351997);COCONUT:(CNP0283378)	2097154	489.23915	687.5665624999999	8257_sirius_8799	8799
-6771	1	1	1	1	0.16610437482228435	-206.4610583267702	0.9999999999999999	35.89242463823372	C17H25NO2	[M + H]+	PHVSIODCJGDKSY	InChI=1S/C17H25NO2/c1-13(2)16(12-17(19)18-10-4-5-11-18)14-6-8-15(20-3)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3	1-[3-(4-methoxyphenyl)-4-methylpentanoyl]pyrrolidine	CC(C)C(CC(=O)N1CCCC1)C2=CC=C(C=C2)OC	3.20000005	906680;906681;3471847	COCONUT:(CNP0304177);PubChem:(906680 906681 3471847);SuperNatural:(SN00046098 SN00046099);PubMed;ZINC bio:(ZINC00488482 ZINC00488483)	3153986	276.19661	639.719375	7271_sirius_7709	7709
-6772	1	1	1	1	0.16610413187246084	-209.09567431132768	0.9999999999999999	156.3664936792108	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31044	1000.5506250000001	12748_sirius_13747	13747
-6773	1	1	1	1	0.1660984005792778	-865.9700291470457	0.9999999999999999	40.58812752583596	C41H54N2O6	[M + H]+	RTFSRDQISWUYGC	InChI=1S/C41H54N2O6/c1-3-4-8-36-28(24-44)20-29(49-36)12-10-27-11-13-34(46)37(19-27)48-25-35(47)33-21-30-32(23-42-22-26(2)45)41-17-7-9-38(41)40(15-5-6-16-40)31(14-18-41)39(30)43-33/h11,13-14,18-21,26,31-32,35,38,42,44-45,47H,3-10,12,15-17,22-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC(C3=C[C+]4C(C56CCCC5C7(CCCC7)C(C4=N3)C=C6)CNCC(C)O)O)CO	0.0	""	COCONUT:(CNP0008197)	2097152	671.4059	727.2633282470704	9033_sirius_9649	9649
-6774	1	1	3	3	0.1660966101607905	-41.02124842829515	0.9999999999999999	56.189045197134405	C21H24O6	[M - H4O2 + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	337.14402	749.19625	9360_sirius_10008	10008
-6775	1	3	1	1	0.16605583664512383	-15.457285233215268	0.9989949748743718	160.15452593300134	C37H64O5	[M + Na]+	OSJZKMLDRVKCSL	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35,38H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3	Diacylglycerol(20:4n3/14:0)	CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC	12.1000004	53478308	COCONUT:(CNP0248194);HMDB:(7530);PubChem:(53478308);SuperNatural:(SN00217365);YMDB Mine;CHEBI:(89664);PubChem class - bio and metabolites	34379661354	611.4678	984.1495848807527	12548_sirius_13515	13515
-6776	1	1	1	1	0.1660195684208152	-303.7838201932697	0.9999999999999999	109.6075210326219	C20H27NO2	[M + H]+	YUNPEDDTJNLGFQ	InChI=1S/C20H27NO2/c1-19(2)11-16-12-20(3,13-19)14-21(16)18(22)10-7-15-5-8-17(23-4)9-6-15/h5-10,16H,11-14H2,1-4H3	3-(4-methoxyphenyl)-1-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)prop-2-en-1-one	CC1(CC2CC(C1)(CN2C(=O)C=CC3=CC=C(C=C3)OC)C)C	4.30000019	933192;933196;3545032;5856873;50898101;98134870	COCONUT:(CNP0273486);PubChem:(933192 933196 3545032 5856873 50898101 98134870);SuperNatural:(SN00047780 SN00047781);ZINC bio:(ZINC00525934 ZINC00525937)	3153922	314.21211	641.1754687499999	7304_sirius_7745	7745
-6777	1	1	1	2	0.166011401288013	-192.93718754161992	0.9733668341708545	32.69117501079971	C17H19NO9	[M + H]+	PVHNKNVHZLHWEL	InChI=1S/C17H19NO9/c18-7-10(9-4-2-1-3-5-9)26-17-16(24)15(23)14(22)11(27-17)8-25-13(21)6-12(19)20/h1-5,10-11,14-17,22-24H,6,8H2,(H,19,20)	null	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.735199511	""	COCONUT:(CNP0266448);Natural Products:(UNPD44092)	2129920	382.11392	75.67625000000001	467_sirius_477	477
-6778	1	1	1	1	0.16600815221085718	-300.0353630912036	0.9994974874371859	83.28728792808813	C23H32O14	[M + Na]+	BFMGZCVIYFGKLI	InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3	null	CC(=O)OC1CC(C2C1(C=COC2OC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C)O)(C)OC(=O)C	-1.42715311	""	COCONUT:(CNP0304891);Natural Products:(UNPD61678);SuperNatural:(SN00373676)	3178496	555.16948	444.07124999999996	3839_sirius_3964	3964
-6779	1	1	2	2	0.16599680743798553	-57.621476573028524	0.9999999999999999	198.13028313922115	C11H14O4	[M + H]+	KPZWHZSIXZXDMW	InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3	O-Methylxanthoxylin	CC(=O)C1=C(C=C(C=C1OC)OC)OC	1.5	123089	COCONUT:(CNP0186370);Natural Products:(UNPD4307);PubChem:(123089);SuperNatural:(SN00272882);ZINC bio:(ZINC00282094);MeSH:(123089);PubChem class - safety and toxic;PubMed;KEGG Mine	8660230214	211.09685	704.0395901679992	8511_sirius_9074	9074
-6780	1	1	1	1	0.1659609056355909	-332.56561627920325	0.9994974874371858	49.77174789695358	C28H31NO6	[M + Na]+	MYGUIHMKFFPJNA	InChI=1S/C28H31NO6/c1-17-22-12-13-24(34-16-25(30)29-15-20-8-10-21(11-9-20)27(31)32)18(2)26(22)35-28(33)23(17)14-19-6-4-3-5-7-19/h3-7,12-13,20-21H,8-11,14-16H2,1-2H3,(H,29,30)(H,31,32)	4-[[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylate	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)NCC3CCC(CC3)C(=O)O)CC4=CC=CC=C4	4.4000001	1806572;1806573	COCONUT:(CNP0048520 CNP0383722);PubChem:(1806572 1806573);SuperNatural:(SN00063461);ZINC bio:(ZINC02158781);additional;Training Set;PubMed	3694658	500.2049	728.915625	9058_sirius_9675	9675
-6781	1	1	1	1	0.1659543320462535	-342.6311056987335	0.9999999999999999	74.54622728024293	C34H58N2O2	[M + H]+	UPWWRVPSUASVEE	InChI=1S/C34H59N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-29-33(37)35(34(32)38)27-23-28-36(2,3)30-31-24-20-19-21-25-31/h19-21,24-25,32H,4-18,22-23,26-30H2,1-3H3/q+1	null	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](C)(C)CC2=CC=CC=C2	10.6000004	44145539	PubChem:(44145539);NORMAN:(NS00063821)	262146	527.45785	758.88671875	9481_sirius_10142	10142
-6782	1	1	1	1	0.16589955501949197	-470.0106967782876	0.9999999999999999	47.74836729904237	C30H36N2O9	[M + H]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	569.25034	499.025	4542_sirius_4720	4720
-6783	1	1	1	2	0.16589183517712935	-319.9223190147762	0.9311557788944723	27.321027525589017	C31H35N3O6	[M - H4O2 + H]+	JFFBFVZJMNKXEE	InChI=1S/C31H35N3O6/c35-28(18-16-24-10-4-1-5-11-24)32-20-27(21-33-29(36)19-17-25-12-6-2-7-13-25)40-30(37)22-34-31(38)39-23-26-14-8-3-9-15-26/h1-15,27H,16-23H2,(H,32,35)(H,33,36)(H,34,38)	1,3-bis(3-phenylpropanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate	C1=CC=C(C=C1)CCC(=O)NCC(CNC(=O)CCC2=CC=CC=C2)OC(=O)CNC(=O)OCC3=CC=CC=C3	3.79999995	3071723	PubChem:(3071723);PubChem class - safety and toxic	67108866	510.23902	485.0290625	4333_sirius_4493	4493
-6784	1	1	1	1	0.16585025413783397	-629.0148954946911	0.9989949748743717	147.79712530929498	C39H55NO8	[M + H]+	YTJXYJXGIDJPMY	InChI=1S/C39H55NO8/c1-22-30-24-10-15-39(45)33(30)48-31(22)32(42)36(4,43)37(12-6-8-28(24)40-39)16-17-38(44)26-21-29(41)27-20-23(47-19-7-18-46-5)9-13-34(27,2)25(26)11-14-35(37,38)3/h10,15,21-25,27-28,30-33,40,42-45H,7-9,11,13-14,16-20H2,1-5H3	null	CC1C2C3C=CC4(C2OC1C(C(C5(CCC6(C5(CCC7C6=CC(=O)C8C7(CCC(C8)OCCCOC)C)C)O)C#CCC3N4)(C)O)O)O	3.16761875	""	COCONUT:(CNP0422755)	2097152	666.40168	1007.905	12831_sirius_13839	13839
-6785	1	1	1	1	0.16584609192795088	-381.63856516446344	0.0	71.39689371844247	C14H19N5O6	[M + H]+	JQVIHFVVMMXNPV	InChI=1S/C14H19N5O6/c20-5-7-9(21)10(22)13(25-7)19-11-8(12(23)16-6-15-11)17-14(19)18-1-3-24-4-2-18/h6-7,9-10,13,20-22H,1-5H2,(H,15,16,23)	Oprea1_383713	C1COCCN1C2=NC3=C(N2C4C(C(C(O4)CO)O)O)N=CNC3=O	-2.0999999	135573909;135573910;135573911;135573912;135623737;135637780;135907273;135952101;135952102;135953859;137167893;137269738;135457092;135482484	COCONUT:(CNP0370994);PubChem:(135573909 135573910 135573911 135573912 135623737 135637780 135907273 135952101 135952102 135953859 137167893 137269738 135457092 135482484);ZINC bio:(ZINC08817088 ZINC12661024)	2105346	354.14183	606.825	6510_sirius_6866	6866
-6786	1	1	1	1	0.16583290260764594	-366.2846761601612	0.9999999999999999	41.458972382398485	C32H38N2O9	[M + Na]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	617.24726	619.9784375	6817_sirius_7207	7207
-6787	1	1	1	1	0.1658007581887802	-402.4272992043496	0.9999999999999999	78.836343751831	C36H46N2O4	[M + H]+	QHOAWMIHOGOVJS	InChI=1S/C36H46N2O4/c1-26(23-27-9-3-2-4-10-27)30-12-5-6-15-32(39)31(14-7-13-30)33(40)18-16-29-17-19-34(41)35(24-29)42-22-8-11-28-20-21-38-36(37)25-28/h2-4,9-10,17,19-21,24-26,30-33,39-41H,5-6,8,11-12,14-16,18,22-23H2,1H3,(H2,37,38)	null	CC(CC1=CC=CC=C1)C2CCCCC(C(CC#C2)C(CCC3=CC(=C(C=C3)O)OCCCC4=CC(=NC=C4)N)O)O	8.21899319	""	COCONUT:(CNP0329120 CNP0366905)	2097152	571.35404	895.845	11168_sirius_11959	11959
-6788	1	1	1	1	0.16579445492750955	-231.38832824686105	0.9999999999999999	90.91876830339523	C17H17NO4	[M + H]+	FSGKMSJYQKDZPE	InChI=1S/C17H17NO4/c1-11-3-5-14(12(2)7-11)20-9-17(19)18-13-4-6-15-16(8-13)22-10-21-15/h3-8H,9-10H2,1-2H3,(H,18,19)	Oprea1_741112	CC1=CC(=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)OCO3)C	3.29999995	835842	PubChem:(835842);PubMed;CHEBI:(108947)	98	300.12361	616.125	6731_sirius_7110	7110
-6789	1	2	1	2	0.16572774442404073	-397.90270790548084	0.23718592964824123	59.34665397042755	C30H36N2O9	[M + Na]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	591.23263	480.3296875	4266_sirius_4421	4421
-6790	1	1	1	1	0.1656917462152942	-61.67772984306876	0.9999999999999999	57.44017802730501	C27H30O15	[M + H]+	FYTOTHFWELWOCG	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2	Flavosativaside	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-1.39999998	5280641;14427440;44257704;44257714;46931103;95224198;95224199;95224200;95224201;101740946;124903475;124903476;124462722;124462723	SuperNatural:(SN00040188 SN00397785 SN00303934 SN00040190 SN00040191 SN00040189 SN00317661);ZINC bio:(ZINC67910776 ZINC67910778 ZINC67910780 ZINC67910783);additional;Plantcyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE);COCONUT:(CNP0177349);KNApSAcK:(6392);Natural Products:(UNPD98614 UNPD66995 UNPD122657);PubChem:(5280641 14427440 44257704 44257714 46931103 95224198 95224199 95224200 95224201 101740946 124903475 124903476 124462722 124462723);CHEBI:(57842 16631);PubChem class - bio and metabolites;KEGG:(C04024);Training Set;Biocyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE)	20638002	595.16737	307.95875	2180_sirius_2237	2237
-6791	1	1	1	1	0.16567851591994603	-522.3028427582725	0.993467336683417	36.340020044494906	C33H43NO7	[M + H]+	ATZAQCPGJKBUFC	InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	5.5	10257346;44460654;100941744	MeSH:(100941744);PubChem:(10257346 44460654 100941744);PubMed	70	566.31209	621.590546875	6845_sirius_7236	7236
-6792	1	1	1	1	0.16559754232994475	-59.23997639514034	0.9999999999999999	168.31438474601705	C20H32O3	[M - H2O + H]+	RNWHJFUXZQBBLK	InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)	5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid	CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C	4.69999981	340129;13918487;23844090;40545614;40545616;38359353;38359358;38359363;51414476;51414478;124542683;124870531;124870532;124870533	COCONUT:(CNP0174049 CNP0372428);Natural Products:(UNPD171294 UNPD124685);PubChem:(340129 13918487 23844090 40545614 40545616 38359353 38359358 38359363 51414476 51414478 124542683 124870531 124870532 124870533);SuperNatural:(SN00029797 SN00013546 SN00244459 SN00029796 SN00029798 SN00278145 SN00036540 SN00036541 SN00013548 SN00013547 SN00036118 SN00013545);ZINC bio:(ZINC01587227 ZINC05554072 ZINC05554076 ZINC05554078 ZINC05554081 ZINC13142974 ZINC13142975 ZINC31165847 ZINC31165851 ZINC31165855);additional;Training Set;PubMed	3727426	303.23241	737.224375	9170_sirius_9797	9797
-6793	1	1	1	1	0.16556791643209728	-313.08074262420786	0.9999999999999999	85.96094124535121	C17H29NO	[M + H]+	PZKWYQBXXXKOOF	InChI=1S/C17H29NO/c19-15-11-6-4-2-1-3-5-10-14-18-16-17-12-8-7-9-13-17/h7-9,12-13,18-19H,1-6,10-11,14-16H2	10-Benzylamino-1-decanol	C1=CC=C(C=C1)CNCCCCCCCCCCO	4.19999981	44629747	PubChem:(44629747);PubChem class - safety and toxic	67108866	264.23242	837.2601908111571	10395_sirius_11137	11137
-6794	1	1	1	1	0.16554602503243507	-236.81224479643464	0.9999999999999999	90.32423562626273	C15H21NO3	[M + H]+	UEWVNNYSXBUJHX	InChI=1S/C15H21NO3/c1-5-8-11-9-12(14(17)13(10-11)19-4)15(18)16(6-2)7-3/h5,9-10,17H,1,6-8H2,2-4H3	2-Hydroxy-3-methoxy-5-allyl-N,N-diethylbenzamide	CCN(CC)C(=O)C1=C(C(=CC(=C1)CC=C)OC)O	3.4000001	213580	PubChem:(213580);PubChem class - safety and toxic	67108866	264.15969	496.32843749999995	4504_sirius_4674	4674
-6795	1	1	3	3	0.16548898067481546	-186.25976563071762	0.9999999999999999	47.46295403285009	C20H21NO5	[M + H]+	IAQHXWPWUVWINL	InChI=1S/C20H21NO5/c1-21(2)11-15-16(22)8-7-14-19(23)18(26-20(14)15)9-12-5-6-13(24-3)10-17(12)25-4/h5-10,22H,11H2,1-4H3	(Z)-2-(2,4-dimethoxybenzylidene)-7-((dimethylamino)methyl)-6-hydroxybenzofuran-3(2H)-one	CN(C)CC1=C(C=CC2=C1OC(=CC3=C(C=C(C=C3)OC)OC)C2=O)O	3.0	7197722;7197723;7243169;7243170;16414345;72166207;86340131	COCONUT:(CNP0281006);PubChem:(7197722 7197723 7243169 7243170 16414345 72166207 86340131);SuperNatural:(SN00152055);ZINC bio:(ZINC13653683)	3153922	356.14999	301.30160156249997	2079_sirius_2136	2136
-6796	1	1	1	2	0.1654812391317451	-111.03824533282076	0.9246231155778896	38.37317375360654	C11H10O4	[M + Na]+	JGNYBYBMPAOPJD	InChI=1S/C11H10O4/c1-6(12)10-8(13)5-9-7(3-4-15-9)11(10)14-2/h3-5,13H,1-2H3	1-(6-Hydroxy-4-methoxy-5-benzofuranyl)ethanone	CC(=O)C1=C(C2=C(C=C1O)OC=C2)OC	2.20000005	3013891	HMDB:(129368);PubChem:(3013891);PubMed;PubChem class - bio and metabolites	16777290	229.04749	441.80060546875006	3790_sirius_3912	3912
-6797	1	1	3	9	0.16540206156564	-415.52048639392507	0.4407035175879398	28.462608827309673	C31H31N3O5	[M - H2O + H]+	IJVJTMVNQGHCEM	InChI=1S/C31H31N3O5/c1-5-39-26-13-11-20(17-28(26)38-4)29-30-22(21-8-6-7-9-23(21)33-30)18-24(34-29)31(35)32-15-14-19-10-12-25(36-2)27(16-19)37-3/h6-13,16-18,33H,5,14-15H2,1-4H3,(H,32,35)	N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CCOC1=C(C=C(C=C1)C2=C3C(=CC(=N2)C(=O)NCCC4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5N3)OC	5.80000019	5582272	COCONUT:(CNP0383822);PubChem:(5582272);ZINC bio:(ZINC02159324)	2105346	508.22352	493.909375	4451_sirius_4618	4618
-6798	1	1	1	1	0.16536646434995705	-224.1869386426472	0.9999999999999999	126.7160494344891	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26433	881.8334454345703	10986_sirius_11765	11765
-6799	1	1	3	3	0.16531146017744813	-101.38541769019456	0.9999999999999999	197.63217169751877	C23H28O8	[M - H4O2 + H]+	PJFZHXYACPYUQW	InChI=1S/C23H28O8/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,22,24-25H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)O)OCO4)OC)OC)OC)OC	2.79999995	21668963	COCONUT:(CNP0259315);PubChem:(21668963);SuperNatural:(SN00163525);KEGG Mine	8593080322	397.16534	749.067421875	9362_sirius_10010	10010
-6800	1	1	1	1	0.16526967812961893	-209.6803643906286	0.9999999999999999	161.31175863164677	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19116	716.7111328125	8853_sirius_9447	9447
-6801	1	1	1	1	0.16526351463523525	-31.574557795207703	0.9999999999999999	102.805995063659	C20H20O6	[M + H]+	OCTZTNYFALPGHW	InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3	Pluviatolide	COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)O	3.5	168759;10970406;14682325;101259022;102408108	SuperNatural:(SN00392631);MeSH:(168759);Plantcyc:(CPD-17597);PubMed;COCONUT:(CNP0118279);KNApSAcK:(7201);Natural Products:(UNPD44009);PubChem:(168759 10970406 14682325 101259022 102408108);CHEBI:(90896);PubChem class - bio and metabolites;KEGG:(C21191);Biocyc:(CPD-17597)	20089206	357.13353	563.5999999999999	5710_sirius_5990	5990
-6802	1	1	1	1	0.16521697181526027	-115.43810612681033	0.9999999999999999	81.4247642949546	C23H45NO	[M + H]+	CJKAINXGZTZFDV	InChI=1S/C23H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23(25)4-2/h4H,2-3,5-22H2,1H3,(H,24,25)	N-Icosylacrylamide	CCCCCCCCCCCCCCCCCCCCNC(=O)C=C	10.0	3017598	PubChem:(3017598);NORMAN:(NS00056180)	262146	352.35749	1025.7090625	13006_sirius_14027	14027
-6803	1	1	1	1	0.16521269080474418	-805.6426737765461	0.9999999999999999	113.9599016982065	C39H42N2O6	[M + H]+	HHUZKZAZPAXXDF	InChI=1S/C39H42N2O6/c1-4-24(2)35(43)47-37(3)21-25-10-6-7-11-29(25)34(26-12-13-33(40)41-23-26)39(37)22-28-18-27-19-30(36(44)45-31(27)20-32(28)46-39)38(16-17-42)14-8-5-9-15-38/h4,6-7,10-13,18-20,23,34,42H,5,8-9,14-17,21-22H2,1-3H3,(H2,40,41)/p+1	null	CC=C(C)C(=O)OC1(CC2=CC=CC=C2C(C13CC4=C(O3)C=C5C(=C4)C=C(C(=O)O5)C6(CCCCC6)CCO)C7=C[NH+]=C(C=C7)N)C	0.0	""	COCONUT:(CNP0352928 CNP0388135);SuperNatural:(SN00174297)	3145728	635.31245	841.9749999999999	10442_sirius_11185	11185
-6804	1	1	1	3	0.1652046926319839	-468.8812019613746	0.7407035175879397	53.4720295173491	C19H27N5O6	[M + H]+	MZFFIVGWDCAMQT	InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)	null	C1=C(NC2=C1C(=O)NC(=N2)N)CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O	0.600000024	135567033	PubChem:(135567033);PubMed;PubChem class - bio and metabolites	16777282	422.20266	74.8666015625	421_sirius_430	430
-6805	1	1	1	1	0.16519526198329887	-174.69631738314453	0.9999999999999999	49.6187797751293	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31063	1012.1475	12869_sirius_13882	13882
-6806	1	1	1	1	0.16515679630691085	-155.23679591207633	0.9999999999999999	109.54494262857853	C28H46O3	[M + H]+	MBUIFNPNESWHQQ	InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3	null	CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	6.0	9802785;25231493;25231494;25233769	PubChem:(9802785 25231493 25231494 25233769);PubMed;PubChem class - bio and metabolites	16777282	431.3524	1028.2069787048617	13029_sirius_14052	14052
-6807	1	1	3	3	0.16515564992643275	-173.74330394401235	0.9999999999999999	146.161350493012	C23H30O2	[M + H3N + H]+	HGGVUZHIUHCATB	InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)	3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid	CC(=CC(=O)O)C=CC=C(C)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C	7.5	3334074;5289250;9862704;21158866;88398780	PubChem:(3334074 5289250 9862704 21158866 88398780);PubMed;PubChem class - bio and metabolites	16777282	356.25882	572.1444400024415	5829_sirius_6123	6123
-6808	1	1	1	1	0.16514116131186451	-164.0641008619091	0.9999999999999999	65.49039232345835	C25H40O5	[M + H]+	YRLGSSSUMSWYFS	InChI=1S/C25H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-25(28)30-18-24(27)17-29-23(6)26/h10,12,14,16,24,27H,7-9,11,13,15,17-18H2,1-6H3	[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-3,7,11,15-tetra(methyl)hexadeca-2,6,10,14-tetraenoate	CC(=CCCC(=CCCC(=CCCC(=CC(=O)OCC(COC(=O)C)O)C)C)C)C	6.4000001	21588864;21608272;101025386	COCONUT:(CNP0315591);Natural Products:(UNPD58527);PubChem:(21588864 21608272 101025386);SuperNatural:(SN00358268)	3178498	421.29546	663.0222094726563	7642_sirius_8101	8101
-6809	1	1	1	1	0.1651091455741612	-11.701406500999193	0.9999999999999999	87.97000923694011	C26H28O14	[M + Na]+	MMDUKUSNQNWVET	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 3	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O	-2.20000005	182689;185958;442619;442658;3550102;5320110;13644669;11972480;21550921;20841899;21722005;22524412;44182918;44257663;44257664;44257668;44257698;44257700;49794094;93472736;93472737;93472738;93472739;118701405;124871091;124871092;124871093;131707497;133562575;138107387;138454316	HMDB:(33571);SuperNatural:(SN00231419 SN00038590 SN00345022 SN00038593 SN00163779 SN00354425 SN00162112 SN00248264 SN00157186 SN00258880 SN00038591 SN00177899 SN00396586 SN00038592 SN00280441);ZINC bio:(ZINC38139577 ZINC38139578 ZINC38139579 ZINC38139580);additional;MeSH:(182689 442658 3550102 44257663 138454316);PubMed;COCONUT:(CNP0217099 CNP0330566);KNApSAcK:(6177);Natural Products:(UNPD137137 UNPD8691 UNPD100802 UNPD114224 UNPD133735 UNPD138571 UNPD212969 UNPD54546 UNPD172902 UNPD14496 UNPD29294);PubChem:(182689 185958 442619 442658 3550102 5320110 13644669 11972480 21550921 20841899 21722005 22524412 44182918 44257663 44257664 44257668 44257698 44257700 49794094 93472736 93472737 93472738 93472739 118701405 124871091 124871092 124871093 131707497 133562575 138107387 138454316);CHEBI:(139467 9047 7513 142905);PubChem class - bio and metabolites;KEGG:(C10181 C10110)	20488574	587.13817	267.404375	1552_sirius_1592	1592
-6810	1	1	1	3	0.16506065971937775	-353.69907067500935	0.949246231155779	121.69824561874199	C18H19N5O3	[M + Na]+	CNDCJFZFIJPIIM	InChI=1S/C18H19N5O3/c1-11-8-14(15-6-4-5-7-16(15)20-11)9-19-17(24)10-22-13(3)18(23(25)26)12(2)21-22/h4-8H,9-10H2,1-3H3,(H,19,24)	2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylquinolin-4-yl)methyl]acetamide	CC1=NC2=CC=CC=C2C(=C1)CNC(=O)CN3C(=C(C(=N3)C)[N+](=O)[O-])C	2.5	1504530	PubChem:(1504530);PubMed;CHEBI:(116329)	98	376.13945	670.4360900878906	7834_sirius_8316	8316
-6811	1	1	3	3	0.16498588536860492	-348.9869640521425	0.9999999999999999	64.39342381626776	C25H35NO8	[M - H2O + H]+	KNTSMTUFIKIJQO	InChI=1S/C25H35NO8/c1-15(8-4-3-5-9-17(27)12-23(29)30)32-25-21(28)13-22(16(2)33-25)34-24(31)19-14-26-20-11-7-6-10-18(19)20/h6-7,10-11,14-17,21-22,25-28H,3-5,8-9,12-13H2,1-2H3,(H,29,30)	null	CC1C(CC(C(O1)OC(C)CCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.0999999	86289888	COCONUT:(CNP0083083);PubChem:(86289888);CHEBI:(79353)	2097186	460.23415	693.7168750000001	8348_sirius_8901	8901
-6812	1	3	1	3	0.1649472538545948	-329.7163393484505	0.016582914572864323	36.86881309852866	C16H14N4O6S	[M + H]+	VRCLDWDHSUYEHW	InChI=1S/C16H14N4O6S/c1-26-15-6-5-10(7-13(15)20(24)25)14(21)9-27-16(17)18-11-3-2-4-12(8-11)19(22)23/h2-8H,9H2,1H3,(H2,17,18)	null	COC1=C(C=C(C=C1)C(=O)CSC(=NC2=CC(=CC=C2)[N+](=O)[O-])N)[N+](=O)[O-]	3.19051003	""	COCONUT:(CNP0034048);SuperNatural:(SN00140032)	3145728	391.07165	524.8125	4947_sirius_5156	5156
-6813	1	9	1	7	0.16492989280712275	-479.6720882203604	0.01306532663316583	14.54124659503632	C31H45NO9	[M + Na]+	MMZHKHGTQIESKL	InChI=1S/C31H45NO9/c1-28(2,26(37)27(38)39)17-32-24(35)7-8-25(36)41-16-23(34)31(40)14-11-22-20-6-5-18-15-19(33)9-12-29(18,3)21(20)10-13-30(22,31)4/h15,20-22,26,37,40H,5-14,16-17H2,1-4H3,(H,32,35)(H,38,39)	2-hydroxy-4-({4-[(17-hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)-3,3-dimethylbutanoic acid	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCC(C)(C)C(C(=O)O)O)O)C	2.82828832	3664527;16403351;44663797;95372416;95372418;124901350;124901351;124901352;124901353	COCONUT:(CNP0034054 CNP0174403);PubChem:(3664527 16403351 44663797 95372416 95372418 124901350 124901351 124901352 124901353);SuperNatural:(SN00109234 SN00109233);ZINC bio:(ZINC70698363 ZINC70698365)	3153922	598.29727	603.025	6454_sirius_6808	6808
-6814	1	1	1	1	0.16492446237448585	-745.0901033531876	0.9809045226130654	40.774652437907754	C21H28N2O9S	[M + H]+	GHLCSCRDVVEUQD	InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3	Tolpyralate	CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)OC(C)OC(=O)OC	2.4000001	44473182;76956677;76956678	PubChem:(44473182 76956677 76956678);PubChem class - safety and toxic	67108866	485.15963	329.181875	2475_sirius_2548	2548
-6815	1	1	1	1	0.16489151133763166	-141.96532855125503	0.9999999999999999	105.43253137666217	C19H30O10	[M + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	419.19192	350.883125	2763_sirius_2843	2843
-6816	1	2	1	1	0.16484199154624812	-522.6557874773142	0.9979899497487437	38.546368273606674	C32H38N2O9	[M + H]+	ZDIFHDKPJZTRNK	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-10-24(35)29(43-31(36)16-11-25(39-2)30(41-4)26(12-16)40-3)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,11-13,17,21,23-24,27,29,33,35H,8-10,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O)CN4CC3	3.83759737	12314887	COCONUT:(CNP0141761);Natural Products:(UNPD164693);PubChem:(12314887)	2129922	595.26537	619.9784375	6816_sirius_7206	7206
-6817	1	1	1	1	0.1648163711874012	-90.07112648897886	0.9999999999999999	14.085268227719268	C16H17NO3	[M + Na]+	MKWVXVLEKSXJMR	InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)	Oprea1_211388	COC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2)OC	2.76213598	669342	COCONUT:(CNP0316879);Training Set;PubChem:(669342);PubMed	2113602	294.11062	562.6972099002853	5703_sirius_5982	5982
-6818	1	1	1	1	0.16477195902168398	-153.99740670209076	0.9999999999999999	72.03060917470268	C23H26O7	[M + Na]+	FGPFMACOBGPDPV	InChI=1S/C23H26O7/c1-13(24)30-19-8-6-15(10-21(19)27-4)23-17-12-28-22(16(17)11-29-23)14-5-7-18(25-2)20(9-14)26-3/h5-10,16-17,22-23H,11-12H2,1-4H3	[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] acetate	CC(=O)OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	2.70000005	21722916;21722944;102056189	PubChem:(21722916 21722944 102056189);COCONUT:(CNP0080476)	2097154	437.15788	670.9122264099121	7891_sirius_8383	8383
-6819	1	1	1	1	0.16470048416018457	-157.5289507592733	0.9999999999999999	54.21261364164441	C14H15NO3	[M + Na]+	VMNGEGPLZYRNAA	InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2	4-[[hydroxy-[(4-hydroxyphenyl)methyl]amino]methyl]phenol	C1=CC(=CC=C1CN(CC2=CC=C(C=C2)O)O)O	2.0999999	5317532	COCONUT:(CNP0165330);Natural Products:(UNPD110453);PubChem:(5317532);SuperNatural:(SN00158302)	3178498	268.0948	484.39578125	4318_sirius_4474	4474
-6820	1	1	2	2	0.16468747291848185	-316.39366053882105	0.9989949748743717	34.33804352325088	C28H30N2O4	[M + H]+	LNCQVUMJUZJEIR	InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)	null	C1CC1N(CC2=CC=CC=C2OCCCCCC(=O)O)C(=O)C3=CC=C(C=C3)C4=CN=CC=C4	4.5	86281821;121270126;121270183;130304084	PubChem:(86281821 121270126 121270183 130304084);PubChem class - bio and metabolites	16777218	459.22873	701.885625	8481_sirius_9042	9042
-6821	1	4	1	4	0.1646817755927339	-373.4527991838583	0.011055276381909548	121.5135307965968	C22H27N3O7	[M + H]+	YYRCIPKRKLXGIP	InChI=1S/C22H27N3O7/c1-15(27)25-20(22(29)30)6-7-21(28)24-9-8-16-2-4-18(5-3-16)31-12-17-10-19(32-13-17)11-23-14-26/h2-5,10,13-14,20H,6-9,11-12H2,1H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)	null	CC(=O)NC(CCC(=O)NCCC1=CC=C(C=C1)OCC2=COC(=C2)CNC=O)C(=O)O	0.400000006	42627268	PubChem:(42627268);PubChem class - bio and metabolites	16777218	446.19415	676.46	8055_sirius_8569	8569
-6822	1	1	1	1	0.16466810857654857	-49.79080974865389	0.9999999999999999	77.24097273587097	C22H30O6	[M - H2O + H]+	RCYOEYNMEUHMEP	InChI=1S/C22H30O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-8,11-12,17-18,23-24H,9-10,13-14H2,1-4H3	ACMC-20lxsl	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC)OC)CO)OC	3.20000005	291725;11025576;13989916;92147509	COCONUT:(CNP0180152);Natural Products:(UNPD187811);PubChem:(291725 11025576 13989916 92147509);SuperNatural:(SN00316380);ZINC bio:(ZINC14437643)	3186690	373.20137	471.38	4153_sirius_4298	4298
-6823	1	1	1	1	0.1646653480741135	-452.9477460114771	0.9999999999999999	73.17135444694769	C34H42N2O6	[M + H]+	MYKURCFTIZBVPS	InChI=1S/C34H42N2O6/c1-6-21-20-35-11-9-22-16-30(38-2)32(40-4)18-25(22)27(35)14-24(21)15-28-26-19-33(41-5)31(39-3)17-23(26)10-12-36(28)34(37)29-8-7-13-42-29/h7-8,13,16-19,21,24,27-28H,6,9-12,14-15,20H2,1-5H3	[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=CO6)OC)OC)OC)OC	5.69999981	1774306;1774307;3834467;6352136;95050007;95050008;99843564;124835926	COCONUT:(CNP0065118 CNP0338302);PubChem:(1774306 1774307 3834467 6352136 95050007 95050008 99843564 124835926);SuperNatural:(SN00105382 SN00105381);PubMed;ZINC bio:(ZINC64373444 ZINC64373446)	3153986	575.31223	730.125	9081_sirius_9701	9701
-6824	1	1	1	1	0.1646130937310643	-167.4446928280796	0.9999999999999999	154.5035475722836	C19H30O11	[M + H3N + H]+	IRKFOLIBBQDADK	InChI=1S/C19H30O11/c1-4-26-12-5-9-10(17(24)25-3)7-27-18(13(9)8(2)28-12)30-19-16(23)15(22)14(21)11(6-20)29-19/h7-9,11-16,18-23H,4-6H2,1-3H3	null	CCOC1CC2C(C(O1)C)C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O	-0.899999976	25178023;74399180;102004657;102594480;125126805;124585685;125416063;125416064;125416065;125416066;129008844;138114878	COCONUT:(CNP0087160);Training Set;PubChem:(25178023 74399180 102004657 102594480 125126805 124585685 125416063 125416064 125416065 125416066 129008844 138114878)	2113538	452.21314	304.01125	2127_sirius_2184	2184
-6825	1	1	2	2	0.1645817635766862	-64.24621579767513	0.9999999999999999	209.89133275258826	C23H26O8	[M - H2O + H]+	AIIBKXWZZGYRAR	InChI=1S/C23H26O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3	(3S,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one	COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)OC)OC	3.70000005	5272813;11464574	COCONUT:(CNP0168610);KNApSAcK:(35775);Natural Products:(UNPD44995 UNPD46856 UNPD75996);PubChem:(5272813 11464574);SuperNatural:(SN00292872 SN00295320 SN00325853);PubMed	3178578	413.16014	704.3802294921875	8566_sirius_9136	9136
-6826	1	1	1	1	0.1645434796590874	-57.57647731034299	0.9999999999999999	93.73947294242036	C15H28O10	[M + H3N + H]+	DANFNCOJRRFMIO	InChI=1S/C15H28O10/c1-3-7(2)24-13-11(19)10(18)9(17)8(25-13)4-22-14-12(20)15(21,5-16)6-23-14/h7-14,16-21H,3-6H2,1-2H3	null	CCC(C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-2.5	90657337;101682559;131753087	COCONUT:(CNP0165178);HMDB:(41255);Natural Products:(UNPD193392);PubChem:(90657337 101682559 131753087);SuperNatural:(SN00279095);PubChem class - bio and metabolites;Biocyc:(CPD-15071)	19957770	386.20288	208.20567070961	907_sirius_933	933
-6827	1	1	1	2	0.16449770009309064	-187.62996281821083	0.976381909547739	22.19313306650881	C21H30O8	[M + Na]+	XUCKYCQJMPCOTH	InChI=1S/C21H30O8/c1-9-7-15-14(10(2)20(25)29-15)8-21(6)16(9)17(26-11(3)22)18(27-12(4)23)19(21)28-13(5)24/h9-10,14-19H,7-8H2,1-6H3	Hymenolane	CC1CC2C(CC3(C1C(C(C3OC(=O)C)OC(=O)C)OC(=O)C)C)C(C(=O)O2)C	2.5999999	173848;319941;14488513;92264300;92264301;92264302;92264303	COCONUT:(CNP0207124);KNApSAcK:(21167);Natural Products:(UNPD153811 UNPD54323);PubChem:(173848 319941 14488513 92264300 92264301 92264302 92264303);SuperNatural:(SN00375143 SN00342879);PubChem class - safety and toxic;PubMed	70287442	433.18386	402.8778125	3361_sirius_3472	3472
-6828	1	1	1	1	0.1644553711973791	-76.91674674590278	0.9999999999999999	186.28541307594293	C20H22O5	[M + H]+	YSFQCTIEWTYEKD	InChI=1S/C20H22O5/c1-13(9-15-5-7-17(21)19(11-15)23-3)25-14(2)10-16-6-8-18(22)20(12-16)24-4/h5-12,21-22H,1-4H3	null	CC(=CC1=CC(=C(C=C1)O)OC)OC(=CC2=CC(=C(C=C2)O)OC)C	4.50730467	""	COCONUT:(CNP0226974);Natural Products:(UNPD45499);SuperNatural:(SN00391429)	3178496	343.15424	523.1187500000001	4918_sirius_5124	5124
-6829	1	1	3	3	0.16441996178206317	-40.642460953172936	0.9999999999999999	127.19487203196017	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17978	837.62265625	10394_sirius_11136	11136
-6830	1	3	1	4	0.16437653567012483	-237.4626413418361	0.021105527638190954	17.905902963787184	C17H26O6	[M + Na]+	VOWGEZVKTJIMKD	InChI=1S/C17H26O6/c1-9(2)13-11(21-10(3)19)7-17(8-18)12(22-17)5-6-16(4)15(23-16)14(13)20/h8-9,11-15,20H,5-7H2,1-4H3	null	CC(C)C1C(CC2(C(O2)CCC3(C(C1O)O3)C)C=O)OC(=O)C	1.0	11255850;102397902	COCONUT:(CNP0294431);KNApSAcK:(42887);Natural Products:(UNPD149895);PubChem:(11255850 102397902);SuperNatural:(SN00257852)	3178514	349.16076	675.79	8021_sirius_8528	8528
-6831	1	1	2	2	0.16434084462034648	-56.821092668224914	0.9999999999999999	85.20883696139443	C20H24O6	[M - H2O + H]+	VROIYIJLFIRSJU	InChI=1S/C20H24O6/c1-26-19-12-14(11-18(24)20(19)25)6-8-15(21)5-3-2-4-13-7-9-16(22)17(23)10-13/h7,9-12,22-25H,2-6,8H2,1H3	null	COC1=CC(=CC(=C1O)O)CCC(=O)CCCCC2=CC(=C(C=C2)O)O	3.20000005	100642075	COCONUT:(CNP0126174);Natural Products:(UNPD214405);Training Set;PubChem:(100642075);additional	2670594	343.15429	617.595	6766_sirius_7152	7152
-6832	1	1	1	1	0.16426134514467214	-302.890069538631	0.9999999999999999	158.36795816149512	C17H29NO	[M + H]+	JGXUWMTXFIOODY	InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-11-14-18-15-16-12-9-10-13-17(16)19/h9-10,12-13,18-19H,2-8,11,14-15H2,1H3	ACMC-20mbbj	CCCCCCCCCCNCC1=CC=CC=C1O	6.0	60212	PubChem:(60212);PubChem class - safety and toxic	67108866	264.23233	860.6483447265625	10696_sirius_11462	11462
-6833	1	1	1	1	0.16419967531109803	-291.1683729318492	0.9999999999999999	25.433852697995626	C16H19NO6	[M + Na]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	344.11082	450.5257421875	3889_sirius_4016	4016
-6834	1	1	1	1	0.16419485982070303	-136.65046231214313	0.9999999999999999	115.36307727959408	C19H30O10	[M + H3N + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	436.21826	313.75433016841816	2253_sirius_2312	2312
-6835	1	1	1	1	0.16415458805616379	-182.6863949353311	0.9999999999999999	74.0297948725444	C15H23NO	[M + H]+	KCDOVRRODRAKCG	InChI=1S/C15H23NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3	null	CC=CCCC=CC=CC(=O)N1CCCCC1	3.29999995	14427413	COCONUT:(CNP0370028);Natural Products:(UNPD70599);PubChem:(14427413)	2129922	234.18541	766.6245805358888	9578_sirius_10244	10244
-6836	1	1	1	1	0.16409212988612065	-74.56650085932593	0.9999999999999999	171.41733455626195	C22H26O7	[M + H]+	JRKSCKPVDJGMNY	InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)O)OC)C	3.9000001	24796591;134950805	COCONUT:(CNP0180831);Natural Products:(UNPD60780);PubChem:(24796591 134950805);SuperNatural:(SN00271008 SN00143732)	3178498	403.17566	603.18419921875	6450_sirius_6803	6803
-6837	1	1	3	3	0.16405961536257951	-142.27576077841678	0.9999999999999999	50.94697941058215	C15H18O3	[M + H]+	CPPLWBNAWKMJON	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene	CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C	4.0	16737471	COCONUT:(CNP0273028);KNApSAcK:(38467);Natural Products:(UNPD57547);PubChem:(16737471);CHEBI:(65414);MeSH:(16737471);PubMed	2130038	247.13308	629.4929261779785	7032_sirius_7439	7439
-6838	1	1	1	1	0.16403549714776464	-654.5064641043188	0.9959798994974873	39.68823469853935	C48H68N2O6	[M + H]+	KTJDIHVSYFNWSZ	InChI=1S/C48H68N2O6/c1-31(38-16-15-32(2)46(55)50-42(36-12-5-6-13-36)27-35-11-8-10-34(25-35)26-38)9-7-14-40(30-53)41-19-21-48(45(41)54)44-37(20-24-51)17-18-39(43(44)33(3)29-52)28-47(48,56)22-23-49-4/h7-11,14-15,17-18,25,29,36-39,41-42,44-46,49-51,53-56H,1,5-6,12-13,16,19-24,26-28,30H2,2-4H3	null	CC1=CCC(CC2=CC(=CC=C2)CC(NC1O)C3CCCC3)C(=C)C=CC=C(CO)C4CCC5(C4O)C6C(C=CC(C6=C(C)C=O)CC5(CCNC)O)CCO	7.36665344	""	COCONUT:(CNP0029707 CNP0390382);SuperNatural:(SN00169763)	3145728	769.51416	858.1659570312501	10672_sirius_11434	11434
-6839	1	1	1	1	0.16400438495685335	-158.3795506266948	0.9999999999999999	53.65937603318598	C18H17NO3	[M + Na]+	SOTWSEPIXMUMOY	InChI=1S/C18H17NO3/c1-21-16-7-3-13(4-8-16)15(12-19)11-18(20)14-5-9-17(22-2)10-6-14/h3-10,15H,11H2,1-2H3	2,4-bis(4-methoxyphenyl)-4-oxobutanenitrile	COC1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)OC)C#N	2.9000001	773823;773824;317533	COCONUT:(CNP0361672);PubChem:(773823 773824 317533);ZINC bio:(ZINC00259291 ZINC00259293)	2105346	318.11046	576.3855709103475	5940_sirius_6244	6244
-6840	1	3	1	4	0.16399604432764364	-258.1221735049838	0.1964824120603015	7.484877161870076	C21H29NO3	[M + Na]+	OBQPWRJUZHGREQ	InChI=1S/C21H29NO3/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h10,13,17,24H,1,5-9,11,22H2,2-4H3	Smenospongine	CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)N)O)CCCC2=C)C	3.79999995	329493;3081931;10617363;13946368;10360092;101759833	COCONUT:(CNP0261594 CNP0334148);KNApSAcK:(32168);Natural Products:(UNPD5817 UNPD158686 UNPD117624 UNPD116271);PubChem:(329493 3081931 10617363 13946368 10360092 101759833);SuperNatural:(SN00337627 SN00394250 SN00398617 SN00265846);additional;MeSH:(3081931 10617363);PubMed	3702870	366.20432	652.3045312500001	7522_sirius_7976	7976
-6841	1	1	1	1	0.163975813089989	-126.58589849774262	0.9999999999999999	146.16349478142652	C21H22O4	[M + H]+	ZUGCRBMNFSAUOC	InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3	(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	CC(=CCC1=CC(=C(C=C1OC)O)C(=O)C=CC2=CC=C(C=C2)O)C	5.4000001	5321765;69473510	COCONUT:(CNP0263976);KNApSAcK:(7070);Natural Products:(UNPD139057 UNPD211990);PubChem:(5321765 69473510);SuperNatural:(SN00159667);ZINC bio:(ZINC19816069);PubChem class - bio and metabolites;PubMed	19963986	339.15932	632.73462890625	7110_sirius_7523	7523
-6842	1	1	1	1	0.16392275756659305	-99.10915055703467	0.9999999999999999	133.54313699195646	C18H14O4	[M + H]+	DPIAJERHFDBLPT	InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3	Oprea1_018493	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3	3.77606177	268208	COCONUT:(CNP0256039);HMDB:(29364);KNApSAcK:(9395);Natural Products:(UNPD38623);PubChem:(268208);SuperNatural:(SN00043909);ZINC bio:(ZINC00189892);additional;PubChem class - bio and metabolites;Training Set;PubMed	20504666	295.09692	593.56421875	6304_sirius_6647	6647
-6843	1	1	1	1	0.16391282506664664	-422.97597022297145	0.9999999999999999	73.52934420580442	C35H46O8	[M + H3N + H]+	SJTLTQOXTPVUHS	InChI=1S/C35H46O8/c1-6-7-8-9-13-16-26(37)43-34-19-22(3)33-18-21(2)30(42-31(40)23-14-11-10-12-15-23)35(33,41)28(38)24(20-36)17-25(29(33)39)27(34)32(34,4)5/h10-12,14-15,17-18,22,25,27-28,30,36,38,41H,6-9,13,16,19-20H2,1-5H3	null	CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)C)C4=O)CO)O)O)OC(=O)C5=CC=CC=C5)C)C	4.80000019	24827677;101847732	COCONUT:(CNP0241178);Natural Products:(UNPD131591);PubChem:(24827677 101847732);SuperNatural:(SN00377935)	3178498	612.35362	850.6875	10561_sirius_11311	11311
-6844	1	1	1	1	0.16388383945246726	-10.903964528382446	0.9999999999999999	73.7754099647082	C26H28O14	[M + Na]+	MMDUKUSNQNWVET	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2	Vicenin 3	C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O	-2.20000005	182689;185958;442619;442658;3550102;5320110;13644669;11972480;21550921;20841899;21722005;22524412;44182918;44257663;44257664;44257668;44257698;44257700;49794094;93472736;93472737;93472738;93472739;118701405;124871091;124871092;124871093;131707497;133562575;138107387;138454316	HMDB:(33571);SuperNatural:(SN00231419 SN00038590 SN00345022 SN00038593 SN00163779 SN00354425 SN00162112 SN00248264 SN00157186 SN00258880 SN00038591 SN00177899 SN00396586 SN00038592 SN00280441);ZINC bio:(ZINC38139577 ZINC38139578 ZINC38139579 ZINC38139580);additional;MeSH:(182689 442658 3550102 44257663 138454316);PubMed;COCONUT:(CNP0217099 CNP0330566);KNApSAcK:(6177);Natural Products:(UNPD137137 UNPD8691 UNPD100802 UNPD114224 UNPD133735 UNPD138571 UNPD212969 UNPD54546 UNPD172902 UNPD14496 UNPD29294);PubChem:(182689 185958 442619 442658 3550102 5320110 13644669 11972480 21550921 20841899 21722005 22524412 44182918 44257663 44257664 44257668 44257698 44257700 49794094 93472736 93472737 93472738 93472739 118701405 124871091 124871092 124871093 131707497 133562575 138107387 138454316);CHEBI:(139467 9047 7513 142905);PubChem class - bio and metabolites;KEGG:(C10181 C10110)	20488574	587.13806	258.28359375	1426_sirius_1463	1463
-6845	1	1	1	1	0.16383772354961076	-78.00087738050235	0.9999999999999999	178.40727814667252	C20H22O5	[M + H]+	JPDORDSJPIKURD	InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3	4-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C	3.9000001	11537446;11573701;10088741;11078392;13844298;13844299;13844301;11256357;10450045;25128543;53360432;58271395;102260957;102260958;102260959;122389430	COCONUT:(CNP0150015);HMDB:(30859);KNApSAcK:(24173);Natural Products:(UNPD40075 UNPD18760 UNPD29012 UNPD35288 UNPD143441 UNPD171175 UNPD20320 UNPD63421 UNPD183445);PubChem:(11537446 11573701 10088741 11078392 13844298 13844299 13844301 11256357 10450045 25128543 53360432 58271395 102260957 102260958 102260959 122389430);SuperNatural:(SN00385765 SN00300575 SN00354616 SN00285209 SN00358376 SN00319568 SN00228133 SN00314107 SN00395131);PubChem class - bio and metabolites;MeSH:(11573701 13844298 13844299 53360432);PubMed	19955806	343.15463	541.8641015625001	5304_sirius_5541	5541
-6846	1	1	1	1	0.1638055177751356	-124.263948781954	0.9999999999999999	47.588579600728444	C14H17NO	[M + Na]+	WYWJSGONLKGLJA	InChI=1S/C14H17NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,10-11,13H,12H2,1-3H3,(H,15,16)	null	CC=CC#CC#CC=CC(=O)NCC(C)C	3.0999999	14015861	COCONUT:(CNP0118230);Natural Products:(UNPD122641);PubChem:(14015861)	2129922	238.12051	630.6075000000001	7050_sirius_7459	7459
-6847	1	1	1	3	0.16377023462888327	-584.4817936479171	0.10653266331658293	26.797697373316026	C27H34N2O9	[M + H]+	XBAMJZTXGWPTRM	InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3	Isovincoside	COC(=O)C1=COC(C(C1CC2C3=C(CCN2)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O	0.600000024	161336;3262516;10324718;21123954;25200341;44123291;101552461;101202900;101202901;101289755;135070027;139249301	additional;MeSH:(161336);Plantcyc:(STRICTOSIDINE);PubMed;COCONUT:(CNP0187549);KNApSAcK:(29058);Natural Products:(UNPD125719 UNPD92075 UNPD92594 UNPD10671 UNPD15801);PubChem:(161336 3262516 10324718 21123954 25200341 44123291 101552461 101202900 101202901 101289755 135070027 139249301);CHEBI:(58193 17559);PubChem class - bio and metabolites;KEGG:(C03470);Training Set;Biocyc:(STRICTOSIDINE)	19581302	531.2344	463.91625	4065_sirius_4206	4206
-6848	1	3	1	3	0.16366195362550187	-121.47263642424906	0.7557788944723616	46.48407149707744	C19H36N6O4	[M + Na]+	SEQYPUIPGIGBNQ	InChI=1S/C19H36N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h10-12,14-16H,6-9H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)	null	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	0.290878624	10623413;10386993;44267534	COCONUT:(CNP0311724);Natural Products:(UNPD6988);PubChem:(10623413 10386993 44267534);SuperNatural:(SN00272740);additional;Training Set;PubMed	3719234	435.27048	900.3824999999999	11235_sirius_12035	12035
-6849	1	1	1	1	0.16363160122208473	-363.3333886584581	0.9994974874371858	43.30174454083501	C19H29NO8	[M + H]+	OCDRLZFZBHZTKQ	InChI=1S/C19H29NO8/c1-11-9-19(26,12(2)21)17(24)28-14-6-8-20(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,21,25-26H,6-10H2,1-4H3	4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione	CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O	0.200000003	3713463;102059844;132282057	COCONUT:(CNP0114098);PubChem:(3713463 102059844 132282057);CHEBI:(136473);KEGG Mine	8592031778	400.19755	357.33875	2846_sirius_2930	2930
-6850	1	1	1	1	0.1634936052330191	-180.332778425337	0.9999999999999999	67.32666227285779	C17H12O9	[M + H]+	FWVFILVRVDATBK	InChI=1S/C17H12O9/c1-22-6-4-5-7-8-9(17(21)26-12(7)10(6)18)14(23-2)15(24-3)11(19)13(8)25-16(5)20/h4,18-19H,1-3H3	null	COC1=C(C2=C3C(=C1)C(=O)OC4=C(C(=C(C(=C34)C(=O)O2)OC)OC)O)O	1.95054078	""	COCONUT:(CNP0249121);SuperNatural:(SN00244136)	3145728	361.05566	438.14425781250003	3709_sirius_3828	3828
-6851	1	1	1	1	0.16342759039722496	-130.51574407318765	0.9999999999999999	154.99184046522396	C23H26O7	[M + H3N + H]+	RNIZTMIJCBCDBR	InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3	Neokadsuranin	CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C	3.9000001	338282;16745509;44567511;44575997;98263767;98394391;98394392;98394393;138112196	COCONUT:(CNP0251883);KNApSAcK:(39536);Natural Products:(UNPD75999 UNPD183458 UNPD118436 UNPD120353);PubChem:(338282 16745509 44567511 44575997 98263767 98394391 98394392 98394393 138112196);SuperNatural:(SN00366478 SN00251745);MeSH:(338282 44567511 44575997);PubMed	3178582	432.20224	709.99265625	8688_sirius_9266	9266
-6852	1	1	1	1	0.16339517850570753	-51.73689957257145	0.9999999999999999	102.03874008497172	C22H26O7	[M + H3N + H]+	HOCAAINDJYNCFZ	InChI=1S/C22H26O7/c1-24-16-6-5-12(7-17(16)25-2)21-14-10-29-22(15(14)11-28-21)13-8-18(26-3)20(23)19(9-13)27-4/h5-9,14-15,21-23H,10-11H2,1-4H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC)OC	2.75541711	""	COCONUT:(CNP0270766);Natural Products:(UNPD143429);SuperNatural:(SN00283706)	3178496	420.20211	663.92375	7672_sirius_8135	8135
-6853	1	1	1	1	0.1633835296103698	-306.3910181839546	0.9994974874371858	23.770910669850785	C17H21NO6	[M + Na]+	OBNOKSXNVHPTQN	InChI=1S/C17H21NO6/c1-10(20)14-15(18(7-4-8-19)17(22)16(14)21)11-5-6-12(23-2)13(9-11)24-3/h5-6,9,15,19,21H,4,7-8H2,1-3H3	3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one	CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCCO)O	0.899999976	3358643;7068126;7068127	COCONUT:(CNP0399624);PubChem:(3358643 7068126 7068127);SuperNatural:(SN00065033 SN00065032);ZINC bio:(ZINC03984464 ZINC03984466)	3153922	358.12652	520.8457934843935	4877_sirius_5082	5082
-6854	1	1	3	3	0.16332164784244077	-51.576782301283	0.9999999999999999	72.19144770621818	C11H18O4	[M + H]+	PRHYKPOPIDLQKJ	InChI=1S/C11H18O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h6,8H,1-5,7,9H2,(H,12,13)(H,14,15)	2-Undecenedioic acid	C(CCCC=CC(=O)O)CCCC(=O)O	2.49668002	15369586;54204136;59435158	COCONUT:(CNP0037679 CNP0326959);PubChem:(15369586 54204136 59435158);SuperNatural:(SN00028379);ZINC bio:(ZINC31154979);additional;Training Set	3694594	215.12812	272.33375	1637_sirius_1679	1679
-6855	1	1	1	1	0.1633118067093081	-738.9475112515821	0.9999999999999999	100.58740102669161	C37H44N2O7	[M + H]+	QEJKHOBJHAZGKF	InChI=1S/C37H44N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7-8,10-11,17,20,24-25,27-28,31,34,39,41-44H,6,9,12-16,18-19,21,38H2/p+1	null	C1C[NH2+]CCC1OC2=C3C4CC(C(C3=CC(=C2O)O)C(C=C4)C(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6	0.0	""	COCONUT:(CNP0095587 CNP0121366);SuperNatural:(SN00175831)	3145728	629.32322	649.7925	7479_sirius_7931	7931
-6856	1	6	2	10	0.16330033653772794	-585.5406882961753	0.606532663316583	29.496068765668774	C37H50N2O5	[M + H]+	IKNPVNBLZDSCOD	InChI=1S/C37H50N2O5/c1-3-4-7-34-27(23-40)19-30(44-34)10-8-25-9-11-33(42)35(17-25)43-16-13-29-20-31-32(22-38-21-24(2)41)37-14-5-6-28(37)18-26(12-15-37)36(31)39-29/h9,11-12,15,17,19-20,24,26,28,32,38-42H,3-8,10,13-14,16,18,21-23H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC4=C(N3)C5CC6CCCC6(C4CNCC(C)O)C=C5)CO	7.75782347	""	COCONUT:(CNP0300298)	2097152	603.37993	891.65875	11119_sirius_11905	11905
-6857	1	1	1	1	0.16329357851857615	-120.38796097296888	0.9999999999999999	79.75497584118116	C19H18O7	[M + H]+	HFEGSXJVQVCMQT	InChI=1S/C19H18O7/c1-21-16-8-15-17(19(23-3)18(16)22-2)11(20)7-13(26-15)10-4-5-12-14(6-10)25-9-24-12/h4-6,8,13H,7,9H2,1-3H3	null	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC4=C(C=C3)OCO4)OC)OC	2.5999999	101630421	COCONUT:(CNP0379989);Natural Products:(UNPD55028);PubChem:(101630421);SuperNatural:(SN00333967)	3178498	359.11273	617.76	6782_sirius_7170	7170
-6858	1	6	1	6	0.16327389130166087	-370.2755168969812	0.02060301507537689	19.74723077513068	C32H38N2O9	[M + Na]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	617.24785	651.45	7506_sirius_7960	7960
-6859	1	1	1	1	0.16325532213316604	-64.52070275341147	0.9999999999999999	131.09010992976212	C11H12O4	[M + H]+	DXIRJLBDSXBZCS	InChI=1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3	Dimethyl 2-methylterephthalate	CC1=C(C=CC(=C1)C(=O)OC)C(=O)OC	2.0	84245	NORMAN:(NS00024603);PubChem:(84245);PubMed	262210	209.08117	496.4475	4507_sirius_4677	4677
-6860	1	1	1	1	0.1631732962905187	-258.7570288787984	0.9999999999999999	52.664802921207745	C34H40O9	[M + H]+	GMGSZVODNUAEBY	InChI=1S/C34H40O9/c1-17-20(19-11-12-40-31(19)38)13-21-26(17)34(4)22(14-25(36)39-5)33(3)24(43-30(37)18-9-7-6-8-10-18)15-23(35)32(2)16-41-27(28(32)33)29(34)42-21/h6-11,20-24,27-29,35H,12-16H2,1-5H3	null	CC1=C2C(CC1C3=CCOC3=O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C7=CC=CC=C7)C)CC(=O)OC)C	3.0999999	71681600	COCONUT:(CNP0284607);Natural Products:(UNPD213428);PubChem:(71681600)	2129922	593.27556	951.8239891502656	12051_sirius_12943	12943
-6861	1	1	2	2	0.16316792326220525	-98.58800072284396	0.9999999999999999	155.7451402628099	C21H26O7	[M - H2O + H]+	VHPGOJGVTLKOMR	InChI=1S/C21H26O7/c1-6-7-13-8-15(22)21(18(9-13)27-5)28-12(2)19(23)14-10-16(25-3)20(24)17(11-14)26-4/h6-12,19,22-24H,1-5H3	null	CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)O)OC)O)O	3.49454808	""	COCONUT:(CNP0386332);Natural Products:(UNPD202889)	2129920	373.16508	665.6941601562501	7706_sirius_8173	8173
-6862	1	1	1	1	0.16315766221498518	-226.00416424547697	0.9999999999999999	73.56019165208912	C22H20N2O6	[M + H]+	QRZNNXHVRRVPLD	InChI=1S/C22H20N2O6/c1-2-29-21(27)15-9-5-6-10-16(15)23-19(26)17-11-12-18(25)24(17)20-13-7-3-4-8-14(13)22(28)30-20/h3-10,17,20H,2,11-12H2,1H3,(H,23,26)	ethyl 2-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]benzoate	CCOC(=O)C1=CC=CC=C1NC(=O)C2CCC(=O)N2C3C4=CC=CC=C4C(=O)O3	2.70000005	1751055;1751057;4671539;7083950;7083952;16398961	COCONUT:(CNP0190407);PubChem:(1751055 1751057 4671539 7083950 7083952 16398961);SuperNatural:(SN00070626 SN00070625);ZINC bio:(ZINC04046496 ZINC04046498)	3153922	409.14038	429.65250000000003	3607_sirius_3724	3724
-6863	1	1	1	1	0.162985276317706	-45.207187945139836	0.9999999999999999	174.16250612206338	C15H20O2	[M - H2O + H]+	OTDVFDVEFZSECW	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3	Alloalantolactone	CC1=C2CC3C(CC2(CCC1)C)OC(=O)C3=C	3.0	315677;474518;6545095	COCONUT:(CNP0199574);HMDB:(36119);KNApSAcK:(12881);Natural Products:(UNPD31398 UNPD8225);PubChem:(315677 474518 6545095);SuperNatural:(SN00247857 SN00302063);PubChem class - bio and metabolites;PubMed	19955802	215.14354	697.3987133425949	8411_sirius_8969	8969
-6864	1	1	1	1	0.16284843219655792	-418.79527327096275	0.9984924623115576	45.08637711087999	C29H34N2O8	[M + Na]+	SZNJLZSXOGIOOZ	InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33)	null	COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC	2.9000001	51052152	COCONUT:(CNP0371136 CNP0397872);PubChem:(51052152);SuperNatural:(SN00106144);ZINC bio:(ZINC70666072)	3153922	561.22209	472.3175	4170_sirius_4317	4317
-6865	1	1	1	1	0.16284278178556655	-337.4367912952196	0.9999999999999999	96.57381353433183	C37H55NO8	[M + H]+	WLTUZUAMTIPVOS	InChI=1S/C37H54NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40,42-43H,7-10,12-19H2,1-5H3/q-1/p+1	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C([NH2+]3)[O-])O)(C)O	0.0	""	COCONUT:(CNP0180556)	2097152	642.40092	920.7871875	11543_sirius_12381	12381
-6866	1	1	1	1	0.16282619692060848	-347.440405077439	0.0	91.99683999390759	C24H29NO6	[M + H]+	MJAIGHGDMDYBHJ	InChI=1S/C24H29NO6/c1-16-10-17-13-22(28-4)23(29-5)15-21(17)24(25-16)18-11-19(30-8-6-26-2)14-20(12-18)31-9-7-27-3/h10-15H,6-9H2,1-5H3	ACMC-20mred	CC1=CC2=CC(=C(C=C2C(=N1)C3=CC(=CC(=C3)OCCOC)OCCOC)OC)OC	3.79999995	130386	MeSH:(130386);PubChem:(130386);PubMed	70	428.20727	608.7946093749999	6592_sirius_6960	6960
-6867	1	1	3	3	0.16281026508241025	-78.04106768813631	0.9999999999999999	126.94900582690526	C22H28O7	[M - H4O2 + H]+	YHXRGUWLQJECEW	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	Biondinin B	COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC	1.89999998	10549202;16637732;16105436;16105440;102021579;101692673	COCONUT:(CNP0231513);KNApSAcK:(645);Natural Products:(UNPD169744 UNPD84190 UNPD129270);PubChem:(10549202 16637732 16105436 16105440 102021579 101692673);SuperNatural:(SN00388024 SN00384471 SN00263490);KEGG:(C17849)	3178770	369.17036	657.5921370697022	7583_sirius_8037	8037
-6868	1	1	1	1	0.1627904494232221	-207.06723225664192	0.9999999999999999	61.601579238486224	C22H23NO4	[M + H]+	RFKQJTRWODZPHF	InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1	Dehydrocorydalin	CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC	4.0999999	34781	SuperNatural:(SN00155849);ZINC bio:(ZINC00597214);additional;MeSH:(34781);PubMed;COCONUT:(CNP0085717 CNP0097839);Natural Products:(UNPD89402);PubChem:(34781);CHEBI:(81342);KEGG:(C17790);PubChem class - safety and toxic;Training Set	70836582	366.17029	579.8595312499999	6030_sirius_6352	6352
-6869	1	1	1	1	0.1627638357171645	-205.32633324876855	0.9999999999999999	88.83176853731398	C20H25NO4	[M - H2O + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	326.17596	594.74234375	6314_sirius_6658	6658
-6870	1	1	1	1	0.16275433838760758	-583.0724324787337	0.9999999999999999	99.5042196769369	C33H47NO6	[M + H]+	YLDXDJDYDUJIIP	InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)	(8xi,9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-oxobutanoate	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CCCCC5)O)C	5.29260206	16405763;99569588;124900830;124900832;124488815;124488816;133549034	COCONUT:(CNP0259290);PubChem:(16405763 99569588 124900830 124900832 124488815 124488816 133549034);SuperNatural:(SN00110708 SN00110710 SN00110709 SN00110707);ZINC bio:(ZINC70705601 ZINC70705604 ZINC70705607 ZINC70705614)	3153922	554.34837	519.1724999999999	4847_sirius_5050	5050
-6871	1	1	1	1	0.16273764302894272	-397.83008908847955	0.9999999999999999	45.4604921737008	C27H36N2O7	[M + H]+	XSKNTWZNGHYQNJ	InChI=1S/C27H36N2O7/c1-8-16(2)24(26(30)36-7)28-27(31)29-12-11-17-13-22(34-5)23(35-6)15-19(17)25(29)18-9-10-20(32-3)21(14-18)33-4/h9-10,13-16,24-25H,8,11-12H2,1-7H3,(H,28,31)	methyl (2S)-2-[[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylpentanoate	CCC(C)C(C(=O)OC)NC(=O)N1CCC2=CC(=C(C=C2C1C3=CC(=C(C=C3)OC)OC)OC)OC	4.30000019	16407583;25581275;25581280;40854645;40854647	COCONUT:(CNP0392213);PubChem:(16407583 25581275 25581280 40854645 40854647);SuperNatural:(SN00089766 SN00089765 SN00081950 SN00081949);ZINC bio:(ZINC08879188 ZINC08879191 ZINC12891332 ZINC12891338)	3153922	501.25991	412.5321875	3450_sirius_3564	3564
-6872	1	1	1	1	0.16271608831693515	-455.3949050755577	0.9999999999999999	78.00215483285098	C30H41NO4	[M + H]+	KIIPWXWTCHRTLY	InChI=1S/C30H41NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23-24,32H,9-10,14-16H2,1-8H3	1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanol	CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(CC3C4=C(C5=C(C=C4CCN3C)OCO5)OC)O)C)(C)C	6.5999999	1745354;5252890;6567712;6567713;51449178;95796263;98367868	COCONUT:(CNP0130228 CNP0326406);PubChem:(1745354 5252890 6567712 6567713 51449178 95796263 98367868);SuperNatural:(SN00083291 SN00083289 SN00051838 SN00083290 SN00112826 SN00099441);ZINC bio:(ZINC02087357 ZINC08964506 ZINC08964507 ZINC08964508 ZINC33803336 ZINC72332786)	3153922	480.31122	697.1568750000001	8401_sirius_8958	8958
-6873	1	1	1	1	0.1626372909100557	-32.254198581395826	0.9999999999999999	122.85369824636807	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.19545	799.7901232521955	9947_sirius_10654	10654
-6874	1	2	1	2	0.1626296843862115	-182.03806579635506	0.8040201005025125	80.64290705821682	C11H18N2O2	[M + Na]+	NMOFRJYUOJLQCW	InChI=1S/C11H18N2O2/c1-12(2)11(14)15-10-6-5-9-13-7-3-4-8-13/h3-4,7-10H2,1-2H3	4-Pyrrolidin-1''-ylbut-2-ynyl dimethylcarbamate	CN(C)C(=O)OCC#CCN1CCCC1	0.699999988	19843	PubChem:(19843);PubChem class - safety and toxic	67108866	233.12607	517.78078125	4822_sirius_5023	5023
-6875	1	1	1	1	0.1625593669260241	-293.08117205703695	0.9999999999999999	36.82840811685428	C30H48N2O3	[M + H]+	AWUQVZWPKFFNNP	InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3	null	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O	6.83934641	""	COCONUT:(CNP0311420);Natural Products:(UNPD695);SuperNatural:(SN00300780)	3178496	485.37412	979.2650000000001	12451_sirius_13393	13393
-6876	1	1	1	1	0.1624382449111011	-182.35262466967905	0.9999999999999999	57.46219893722957	C16H19N3O2	[M + H]+	XDWBXMVFTBENCK	InChI=1S/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)	null	CC(C(=O)NC(C)C(=O)NC1=CC2=CC=CC=C2C=C1)N	1.60000002	7015844;7015845;7019617;7019618	PubChem class - safety and toxic;PubChem:(7015844 7015845 7019617 7019618);CHEBI:(90611);ZINC bio:(ZINC02517161)	67117090	286.15565	471.77312500000005	4155_sirius_4301	4301
-6877	1	1	1	1	0.16233294831083475	-139.54060209937862	0.9999999999999999	52.214690226064974	C14H13NO	[M + H]+	IRMSAKOLFSBQJH	InChI=1S/C14H13NO/c1-11(16)15-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10H,1H3,(H,15,16)	3-Acetamidobiphenyl	CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2	2.97022009	16448	MeSH:(16448);PubChem:(16448);PubMed	70	212.10748	602.79375	6430_sirius_6779	6779
-6878	1	1	1	1	0.16232557238045625	-438.94614883189394	0.12110552763819096	29.60570628363879	C22H27NO10	[M + H]+	BPVDJXUNJWJXMH	InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3	2-(4-Methoxybenzylidene)imino-2-deoxy-1,3,4,6-Tetra-O-acetyl-|A-D-glucopyranose	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C	1.10000002	238135;2825774;13192068;26917452;26917453;27817516;27836450;29983011;40493473;40493474;40493475;45039720;59491156;68397203;71771835;70841886;70841890;90049666;90359620;93090119;98099466;98099467;98099469;124763875;131708288	COCONUT:(CNP0370589);PubChem:(238135 2825774 13192068 26917452 26917453 27817516 27836450 29983011 40493473 40493474 40493475 45039720 59491156 68397203 71771835 70841886 70841890 90049666 90359620 93090119 98099466 98099467 98099469 124763875 131708288);SuperNatural:(SN00085723);ZINC bio:(ZINC12367768)	3153922	466.17105	291.082890625	1898_sirius_1947	1947
-6879	1	1	2	4	0.16232232474936653	-69.50862465319062	0.9999999999999999	94.49167449270789	C12H20O10	[M + H3N + H]+	GLEFGUONDOLGII	InChI=1S/C12H20O10/c13-1-4-6(16)8(18)9-11(19-4)22-12(3-15)10(20-9)7(17)5(2-14)21-12/h4-11,13-18H,1-3H2	2,3''-Anhydrosucrose	C(C1C(C(C2C(O1)OC3(C(O2)C(C(O3)CO)O)CO)O)O)O	-3.4000001	195676	MeSH:(195676);PubChem:(195676);PubMed	70	342.14007	62.5384375	187_sirius_195	195
-6880	1	5	1	1	0.1621322473216497	-525.9875195611563	5.025125628140704E-4	13.06869179212974	C29H35N3O8	[M + H]+	BUDABURPHLLGEK	InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)	null	CC(=O)OC1CCC2CC(N(C2C1)C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)N	1.89999998	70687366	COCONUT:(CNP0123584);Natural Products:(UNPD218427);PubChem:(70687366);PubMed	2129986	554.24791	597.6	6344_sirius_6688	6688
-6881	1	1	1	1	0.16192044798694483	-201.32530962407387	0.9999999999999999	108.06807913250925	C17H21NO3	[M + H]+	YUWZXUMQIZRXEN	InChI=1S/C17H21NO3/c1-21-15-5-2-13(3-6-15)8-10-18-11-9-14-4-7-16(19)17(20)12-14/h2-7,12,18-20H,8-11H2,1H3	null	COC1=CC=C(C=C1)CCNCCC2=CC(=C(C=C2)O)O	3.16102529	131632996	PubChem:(131632996);PubChem class - bio and metabolites	16777218	288.15996	458.27046874999996	4007_sirius_4142	4142
-6882	1	1	1	1	0.16189080322153807	-252.08145775193117	0.9999999999999999	40.396051922587915	C21H27NO9	[M + H]+	KJHQVFWBNCVROC	InChI=1S/C21H27NO9/c1-11-8-6-7-9-16(11)30-21-18(22-12(2)23)20(29-15(5)26)19(28-14(4)25)17(31-21)10-27-13(3)24/h6-9,17-21H,10H2,1-5H3,(H,22,23)	2-methylphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside	CC1=CC=CC=C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.29999995	3726095;11048398;16398303;51471381;51471382;51471383;51471384;96843506;124545991;124762672;124762673	COCONUT:(CNP0216767);PubChem:(3726095 11048398 16398303 51471381 51471382 51471383 51471384 96843506 124545991 124762672 124762673);SuperNatural:(SN00086927);ZINC bio:(ZINC12661625)	3153922	438.17664	337.1925	2573_sirius_2650	2650
-6883	1	1	1	1	0.1618301595764021	-264.2086688766962	0.9999999999999999	59.36417490960194	C28H43NO4	[M + Na]+	SUHAQWYHLJGBDS	InChI=1S/C28H43NO4/c1-3-4-7-10-24(30)17-15-23-16-20-27(31)26(23)11-8-5-6-9-12-28(32)29-21-22-13-18-25(33-2)19-14-22/h13-15,17-19,23-24,26,30H,3-12,16,20-21H2,1-2H3,(H,29,32)	15-hydroxy-N-(4-methoxybenzyl)-9-oxoprost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCC2=CC=C(C=C2)OC)O	5.4000001	3808302;16396819;71964321	COCONUT:(CNP0184163);PubChem:(3808302 16396819 71964321);SuperNatural:(SN00078101);ZINC bio:(ZINC08762627)	3153922	480.30983	938.7753331375122	11865_sirius_12739	12739
-6884	1	1	1	1	0.16181092929258784	-228.53575324868115	0.9999999999999999	191.5447518385353	C13H19NO6	[M + H]+	BQRRQISPSWTJIH	InChI=1S/C13H19NO6/c14-8-4-2-1-3-7(8)6-19-13-12(18)11(17)10(16)9(5-15)20-13/h1-4,9-13,15-18H,5-6,14H2	null	C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)N	-1.01300991	76900303;102220567	COCONUT:(CNP0233241);MeSH:(102220567);Natural Products:(UNPD221816);PubChem:(76900303 102220567);PubMed	2129990	286.12923	64.87146484375	257_sirius_265	265
-6885	1	2	1	1	0.16176894043208573	-707.9231729614911	0.9999999999999999	162.68008981273334	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41727	965.5713906292528	12272_sirius_13188	13188
-6886	1	1	1	2	0.16173398158577004	-278.146094203394	0.9859296482412061	79.34127860388215	C29H32O7	[M + H]+	GPXYRIDQNFPWMN	InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC5=CC=CC=C5)OCO4)OC)OC)OC)OC	6.4000001	5321982	COCONUT:(CNP0340195);PubChem:(5321982);SuperNatural:(SN00160649)	3145730	493.22187	526.515	4977_sirius_5187	5187
-6887	1	1	2	2	0.16169246400932022	-97.65345971754967	0.9999999999999999	51.84209346381179	C22H22O8	[M + H]+	OUBXNLHKULQZHY	InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)O)OC	2.67267656	15108762;90658525	COCONUT:(CNP0247047);Natural Products:(UNPD70792);PubChem:(15108762 90658525);SuperNatural:(SN00278873);PubChem class - bio and metabolites;Plantcyc:(CPD-16749);PubMed;Biocyc:(CPD-16749)	20088898	415.13929	662.2785998535156	7629_sirius_8087	8087
-6888	1	1	1	2	0.1615918188618828	-330.6227154398831	0.9879396984924624	46.45059241217894	C26H31NO6	[M + H]+	JLPAPMHNWRDBBI	InChI=1S/C26H31NO6/c1-31-24-10-8-18(14-23(24)29)21-16-20(15-19-5-3-4-12-27(19)21)33-26(30)11-7-17-6-9-22(28)25(13-17)32-2/h6-11,13-14,19-21,28-29H,3-5,12,15-16H2,1-2H3	[(2S,4S,9aS)-4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	COC1=C(C=C(C=C1)C2CC(CC3N2CCCC3)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O	4.5	21769013;101821157	COCONUT:(CNP0164934);Natural Products:(UNPD184934 UNPD213935);PubChem:(21769013 101821157);SuperNatural:(SN00308432)	3178498	454.22297	642.41111328125	7322_sirius_7767	7767
-6889	1	1	1	1	0.16147645988468431	-231.8441975548919	0.9999999999999999	134.80481562594935	C22H29NO	[M + H]+	XZMAJKCDYIDNSJ	InChI=1S/C22H29NO/c1-19-8-5-6-16-23(19)17-7-9-20-12-14-21(15-13-20)18-24-22-10-3-2-4-11-22/h2-4,10-15,19H,5-9,16-18H2,1H3	4-20-00-01476 (Beilstein Handbook Reference)	CC1CCCCN1CCCC2=CC=C(C=C2)COC3=CC=CC=C3	5.30000019	209334	PubChem:(209334);PubChem class - safety and toxic	67108866	324.23228	838.241875	10402_sirius_11144	11144
-6890	1	1	1	1	0.16146958054635754	-412.05698558035306	0.9999999999999999	102.55869667211495	C27H37NO8	[M + H]+	HWFDUNYLMYAWFE	InChI=1S/C27H38NO8/c1-18-8-10-20(16-21(18)32-5)26(31)24(17-29)36-27-22(33-6)14-19(15-23(27)34-7)9-11-25(30)35-13-12-28(2,3)4/h8-11,14-16,24,26,29,31H,12-13,17H2,1-7H3/q+1	null	CC1=C(C=C(C=C1)C(C(CO)OC2=C(C=C(C=C2OC)C=CC(=O)OCC[N+](C)(C)C)OC)O)OC	2.80701971	""	COCONUT:(CNP0063245);Natural Products:(UNPD65534);SuperNatural:(SN00315359)	3178496	504.25966	634.9289453125	7169_sirius_7591	7591
-6891	1	1	1	1	0.1614245692407048	-110.81781845187288	0.9999999999999999	19.09315654441671	C14H13NO3	[M + Na]+	SZEPRRFZUWYXNA	InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-14(17)12-4-2-3-5-13(12)16/h2-9,16H,1H3,(H,15,17)	p-Methoxysalicylanilide	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	2.48234391	478806	PubChem class - safety and toxic;PubChem:(478806);PubMed	67108930	266.07909	436.991875	3682_sirius_3800	3800
-6892	1	1	1	1	0.1613855601028737	-217.15573756022764	0.0	38.5868485498676	C13H17NO6S	[M + H]+	AFLPWHOCBJZSFL	InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)	CBMicro_024129	COC1=C(C=C(C=C1)C=CC(=O)O)S(=O)(=O)NCCCO	0.5	1595059;1595060;2769844;4218909	COCONUT:(CNP0229928);Training Set;PubChem:(1595059 1595060 2769844 4218909)	2113538	316.08565	75.38749999999999	441_sirius_451	451
-6893	1	1	1	1	0.1612542519980547	-158.01646262868152	0.9999999999999999	152.4136949114064	C15H21NO	[M + H]+	RZXMFZFHBTYBOE	InChI=1S/C15H21NO/c1-3-14(16-10-6-7-11-16)15(17)13-9-5-4-8-12(13)2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3	null	CCC(C(=O)C1=CC=CC=C1C)N2CCCC2	3.5	91704996;97183948;97183949	NORMAN:(NS00017939);Training Set;PubChem:(91704996 97183948 97183949);additional	802818	232.17007	685.933125	8209_sirius_8744	8744
-6894	1	1	1	1	0.16124618441532643	-43.03651321910901	0.9894472361809046	10.745753387664047	C16H28O7	[M + Na]+	PBPYEEMQIFDGSQ	InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3	Rosiridin	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C	0.0978630483	13389327;10314695;25068281;38363493;73181367;125039708;125039709;122173268;124933265;124933266;129881690;138107079	COCONUT:(CNP0307732);KNApSAcK:(29285);Natural Products:(UNPD189454 UNPD224226 UNPD115525 UNPD106910);PubChem:(13389327 10314695 25068281 38363493 73181367 125039708 125039709 122173268 124933265 124933266 129881690 138107079);SuperNatural:(SN00030348 SN00030349 SN00316851);ZINC bio:(ZINC31169743 ZINC31169747);additional;Training Set	3727378	355.17301	325.671875	2427_sirius_2499	2499
-6895	1	2	1	2	0.1612305269530196	-135.69516788433828	0.9175879396984926	51.607366511919906	C22H22O9	[M + H]+	CNCIAMVWHDVGQA	InChI=1S/C22H22O9/c1-11-8-18(28-14(4)24)22(19(9-11)29-15(5)25)31-20-10-12(2)7-17(27-13(3)23)21(20)30-16(6)26/h7-10H,1-6H3	Violaceol II tetraacetate	CC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC2=C(C=C(C=C2OC(=O)C)C)OC(=O)C	3.20000005	3067680	PubChem:(3067680);PubChem class - safety and toxic	67108866	431.13464	685.9625	8210_sirius_8745	8745
-6896	1	1	2	2	0.16119145061696305	-72.81392916316932	0.9999999999999999	222.53855929408545	C13H20O2	[M + H]+	GSTVTHMQXVKNQF	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3	3-Oxo-7,8-dihydro-.alpha.-ionone	CC1=CC(=O)CC(C1CCC(=O)C)(C)C	1.39999998	592057	NORMAN:(NS00060559);COCONUT:(CNP0205660);KNApSAcK:(48295);Natural Products:(UNPD104658);PubChem:(592057);SuperNatural:(SN00376682);YMDB Mine	34363179026	209.15405	331.82234374999996	2505_sirius_2579	2579
-6897	1	1	1	1	0.16118765746208882	-98.82626953731192	0.9999999999999999	205.72088359648092	C20H22O6	[M + H]+	ZKYRYELHPFTZTI	InChI=1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3	1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one	COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC	3.5	2859335;5724738	COCONUT:(CNP0397210);PubChem:(2859335 5724738);SuperNatural:(SN00074724);PubMed;ZINC bio:(ZINC05016575)	3153986	359.14908	635.3262792968751	7167_sirius_7589	7589
-6898	1	1	1	1	0.16114804318114714	-649.9920403710204	0.7427135678391961	9.048156636029484	C42H48N2O6	[M + Na]+	FGJYTYSOHPJTRK	InChI=1S/C42H48N2O6/c1-6-7-8-9-10-13-29(2)24-34-25-31(39(46)49-34)17-18-35-30(3)16-19-36-41(35,4)21-20-37(50-40(47)33-15-12-23-44-27-33)42(36,5)28-48-38(45)32-14-11-22-43-26-32/h6-7,11-15,17-18,22-27,35-37H,3,8-10,16,19-21,28H2,1-2,4-5H3	null	CC=CCCCC=C(C)C=C1C=C(C(=O)O1)C=CC2C(=C)CCC3C2(CCC(C3(C)COC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C	8.89999962	44437487	COCONUT:(CNP0087227);PubChem:(44437487);PubMed	2097218	699.34034	731.5925	9103_sirius_9725	9725
-6899	1	1	1	1	0.16109011796476394	-378.4624451107779	0.9999999999999999	15.463733644957948	C35H40N2O6	[M + Na]+	LUOUCHOLMUUZBO	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)	Linazolast	CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC	6.4000001	130639;6439232;20839274	MeSH:(6439232);PubChem:(130639 6439232 20839274);PubMed;PubChem class - bio and metabolites	16777286	607.27838	616.1105139160156	6696_sirius_7071	7071
-6900	1	1	1	1	0.1610852420000956	-49.96402408745297	0.9999999999999999	110.43408040028316	C40H54O3	[M + H]+	OGHZCSINIMWCSB	InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3	Diadinoxanthin	CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.1000004	6449888;10579169;10817096;11621213;14160123;11444693;102007228;137349167	COCONUT:(CNP0177862);KNApSAcK:(22941);Natural Products:(UNPD63989 UNPD77108 UNPD89316 UNPD113935);PubChem:(6449888 10579169 10817096 11621213 14160123 11444693 102007228 137349167);PubChem class - bio and metabolites;MeSH:(6449888);KEGG:(C19921);PubMed;Biocyc:(CPD-20680)	18909526	583.41516	889.9664786081843	11088_sirius_11873	11873
-6901	1	1	2	2	0.16104304149076365	-21.92502789743782	0.9999999999999999	74.00961868928006	C11H20O10	[M - H2O + H]+	ZTTRCZJSZGZSTB	InChI=1S/C11H20O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-19H,2-3H2	Arabinosylgalactose	C(C1C(C(C(C(O1)OC(C(CO)O)C(C=O)O)O)O)O)O	-4.4000001	193417;4427707;21126085;87601553;87771547;101212830;132506144;129850951;131707369	COCONUT:(CNP0173151);Natural Products:(UNPD4394 UNPD105149 UNPD132136 UNPD179194);PubChem:(193417 4427707 21126085 87601553 87771547 101212830 132506144 129850951 131707369);SuperNatural:(SN00262584 SN00243925 SN00242534 SN00392820);CHEBI:(73916);MeSH:(193417);PubMed;Biocyc:(CPD-3785);KEGG Mine	8593115238	295.10322	275.35062500000004	1672_sirius_1714	1714
-6902	1	1	1	2	0.16101388413585163	-305.109434806506	0.9758793969849248	30.79674881363163	C17H15NO7	[M + H]+	CPZAYBBKCUHCEH	InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)	Oprea1_488532	CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)C(=O)O)OC	2.20000005	666497;54706642	PubChem:(666497 54706642);PubMed;CHEBI:(112212)	98	346.09353	529.2993749999999	5023_sirius_5234	5234
-6903	1	4	1	3	0.16096959472615305	-394.1893953918455	0.02010050251256281	32.80543423030539	C33H36N6O6	[M + Na]+	ZZGDDBWFXDMARY	InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)	Z-Phe-Arg-7-Amino-4-Methylcoumarin	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	2.79999995	5047642;15704565;92222762;91873347;124488044	MeSH:(5047642 15704565);PubChem:(5047642 15704565 92222762 91873347 124488044);PubMed;ZINC bio:(ZINC14961466)	8262	635.25841	391.3825	3232_sirius_3329	3329
-6904	1	1	1	3	0.16092531918527797	-258.07833289397973	0.9999999999999999	78.55081362219377	C16H29NO9	[M - H2O + H]+	BEQCNDVZUVUOCA	InChI=1S/C16H29NO9/c1-7-9(20)5-10(22-3)15(24-7)26-14-12(17-8(2)19)16(23-4)25-11(6-18)13(14)21/h7,9-16,18,20-21H,5-6H2,1-4H3,(H,17,19)	beta-D-Tyv2Me-(1->3)-beta-D-GalNAc-OMe	CC1C(CC(C(O1)OC2C(C(OC(C2O)CO)OC)NC(=O)C)OC)O	-1.60000002	72715851	PubChem:(72715851);CHEBI:(77112)	34	362.18157	270.27750000000003	1594_sirius_1635	1635
-6905	1	1	1	1	0.16090805608051736	-66.57364235583216	0.9999999999999999	88.60846471515443	C45H80O10	[M + H3N + H]+	WJVJJQWZSIYMIV	InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39,42-46,49-51H,3-11,13,15-16,21-37H2,1-2H3	1-18:1-2-18:2-monogalactosyldiacylglycerol	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	12.1000004	10509461;25244936;101985965;134776064	COCONUT:(CNP0137955);Natural Products:(UNPD194229);PubChem:(10509461 25244936 101985965 134776064);SuperNatural:(SN00404128);Biocyc:(CPD-8317)	3180546	798.60973	957.4607531051711	12158_sirius_13062	13062
-6906	1	1	1	1	0.16075557122190207	-411.7758324043846	0.0	28.577270926100734	C30H25N3O6	[M + H]+	GEJXJRBQCGUTBI	InChI=1S/C30H25N3O6/c1-36-18-6-4-17(5-7-18)15-32-25(34)16-39-19-8-10-23-22(14-19)20-12-13-31-27-21-9-11-24(37-2)29(38-3)26(21)30(35)33(23)28(20)27/h4-14H,15-16H2,1-3H3,(H,32,34)	null	COC1=CC=C(C=C1)CNC(=O)COC2=CC3=C(C=C2)N4C5=C3C=CN=C5C6=C(C4=O)C(=C(C=C6)OC)OC	4.30000019	16407088	COCONUT:(CNP0284739);PubChem:(16407088);SuperNatural:(SN00080918);ZINC bio:(ZINC08792158)	3153922	524.18239	476.63	4223_sirius_4372	4372
-6907	1	1	1	1	0.1606960032877122	-228.600294848365	0.9999999999999999	58.53976058629817	C22H26N2O4	[M + H]+	ISMJTZWSTCNDEV	InChI=1S/C22H26N2O4/c1-13-15(3)27-19-12-20-18(11-17(13)19)14(2)16(22(26)28-20)5-6-21(25)24-9-7-23(4)8-10-24/h11-12H,5-10H2,1-4H3	2,3,5-trimethyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]furo[3,2-g]chromen-7-one	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)N4CCN(CC4)C)C)C	2.5	16409617	COCONUT:(CNP0393957);PubChem:(16409617);SuperNatural:(SN00097401);ZINC bio:(ZINC20760145)	3153922	383.19719	539.9298437499999	5280_sirius_5515	5515
-6908	1	1	1	1	0.1606793600901795	-238.58891492632435	0.9999999999999999	105.31699940012957	C19H21NO4	[M + H]+	LAKMFTJKVYGEBL	InChI=1S/C19H21NO4/c1-22-16-10-7-15(8-11-16)9-12-19(21)20-13-14-24-18-6-4-3-5-17(18)23-2/h3-12H,13-14H2,1-2H3,(H,20,21)	Ambcb6844625	COC1=CC=C(C=C1)C=CC(=O)NCCOC2=CC=CC=C2OC	3.20000005	2289397;2289398;2915835	PubChem:(2289397 2289398 2915835);PubMed;CHEBI:(106075)	98	328.15526	641.9762499999999	7312_sirius_7755	7755
-6909	1	1	1	1	0.16060689855817395	-775.9991184276346	0.9999999999999999	104.61012228335701	C39H42N2O6	[M + H]+	HHUZKZAZPAXXDF	InChI=1S/C39H42N2O6/c1-4-24(2)35(43)47-37(3)21-25-10-6-7-11-29(25)34(26-12-13-33(40)41-23-26)39(37)22-28-18-27-19-30(36(44)45-31(27)20-32(28)46-39)38(16-17-42)14-8-5-9-15-38/h4,6-7,10-13,18-20,23,34,42H,5,8-9,14-17,21-22H2,1-3H3,(H2,40,41)/p+1	null	CC=C(C)C(=O)OC1(CC2=CC=CC=C2C(C13CC4=C(O3)C=C5C(=C4)C=C(C(=O)O5)C6(CCCCC6)CCO)C7=C[NH+]=C(C=C7)N)C	0.0	""	COCONUT:(CNP0352928 CNP0388135);SuperNatural:(SN00174297)	3145728	635.31232	663.308388671875	7641_sirius_8100	8100
-6910	1	1	1	1	0.1605922855182424	-751.1322017919717	0.9889447236180906	42.7048509758228	C30H36N2O11	[M + H]+	LDYSRGYRGVPFMK	InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=C5C=CN=C5C=C4)(C(C(CO)O)O)O)O)CCO	0.695797265	""	COCONUT:(CNP0280447);SuperNatural:(SN00173873)	3145728	601.24033	457.26765624999996	3996_sirius_4131	4131
-6911	1	1	1	1	0.16045407004842477	-652.0821624037679	0.5728643216080401	38.813492161441886	C30H32N2O10	[M + H]+	HKVVCKDVKHJCGP	InChI=1S/C30H32N2O10/c1-3-15-18(40-2)10-19(41-30-29(39)28(38)26(36)20(12-33)42-30)24-23(15)25(35)16-8-14(9-17(34)22(16)27(24)37)5-4-13-6-7-21(31)32-11-13/h6-11,20,26,28-30,33-34,36,38-39H,3-5,12H2,1-2H3,(H2,31,32)/p+1	null	CCC1=C2C(=C(C=C1OC)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CCC5=C[NH+]=C(C=C5)N	0.0	""	COCONUT:(CNP0062538 CNP0185037);SuperNatural:(SN00171810)	3145728	581.21397	451.95625	3914_sirius_4046	4046
-6912	1	1	1	1	0.16039567618200817	-156.7645578137477	0.9999999999999999	81.19152087840902	C23H34O12	[M + H3N + H]+	ANPUNHMGROEUGY	InChI=1S/C23H34O12/c1-5-6-11-7-12(30-3)21(13(8-11)31-4)35-23-20(29)18(27)16(25)14(34-23)9-32-22-19(28)17(26)15(24)10(2)33-22/h5-8,10,14-20,22-29H,9H2,1-4H3	null	CC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O)OC	-0.899999976	102384370	COCONUT:(CNP0273382);Natural Products:(UNPD145309);PubChem:(102384370);SuperNatural:(SN00391243)	3178498	520.23969	411.27750000000003	3444_sirius_3558	3558
-6913	1	1	1	1	0.1601926486320954	-205.76353899619787	0.9999999999999999	137.33946154523144	C27H24O6	[M + H]+	ROZBJNHXNLWGEI	InChI=1S/C27H24O6/c1-5-31-22-12-6-18(7-13-22)20-14-23(28)25-16(2)32-17(3)26(25)24(15-20)33-27(29)19-8-10-21(30-4)11-9-19/h6-15H,5H2,1-4H3	[6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl] 4-methoxybenzoate	CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(OC(=C3C(=C2)OC(=O)C4=CC=C(C=C4)OC)C)C	5.19999981	1805227	COCONUT:(CNP0378656);PubChem:(1805227);SuperNatural:(SN00063213);PubMed;ZINC bio:(ZINC02156689)	3153986	445.16481	712.6654705810547	8774_sirius_9361	9361
-6914	1	1	1	1	0.16018422488107747	-107.36280401835359	0.9999999999999999	158.7455322530089	C20H20O5	[M + H]+	HHOFATWSKXZCJB	InChI=1S/C20H20O5/c1-10(2)3-4-12-15(21)7-5-11-14-9-24-20-13(19(14)25-18(11)12)6-8-16(22)17(20)23/h3,5-8,14,19,21-23H,4,9H2,1-2H3	null	CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4O)O)O)C	3.9000001	131839496	HMDB:(140716);PubChem:(131839496);KEGG Mine;PubChem class - bio and metabolites	8606711818	341.13889	721.9437499999999	8933_sirius_9538	9538
-6915	1	1	2	2	0.16017362217349637	-44.989741173558876	0.9999999999999999	214.60699734280055	C30H50O3	[M - H2O + H]+	TWKNDDJHVQUEJF	InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3	Heliantriol B2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO	7.69999981	325735;5270612;9890381;21140793;42622710;44178931;49769325;73946800	COCONUT:(CNP0291908);HMDB:(35034);Natural Products:(UNPD36617 UNPD16400 UNPD88089);PubChem:(325735 5270612 9890381 21140793 42622710 44178931 49769325 73946800);SuperNatural:(SN00162208 SN00354293 SN00283222);PubChem class - bio and metabolites;MeSH:(325735 5270612 9890381);PubMed;KEGG Mine	8609890382	441.37375	1013.5856249999999	12881_sirius_13894	13894
-6916	1	1	1	1	0.16014868964575718	-362.87762229317065	0.9999999999999999	47.0645017398803	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16611	276.92625	1687_sirius_1729	1729
-6917	1	2	1	1	0.16014513201128502	-232.09427861017218	0.9954773869346734	55.59902381803321	C36H44O9	[M + H]+	QCDUZQJTCDFJLU	InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC	4.30000019	53493834	COCONUT:(CNP0080186);PubChem:(53493834);PubMed	2097218	621.30742	1022.3365219848783	12963_sirius_13981	13981
-6918	1	1	1	2	0.16012266128267624	-488.7439299201675	0.9698492462311559	36.99838867684813	C33H43NO7	[M + H]+	ATZAQCPGJKBUFC	InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	5.5	10257346;44460654;100941744	MeSH:(100941744);PubChem:(10257346 44460654 100941744);PubMed	70	566.31216	714.0895312499999	8791_sirius_9379	9379
-6919	1	1	1	1	0.16011455299653493	-362.8676963505627	0.9999999999999999	40.96359666465377	C27H43NO5	[M + H]+	PCRJJAXIHTZHNU	InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3	(3S,10R,13R)-3-[4-(2-hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione	CCCCCC1CCC(CCCCC(=O)N(C(C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C	6.0	489140;9912156;10253767;68539608	COCONUT:(CNP0105056);KNApSAcK:(15470);Natural Products:(UNPD62783);PubChem:(489140 9912156 10253767 68539608);SuperNatural:(SN00305364);CHEBI:(66741);MeSH:(489140);PubMed	3178614	462.32221	754.618203125	9416_sirius_10067	10067
-6920	1	1	1	2	0.16010176941414495	-149.09141555914357	0.9999999999999999	81.23237930170824	C18H26O13	[M + H]+	ZAWBWYIFFFJKDD	InChI=1S/C18H26O13/c1-6-16(7(19)2-3-28-6)31-18-15(25)13(23)11(21)9(30-18)5-27-4-8-10(20)12(22)14(24)17(26)29-8/h2-3,8-15,17-18,20-26H,4-5H2,1H3	null	CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COCC3C(C(C(C(O3)O)O)O)O)O)O)O	-2.90760255	""	COCONUT:(CNP0124179);Natural Products:(UNPD217182)	2129920	451.14538	441.47078125	3765_sirius_3885	3885
-6921	1	1	1	1	0.16008281364370225	-354.7838129260823	0.9979899497487437	23.894146478731486	C17H21NO6	[M + K]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	374.1007	391.98296875	3238_sirius_3336	3336
-6922	1	1	1	1	0.16004431743138053	-76.22157841120404	0.9999999999999999	167.5455493376966	C22H26O6	[M + H]+	KGNOEHBPKUADMW	InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3	1,1''-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)	COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC	4.69999981	129921;6439147	MeSH:(6439147);PubChem:(129921 6439147);PubMed	70	387.18072	556.8723876953125	5588_sirius_5860	5860
-6923	1	1	1	1	0.16004058425847342	-96.75322274601072	0.9999999999999999	114.18423684991771	C23H28O7	[M + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	417.19163	660.5075805664062	7611_sirius_8066	8066
-6924	1	1	1	1	0.160001689019782	-62.92805259991428	0.9999999999999999	28.281458153901017	C23H30O8	[M + Na]+	QHYPOKHWZKVCEW	InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3	2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC	2.79999995	14018328;131753104	COCONUT:(CNP0196275);HMDB:(41311);KNApSAcK:(24158);Natural Products:(UNPD64086 UNPD96021);PubChem:(14018328 131753104);SuperNatural:(SN00313626 SN00319960);PubChem class - bio and metabolites	19955738	457.18399	626.18091796875	6973_sirius_7377	7377
-6925	1	1	1	1	0.15999173864847707	-70.2288024181029	0.9999999999999999	97.00279125149417	C19H22O5	[M + H]+	RXZPLAHSPWAGJM	InChI=1S/C19H22O5/c1-4-5-13-6-9-17(16(21)10-13)24-12(2)19(22)14-7-8-15(20)18(11-14)23-3/h4-12,19-22H,1-3H3	null	CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)O)O	3.52068138	""	COCONUT:(CNP0301363);Natural Products:(UNPD202878 UNPD206515)	2129920	331.15471	466.23	4098_sirius_4240	4240
-6926	1	1	1	1	0.15997614315068007	-206.80255377396188	0.9939698492462312	59.40685070777526	C17H22O9	[M + H3N + H]+	QDABJQZURMXIFZ	InChI=1S/C17H22O9/c1-8(7-18)5-6-9-10(19)3-2-4-11(9)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h2-5,12-15,17-22H,6-7H2,1H3,(H,23,24)	null	CC(=CCC1=C(C=CC=C1OC2C(C(C(C(O2)C(=O)O)O)O)O)O)CO	0.300000012	131832676	HMDB:(126241 126372);PubChem:(131832676);PubChem class - bio and metabolites	16777226	388.16086	280.7525	1731_sirius_1775	1775
-6927	1	1	1	1	0.15994246849929855	-219.89043183469522	0.9969849246231155	68.84315929522482	C28H34O6	[M + H3N + H]+	ANQXYDNAHFDKKH	InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3	24,25,26,27-tetranorapoeupha-7alpha-acetoxy-21,23-epoxy-1,14,20(22)-trien-3,16,21-trione	CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)C5=CCOC5=O)C)C)(C)C	4.0999999	11798426;70697889	COCONUT:(CNP0285644);KNApSAcK:(49626);Natural Products:(UNPD158738);PubChem:(11798426 70697889);SuperNatural:(SN00248045);CHEBI:(67290);PubMed	3178610	484.26994	934.308125	11767_sirius_12627	12627
-6928	1	5	1	2	0.15991612790686746	-387.879234043642	0.23869346733668342	31.255636475326753	C29H35N3O8	[M + H]+	OAECIRJLDAVULD	InChI=1S/C29H35N3O8/c1-4-18(2)28(29(37)30-12-5-13-33)32-25(34)16-31-26(35)17-39-21-10-11-22-23(15-27(36)40-24(22)14-21)19-6-8-20(38-3)9-7-19/h6-11,14-15,18,28,33H,4-5,12-13,16-17H2,1-3H3,(H,30,37)(H,31,35)(H,32,34)	(2S,3S)-N-(3-hydroxypropyl)-2-[[2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]acetyl]amino]-3-methylpentanamide	CCC(C)C(C(=O)NCCCO)NC(=O)CNC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=C(C=C3)OC	2.5	16407326	COCONUT:(CNP0351294);PubChem:(16407326);SuperNatural:(SN00111481);ZINC bio:(ZINC70708175)	3153922	554.24791	587.8518750000001	6192_sirius_6528	6528
-6929	1	1	1	1	0.15987634038781334	-21.18121450925189	0.9999999999999999	36.217142812574615	C17H14O6	[M + H]+	KZBAXKKOXPLOBX	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3	Ambap15486-33-6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O	2.60923505	5378823	SuperNatural:(SN00285151);ZINC bio:(ZINC05733531);Plantcyc:(CPD-14951);PubMed;NORMAN:(NS00025030);COCONUT:(CNP0240511);KNApSAcK:(4571);Natural Products:(UNPD39384);PubChem:(5378823);PubChem class - bio and metabolites;Biocyc:(CPD-14951);KEGG Mine	8610293842	315.08687	706.6887109375	8600_sirius_9172	9172
-6930	1	1	1	1	0.15987196345589316	-396.06774159126417	0.7673366834170856	103.42946951419067	C27H40N2O4	[M + H]+	ZKYAONUDHXYWAA	InChI=1S/C27H40N2O4/c1-18(26(32)29-15-7-8-16-29)21-11-13-27(3)14-12-22(19(2)24(27)25(21)31)28-23(30)17-33-20-9-5-4-6-10-20/h4-6,9-10,18-19,21-22,24-25,31H,7-8,11-17H2,1-3H3,(H,28,30)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)N3CCCC3)O)C)NC(=O)COC4=CC=CC=C4	4.30000019	28962923;28962924;45361537	COCONUT:(CNP0398211);PubChem:(28962923 28962924 45361537);SuperNatural:(SN00025995 SN00025996);ZINC bio:(ZINC20466905 ZINC20466907)	3153922	457.30706	819.84125	10187_sirius_10915	10915
-6931	1	1	2	2	0.15979512334651086	-173.1873176581259	0.9999999999999999	213.59548996288584	C23H32O3	[M - H2O + H]+	FXWZKNUSMJAEKJ	InChI=1S/C23H32O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h6,11,15-18,20,24H,3-5,7-10,12-13H2,1-2H3	null	CC12CCC(CC1CCC3C2CCC4(C3=CCC4C5=CC(=O)OC5)C)O	4.0	10784500;12306816;12306817;44361694	COCONUT:(CNP0183466);Natural Products:(UNPD82181 UNPD131611);PubChem:(10784500 12306816 12306817 44361694);SuperNatural:(SN00400029 SN00334368);MeSH:(10784500);PubMed	3178566	339.23232	571.2975	5818_sirius_6111	6111
-6932	1	1	3	3	0.1597250338862605	-42.944041438913274	0.9999999999999999	173.68179181703087	C15H20O4	[M - H4O2 + H]+	BLDTUWFMPJJRPR	InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3	Salonitenolide	CC1=CCCC(=CC2C(C(C1)O)C(=C)C(=O)O2)CO	0.600000024	168630;3488096;5281498;6441484;12315208;10333019;101251738	COCONUT:(CNP0362780);KNApSAcK:(3362);Natural Products:(UNPD112998);PubChem:(168630 3488096 5281498 6441484 12315208 10333019 101251738);SuperNatural:(SN00224665);CHEBI:(9013);MeSH:(5281498 6441484 12315208);KEGG:(C09542);PubMed	3178870	229.12267	500.02625	4555_sirius_4735	4735
-6933	1	1	1	2	0.15968071800126682	-215.9188481981318	0.9698492462311559	25.847435843944645	C15H20N2O4	[M + H]+	QOEKXHGEAZMFRR	InChI=1S/C15H20N2O4/c1-3-21-15(20)13(9-12-7-5-4-6-8-12)17-14(19)10-16-11(2)18/h4-8,13H,3,9-10H2,1-2H3,(H,16,18)(H,17,19)	ethyl 2-[(2-acetamidoacetyl)amino]-3-phenylpropanoate	CCOC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C	1.19734168	655982;7205332;7205334	PubChem:(655982 7205332 7205334);PubMed;CHEBI:(112938)	98	293.15024	227.48874999999998	1091_sirius_1121	1121
-6934	1	1	1	1	0.15966963517157304	-263.8751076988051	0.9999999999999999	179.34041798585113	C27H41NO	[M + H]+	YIZAGIYKBZIOLR	InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,15,17-18,21-22,24-25,28-29H,5,7,9-14,16H2,1-4H3	null	CC1CCC(NC1)C(C)C2(CCC3C2=CCC4C3CC=C5C4(CCC(=C5)O)C)C	6.10523272	""	COCONUT:(CNP0309108);Natural Products:(UNPD66734);SuperNatural:(SN00309731)	3178496	396.32696	747.0140625	9331_sirius_9974	9974
-6935	1	1	2	2	0.15965611470713728	-118.23092405724314	0.9999999999999999	208.46831174713122	C14H18O	[M + H]+	CYPSKZONDWFFBC	InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2	8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde	C=CC1CCC(=C)C2C1C=C(CC2)C=O	2.9000001	14485903;97546569	COCONUT:(CNP0189921);KNApSAcK:(20186);Natural Products:(UNPD116300 UNPD77524);PubChem:(14485903 97546569);SuperNatural:(SN00241025 SN00279038)	3178514	203.14329	714.7239636611939	8824_sirius_9416	9416
-6936	1	1	3	3	0.1596347369689803	-78.80373736801958	0.9999999999999999	67.7709650634416	C21H24O6	[M - H4O2 + H]+	NWFYESYCEQICQP	InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3	(3S,4S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)O)OC)OC	3.5999999	11164637;21574252	COCONUT:(CNP0169220);Natural Products:(UNPD101747);PubChem:(11164637 21574252);SuperNatural:(SN00253884);PubChem class - bio and metabolites;MeSH:(11164637);Plantcyc:(CPD-17601);PubMed;Biocyc:(CPD-17601);KEGG Mine	8610023494	337.14426	624.245625	6911_sirius_7307	7307
-6937	1	1	1	1	0.15944237594751468	-548.3156642615576	0.9999999999999999	84.36703778072052	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27614	685.25	8199_sirius_8734	8734
-6938	1	3	1	3	0.1594037578199781	-950.6348572760194	0.9261306532663316	24.04013704727106	C44H46N4O9	[M + Na]+	FELRQFJTNYCUHG	InChI=1S/C44H46N4O9/c1-4-21(2)43(54)56-34-17-30-39(53)37-33(52)16-27(19-49)55-41(37)38-36(31(20-50)23-6-5-7-26(51)12-23)28-10-11-47-42(46)29(28)13-24-9-8-22-15-35(45)48-18-25(22)14-32(24)44(34,3)57-40(30)38/h4-7,10-12,15-16,18,24,31-32,34,36,49-51,53H,8-9,13-14,17,19-20H2,1-3H3,(H2,45,48)(H2,46,47)/p+1	null	CC=C(C)C(=O)OC1CC2=C(C3=C(C4=C2OC1(C5CC6=C[NH+]=C(C=C6CCC5CC7=C(C4C(CO)C8=CC(=CC=C8)O)C=CN=C7N)N)C)OC(=CC3=O)CO)O	0.0	""	COCONUT:(CNP0006726 CNP0155888);SuperNatural:(SN00174438)	3145728	797.31454	609.5721874999999	6610_sirius_6978	6978
-6939	1	1	1	1	0.15931804638983058	-278.90084635314764	0.9999999999999999	40.5684226469768	C19H27NO7	[M + H]+	FKDPVQYTQVJUGD	InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3	null	CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C	0.899999976	12041879	COCONUT:(CNP0242115);Natural Products:(UNPD77644 UNPD195090);PubChem:(12041879);SuperNatural:(SN00317888 SN00254028);PubMed;KEGG Mine	8593113154	382.18649	439.22328125	3744_sirius_3864	3864
-6940	1	1	1	1	0.15923950722236407	-86.74133049710473	0.9999999999999999	55.37755601826657	C17H16O4	[M + H]+	XOYDRISJWPIZCQ	InChI=1S/C17H16O4/c1-19-14-9-11-5-4-10-8-12(18)6-7-13(10)15(11)17(21-3)16(14)20-2/h4-9,18H,1-3H3	5,6,7-trimethoxyphenanthren-2-ol	COC1=C(C(=C2C(=C1)C=CC3=C2C=CC(=C3)O)OC)OC	4.0	11997529	COCONUT:(CNP0332088);Natural Products:(UNPD97277);PubChem:(11997529);SuperNatural:(SN00258495);PubMed	3178562	285.11281	602.8125	6445_sirius_6798	6798
-6941	1	1	1	1	0.15921685295360116	-43.43767983746402	0.9999999999999999	189.216805107374	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17473	604.01859375	6475_sirius_6831	6831
-6942	1	1	2	9	0.15921256472786813	-543.4497400188991	0.898994974874372	28.94077288589086	C40H57NO7	[M + H]+	BHSARAMNXDUMHM	InChI=1S/C40H57NO7/c1-23(24-6-3-4-7-24)25-8-9-29-31(43)10-14-36(22-42)32-11-15-35-12-5-13-37-28(21-41-2)17-26(34(35)30(37)18-33(44)48-37)19-39(35,46)38(32,45)20-27(16-25)40(29,36)47/h17-18,22-27,29,31-32,34,41,43,45-47H,3-16,19-21H2,1-2H3/p+1	null	CC(C1CCCC1)C2CCC3C(CCC4(C3(C(C2)CC5(C4CCC67C5(CC8C6C9=CC(=O)OC9(CCC7)C(=C8)C[NH2+]C)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0162244 CNP0308238);SuperNatural:(SN00168851)	3145728	664.42263	1016.75	12906_sirius_13922	13922
-6943	1	1	3	3	0.15920317091548955	-45.17111169071952	0.9999999999999999	81.36797912545391	C22H28O7	[M - H4O2 + H]+	FDHFWHRGVDRJIK	InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3	(-)-dihydroclusin	COC1=CC(=CC(=C1OC)OC)CC(CO)C(CC2=CC3=C(C=C2)OCO3)CO	3.0	332805;332806;332807;3978441	COCONUT:(CNP0119612);HMDB:(33272);KNApSAcK:(41986);Natural Products:(UNPD20999);PubChem:(332805 332806 332807 3978441);SuperNatural:(SN00225153);PubChem class - bio and metabolites;PubMed	19955802	369.17013	511.37705078125	4680_sirius_4871	4871
-6944	1	1	1	4	0.1591868794994713	-263.8012565001311	0.7050251256281408	50.088632573409264	C16H18N2O6S	[M + K]+	JAMKKHBARFOEDV	InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19)	Oprea1_559758	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2	0.899999976	2428192	PubChem:(2428192);PubMed;CHEBI:(109004)	98	405.05114	571.4633679199219	5825_sirius_6118	6118
-6945	1	1	3	3	0.15917929762822636	-71.16421471616738	0.9999999999999999	149.3690248420903	C40H54O4	[M + H]+	CSIFRWRBOOQRBP	InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.0	24886454	COCONUT:(CNP0219618);Natural Products:(UNPD11512);PubChem:(24886454);SuperNatural:(SN00320580);KEGG Mine	8593113090	599.41089	752.5638100879794	9427_sirius_10082	10082
-6946	1	1	1	1	0.15910249094578283	-134.22269739512717	0.9944723618090452	92.29189707787005	C22H24O5	[M + H]+	HOOCUUOYPZNVKX	InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3	4-O-methylxanthohumol	CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)OC)O)C	5.4000001	23251192;74033522;126961071	COCONUT:(CNP0155639);Natural Products:(UNPD137620);PubChem:(23251192 74033522 126961071);CHEBI:(139593 139273);KEGG:(C22048);PubMed;Biocyc:(CPD-19810);KEGG Mine	8592066914	369.16984	699.535625	8438_sirius_8997	8997
-6947	1	1	1	2	0.15907093856811508	-706.5880412966576	0.9487437185929649	38.22312389769313	C49H72N2O6	[M + H]+	IPZJQKCNVUEXBR	InChI=1S/C49H72N2O6/c1-7-8-9-16-43(54)41(15-10-12-32(2)39-18-17-33(3)47(56)51-35(5)27-36-13-11-14-37(28-36)29-39)42-21-23-49(46(42)55)45-38(22-26-52)19-20-40(44(45)34(4)31-53)30-48(49,57)24-25-50-6/h10-15,17,19-20,28,31,35,38-40,42-43,45-47,50-52,54-57H,2,7-9,16,18,21-27,29-30H2,1,3-6H3	null	CCCCCC(C(=CC=CC(=C)C1CC=C(C(NC(CC2=CC(=CC=C2)C1)C)O)C)C3CCC4(C3O)C5C(C=CC(C5=C(C)C=O)CC4(CCNC)O)CCO)O	8.3039732	""	COCONUT:(CNP0052303 CNP0143435);SuperNatural:(SN00169795)	3145728	785.54618	881.9775	10983_sirius_11762	11762
-6948	1	1	1	1	0.1590229181833557	-315.7855243891946	0.9999999999999999	57.40351301385102	C20H33NO7	[M + H]+	ACZWIDANLCXHBM	InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)	candoxatrilat	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	1.29999995	123697;443380;101598314	COCONUT:(CNP0186941);PubChem:(123697 443380 101598314);CHEBI:(3354);ZINC bio:(ZINC03775000);PubChem class - bio and metabolites;MeSH:(123697 443380);KEGG:(C11721);PubMed	18882918	400.23414	369.395	2992_sirius_3080	3080
-6949	1	1	1	1	0.15897659752951412	-179.39017586292437	0.9999999999999999	63.68483393644299	C15H15NO3	[M + H]+	BDSUMUIBCNKLIQ	InChI=1S/C15H15NO3/c1-18-12-8-9-14(19-2)13(10-12)16-15(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,17)	Oprea1_128625	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=CC=C2	2.89207244	67267	NORMAN:(NS00024388);PubChem:(67267);PubMed	262210	258.11269	596.9692578125	6328_sirius_6672	6672
-6950	1	1	1	1	0.15893565381942565	-107.00294176073683	0.9994974874371858	24.227863388812636	C22H28O7	[M + Na]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	427.17344	511.581201171875	4686_sirius_4877	4877
-6951	1	1	2	2	0.15892529665728533	-71.97122310315875	0.9999999999999999	128.5316773428194	C13H22O4	[M - H2O + H]+	FMXVFWDIAZJILA	InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-10-9-11(12(14)15)13(16)17-10/h10-11H,2-9H2,1H3,(H,14,15)	null	CCCCCCCCC1CC(C(=O)O1)C(=O)O	4.5999999	85931447	COCONUT:(CNP0117913);HMDB:(30987);PubChem:(85931447);PubChem class - bio and metabolites	18874378	225.14914	253.360625	1367_sirius_1401	1401
-6952	1	1	1	1	0.1589151427800909	-203.78998573136766	0.9989949748743717	40.518799940601234	C21H25NO6	[M + H]+	ADVBARXHBRDINK	InChI=1S/C21H25NO6/c1-25-17-8-5-14(11-19(17)27-3)6-10-21(24)22-13-16(23)15-7-9-18(26-2)20(12-15)28-4/h5-12,16,23H,13H2,1-4H3,(H,22,24)	null	COC1=C(C=C(C=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)OC)OC)O)OC	2.4000001	90613389	PubChem:(90613389);HMDB:(135466)	10	388.17643	475.97375	4220_sirius_4369	4369
-6953	1	1	2	2	0.15886964695353353	-32.889449437111665	0.9999999999999999	202.97994331283772	C22H26O6	[M + H]+	WHNJCTMEGTVMBR	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(23-3)22(25-5)19(10-15)24-4)28-20(12)14-6-7-16-17(8-14)27-11-26-16/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	77106968;102445801;138108114	COCONUT:(CNP0168971);Natural Products:(UNPD124598 UNPD210361);PubChem:(77106968 102445801 138108114);SuperNatural:(SN00264535)	3178498	387.181	739.0150000000001	9212_sirius_9843	9843
-6954	1	1	1	1	0.15886002199792176	-157.6218857157375	0.9999999999999999	52.63487254668708	C20H25NO4	[M + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	344.18611	492.7362499999999	4439_sirius_4604	4604
-6955	1	1	1	1	0.15885483523194152	-196.5486266535131	0.9999999999999999	119.21452670334341	C14H19NO2	[M + H]+	CNLSXQXZRHSVPD	InChI=1S/C14H19NO2/c1-11(2)10-14(16)15-9-8-12-4-6-13(17-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,15,16)	2-Butenamide, N-[2-(4-methoxyphenyl)ethyl]-3-methyl-	CC(=CC(=O)NCCC1=CC=C(C=C1)OC)C	2.9000001	26176666	COCONUT:(CNP0318504);Natural Products:(UNPD52129);PubChem:(26176666);SuperNatural:(SN00333465);ZINC bio:(ZINC14589736);Training Set;PubMed	3203138	234.14919	492.945	4446_sirius_4613	4613
-6956	1	1	1	1	0.15882811176578207	-250.29791759806653	0.9999999999999999	81.9872521093412	C29H52N2O2	[M + H]+	XGHNUYXDUZWZFV	InChI=1S/C29H52N2O2/c1-23-22-31-20-11-15-25-13-6-2-4-8-16-26-18-21-30-19-10-14-24(28(30)32-26)12-7-3-5-9-17-27(23)33-29(25)31/h23-29H,2-22H2,1H3	null	CC1CN2CCCC3C2OC1CCCCCCC4CCCN5C4OC(CCCCCC3)CC5	7.80000019	14395609;14395610	COCONUT:(CNP0201800);Natural Products:(UNPD128431 UNPD55974 UNPD212263);PubChem:(14395609 14395610);SuperNatural:(SN00383857 SN00261552)	3178498	461.41072	923.45	11589_sirius_12435	12435
-6957	1	1	1	1	0.15874267181018506	-57.567446392522356	0.9999999999999999	14.601497086285692	C21H36O11	[M + Na]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	487.21554	350.3192578125	2756_sirius_2836	2836
-6958	1	1	1	1	0.1587243296813995	-420.8790444323103	0.9768844221105529	132.92824506271154	C25H26ClN3O5	[M + H]+	WOVOBLGUSQNZJX	InChI=1S/C25H26ClN3O5/c1-16-27-14-22(34-16)24(31)29-18-5-8-20(21(26)13-18)23(30)28-15-25(9-11-33-12-10-25)17-3-6-19(32-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,30)(H,29,31)	null	CC1=NC=C(O1)C(=O)NC2=CC(=C(C=C2)C(=O)NCC3(CCOCC3)C4=CC=C(C=C4)OC)Cl	3.9000001	89661926	PubChem:(89661926);PubMed;PubChem class - bio and metabolites	16777282	484.16338	850.53875	10552_sirius_11301	11301
-6959	1	1	1	1	0.15872364828557153	-117.29993730854697	0.9999999999999999	67.44932926266067	C13H14O4	[M + H]+	JAFORXKRQBIDEE	InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3	bmse010149	CC(=O)OCC=CC1=CC=C(C=C1)OC(=O)C	2.0	11149005;85416330;102095321	COCONUT:(CNP0298263);KNApSAcK:(31421);Natural Products:(UNPD54077);PubChem:(11149005 85416330 102095321);CHEBI:(86565);PubMed	2130034	235.09666	578.30375	5980_sirius_6294	6294
-6960	1	1	1	3	0.15872347986254626	-23.62070603084564	0.9999999999999999	102.16343426378842	C12H22O11	[M + H3N + H]+	CZMRCDWAGMRECN	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2	Sugar-d6	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	-4.40808487	1115;5988;641624;641681;193385;196128;448244;3036169;7566553;7566558;7566987;7566990;6326101;9798109;9907067;10903976;10215500;15560349;15560351;15560360;15560361;15560364;16663020;18649154;16071271;16217536;16219991;22827006;22886035;23304668;24892744;29987096;42552636;42552748;44120115;49766505;46782954;46936484;51404248;51404249;51404250;51404251;50990598;53748486;53748487;53748488;53748489;53748490;53748491;53748492;57181456;57193742;53301851;57358095;53384916;56628400;60078499;60078646;60109619;56845955;59059877;59103604;59105062;57702372;58798222;59664699;59378726;57997981;58307999;68519390;66788661;69501288;68984672;68986737;68152165;69860867;68233016;68243417;68255877;68321398;69175355;70087999;71024598;71024603;71026769;71752269;69497010;71078848;71122057;71160516;71171065;70899489;71295147;71306938;71309926;71310301;71469257;87786366;90945623;89355142;93532320;93532321;89770229;93091914;94008900;94011385;94011386;91242203;89989618;95566337;92854535;91692850;99134536;98092727;98092728;97052224;91846522;91850964;91857064;99957894;101190003;102041674;102041675;102041676;102217474;101414858;101433504;102425861;102602453;117783796;118855898;118856097;123532914;122362252;124099437;124897586;124897589;124897590;124905301;129316839;129705146;129729514;133568280;131801521;131801522;133611801;133687166;136212896;139025105;139025265	HMDB:(258 125600);PubChem class - food;SuperNatural:(SN00326007 SN00323809 SN00356394 SN00007469);ZINC bio:(ZINC04217475 ZINC04556538 ZINC04556539 ZINC04556540 ZINC04556541 ZINC05224791 ZINC11592522 ZINC11592523 ZINC11592524);additional;HSDB:(57-50-1);MeSH:(5988 193385 196128 3036169 7566553);Plantcyc:(SUCROSE);PubMed;NORMAN:(NS00014135);COCONUT:(CNP0208561);KNApSAcK:(1151);Natural Products:(UNPD32715 UNPD111541 UNPD128750 UNPD167245 UNPD70084);PubChem:(1115 5988 641624 641681 193385 196128 448244 3036169 7566553 7566558 7566987 7566990 6326101 9798109 9907067 10903976 10215500 15560349 15560351 15560360 15560361 15560364 16663020 18649154 16071271 16217536 16219991 22827006 22886035 23304668 24892744 29987096 42552636 42552748 44120115 49766505 46782954 46936484 51404248 51404249 51404250 51404251 50990598 53748486 53748487 53748488 53748489 53748490 53748491 53748492 57181456 57193742 53301851 57358095 53384916 56628400 60078499 60078646 60109619 56845955 59059877 59103604 59105062 57702372 58798222 59664699 59378726 57997981 58307999 68519390 66788661 69501288 68984672 68986737 68152165 69860867 68233016 68243417 68255877 68321398 69175355 70087999 71024598 71024603 71026769 71752269 69497010 71078848 71122057 71160516 71171065 70899489 71295147 71306938 71309926 71310301 71469257 87786366 90945623 89355142 93532320 93532321 89770229 93091914 94008900 94011385 94011386 91242203 89989618 95566337 92854535 91692850 99134536 98092727 98092728 97052224 91846522 91850964 91857064 99957894 101190003 102041674 102041675 102041676 102217474 101414858 101433504 102425861 102602453 117783796 118855898 118856097 123532914 122362252 124099437 124897586 124897589 124897590 124905301 129316839 129705146 129729514 133568280 131801521 131801522 133611801 133687166 136212896 139025105 139025265);CHEBI:(51833 17992 65313 18260);PubChem class - bio and metabolites;KEGG:(C04219 C18068 C00089);PubChem class - safety and toxic;YMDB:(906);PubChem class - drug;Biocyc:(CPD8J2-4 CPD-10684 SUCROSE)	255830910	360.15043	62.59384230523559	211_sirius_219	219
-6961	1	1	1	1	0.15867647045979233	-275.2852675012072	0.9999999999999999	33.72035713328167	C17H21NO5	[M + K]+	QQVYIGKECIIXSB	InChI=1S/C17H21NO5/c1-12-11-18(8-9-22-12)17(20)7-5-14-4-6-15(23-13(2)19)16(10-14)21-3/h4-7,10,12H,8-9,11H2,1-3H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-2-methyl-, acetate	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	1.60000002	209432;6445049	PubChem:(209432 6445049);PubChem class - safety and toxic	67108866	358.10558	492.85213508605955	4441_sirius_4606	4606
-6962	1	1	1	1	0.15864849197551156	-31.536485529825324	0.9999999999999999	51.73856998970801	C26H34O12	[M - H4O2 + H]+	SXGSYHDLSPXCMU	InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O	0.100000001	5320285;14033815;22524416;57395552	COCONUT:(CNP0180257);Natural Products:(UNPD29555 UNPD121055);PubChem:(5320285 14033815 22524416 57395552);SuperNatural:(SN00273343 SN00038711);ZINC bio:(ZINC38143574);additional;Training Set;PubMed	3727426	503.19181	276.438984375	1680_sirius_1722	1722
-6963	1	2	1	2	0.15862652039117348	-427.88868544636284	0.8035175879396985	27.233693735766536	C33H40N2O9	[M + H]+	QEVHRUUCFGRFIF	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	Adelphin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.0	5052;5770;191498;3084266;5701996;7568349;5326170;6419447;6603982;6604180;12313223;12313224;12313228;11039341;11865460;11865461;11865462;11865463;11870247;11888075;11888076;11908590;11908591;11908592;11908593;11498122;16757727;16758125;17750878;18528817;23616051;49827059;58985489;70023484;71751998;70324495;89901888;92852040;99722154;122173193;124541348;124576370;124080920;129010370;131705967;131708723;135243231;137705835	HMDB:(14351);ZINC bio:(ZINC03938746);additional;HSDB:(50-55-5);MeSH:(5052 5770);PubMed;NORMAN:(NS00000355);COCONUT:(CNP0215502);KNApSAcK:(1763);Natural Products:(UNPD94372 UNPD61032 UNPD120699);PubChem:(5052 5770 191498 3084266 5701996 7568349 5326170 6419447 6603982 6604180 12313223 12313224 12313228 11039341 11865460 11865461 11865462 11865463 11870247 11888075 11888076 11908590 11908591 11908592 11908593 11498122 16757727 16758125 17750878 18528817 23616051 49827059 58985489 70023484 71751998 70324495 89901888 92852040 99722154 122173193 124541348 124576370 124080920 129010370 131705967 131708723 135243231 137705835);CHEBI:(92652 91839 94619 28487);PubChem class - bio and metabolites;KEGG:(C06539);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CPD-21281)	120384382	609.28149	668.4095410156251	7794_sirius_8270	8270
-6964	1	1	1	1	0.15860047809720224	-176.75830445705068	0.9999999999999999	52.87296876303324	C16H21NO4	[M + H]+	CUIVKXVMMSFHFP	InChI=1S/C16H21NO4/c1-19-13-11-15(21-3)14(20-2)10-12(13)6-7-16(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3	(E)-1-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one	COC1=CC(=C(C=C1C=CC(=O)N2CCCC2)OC)OC	2.20000005	11514809	COCONUT:(CNP0146935);KNApSAcK:(31305);Natural Products:(UNPD184602);PubChem:(11514809);SuperNatural:(SN00401463)	3178514	292.1549	398.6054443359375	3319_sirius_3425	3425
-6965	1	1	1	1	0.15859370490741997	-340.03885540087805	0.9999999999999999	37.655585065095735	C26H35NO4	[M + H]+	IMHNVGKPQLKSHM	InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3	Lythranidine	COC1=C2C=C(CCC(CC3CCCC(N3)CC(CCC4=CC2=C(C=C4)O)O)O)C=C1	4.19999981	172640;6398555;9548787	COCONUT:(CNP0188504 CNP0342643);Natural Products:(UNPD108621 UNPD75234 UNPD148673);PubChem:(172640 6398555 9548787);SuperNatural:(SN00344210 SN00344331 SN00160967 SN00398350);CHEBI:(36284);MeSH:(172640 9548787);PubMed	3178598	426.26441	825.01	10246_sirius_10979	10979
-6966	1	1	1	1	0.1585686123862664	-72.29283724682668	0.9999999999999999	97.80286291210311	C20H22O5	[M + H]+	YSFQCTIEWTYEKD	InChI=1S/C20H22O5/c1-13(9-15-5-7-17(21)19(11-15)23-3)25-14(2)10-16-6-8-18(22)20(12-16)24-4/h5-12,21-22H,1-4H3	null	CC(=CC1=CC(=C(C=C1)O)OC)OC(=CC2=CC(=C(C=C2)O)OC)C	4.50730467	""	COCONUT:(CNP0226974);Natural Products:(UNPD45499);SuperNatural:(SN00391429)	3178496	343.1549	449.09660400390624	3874_sirius_4000	4000
-6967	1	1	1	1	0.15853294498944326	-206.78582197076287	0.9999999999999999	35.66247975753234	C15H17NO4	[M + H3N + H]+	OCBLUPJLUUEJLO	InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3	diethyl [cyano(phenyl)methyl]propanedioate	CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC	2.29999995	658508;1811953;1811954	PubChem class - safety and toxic;PubChem:(658508 1811953 1811954);PubMed	67108930	293.15012	509.264375	4650_sirius_4837	4837
-6968	1	1	1	1	0.15846868445845227	-119.98587124184381	0.9999999999999999	71.72280458206717	C19H18O4	[M + H]+	FPYKPEWTFBEKJJ	InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3	3-(3,4-dimethoxyphenyl)-4,6-dimethylchromen-2-one	CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC	3.79999995	688764	COCONUT:(CNP0129697);PubChem:(688764);SuperNatural:(SN00000661);ZINC bio:(ZINC00057807);additional;Training Set	3694594	311.12825	588.45	6212_sirius_6548	6548
-6969	1	5	1	2	0.15841533421552628	-558.1531333396937	0.9668341708542714	91.5036020008972	C41H61NO7	[M + H]+	VRPPGJGVQHBADM	InChI=1S/C41H61NO7/c1-3-4-6-14-35(44)25-22-33-20-18-31-11-9-10-12-32(31)19-21-34(13-7-5-8-15-39(47)48)40(38(33)26-37(46)28-43)42-29-41(2,49)27-30-16-23-36(45)24-17-30/h9-12,16-17,22-25,34-35,37,40,42-46,49H,3-8,13-15,18-21,26-29H2,1-2H3,(H,47,48)	null	CCCCCC(C=CC1=C(C(C(CCC2=CC=CC=C2CC1)CCCCCC(=O)[O-])[NH2+]CC(C)(CC3=CC=C(C=C3)O)O)CC(CO)O)O	0.0	""	COCONUT:(CNP0095403);SuperNatural:(SN00164890)	3145728	680.45336	1011.0015624999999	12866_sirius_13879	13879
-6970	1	1	1	1	0.15834276262742966	-39.32256677468125	0.9999999999999999	147.9170310880683	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17983	731.3544780285732	9105_sirius_9727	9727
-6971	1	1	1	1	0.1583198276266207	-256.9368607322531	0.9999999999999999	77.82862620473553	C30H42N2O2	[M + H]+	QJDNHGXNNRLIGA	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)	Arachinonoyl 5HT	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	7.88767624	10917796;10027372;14420957;53394325	PubChem:(10917796 10027372 14420957 53394325);CHEBI:(132255);additional;MeSH:(10027372);Training Set;PubMed	540774	463.33249	911.06125	11387_sirius_12207	12207
-6972	1	1	1	2	0.15822871772765765	-389.078807125639	0.977386934673367	44.603749302509385	C30H30N4O5	[M + H]+	BOCSJCZQQYABHK	InChI=1S/C30H30N4O5/c1-39-25-12-6-5-8-21(25)15-30(27(36)31-29(38)34(28(30)37)23-9-3-2-4-10-23)19-32-16-20-14-22(18-32)24-11-7-13-26(35)33(24)17-20/h2-13,20,22H,14-19H2,1H3,(H,31,36,38)	null	COC1=CC=CC=C1CC2(C(=O)NC(=O)N(C2=O)C3=CC=CC=C3)CN4CC5CC(C4)C6=CC=CC(=O)N6C5	2.79999995	1794984;1794986;3812055;6353383;16396272;99976234;131665030	COCONUT:(CNP0042648 CNP0356613);PubChem:(1794984 1794986 3812055 6353383 16396272 99976234 131665030);SuperNatural:(SN00106740 SN00106739);ZINC bio:(ZINC70669798 ZINC70669799)	3153922	527.22927	360.32124999999996	2894_sirius_2979	2979
-6973	1	1	1	1	0.15819700938278397	-66.95359899599619	0.9999999999999999	25.42675267796227	C18H35NO	[M + H]+	FATBGEAMYMYZAF	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)	Oleamide	CCCCCCCCC=CCCCCCCCC(=O)N	6.5999999	1930;5283387;5353370;117065529;117642701	HMDB:(2117);PubChem class - food;SuperNatural:(SN00335079);Maconda:(CON00053);ZINC bio:(ZINC08036015 ZINC14880924);additional;HSDB:(301-02-0);MeSH:(1930 5283387 5353370);Plantcyc:(CPD6666-1);PubMed;NORMAN:(NS00006123);COCONUT:(CNP0300480);Natural Products:(UNPD56520);PubChem:(1930 5283387 5353370 117065529 117642701);YMDB Mine;CHEBI:(116314);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C19670);PubChem class - safety and toxic;Training Set;Biocyc:(CPD6666-1 CPD-7637)	51761835886	282.27953	950.2861917967844	12025_sirius_12917	12917
-6974	1	1	1	1	0.15811769047694468	-338.8100392576972	0.9999999999999999	31.87314918074941	C30H27N3O5	[M + H]+	JJEBPVPWQLCYMF	InChI=1S/C30H27N3O5/c1-37-25-10-6-3-7-20(25)16-32-17-26(34)33-24(29(32)35)15-22-21-8-4-5-9-23(21)31-27(22)28(33)18-11-13-19(14-12-18)30(36)38-2/h3-14,24,28,31H,15-17H2,1-2H3	null	COC1=CC=CC=C1CN2CC(=O)N3C(C2=O)CC4=C(C3C5=CC=C(C=C5)C(=O)OC)NC6=CC=CC=C46	3.79999995	1748655;1748656;3535086;16398545;135639318	COCONUT:(CNP0374192);PubChem:(1748655 1748656 3535086 16398545 135639318);ZINC bio:(ZINC02091642 ZINC02091643)	2105346	510.20311	551.8062500000001	5514_sirius_5779	5779
-6975	1	1	1	1	0.15802676502843327	-182.7947197405621	0.9999999999999999	161.78422858063712	C21H32O6	[M + H]+	BABPAGUDXMPHFU	InChI=1S/C21H32O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h11-15,18,22-24,27H,3-10H2,1-2H3	6alpha-Hydroxy(allo)tetrahydrocortisone	CC12CCC(CC1C(CC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O)O	0.800000012	194240;21126225;132839365	MeSH:(194240);PubChem:(194240 21126225 132839365);PubMed;KEGG Mine	8589934662	381.22759	353.37874999999997	2783_sirius_2865	2865
-6976	1	1	3	3	0.15800734409031544	-65.84143104248213	0.9999999999999999	74.57814106915646	C30H24O12	[M - H2O + H]+	NSEWTSAADLNHNH	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2	Procyanidin A2	C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O	2.4000001	124025;5089889;5281710;6325839;9872976;9877144;9938091;13556387;10415767;15983788;44566944;44460468;59904192;71511193;71012040;71122402;76955682;89909462;101165393;101181684;101693861;101376376;101488387;122400215;122400216;124143697;124164735;134715108;138112434;137706060;138857802	HMDB:(37655 37656 37657 38716);SuperNatural:(SN00168138 SN00356828 SN00399648 SN00374365 SN00236485 SN00305557 SN00392868 SN00384284);additional;MeSH:(124025 5281710 6325839 9872976 44460468 134715108 137706060 138112434 138857802);PubMed;COCONUT:(CNP0165094);KNApSAcK:(2934);Natural Products:(UNPD65325 UNPD152515 UNPD121397 UNPD102575 UNPD140356 UNPD22343 UNPD89300 UNPD53748 UNPD125398);PubChem:(124025 5089889 5281710 6325839 9872976 9877144 9938091 13556387 10415767 15983788 44566944 44460468 59904192 71511193 71012040 71122402 76955682 89909462 101165393 101181684 101693861 101376376 101488387 122400215 122400216 124143697 124164735 134715108 138112434 137706060 138857802);CHEBI:(28472);PubChem class - bio and metabolites;KEGG:(C10237);Training Set	20496766	559.12389	235.11124999999998	1178_sirius_1209	1209
-6977	1	1	1	1	0.1579471305494646	-24.490366439788843	0.9999999999999999	35.38929609311755	C17H14O5	[M + H]+	LZERJKGWTQYMBB	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3	Ambap5128-44-9	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	3.05440331	5281601	HMDB:(132454);SuperNatural:(SN00013639);ZINC bio:(ZINC05733551);additional;MeSH:(5281601);Plantcyc:(CPD-15631);PubMed;NORMAN:(NS00032247);COCONUT:(CNP0256260 CNP0311798);KNApSAcK:(1016);Natural Products:(UNPD69996);PubChem:(5281601);CHEBI:(2769);PubChem class - bio and metabolites;KEGG:(C10019);Training Set;Biocyc:(CPD-15631)	20900222	299.09178	699.0316996240616	8431_sirius_8989	8989
-6978	1	1	1	1	0.15786803953158313	-90.11835958897842	0.0	67.70474323838484	C13H14O9	[M + H]+	DKNOHNCMCYDVLT	InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)	null	C1=CC(=CC=C1C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	-0.5	101780303;131637326;131699084	COCONUT:(CNP0270346);HMDB:(125174);Natural Products:(UNPD748);PubChem:(101780303 131637326 131699084);SuperNatural:(SN00354374);PubChem class - bio and metabolites;KEGG Mine	8609890314	315.071	272.05499999999995	1623_sirius_1665	1665
-6979	1	1	1	1	0.15781929460305463	-36.36382472421767	0.9999999999999999	119.10774049822423	C22H28O6	[M + H3N + H]+	XEDYWOVSWKYCOS	InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C	4.0	14015414;14015416;102446654	COCONUT:(CNP0211591);HMDB:(33539);KNApSAcK:(24172);Natural Products:(UNPD136281 UNPD46086 UNPD176594);PubChem:(14015414 14015416 102446654);SuperNatural:(SN00280909 SN00381381);PubChem class - bio and metabolites	19955738	406.22299	530.592421875	5094_sirius_5313	5313
-6980	1	1	3	3	0.15779314886468593	-212.03675820746417	0.9999999999999999	100.07849190466617	C20H23NO4	[M + H]+	WXFLVVMTZWLCTQ	InChI=1S/C20H23NO4/c1-21-10-9-12-5-7-15(22-2)19-17(12)14(21)11-13-6-8-16(23-3)20(24-4)18(13)25-19/h5-8,14H,9-11H2,1-4H3	null	CN1CCC2=C3C1CC4=C(C(=C(C=C4)OC)OC)OC3=C(C=C2)OC	3.29999995	14194070;11727567	COCONUT:(CNP0138063);KNApSAcK:(24765);Natural Products:(UNPD86844);PubChem:(14194070 11727567)	2129938	342.17039	480.26	4262_sirius_4417	4417
-6981	1	1	1	1	0.15779188716068704	-280.4659187162492	0.0	60.03299362723435	C12H18N4O4S	[M + Na]+	ZHZLFUXAZNZHIH	InChI=1S/C12H18N4O4S/c13-9-1-3-10(4-2-9)21(19,20)16(7-5-11(14)17)8-6-12(15)18/h1-4H,5-8,13H2,(H2,14,17)(H2,15,18)	3,3''-(Sulphanilylimino)bispropionamide	C1=CC(=CC=C1N)S(=O)(=O)N(CCC(=O)N)CCC(=O)N	-1.89999998	84479	NORMAN:(NS00024714);Training Set;PubChem:(84479)	278530	337.09437	65.46671875000001	274_sirius_282	282
-6982	1	1	3	3	0.15779097816954105	-40.80860316510305	0.9999999999999999	127.3410643823507	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17989	786.4110679789973	9819_sirius_10511	10511
-6983	1	1	1	1	0.15774439871206988	-209.265832694	0.9999999999999999	47.85865962190807	C14H17NO5	[M + Na]+	ZBHHMKQJXLOKMU	InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)	null	CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)CC(=O)O	1.91680539	13456436	PubChem:(13456436);NORMAN:(NS00002715)	262146	302.10055	387.47115234374996	3184_sirius_3277	3277
-6984	1	1	1	1	0.15774404442612042	-244.42637454441476	0.9949748743718592	17.27016775153684	C24H32O9	[M + Na]+	PVCSOVFCVIEUFH	InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2	null	C1C(C(C(C(O1)OC(CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O)O	2.20000005	24011643;46191163;58249323	COCONUT:(CNP0316023);Natural Products:(UNPD48022);PubChem:(24011643 46191163 58249323);SuperNatural:(SN00028452);ZINC bio:(ZINC31155572);PubMed	3186754	487.19442	415.0625	3487_sirius_3602	3602
-6985	1	1	1	1	0.15773826785212267	-155.15285075402554	0.9999999999999999	66.21243074574728	C13H13NO	[M + H]+	NALOIBRUQZVZKV	InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2	null	C1=CC=C(C=C1)CCC(=O)N2C=CC=C2	2.4000001	11074385	COCONUT:(CNP0168448);Natural Products:(UNPD105272);PubChem:(11074385);SuperNatural:(SN00337648)	3178498	200.10725	485.09578124999996	4342_sirius_4502	4502
-6986	1	3	1	5	0.1576562395621499	-390.0100490953321	0.036180904522613064	6.270967136637398	C31H36N2O8	[M + K]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	603.21064	617.5037500000001	6763_sirius_7149	7149
-6987	1	1	1	1	0.1576560844756721	-143.85072419887268	0.9999999999999999	143.59723755644254	C13H12O2	[M + H]+	VTXLTXPNXYLCQD	InChI=1S/C13H12O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2	Diphenoxymethane	C1=CC=C(C=C1)OCOC2=CC=CC=C2	3.51771641	78183	NORMAN:(NS00031429);MeSH:(78183);PubChem:(78183);PubMed	262214	201.09149	696.505	8389_sirius_8944	8944
-6988	1	1	1	1	0.15765249145241636	-330.4415474243938	0.9999999999999999	44.81230049157158	C21H29NO9	[M + H]+	ZLWNKCHEPLTWJH	InChI=1S/C21H29NO9/c22-8-15(10-4-2-1-3-5-10)31-14-7-13(18(26)21(29)19(14)27)30-12-6-11(9-23)16(24)20(28)17(12)25/h1-5,11-21,23-29H,6-7,9H2	null	C1C(C(C(C(C1OC2CC(C(C(C2O)O)O)OC(C#N)C3=CC=CC=C3)O)O)O)CO	-1.40287209	""	COCONUT:(CNP0186810)	2097152	440.19205	317.084375	2301_sirius_2367	2367
-6989	1	1	1	1	0.15757969713621744	-158.03929312605888	0.9999999999999999	113.27835589240253	C21H24O6	[M + H]+	XFPZGEOIWPLKLK	InChI=1S/C21H24O6/c1-10-5-16-19(12(3)20(22)26-16)17(6-11(2)15-8-14(10)15)27-21(23)13-7-18(24-4)25-9-13/h5,7,14-19H,2-3,6,8-9H2,1,4H3	null	CC1=CC2C(C(CC(=C)C3C1C3)OC(=O)C4=CC(OC4)OC)C(=C)C(=O)O2	2.64121509	""	COCONUT:(CNP0068289)	2097152	373.16343	712.96625	8728_sirius_9310	9310
-6990	1	1	1	1	0.15757820899455907	-234.35966725764712	0.9999999999999999	28.975692629857	C15H17NO3	[M + Na]+	ZLGDBHQXKFQABV	InChI=1S/C15H17NO3/c1-18-13-8-6-12(7-9-13)16-10-11-4-3-5-14(19-2)15(11)17/h3-9,16-17H,10H2,1-2H3	2-methoxy-6-[(4-methoxyanilino)methyl]phenol	COC1=CC=C(C=C1)NCC2=C(C(=CC=C2)OC)O	3.0	3785349	PubChem:(3785349);PubChem class - safety and toxic	67108866	282.11052	571.0822448730469	5819_sirius_6112	6112
-6991	1	1	1	1	0.15756480334516448	-669.6828317232928	0.0	24.310847294416554	C37H44N2O6	[M + H]+	WJWXFUULJQRTHL	InChI=1S/C37H44N2O6/c1-3-4-5-6-7-11-22-44-28-16-14-26(15-17-28)29(23-34(43)39-20-18-38(2)19-21-39)35-30(40)24-31(41)36-32(42)25-33(45-37(35)36)27-12-9-8-10-13-27/h8-10,12-17,24-25,29,40-41H,3-7,11,18-23H2,1-2H3	null	CCCCCCCCOC1=CC=C(C=C1)C(CC(=O)N2CCN(CC2)C)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=CC=C5)O)O	7.4000001	71825633;97960412;97960413	PubChem:(71825633 97960412 97960413);COCONUT:(CNP0120114)	2097154	613.32771	854.825	10618_sirius_11376	11376
-6992	1	5	1	6	0.15756166889411236	-70.83987067029223	0.017085427135678392	8.14321561564789	C15H22N5O11P	[M + Na]+	OTKILVSIHNCMGB	InChI=1S/C15H22N5O11P/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(23)5(1-21)29-14)31-15-10(24)8(22)6(30-15)2-28-32(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,17,18)(H2,25,26,27)	O-beta-Ribosyl(1''''-2'')adenosine-5''''-phosphate	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N	-3.8202467	3082280;66973679	MeSH:(3082280);PubChem:(3082280 66973679);PubMed	70	502.09271	529.1487500000001	5026_sirius_5237	5237
-6993	1	1	2	2	0.15755154500177304	-2.827576399921304	0.9999999999999999	155.165112670417	C39H66O5	[M + H]+	PGXBELQFNRPKBC	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40H,3-5,7,9-10,15-16,21-36H2,1-2H3	Diacylglycerol(18:2n6/18:3n3)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	9543737;14275407;102272274;134757898	COCONUT:(CNP0084476);HMDB:(7250);PubChem:(9543737 14275407 102272274 134757898);SuperNatural:(SN00217085);YMDB Mine;CHEBI:(89198);PubChem class - bio and metabolites	34379661354	615.49901	851.3100263951206	10591_sirius_11346	11346
-6994	1	1	1	1	0.15742331289580366	-113.43432575002429	0.9999999999999999	130.69153130723925	C22H26O7	[M + H]+	BKBJBGBNWACESC	InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3	null	CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	14464325;76324797	COCONUT:(CNP0140919);Natural Products:(UNPD56553 UNPD219589);PubChem:(14464325 76324797);SuperNatural:(SN00283361);PubMed	3178562	403.17586	574.447421875	5872_sirius_6170	6170
-6995	1	1	1	1	0.1574149179935994	-203.23138318122832	0.9999999999999999	32.86670568135033	C21H23NO4	[M + Na]+	JTZZGWPIBBTYNE	InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3	Cavidine	CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC	3.4000001	193148;335206;3651568;12443381;10383435;21635077	COCONUT:(CNP0270126);KNApSAcK:(26096);Natural Products:(UNPD46555 UNPD61891 UNPD176820);PubChem:(193148 335206 3651568 12443381 10383435 21635077);SuperNatural:(SN00355774 SN00375298 SN00347472);MeSH:(193148);PubMed	3178582	376.1527	700.235	8454_sirius_9013	9013
-6996	1	1	3	3	0.1573966835855571	-50.4400467795108	0.9999999999999999	200.9692983869588	C21H24O7	[M - H4O2 + H]+	VJOBNGRIBLNUKN	InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3	(+)-Medioresinol	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.29999995	181681;332425;4546425;11531249;13991178;10340221;92467540;101785450;124871763;124871764;133561836;138113862	COCONUT:(CNP0271621);KNApSAcK:(659);Natural Products:(UNPD23558 UNPD162877 UNPD23153);PubChem:(181681 332425 4546425 11531249 13991178 10340221 92467540 101785450 124871763 124871764 133561836 138113862);SuperNatural:(SN00014173 SN00014172 SN00014174 SN00157524 SN00002304 SN00347856 SN00273514);CHEBI:(67644);ZINC bio:(ZINC01574613 ZINC06735852 ZINC06735858 ZINC06735867);MeSH:(181681 332425 4546425 133561836 138113862);PubMed;KEGG Mine	8593121398	353.13865	704.3802294921875	8563_sirius_9133	9133
-6997	1	1	1	1	0.15738772263126294	-224.80767821626034	0.9999999999999999	51.911799262958304	C20H19NO4	[M + H]+	YYEOPBQYBHCFNZ	InChI=1S/C20H19NO4/c1-25-18-12-15(7-8-17(18)22)11-16-13-19(23)21(20(16)24)10-9-14-5-3-2-4-6-14/h2-8,11-12,22H,9-10,13H2,1H3	null	COC1=C(C=CC(=C1)C=C2CC(=O)N(C2=O)CCC3=CC=CC=C3)O	2.79999995	56723682;71963683	COCONUT:(CNP0111661);PubChem:(56723682 71963683);SuperNatural:(SN00106273);ZINC bio:(ZINC70666201)	3153922	338.13935	529.9199737548828	5075_sirius_5294	5294
-6998	1	1	1	1	0.15738167942026948	-152.03941174628193	0.9999999999999999	42.40666625604265	C13H15NO2	[M + H]+	JMBQKKAJIKAWKF	InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)	Dorimide	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	2.12526131	3487;9837324;10176773;76974292;76974293	HMDB:(15505);ZINC bio:(ZINC01530796 ZINC01530797);additional;HSDB:(77-21-4);MeSH:(3487);PubMed;NORMAN:(NS00008281);COCONUT:(CNP0133555);PubChem:(3487 9837324 10176773 76974292 76974293);CHEBI:(5439);PubChem class - bio and metabolites;KEGG:(C07489);PubChem class - safety and toxic;Training Set;PubChem class - drug	120349550	218.11794	541.898531665802	5310_sirius_5549	5549
-6999	1	1	1	1	0.15735057446086687	-327.30306925786533	0.1085427135678392	53.26912940826791	C29H31N3O3	[M + H]+	TXLGPGWHIIHRHH	InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3	null	CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5	5.69999981	135484659	PubChem:(135484659);PubMed;PubChem class - bio and metabolites	16777282	470.24342	723.16625	8960_sirius_9569	9569
-7000	1	2	1	2	0.15734999194629548	-749.291767670663	0.04974874371859297	60.06571335110499	C17H29N5O9	[M - H2O + H]+	ZGDVOBHHGAKAQA	InChI=1S/C17H29N5O9/c1-3-8(2)14(17(30)31)22-12(25)6-20-16(29)10(7-23)21-11(24)5-19-15(28)9(18)4-13(26)27/h8-10,14,23H,3-7,18H2,1-2H3,(H,19,28)(H,20,29)(H,21,24)(H,22,25)(H,26,27)(H,30,31)	null	CCC(C)C(C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)N	-3.54976702	57411968	PubChem:(57411968);PubChem class - bio and metabolites	16777218	430.19461	675.52	8010_sirius_8517	8517
-7001	1	1	1	3	0.15733912955203858	-68.26613091404263	0.9201005025125628	45.503650624546935	C18H18O6	[M + H3N + H]+	NOGXNAXHUOQSLC	InChI=1S/C18H18O6/c1-22-12-6-4-11(5-7-12)14(19)10-16(21)18-15(20)8-13(23-2)9-17(18)24-3/h4-9,20H,10H2,1-3H3	null	COC1=CC=C(C=C1)C(=O)CC(=O)C2=C(C=C(C=C2OC)OC)O	3.20000005	12669610	COCONUT:(CNP0184683);Natural Products:(UNPD153534);PubChem:(12669610)	2129922	348.14457	324.91375	2410_sirius_2480	2480
-7002	1	1	2	2	0.1573162922682821	-11.49178670358147	0.9999999999999999	107.81310234976611	C22H26O7	[M + H]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	403.17546	529.4971875000001	5035_sirius_5246	5246
-7003	1	1	1	1	0.15728219914695069	-66.99467389357902	0.9999999999999999	103.75970111136922	C22H28O7	[M - H2O + H]+	FIUKDYRAJAEJPH	InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3	5-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770240;73834301	COCONUT:(CNP0144691);HMDB:(39350);Natural Products:(UNPD47366);PubChem:(21770240 73834301);SuperNatural:(SN00276836);PubChem class - bio and metabolites	19955722	387.18087	511.03547559946776	4684_sirius_4875	4875
-7004	1	1	1	1	0.15724110911683792	-277.22253726164024	0.9999999999999999	176.34407158094584	C27H34O	[M + H]+	GTBFQOGSRWBGDY	InChI=1S/C27H34O/c1-24(2)21-11-13-27-15-14-25(3,18-27)12-10-22(27)26(21,4)17-20(23(24)28)16-19-8-6-5-7-9-19/h5-9,14-16,21-22H,10-13,17-18H2,1-4H3	null	CC1(C2CCC34CC(CCC3C2(CC(=CC5=CC=CC=C5)C1=O)C)(C=C4)C)C	6.73599386	""	COCONUT:(CNP0385372);Natural Products:(UNPD145277);SuperNatural:(SN00400753)	3178496	375.26912	870.6742325282097	10840_sirius_11611	11611
-7005	1	1	1	1	0.1572385292694772	-391.86036887549204	0.9999999999999999	66.03565705898482	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24479	590.1255312538146	6255_sirius_6595	6595
-7006	1	1	1	1	0.157237590182962	-288.5004981976888	0.9999999999999999	173.65494089763692	C29H36O	[M + H]+	NXIXBHMKUKUWCV	InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3	null	CC(=CCCC1=CCC(C(C1)CCC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)C	7.5	102004698	COCONUT:(CNP0121293);PubChem:(102004698);SuperNatural:(SN00163329)	3145730	401.28464	856.9343901312351	10644_sirius_11404	11404
-7007	1	1	2	2	0.15716286530141885	-22.25747366190929	0.9999999999999999	76.40429562321174	C12H22O11	[M - H2O + H]+	QIGJYVCQYDKYDW	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2	Nigerose	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	-4.19999981	129887;439512;439637;440240;4195243;5287770;5288340;5288768;9798107;9798108;9819401;9840966;9967861;11013287;15560009;15560010;15560011;15560014;15560016;16219440;21581151;21581152;21121206;24812250;45480590;44176417;44246480;49820613;49822388;46916363;46916405;46931125;52939789;54229533;60076984;59101134;57679915;59140762;57832405;68977357;68977360;68977795;69903934;69905492;71010344;71749900;70822988;70864857;70875643;70930734;71317027;71476884;90658077;89762396;91114576;89824769;95162406;95162407;95162408;95162409;95162568;95162569;95162570;95162571;95162572;95162573;95162574;95162575;91373772;97050062;97050063;97050064;91846874;91848228;91848256;91848311;91849191;91849310;91849315;91850171;91851217;91852120;91852649;91853291;91853778;91854857;91855557;91857854;91859090;91859136;91861305;91861703;91861827;102014817;101359398;118968875;118973957;122679508;122692687;124916011;124916012;124916013;124916014;126557672;129630279;131707376;131707498;133611837;133688412;134128057;134814111;135019516;132451890	HMDB:(29882 60068);SuperNatural:(SN00334900 SN00323622 SN00251805 SN00351022 SN00382142 SN00249049 SN00326958 SN00268649 SN00384785 SN00364508 SN00285437 SN00359243 SN00237947 SN00257979 SN00372975 SN00371581 SN00311516 SN00267586);ZINC bio:(ZINC04095663 ZINC04095664 ZINC04095786 ZINC04095787 ZINC04544899 ZINC04544901 ZINC04544903 ZINC04544905);additional;MeSH:(129887 439512 439637 15560009 15560011 16219440 44246480 97050062 129630279 134128057);Plantcyc:(3-BETA-D-GLUCOSYLGLUCOSE);PubMed;COCONUT:(CNP0217324);KNApSAcK:(1137);Natural Products:(UNPD6272 UNPD57513 UNPD52362 UNPD70960 UNPD134344 UNPD150832 UNPD89720 UNPD208792 UNPD58592 UNPD140653 UNPD166455 UNPD57476 UNPD106821 UNPD195260 UNPD195361 UNPD208852 UNPD32928 UNPD169705 UNPD115297 UNPD94733 UNPD87759);PubChem:(129887 439512 439637 440240 4195243 5287770 5288340 5288768 9798107 9798108 9819401 9840966 9967861 11013287 15560009 15560010 15560011 15560014 15560016 16219440 21581151 21581152 21121206 24812250 45480590 44176417 44246480 49820613 49822388 46916363 46916405 46931125 52939789 54229533 60076984 59101134 57679915 59140762 57832405 68977357 68977360 68977795 69903934 69905492 71010344 71749900 70822988 70864857 70875643 70930734 71317027 71476884 90658077 89762396 91114576 89824769 95162406 95162407 95162408 95162409 95162568 95162569 95162570 95162571 95162572 95162573 95162574 95162575 91373772 97050062 97050063 97050064 91846874 91848228 91848256 91848311 91849191 91849310 91849315 91850171 91851217 91852120 91852649 91853291 91853778 91854857 91855557 91857854 91859090 91859136 91861305 91861703 91861827 102014817 101359398 118968875 118973957 122679508 122692687 124916011 124916012 124916013 124916014 126557672 129630279 131707376 131707498 133611837 133688412 134128057 134814111 135019516 132451890);CHEBI:(53451 61110 60180 61772 61663 53651 7570 59430 18411 144332 52996 27554 60477 52997 62330);PubChem class - bio and metabolites;KEGG:(C19773 C04147 C01518 C02048);Biocyc:(CPD-10703 CPD8J2-19 3-BETA-D-GLUCOSYLGLUCOSE CPD-12789 CPD-13557)	20621694	325.11346	413.23	3461_sirius_3575	3575
-7008	1	1	1	1	0.15712627695936623	-235.26791719322517	0.9974874371859296	33.481282021598226	C20H24N4O2	[M + H]+	BUZZZPBDSHVEFR	InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)	D-Phenylalanyl-N-(Pyridin-2-Ylmethyl)-L-Prolinamide	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NCC3=CC=CC=N3	1.54453552	57336488;72200548	PubChem:(57336488 72200548);PubMed;PubChem class - drug;PubChem class - bio and metabolites	50331714	353.19784	102.13999999999999	574_sirius_586	586
-7009	1	1	1	1	0.1570921942714589	-398.07216810747593	0.9999999999999999	56.318739272203565	C27H41NO4	[M + H]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	444.3114	920.4420312500001	11536_sirius_12374	12374
-7010	1	1	1	1	0.15707397553507038	-304.7686880798121	0.9999999999999999	84.56437227053418	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.40082	969.0649999999999	12315_sirius_13237	13237
-7011	1	1	1	1	0.15700734398248403	-247.0620446195227	0.9999999999999999	59.18204056298827	C20H24N2O4	[M + H]+	OAKNFWAXMSTFMB	InChI=1S/C20H24N2O4/c1-15-5-9-17(10-6-15)25-19(23)21-13-3-4-14-22-20(24)26-18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H,22,24)	null	CC1=CC=C(C=C1)OC(=O)NCCCCNC(=O)OC2=CC=C(C=C2)C	4.67483807	""	COCONUT:(CNP0045206);SuperNatural:(SN00140752)	3145728	357.18156	488.69140625	4396_sirius_4561	4561
-7012	1	1	1	1	0.15700464941783404	-318.6820637373358	0.9999999999999999	54.48946225923793	C27H43NO4	[M + H]+	ZSDBUJBJWGVNKA	InChI=1S/C27H44NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31-32H,4-14H2,1-3H3/q+1	null	CC1CCC2C(C3CCC4C(C3C[N+]2(C1)O)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	3.4000001	3903817;44654662;98463800;98463802;98463803;98463804;124838007;124838008;124838009;124838010	PubChem:(3903817 44654662 98463800 98463802 98463803 98463804 124838007 124838008 124838009 124838010);COCONUT:(CNP0008298 CNP0273076)	2097154	446.32672	935.9100244140625	11793_sirius_12654	12654
-7013	1	1	1	1	0.1569937661294112	-81.68088981121772	0.9999999999999999	30.60495347049287	C16H26O8	[M + Na]+	VNPZQBORDBFYGV	InChI=1S/C16H26O8/c1-9(6-12(18)19)4-3-5-10(2)8-23-16-15(22)14(21)13(20)11(7-17)24-16/h5-6,11,13-17,20-22H,3-4,7-8H2,1-2H3,(H,18,19)	null	CC(=CC(=O)O)CCC=C(C)COC1C(C(C(C(O1)CO)O)O)O	0.020350771	49788112	COCONUT:(CNP0141300);Natural Products:(UNPD199795);PubChem:(49788112)	2129922	369.15243	314.895	2276_sirius_2342	2342
-7014	1	1	1	1	0.1569879834970628	-236.41392472535907	0.9999999999999999	114.35483309456349	C39H54O7	[M + H3N + H]+	UBXXINDHMLSJFE	InChI=1S/C39H54O7/c1-22-14-17-39(34(44)45)19-18-37(6)25(32(39)23(22)2)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-24-8-11-26(40)27(41)20-24/h8-11,13,20,22-23,28-30,32-33,40-42H,12,14-19,21H2,1-7H3,(H,44,45)	(1R,2S,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)C)C)C2C1C)C)C(=O)O	8.30000019	10651683;10699274;16083171;100918564;100918565	COCONUT:(CNP0212241 CNP0279195);KNApSAcK:(43076);Natural Products:(UNPD46177 UNPD4054 UNPD131765);PubChem:(10651683 10699274 16083171 100918564 100918565);SuperNatural:(SN00340701 SN00178143 SN00304088 SN00370354)	3178514	652.42163	1025.4764257812499	13007_sirius_14028	14028
-7015	1	1	1	1	0.15688939996449217	-28.998750751152734	0.9999999999999999	143.54992192670926	C21H26O5	[M + H]+	UWQAGEKVHIFTRM	InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6,8-14,21-22H,1,7H2,2-5H3	null	CC(C(C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2)CC=C)OC	4.19999981	9998500;44566604;44566613;102586103;102586104	COCONUT:(CNP0242579);Natural Products:(UNPD223539);PubChem:(9998500 44566604 44566613 102586103 102586104);PubMed	2129986	359.18575	544.5943749999999	5354_sirius_5595	5595
-7016	1	1	2	2	0.15688513347922609	-35.23617264301556	0.9623115577889447	79.88650328450777	C15H14O7	[M - H2O + H]+	SBZWTSHAFILOTE	InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H	Resivit	C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O	0.53420186	71629;155206;440833;445881;11208959;51371467;51377540;56679629;59024524;69378103	SuperNatural:(SN00394616 SN00234107 SN00157852 SN00244281);ZINC bio:(ZINC00000419 ZINC00968223 ZINC03591028 ZINC04096940);MeSH:(71629);Plantcyc:(ALPHA-N-DIACETYLNEURAMINYL-23-BETA-D-ETC CPD-590);PubMed;NORMAN:(NS00065837);COCONUT:(CNP0295674);KNApSAcK:(8991);Natural Products:(UNPD16585 UNPD18506 UNPD65220);PubChem:(71629 155206 440833 445881 11208959 51371467 51377540 56679629 59024524 69378103);CHEBI:(15758 11412);PubChem class - bio and metabolites;KEGG:(C05906);YMDB:(1726);Biocyc:(CPD-19095 CPD-590)	20425078	289.07134	298.92562499999997	2035_sirius_2090	2090
-7017	1	1	1	1	0.1568643765986493	-405.649806436538	0.026130653266331662	35.4875132780721	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32458	914.8075	11436_sirius_12260	12260
-7018	1	2	1	2	0.15686184792560046	-332.18537471644663	0.15477386934673368	39.950389031668344	C15H26N2O3	[M + Na]+	XNBGKXDYQLGJOJ	InChI=1S/C15H26N2O3/c1-11(2)17-7-5-13-9-16(15(19)10-20-3)6-4-12(13)8-14(17)18/h11-13H,4-10H2,1-3H3	null	CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC	1.14771271	""	COCONUT:(CNP0024416);SuperNatural:(SN00021840)	3145728	305.18419	641.6953515625	7311_sirius_7754	7754
-7019	1	1	1	2	0.15684503276483572	-122.88518114614276	0.9814070351758795	7.340660518267191	C18H21NO3	[M + Na]+	OROGSEYTTFOCAN	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3	Actacode	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	1.93667305	2828;5836;15015;667471;163159;908065;908067;5702288;5149482;5284371;5315991;5324288;5357394;5360322;5390102;5417141;5417142;5417143;5492983;5493071;6560398;6560399;12303748;12303752;12303754;11066604;11865406;16217585;16219112;21853635;21853636;23872050;24740239;24985078;41790645;44246727;54165816;54165817;54165818;54165819;60052696;60052697;57864705;59666331;59666332;59666334;59666341;59666342;59666343;59666357;59666346;59666347;59666348;59666351;59666355;59666358;59666359;59666360;59666361;59666364;59666371;59666366;59666367;59666370;59666374;59666375;59666377;59666380;59666382;59666383;59666384;59666386;59666387;59666389;59666396;59666397;59666399;59666401;59666403;59666405;59666407;59666408;59666409;59666411;59666413;59666414;59666415;59666416;59666421;59666422;59666423;59666425;59666426;59666427;59666428;59666429;59666430;59666431;59666433;59666434;59666438;59666439;59666441;59666444;59666448;59666450;59666453;59666455;59666456;59666457;59666458;59666460;59666464;59666465;59666467;59666468;59666469;59666471;59666474;59666475;59666476;59666479;59666481;59666483;59666484;59666489;59666490;59666494;59666495;59666498;59666502;59666504;59666505;59666511;59666512;59666513;59666514;59666515;59666516;59666517;59666522;59666523;59666525;59666526;59666528;59666529;59666531;59666533;59666535;59666537;59666538;59666539;59666542;59666543;59666545;59666546;59666550;59666551;59666555;59666556;59666558;59666560;59666561;59666562;59666563;59666565;59666568;59666570;59666572;59666575;59666576;59666578;59666579;59666581;59666583;59666586;59666587;59666590;59666591;59666592;59666596;59666597;59666598;59666602;59666603;59666604;59666605;59666606;59666608;59666609;59666610;59666613;59666615;59666616;59666620;59666624;59666625;59666626;59666627;59666631;59666633;59666637;59666641;59666642;59666644;59666645;59666646;59666647;59666651;59666654;59666656;59666657;59666658;59666659;59666660;59666661;59666662;59666663;59666665;59666668;59666669;59666670;59666673;59666674;59666678;59666680;59666682;59666683;59666685;59666686;59666687;59666689;59666691;59666693;59666696;59666697;59666700;59666701;59666705;59666709;59666712;59666715;59666720;59666721;59666722;59666723;59666724;59666725;59666726;59666727;59666728;59666729;59666731;59666734;59666737;59666738;59666739;59666744;59666746;59666747;59666748;59666749;59666753;59666757;59666760;59666763;59666764;59666766;59666767;59666768;59666769;59666770;59666771;59666775;59666776;59666778;59666779;59666782;59666784;59666785;59666787;59666789;59666790;59666791;59666794;59666796;59666798;59666801;59666807;59666808;59666810;59666811;59666813;59666816;59666819;59666820;59666821;59666823;59666824;59666825;59666826;59666829;59666830;59666832;59666833;59666834;59666835;59666836;59666837;59666839;59666840;59666841;59666843;59666851;59666853;59666855;59666856;59666857;59666858;59666860;59666863;59666865;59666866;59666868;59666871;59666879;59666880;59666881;59666882;59666886;59666887;59666888;59666890;59666891;59666893;59666895;59666897;59666898;59666900;59666901;59666903;59666904;59666905;59666911;59666912;59666914;59666915;59666916;59666920;59666928;59666929;59666930;59666935;59666941;59666943;59666947;59666948;59666956;59666950;59666951;59666954;59666958;59666960;59666962;59666964;59666965;59666969;59666971;59666974;59666975;59666980;59666981;59666988;59666989;59666990;59666991;59666992;59666995;59666996;59666998;59667001;59667002;59667003;59667005;59667006;59667007;59667009;59667010;59667011;59667012;59667014;59667015;59667016;59667018;59667020;59667022;59667024;59667025;59667031;59667036;59667039;59667042;59667043;59667044;59667045;59667046;59667049;59667050;59667052;59667060;59667061;59667063;59667064;59667065;59667066;59667068;59667069;59667070;59667071;59667072;59667074;59667075;59667077;59667078;59667079;59667080;59667083;59667086;59667087;59667088;59667090;59667092;59667094;59667095;59667097;59667100;59667101;59667102;59667107;59667108;59667109;59667111;59667112;59667113;59667114;59667118;59667119;59667120;59667121;59667123;59667127;59667128;59667130;59667131;59667132;59667133;59667134;59667137;59667138;59667140;59667141;59667143;59667144;59667145;59667146;59667148;59667154;59667157;59667159;59667165;59667166;59667168;59667169;59667170;59667173;59667177;59667182;59667185;59667187;59667189;59667193;59667194;59667195;59667196;59667199;59667200;59667206;59667207;59667209;59667213;59667215;59667217;59667218;59667219;59667221;59667222;59667230;59667224;59667225;59667226;59667235;59667237;59667238;59667239;59667240;59667243;59667247;59667248;59667249;59667251;59667252;59667253;59667254;59667286;59667255;59667256;59667257;59667259;59667260;59667263;59667264;59667265;59667266;59667267;59667268;59667271;59667272;59667273;59667274;59667276;59667279;59667282;59667284;59667285;59667287;59667288;59667289;59667292;59667295;59667297;59667298;59667299;59667301;59667302;59667303;59667305;59667307;59667308;59667310;59667312;58905558;59896109;59906840;71776762;71166977;71312317;71314973;71314974;70971414;73945197;76973612;90685762;90764444;118245126;118245131;126969213;130436953;131706713;131707759	HMDB:(4995);SuperNatural:(SN00280499 SN00245615 SN00319431 SN00064335);ZINC bio:(ZINC00402777 ZINC02039583 ZINC03806721 ZINC03830598);additional;HSDB:(76-57-3);MeSH:(5284371 5324288);Plantcyc:(CODEINE);PubMed;NORMAN:(NS00000391);COCONUT:(CNP0185675 CNP0247089);KNApSAcK:(1837);Natural Products:(UNPD63789 UNPD113335 UNPD129263);PubChem:(2828 5836 15015 667471 163159 908065 908067 5702288 5149482 5284371 5315991 5324288 5357394 5360322 5390102 5417141 5417142 5417143 5492983 5493071 6560398 6560399 12303748 12303752 12303754 11066604 11865406 16217585 16219112 21853635 21853636 23872050 24740239 24985078 41790645 44246727 54165816 54165817 54165818 54165819 60052696 60052697 57864705 59666331 59666332 59666334 59666341 59666342 59666343 59666357 59666346 59666347 59666348 59666351 59666355 59666358 59666359 59666360 59666361 59666364 59666371 59666366 59666367 59666370 59666374 59666375 59666377 59666380 59666382 59666383 59666384 59666386 59666387 59666389 59666396 59666397 59666399 59666401 59666403 59666405 59666407 59666408 59666409 59666411 59666413 59666414 59666415 59666416 59666421 59666422 59666423 59666425 59666426 59666427 59666428 59666429 59666430 59666431 59666433 59666434 59666438 59666439 59666441 59666444 59666448 59666450 59666453 59666455 59666456 59666457 59666458 59666460 59666464 59666465 59666467 59666468 59666469 59666471 59666474 59666475 59666476 59666479 59666481 59666483 59666484 59666489 59666490 59666494 59666495 59666498 59666502 59666504 59666505 59666511 59666512 59666513 59666514 59666515 59666516 59666517 59666522 59666523 59666525 59666526 59666528 59666529 59666531 59666533 59666535 59666537 59666538 59666539 59666542 59666543 59666545 59666546 59666550 59666551 59666555 59666556 59666558 59666560 59666561 59666562 59666563 59666565 59666568 59666570 59666572 59666575 59666576 59666578 59666579 59666581 59666583 59666586 59666587 59666590 59666591 59666592 59666596 59666597 59666598 59666602 59666603 59666604 59666605 59666606 59666608 59666609 59666610 59666613 59666615 59666616 59666620 59666624 59666625 59666626 59666627 59666631 59666633 59666637 59666641 59666642 59666644 59666645 59666646 59666647 59666651 59666654 59666656 59666657 59666658 59666659 59666660 59666661 59666662 59666663 59666665 59666668 59666669 59666670 59666673 59666674 59666678 59666680 59666682 59666683 59666685 59666686 59666687 59666689 59666691 59666693 59666696 59666697 59666700 59666701 59666705 59666709 59666712 59666715 59666720 59666721 59666722 59666723 59666724 59666725 59666726 59666727 59666728 59666729 59666731 59666734 59666737 59666738 59666739 59666744 59666746 59666747 59666748 59666749 59666753 59666757 59666760 59666763 59666764 59666766 59666767 59666768 59666769 59666770 59666771 59666775 59666776 59666778 59666779 59666782 59666784 59666785 59666787 59666789 59666790 59666791 59666794 59666796 59666798 59666801 59666807 59666808 59666810 59666811 59666813 59666816 59666819 59666820 59666821 59666823 59666824 59666825 59666826 59666829 59666830 59666832 59666833 59666834 59666835 59666836 59666837 59666839 59666840 59666841 59666843 59666851 59666853 59666855 59666856 59666857 59666858 59666860 59666863 59666865 59666866 59666868 59666871 59666879 59666880 59666881 59666882 59666886 59666887 59666888 59666890 59666891 59666893 59666895 59666897 59666898 59666900 59666901 59666903 59666904 59666905 59666911 59666912 59666914 59666915 59666916 59666920 59666928 59666929 59666930 59666935 59666941 59666943 59666947 59666948 59666956 59666950 59666951 59666954 59666958 59666960 59666962 59666964 59666965 59666969 59666971 59666974 59666975 59666980 59666981 59666988 59666989 59666990 59666991 59666992 59666995 59666996 59666998 59667001 59667002 59667003 59667005 59667006 59667007 59667009 59667010 59667011 59667012 59667014 59667015 59667016 59667018 59667020 59667022 59667024 59667025 59667031 59667036 59667039 59667042 59667043 59667044 59667045 59667046 59667049 59667050 59667052 59667060 59667061 59667063 59667064 59667065 59667066 59667068 59667069 59667070 59667071 59667072 59667074 59667075 59667077 59667078 59667079 59667080 59667083 59667086 59667087 59667088 59667090 59667092 59667094 59667095 59667097 59667100 59667101 59667102 59667107 59667108 59667109 59667111 59667112 59667113 59667114 59667118 59667119 59667120 59667121 59667123 59667127 59667128 59667130 59667131 59667132 59667133 59667134 59667137 59667138 59667140 59667141 59667143 59667144 59667145 59667146 59667148 59667154 59667157 59667159 59667165 59667166 59667168 59667169 59667170 59667173 59667177 59667182 59667185 59667187 59667189 59667193 59667194 59667195 59667196 59667199 59667200 59667206 59667207 59667209 59667213 59667215 59667217 59667218 59667219 59667221 59667222 59667230 59667224 59667225 59667226 59667235 59667237 59667238 59667239 59667240 59667243 59667247 59667248 59667249 59667251 59667252 59667253 59667254 59667286 59667255 59667256 59667257 59667259 59667260 59667263 59667264 59667265 59667266 59667267 59667268 59667271 59667272 59667273 59667274 59667276 59667279 59667282 59667284 59667285 59667287 59667288 59667289 59667292 59667295 59667297 59667298 59667299 59667301 59667302 59667303 59667305 59667307 59667308 59667310 59667312 58905558 59896109 59906840 71776762 71166977 71312317 71314973 71314974 70971414 73945197 76973612 90685762 90764444 118245126 118245131 126969213 130436953 131706713 131707759);CHEBI:(57871 16714);PubChem class - bio and metabolites;KEGG:(C06174);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(CODEINE)	121564030	322.14167	633.4489121321868	7130_sirius_7546	7546
-7020	1	1	2	2	0.15683432609518436	-2.6195861466103167	0.9999999999999999	151.53688308910364	C39H66O5	[M + H]+	PGXBELQFNRPKBC	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40H,3-5,7,9-10,15-16,21-36H2,1-2H3	Diacylglycerol(18:2n6/18:3n3)	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	9543737;14275407;102272274;134757898	COCONUT:(CNP0084476);HMDB:(7250);PubChem:(9543737 14275407 102272274 134757898);SuperNatural:(SN00217085);YMDB Mine;CHEBI:(89198);PubChem class - bio and metabolites	34379661354	615.49911	843.6100260924752	10503_sirius_11246	11246
-7021	1	1	1	6	0.1568070727798703	-218.8990098346371	0.6231155778894473	47.99886513517122	C14H16O8P2	[M + H]+	VYOQEFLMJZOSNJ	InChI=1S/C14H16O8P2/c15-23(16,17)13-7-3-1-5-11(13)21-9-10-22-12-6-2-4-8-14(12)24(18,19)20/h1-8H,9-10H2,(H2,15,16,17)(H2,18,19,20)	2-[2-(2-phosphonophenoxy)ethoxy]phenylphosphonic acid	C1=CC=C(C(=C1)OCCOC2=CC=CC=C2P(=O)(O)O)P(=O)(O)O	-0.400000006	2784232;7020673	COCONUT:(CNP0041264);PubChem:(2784232 7020673);SuperNatural:(SN00134563);PubMed;ZINC bio:(ZINC22340991)	3153986	375.04041	562.627734375	5695_sirius_5973	5973
-7022	1	1	1	1	0.1567639697061661	-464.0734867007546	0.9999999999999999	75.77712286073245	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.33913	741.7490625	9241_sirius_9876	9876
-7023	1	1	2	2	0.15673826383507744	-91.72576033008328	0.9999999999999999	172.62712941565343	C13H20O2	[M + H]+	GSTVTHMQXVKNQF	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3	3-Oxo-7,8-dihydro-.alpha.-ionone	CC1=CC(=O)CC(C1CCC(=O)C)(C)C	1.39999998	592057	NORMAN:(NS00060559);COCONUT:(CNP0205660);KNApSAcK:(48295);Natural Products:(UNPD104658);PubChem:(592057);SuperNatural:(SN00376682);YMDB Mine	34363179026	209.15402	322.50250000000005	2367_sirius_2436	2436
-7024	1	1	1	3	0.15670279353085984	-363.9580713950964	0.9577889447236182	71.20949191769117	C29H35NO7	[M + H]+	KVBLHLYCULWWIK	InChI=1S/C29H35NO7/c1-30-17-20-10-21(15-23(32)11-20)24(12-19-6-9-26(34)29(14-19)37-3)27(35)16-22(31)7-4-18-5-8-25(33)28(13-18)36-2/h5-6,8-11,13-15,22,24,30-34H,4,7,12,16-17H2,1-3H3/p+1	null	C[NH2+]CC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(CCC3=CC(=C(C=C3)O)OC)O	0.0	""	COCONUT:(CNP0099485 CNP0104836);SuperNatural:(SN00177191)	3145728	510.24951	467.90656250000006	4118_sirius_4260	4260
-7025	1	1	1	1	0.15664762596825568	-330.8548274974056	0.9999999999999999	90.144166349812	C22H34N2O3	[M + H]+	ONVQFXOABOEKRL	InChI=1S/C22H34N2O3/c1-6-17-15-24(21(26)22(2,3)4)12-11-18(17)13-20(25)23-14-16-7-9-19(27-5)10-8-16/h7-10,17-18H,6,11-15H2,1-5H3,(H,23,25)	2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC=C(C=C2)OC)C(=O)C(C)(C)C	3.4000001	11912486	COCONUT:(CNP0044309);PubChem:(11912486);SuperNatural:(SN00012662);ZINC bio:(ZINC05415281)	3153922	375.26464	713.8132199698687	8797_sirius_9387	9387
-7026	1	1	1	1	0.15664001796116916	-292.3501603139161	0.9999999999999999	80.58934087159606	C29H30O7	[M + H]+	ONONBUNYLFASFU	InChI=1S/C29H30O7/c1-11(2)20-15-7-13(5)22(25(32)16(15)9-19(31)27(20)34)23-14(6)8-17-21(12(3)4)29(36)26(33)18(10-30)24(17)28(23)35/h7-12,31-36H,1-6H3	Mono-aldehyde gossypol	CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O)O)O)C(C)C	6.9000001	195071	MeSH:(195071);PubChem:(195071);PubMed;KEGG Mine	8589934662	491.20692	503.705	4598_sirius_4780	4780
-7027	1	1	1	1	0.15661142022418775	-122.0486096022724	0.9999999999999999	126.53421278083701	C18H16O4	[M + H]+	SUGCCWKDSPUMMB	InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)	(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enoic acid	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC(=O)O)O	3.9000001	11220169;72756506	COCONUT:(CNP0338214 CNP0345723);PubChem:(11220169 72756506);SuperNatural:(SN00162940);PubMed	3145794	297.11262	484.987421875	4337_sirius_4497	4497
-7028	1	1	1	1	0.15659281728512905	-436.2815071811454	0.9999999999999999	107.5782555385235	C27H35NO5	[M + H]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	454.25939	731.9225	9107_sirius_9729	9729
-7029	1	1	1	1	0.15658823484332102	-466.1017709391324	0.9999999999999999	65.82085485181696	C39H48N2O7	[M + H]+	PWDNEPCXHLOUJH	InChI=1S/C39H48N2O7/c1-40-25-8-10-26-24(15-25)4-3-5-27(26)29-16-22(7-11-32(29)43)23-6-9-28-33(44)18-35(48-34(28)17-23)36-30(14-21-12-13-41-19-21)39(47-2)38(46)37(45)31(36)20-42/h3,5,7-8,10-13,16,19,23-28,33-35,40-46H,4,6,9,14-15,17-18,20H2,1-2H3	null	CNC1CC2CC=CC(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O	5.58651495	""	COCONUT:(CNP0188149)	2097152	657.35421	818.75185546875	10174_sirius_10902	10902
-7030	1	1	1	1	0.15658551923016056	-97.39547361870503	0.9999999999999999	70.53896398444414	C16H26O7	[M + H]+	UOMCEPGAYMFPPV	InChI=1S/C16H26O7/c1-8-5-16(2,3)9(4-10(8)18)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h5,9,11-15,17,19-21H,4,6-7H2,1-3H3	null	CC1=CC(C(CC1=O)COC2C(C(C(C(O2)CO)O)O)O)(C)C	-0.200000003	101142124	COCONUT:(CNP0107577);KNApSAcK:(36364);Natural Products:(UNPD33804);PubChem:(101142124);SuperNatural:(SN00291463)	3178514	331.17563	289.6175	1854_sirius_1903	1903
-7031	1	1	1	1	0.15657248736228127	-228.92721203546668	0.9999999999999999	169.54136111432854	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.2642	914.6600000000001	11438_sirius_12263	12263
-7032	1	3	1	4	0.15654977771085068	-491.42504527980805	0.02814070351758794	27.547220232225968	C28H33N7O4	[M + Na]+	AKQVBXCHXXKSGD	InChI=1S/C28H33N7O4/c36-22-23(37)28(39-24(22)27(38)33-17-9-10-17)35-15-32-21-25(30-14-31-26(21)35)29-12-11-16-13-34(18-5-1-2-6-18)20-8-4-3-7-19(16)20/h3-4,7-8,13-15,17-18,22-24,28,36-37H,1-2,5-6,9-12H2,(H,33,38)(H,29,30,31)	null	C1CCC(C1)N2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)C6C(C(C(O6)C(=O)NC7CC7)O)O	2.5	9828453;44357247;46876444	MeSH:(9828453);PubChem:(9828453 44357247 46876444);PubMed	70	554.24793	576.104765625	5937_sirius_6241	6241
-7033	1	1	1	3	0.15650799553280026	-394.36961544915795	0.9653266331658293	18.79935661147887	C28H25NO7	[M + Na]+	SGXYKVLUHHFQAA	InChI=1S/C28H25NO7/c1-33-21-11-9-20(10-12-21)24-17-27(31)36-25-16-22(13-14-23(24)25)35-26(30)8-5-15-29-28(32)34-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17H,5,8,15,18H2,1H3,(H,29,32)	[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylamino)butanoate	COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OC(=O)CCCNC(=O)OCC4=CC=CC=C4	4.30000019	1750413	COCONUT:(CNP0261982);PubChem:(1750413);SuperNatural:(SN00052881);ZINC bio:(ZINC02093603)	3153922	510.15265	572.4913281250001	5841_sirius_6135	6135
-7034	1	1	1	1	0.15649783651354562	-207.85357994397702	0.9999999999999999	123.38251210075771	C24H30O9	[M + H3N + H]+	LUVBXKQCOJYEJY	InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid	CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	1.5	20638729;20638730;126456492;126456493	PubChem:(20638729 20638730 126456492 126456493);CHEBI:(137488 136635);KEGG Mine	8589934626	480.22335	547.899375	5418_sirius_5667	5667
-7035	1	1	3	3	0.15647899782248995	-196.00463102723535	0.9999999999999999	147.95907401116617	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32632	998.8175	12730_sirius_13727	13727
-7036	1	1	1	2	0.15647641064369752	-368.72895661444295	0.9407035175879397	34.92745248167757	C29H29NO7	[M + H]+	WBVFUZJUJIYEQQ	InChI=1S/C29H29NO7/c1-30(29(31)19-7-9-22-25(14-19)37-16-36-22)11-10-18-13-26(34-4)28(35-5)27-20(18)8-6-17-12-23(32-2)24(33-3)15-21(17)27/h6-9,12-15H,10-11,16H2,1-5H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)C4=CC5=C(C=C4)OCO5	5.5	121542186	PubChem:(121542186);COCONUT:(CNP0410973)	2097154	504.20214	535.947265625	5189_sirius_5417	5417
-7037	1	1	1	1	0.15637819849541615	-86.19166140045606	0.9999999999999999	19.496478729149132	C14H34N4	[M + Na]+	PGMIWVSHZMWSSI	InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3	Tocris-0500	CCNCCCNCCCCNCCCNCC	0.699999988	4283;54758654	PubChem:(4283 54758654);CHEBI:(90282);MeSH:(4283);Training Set;PubMed;Biocyc:(CPD0-1684)	18534	281.26715	924.85	11626_sirius_12475	12475
-7038	1	1	1	1	0.15637746194123694	-30.940942365696873	0.9999999999999999	92.58822368839081	C11H14O5	[M + H]+	CEARZEQLIHOYSV	InChI=1S/C11H14O5/c1-13-7-5-8(14-2)10(11(12)16-4)9(6-7)15-3/h5-6H,1-4H3	methyl 2,4,6-trimethoxybenzoate	COC1=CC(=C(C(=C1)OC)C(=O)OC)OC	1.70000005	289740	PubChem class - safety and toxic;PubChem:(289740);PubMed;ZINC bio:(ZINC00394568)	67117122	227.09179	414.59125	3484_sirius_3599	3599
-7039	1	1	1	1	0.15635650266247164	-541.8662611217901	0.9959798994974874	29.660007946156185	C31H38N2O7	[M + H]+	TWWQHCKLTXDWBD	InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)	manumycin	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	4.0999999	4010;5282072;5387246;6438330;9893775;10995221;15923559;11981008;16219669;53230011;71684620;71308643;98053136;124918588;127243447;129374491;133126593;138115283	COCONUT:(CNP0106815);Natural Products:(UNPD41643 UNPD81179 UNPD64590);PubChem:(4010 5282072 5387246 6438330 9893775 10995221 15923559 11981008 16219669 53230011 71684620 71308643 98053136 124918588 127243447 129374491 133126593 138115283);SuperNatural:(SN00315387 SN00396148 SN00371328);CHEBI:(29623);additional;MeSH:(4010 6438330 11981008 15923559 53230011 71684620 138115283);KEGG:(C12111);Training Set;PubMed;Biocyc:(CPD-18768)	3721574	551.27571	472.1386236572266	4166_sirius_4313	4313
-7040	1	1	1	1	0.1563001469576449	-151.56555821676423	0.9999999999999999	90.35120500743312	C13H26N2O	[M + Na]+	WWJQXTZJMRRZAR	InChI=1S/C13H26N2O/c1-2-3-4-6-9-14-13(16)12-15-10-7-5-8-11-15/h2-12H2,1H3,(H,14,16)	N-Hexyl-1-piperidineacetamide	CCCCCCNC(=O)CN1CCCCC1	2.79999995	3063350	PubChem:(3063350);PubChem class - safety and toxic	67108866	249.19474	723.11828125	8962_sirius_9571	9571
-7041	1	1	1	1	0.1562761179825492	-189.5858616059861	0.9999999999999999	50.796120976050496	C22H18N2O4	[M + H]+	XULWUJNRHNYSSD	InChI=1S/C22H18N2O4/c1-14-11-17(8-9-18(14)24-21(25)15-5-3-2-4-6-15)23-22(26)16-7-10-19-20(12-16)28-13-27-19/h2-12H,13H2,1H3,(H,23,26)(H,24,25)	N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide	CC1=C(C=CC(=C1)NC(=O)C2=CC3=C(C=C2)OCO3)NC(=O)C4=CC=CC=C4	3.79999995	1092904	PubChem:(1092904);PubMed;CHEBI:(121157)	98	375.13439	531.677477800846	5109_sirius_5329	5329
-7042	1	1	1	2	0.15620871286744203	-287.85894066526293	0.9869346733668344	48.59813890185314	C20H25NO8	[M + H]+	LRXKGKMIXXSWGY	InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)	null	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=CC2=CC=CC=C2)O	-0.400000006	50912832;137347872;139033308	PubChem:(50912832 137347872 139033308);PubChem class - bio and metabolites	16777218	408.16636	319.95828125	2338_sirius_2406	2406
-7043	1	1	1	1	0.15615278098129232	-371.42786257846655	0.993467336683417	127.97870423473631	C35H53NO7	[M + H]+	OBNXRYQHJAIQNO	InChI=1S/C35H53NO7/c1-20(15-22(37)16-21(2)31(42)43)23-17-28(41)33(4)29-24(38)18-26-32(3,13-14-36-5)27(40)9-12-34(26)10-7-6-8-11-35(23,33)19-25(39)30(29)34/h16,20,22-24,26,28,36-38,41H,6-15,17-19H2,1-5H3,(H,42,43)	null	CC(CC(C=C(C)C(=O)[O-])O)C1CC(C2(C13CCCCCC45CCC(=O)C(C4CC(C2=C5C(=O)C3)O)(C)CC[NH2+]C)C)O	0.0	""	COCONUT:(CNP0091115);SuperNatural:(SN00165257)	3145728	600.39108	872.73046875	10868_sirius_11640	11640
-7044	1	1	3	3	0.1561266830432853	-54.92344849482707	0.9999999999999999	152.82254237068798	C22H26O6	[M - H2O + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	369.1701	749.0279272079467	9350_sirius_9995	9995
-7045	1	1	1	1	0.1560944818385113	-814.5605651298085	0.9999999999999999	96.25829501867904	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37044	790.8873526000978	9865_sirius_10561	10561
-7046	1	1	1	1	0.1560920720234307	-555.1746335085659	0.9999999999999999	78.73630606049706	C38H47N3O6	[M + H]+	MVALCBJWHXQVCT	InChI=1S/C38H47N3O6/c1-25(42)40-31-16-14-28-23-34(45-2)37(46-3)38(47-4)36(28)29-15-17-32(33(43)24-30(29)31)39-20-10-6-9-13-35(44)41-21-18-27(19-22-41)26-11-7-5-8-12-26/h5,7-8,11-12,15,17,23-24,27,31H,6,9-10,13-14,16,18-22H2,1-4H3,(H,39,43)(H,40,42)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)N4CCC(CC4)C5=CC=CC=C5)OC)OC)OC	5.81702042	75492398	PubChem:(75492398);COCONUT:(CNP0389102)	2097154	642.35455	753.4547998046876	9413_sirius_10064	10064
-7047	1	1	1	1	0.15609025683110078	-267.6529582254102	0.9999999999999999	53.62452226221832	C17H23NO6	[M + H]+	AJDUMMXHVCMISJ	InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)	boc-glu(obzl)	CC(C)(C)OC(=O)NC(CCC(=O)OCC1=CC=CC=C1)C(=O)O	2.20000005	83589;295483;7010512;7010513;6993442;71317393	NORMAN:(NS00052741);PubChem class - safety and toxic;PubChem:(83589 295483 7010512 7010513 6993442 71317393);PubMed	67371074	338.16026	416.965283203125	3504_sirius_3619	3619
-7048	1	1	1	1	0.15607835863404404	-98.38753255522252	0.9999999999999999	79.769190835345	C19H20O5	[M + H3N + H]+	YUVQIELHBFKFHQ	InChI=1S/C19H20O5/c1-23-18-10-13(4-7-17(18)21)8-14-11-24-19(22)16(14)9-12-2-5-15(20)6-3-12/h2-7,10,14,16,20-21H,8-9,11H2,1H3	null	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC=C(C=C3)O)O	3.29999995	10853716	COCONUT:(CNP0167991);KNApSAcK:(34636);Natural Products:(UNPD118176);PubChem:(10853716);SuperNatural:(SN00238666)	3178514	346.16531	297.6116015625	2007_sirius_2060	2060
-7049	1	1	1	3	0.15597034194052695	-396.97359122185816	0.9371859296482413	48.23101970181388	C41H52N2O9	[M + H]+	VWFVFHNESZVLJB	InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3	null	CC=CCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)O)(C)N(C)C)O	4.5999999	10439830;10485005;85143663;101656808;101656809;122232157;135018617	COCONUT:(CNP0129460);KNApSAcK:(16888);Natural Products:(UNPD182139);PubChem:(10439830 10485005 85143663 101656808 101656809 122232157 135018617);SuperNatural:(SN00258867);MeSH:(10485005 101656808);PubMed	3178582	717.37547	797.4312109375	9926_sirius_10631	10631
-7050	1	1	1	1	0.15589338986851312	-869.4816038960913	0.0	66.02175970416401	C34H38N4O10	[M + H]+	LDHYLCXEKBHDBW	InChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-11,13-14,26-28,32,35-36,39,41-44H,12,15-17H2,1-3H3/p+1	null	CC1=CC(=[OH+])C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(CN4C=CC5=C4C=CN5)(C(C(CO)O)O)O)O)N6C=C7C=CNC7=C6	0.0	""	COCONUT:(CNP0095073)	2097152	663.26711	313.6666796875	2249_sirius_2308	2308
-7051	1	1	1	1	0.15583012589596165	-131.6235503142807	0.9999999999999999	48.12908153376413	C13H17NO	[M + H]+	MFDFLJKVRTWQKJ	InChI=1S/C13H17NO/c1-13(2,3)14-10-9-12(15)11-7-5-4-6-8-11/h4-10,14H,1-3H3	3-(tert-butylamino)-1-phenylprop-2-en-1-one	CC(C)(C)NC=CC(=O)C1=CC=CC=C1	2.86910176	2751243;5705349;6106654	COCONUT:(CNP0034703);PubChem:(2751243 5705349 6106654);SuperNatural:(SN00129039);ZINC bio:(ZINC04262706)	3153922	204.13872	535.7529570097256	5187_sirius_5415	5415
-7052	1	1	1	1	0.15581670670055145	-224.40751177308482	0.9999999999999999	15.15238968234043	C14H17NO2	[M + Na]+	CVYSNJHVKMVWDJ	InChI=1S/C14H17NO2/c1-2-3-4-8-11-15-14(16)17-12-13-9-6-5-7-10-13/h1,5-7,9-10H,3-4,8,11-12H2,(H,15,16)	null	C#CCCCCNC(=O)OCC1=CC=CC=C1	2.70000005	89407461	PubChem:(89407461);PubChem class - safety and toxic	67108866	254.11536	438.30668945312505	3726_sirius_3846	3846
-7053	1	1	1	1	0.1557349355924624	-139.77006363400227	0.9999999999999999	138.5437492009296	C15H21NO	[M + H]+	RZXMFZFHBTYBOE	InChI=1S/C15H21NO/c1-3-14(16-10-6-7-11-16)15(17)13-9-5-4-8-12(13)2/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3	null	CCC(C(=O)C1=CC=CC=C1C)N2CCCC2	3.5	91704996;97183948;97183949	NORMAN:(NS00017939);Training Set;PubChem:(91704996 97183948 97183949);additional	802818	232.16998	660.365703125	7602_sirius_8057	8057
-7054	1	1	1	1	0.1556841775656839	-502.04963563823384	0.9999999999999999	140.12317729234644	C36H42N2O6	[M + H]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	599.31209	726.1035937500001	9073_sirius_9693	9693
-7055	1	1	1	1	0.1556620766732717	-44.41003324632068	0.9999999999999999	32.21905364129708	C20H39NO	[M + H]+	ULDNZNZTSYZQKK	InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3	1-Hexadecanoylpyrrolidine	CCCCCCCCCCCCCCCC(=O)N1CCCC1	7.5	247220	COCONUT:(CNP0175034);HMDB:(32740);KNApSAcK:(31853);Natural Products:(UNPD102235);PubChem:(247220);SuperNatural:(SN00333294);PubChem class - bio and metabolites;PubMed	19955802	310.31082	1021.7920229921614	12949_sirius_13966	13966
-7056	1	1	1	1	0.15565666855904736	-172.79546189188437	0.9999999999999999	162.4597396844881	C12H13NO5	[M + H]+	TZWCYFXAELHYGX	InChI=1S/C12H13NO5/c1-18-12(17)8-4-2-3-5-9(8)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)	Oprea1_424176	COC(=O)C1=CC=CC=C1NC(=O)CCC(=O)O	0.948943436	693074;4249319	COCONUT:(CNP0327253);Natural Products:(UNPD9055);PubChem:(693074 4249319);SuperNatural:(SN00328954);ZINC bio:(ZINC00064859);Training Set	3203074	252.08697	75.78999999999999	491_sirius_502	502
-7057	1	1	1	1	0.1556016643231067	-474.5593152040592	0.9869346733668344	69.28152712734945	C34H36N4O7	[M + Na]+	LYIKEPUHFLJVIS	InChI=1S/C34H36N4O7/c1-2-3-4-8-19-42-33(40)31(21-26-13-17-29(18-14-26)45-24-36)37-32(39)30(20-25-11-15-28(16-12-25)44-23-35)38-34(41)43-22-27-9-6-5-7-10-27/h5-7,9-18,30-31H,2-4,8,19-22H2,1H3,(H,37,39)(H,38,41)	Poly(ctth-iminocarbonate)	CCCCCCOC(=O)C(CC1=CC=C(C=C1)OC#N)NC(=O)C(CC2=CC=C(C=C2)OC#N)NC(=O)OCC3=CC=CC=C3	7.0999999	194729;19851268	MeSH:(194729);PubChem:(194729 19851268);PubMed	70	635.2484	987.885	12595_sirius_13570	13570
-7058	1	1	1	1	0.15557011362490838	-964.5098377233084	0.9914572864321607	95.77179524258685	C42H68N2O2	[M + H]+	POPWFGNRCCUJGU	InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3	Dimetazin	CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C	9.60000038	71134;5464249;9571069;11764632;20055475;57459771;56840925;66847280;69225162;73952190;90921592	NORMAN:(NS00018444);COCONUT:(CNP0357833);MeSH:(20055475 56840925 66847280);PubChem:(71134 5464249 9571069 11764632 20055475 57459771 56840925 66847280 69225162 73952190 90921592);PubMed	2359366	633.53578	928.309375	11702_sirius_12555	12555
-7059	1	1	3	3	0.155459768868188	-27.739236953343948	0.9999999999999999	154.5687685908402	C21H24O7	[M - H2O + H]+	VJOBNGRIBLNUKN	InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3	(+)-Medioresinol	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.29999995	181681;332425;4546425;11531249;13991178;10340221;92467540;101785450;124871763;124871764;133561836;138113862	COCONUT:(CNP0271621);KNApSAcK:(659);Natural Products:(UNPD23558 UNPD162877 UNPD23153);PubChem:(181681 332425 4546425 11531249 13991178 10340221 92467540 101785450 124871763 124871764 133561836 138113862);SuperNatural:(SN00014173 SN00014172 SN00014174 SN00157524 SN00002304 SN00347856 SN00273514);CHEBI:(67644);ZINC bio:(ZINC01574613 ZINC06735852 ZINC06735858 ZINC06735867);MeSH:(181681 332425 4546425 133561836 138113862);PubMed;KEGG Mine	8593121398	371.14958	343.6625	2668_sirius_2747	2747
-7060	1	1	1	1	0.15539436337055235	-31.22695319482447	0.9999999999999999	80.8259105833545	C22H22O10	[M + H]+	HQQUZVFMUSCUJS	InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3	Pueraria glycoside 3	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	0.0	5319485;10095078;18413820;44257229;46783809;134692527	COCONUT:(CNP0100581 CNP0351858);KNApSAcK:(6367);Natural Products:(UNPD183627);PubChem:(5319485 10095078 18413820 44257229 46783809 134692527);SuperNatural:(SN00160437);MeSH:(5319485);Training Set;PubMed	3194966	447.12932	362.06437500000004	2916_sirius_3001	3001
-7061	1	1	1	1	0.15535615688353777	-259.64471525356026	0.9999999999999999	162.7118147131798	C23H37NO2	[M + H]+	VPNLGLXHRKAYHD	InChI=1S/C23H37NO2/c1-3-4-5-6-11-16-22(26-2)17-12-8-13-18-23(25)24-20-19-21-14-9-7-10-15-21/h7-10,12,14-15,22H,3-6,11,13,16-20H2,1-2H3,(H,24,25)	Hermitamide A	CCCCCCCC(CC=CCCC(=O)NCCC1=CC=CC=C1)OC	6.0	11602937;10473646;56680147;90949926;91333069	COCONUT:(CNP0368987);KNApSAcK:(44801);Natural Products:(UNPD36228);PubChem:(11602937 10473646 56680147 90949926 91333069);SuperNatural:(SN00321492);MeSH:(10473646);PubMed	3178582	360.29021	780.646875	9751_sirius_10435	10435
-7062	1	1	1	1	0.15522367393250178	-319.5438110382651	0.9999999999999999	94.99829193018739	C39H44N2O7	[M + H]+	DNVRACCNTZAQFE	InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3	Thaliracebine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC	6.9000001	5321915	COCONUT:(CNP0025085 CNP0262521);Natural Products:(UNPD75972 UNPD154243);PubChem:(5321915);SuperNatural:(SN00168908 SN00364636 SN00335285)	3178498	653.32272	806.7325	10017_sirius_10728	10728
-7063	1	1	1	1	0.1551905476470904	-286.00556836786785	0.9999999999999999	35.69517044979956	C29H30N2O5	[M + H]+	IKIMFFXSZLJZRG	InChI=1S/C29H30N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-9,12-13,15-18H,10-11,14H2,1-4H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-phenylpropanamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)CCC4=CC=CC=C4)OC)OC)OC	5.0	1750975	COCONUT:(CNP0152400);PubChem:(1750975);SuperNatural:(SN00053103);ZINC bio:(ZINC02094241)	3153922	487.22369	699.9662304687499	8444_sirius_9003	9003
-7064	1	1	1	1	0.15519046802255365	-303.4875599210478	0.9999999999999999	22.645726871346668	C22H22N2O5	[M - H2O + Na]+	CBLCNQSQQWICQM	InChI=1S/C22H22N2O5/c1-3-28-21(25)15-9-17-5-11-19(12-6-17)23-24(27)20-13-7-18(8-14-20)10-16-22(26)29-4-2/h5-16H,3-4H2,1-2H3/p+1	2-Propenoic acid, 3,3''-(azoxydi-4,1-phenylene)bis-, diethyl ester	CCOC(=O)C=CC1=CC=C(C=C1)N[N+](=O)C2=CC=C(C=C2)C=CC(=O)OCC	4.5	107407;5705749;101609557	COCONUT:(CNP0202803);PubChem:(107407 5705749 101609557);SuperNatural:(SN00133295);ZINC bio:(ZINC13407887)	3153922	399.13237	533.6435766601562	5152_sirius_5376	5376
-7065	1	3	1	8	0.15515535378951376	-400.26710033507584	0.017587939698492462	27.29639557990511	C14H10N4O6S	[M + H]+	ZJSOBJXQXMFSSR	InChI=1S/C14H10N4O6S/c19-14-13(17-16-11-3-1-2-4-12(11)18(20)21)9-7-8(25(22,23)24)5-6-10(9)15-14/h1-7,15,19H,(H,22,23,24)	null	C1=CC=C(C(=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)O)O)[N+](=O)[O-]	2.4000001	3246406	MeSH:(3246406);PubChem:(3246406);PubMed	70	363.04049	366.124482421875	2952_sirius_3037	3037
-7066	1	1	1	1	0.15512126040239943	-9.245319241790884	0.9999999999999999	87.35619422007261	C12H22O11	[M + H]+	GUBGYTABKSRVRQ	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2	Finetose	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	-4.69999981	294;6134;6255;10712;84571;641625;641626;641627;152109;192435;439178;439186;439341;439867;440995;441014;448165;448925;3086428;2723610;7566539;7566942;7566944;7567018;7098617;7098629;7098630;7098631;7098662;7156899;7156900;5288350;5288769;5319249;6409631;9548801;9548802;9549179;9819399;9884439;12302648;12302651;12302653;12302658;12302663;12302671;12302673;12302675;12302681;12302683;12302688;12302689;12302691;12302692;12302694;12302695;9927988;10991489;10291131;10291132;10327727;11865435;11865436;11865437;11865438;11886768;11886769;11908385;11908386;11908449;11908450;11908451;11908483;11908488;11908489;11908490;11970252;10450027;16758060;17750876;18600476;16211032;16211337;16212773;16217535;16219567;20788567;23657840;23657846;23657860;24207195;25235747;26470411;26470417;26470418;26470523;26470525;24802025;24802277;29921593;29982854;29982856;34173590;42552662;42552697;42552739;42580057;42580058;42580059;42580060;45039680;45039681;45109807;44560080;44246477;46224603;49837892;51003661;44472831;46916401;46916406;46936190;51683431;51921893;51921894;51921895;51921896;53857340;57370084;53384915;53384918;57464831;56845689;59002381;59015080;59048761;59059978;59202444;58666267;59646259;59646264;58805971;58831415;58863022;57972066;59483380;59859430;59878724;59904077;59907918;58213457;58481202;66509209;66598918;68009554;68009582;68013637;68015385;68017365;68023710;69052440;67795854;67810472;68229136;68361013;68366899;69301022;69301023;71024610;70671195;71771808;69491743;71076901;71094775;70837736;71210615;71210617;70884982;70919851;71309918;71310254;71317028;87166396;87642220;90753032;89507839;90876488;89518751;89518758;90165975;92132419;90305308;89669330;89707354;90360523;89742285;89770232;91151945;94011387;89951991;95162202;95162203;95162410;95162411;95162412;95162413;95162414;95162415;95162416;95162563;95162564;91746262;91489367;97012111;97012112;97012113;97041847;98618760;97050130;91845299;91846921;91847008;98148765;98148766;98148767;98148768;91849037;91849787;91850189;91851108;98170437;91853124;91855653;91857355;98207156;91861230;99940264;102014818;102025582;102025584;101446816;101946799;117616350;118052396;118052411;117717938;117717939;118098295;117846599;118360420;118459248;118460906;121290475;121290477;121290492;122534114;121329665;121391565;122679474;125037258;125037259;124504488;124504489;124524515;124526411;123271707;124635203;124636141;124636142;124708040;124745611;124745612;124762103;124762104;123803633;124904106;124202907;124298532;126624267;124402108;124409111;124427925;124427926;126968519;129600762;129600763;129600764;129600765;129628761;129629387;129630288;129633772;133124847;133126687;131632347;131632500;129826699;129847163;133269698;131700219;131704851;131705041;131705644;131705694;131706108;131708261;134690613;134694829;134733701;132263855;134834579;134879127;135019428;135019886;135070740;139024271;139025123;139026056;139026156;137427383;137553930;137553931;137553932;139355316	HMDB:(55 163 186 29933 33368 37138 41627);PubChem class - food;SuperNatural:(SN00378990 SN00240413 SN00064349 SN00270899 SN00226196 SN00006574 SN00338676 SN00006850 SN00242570 SN00064352 SN00006866 SN00006909 SN00280159 SN00403531 SN00393795 SN00064350 SN00262383 SN00064351 SN00304528 SN00282884 SN00396971 SN00315849 SN00156882);ZINC bio:(ZINC03830982 ZINC03830983 ZINC03830984 ZINC03830985 ZINC03978744 ZINC04095490 ZINC04095761 ZINC04095762 ZINC04095793 ZINC04095987 ZINC04097113 ZINC12358758 ZINC12358840 ZINC13543637 ZINC13543975 ZINC13544387 ZINC39945926);additional;MeSH:(294 6134 6255 10712 84571 152109 192435 439178 439186 448165 448925 10991489 12302673 16211032 24802025 44560080 129630288 131632347);Plantcyc:(CELLOBIOSE Alpha-lactose ALPHA-MALTOSE CPD-221 CPD-14017 CPD-15717);PubMed;NORMAN:(NS00004589);COCONUT:(CNP0226604);KNApSAcK:(1140);Natural Products:(UNPD173223 UNPD178567 UNPD138278 UNPD110446 UNPD39256 UNPD47597 UNPD110905 UNPD4247 UNPD150591 UNPD181436 UNPD208790 UNPD208794 UNPD2189 UNPD111798 UNPD123949 UNPD137104 UNPD102274 UNPD208793 UNPD123042 UNPD36577 UNPD89641 UNPD129577 UNPD91883);PubChem:(294 6134 6255 10712 84571 641625 641626 641627 152109 192435 439178 439186 439341 439867 440995 441014 448165 448925 3086428 2723610 7566539 7566942 7566944 7567018 7098617 7098629 7098630 7098631 7098662 7156899 7156900 5288350 5288769 5319249 6409631 9548801 9548802 9549179 9819399 9884439 12302648 12302651 12302653 12302658 12302663 12302671 12302673 12302675 12302681 12302683 12302688 12302689 12302691 12302692 12302694 12302695 9927988 10991489 10291131 10291132 10327727 11865435 11865436 11865437 11865438 11886768 11886769 11908385 11908386 11908449 11908450 11908451 11908483 11908488 11908489 11908490 11970252 10450027 16758060 17750876 18600476 16211032 16211337 16212773 16217535 16219567 20788567 23657840 23657846 23657860 24207195 25235747 26470411 26470417 26470418 26470523 26470525 24802025 24802277 29921593 29982854 29982856 34173590 42552662 42552697 42552739 42580057 42580058 42580059 42580060 45039680 45039681 45109807 44560080 44246477 46224603 49837892 51003661 44472831 46916401 46916406 46936190 51683431 51921893 51921894 51921895 51921896 53857340 57370084 53384915 53384918 57464831 56845689 59002381 59015080 59048761 59059978 59202444 58666267 59646259 59646264 58805971 58831415 58863022 57972066 59483380 59859430 59878724 59904077 59907918 58213457 58481202 66509209 66598918 68009554 68009582 68013637 68015385 68017365 68023710 69052440 67795854 67810472 68229136 68361013 68366899 69301022 69301023 71024610 70671195 71771808 69491743 71076901 71094775 70837736 71210615 71210617 70884982 70919851 71309918 71310254 71317028 87166396 87642220 90753032 89507839 90876488 89518751 89518758 90165975 92132419 90305308 89669330 89707354 90360523 89742285 89770232 91151945 94011387 89951991 95162202 95162203 95162410 95162411 95162412 95162413 95162414 95162415 95162416 95162563 95162564 91746262 91489367 97012111 97012112 97012113 97041847 98618760 97050130 91845299 91846921 91847008 98148765 98148766 98148767 98148768 91849037 91849787 91850189 91851108 98170437 91853124 91855653 91857355 98207156 91861230 99940264 102014818 102025582 102025584 101446816 101946799 117616350 118052396 118052411 117717938 117717939 118098295 117846599 118360420 118459248 118460906 121290475 121290477 121290492 122534114 121329665 121391565 122679474 125037258 125037259 124504488 124504489 124524515 124526411 123271707 124635203 124636141 124636142 124708040 124745611 124745612 124762103 124762104 123803633 124904106 124202907 124298532 126624267 124402108 124409111 124427925 124427926 126968519 129600762 129600763 129600764 129600765 129628761 129629387 129630288 129633772 133124847 133126687 131632347 131632500 129826699 129847163 133269698 131700219 131704851 131705041 131705644 131705694 131706108 131708261 134690613 134694829 134733701 132263855 134834579 134879127 135019428 135019886 135070740 139024271 139025123 139026056 139026156 137427383 137553930 137553931 137553932 139355316);CHEBI:(47931 47936 47933 28085 17306 28676 36224 546808 140774 36226 87201 18167 47935 41034 18147 59314 36218 17716 17057 4174 64351 59563 36219 60876 36227 36217 47934 47937 25164);PubChem class - bio and metabolites;KEGG:(C01970 C20236 C06422 C00208 C01971 C00897 C20861 C00185 C00243 C06421 C02964);PubChem class - safety and toxic;YMDB:(869 584);Training Set;PubChem class - drug;Biocyc:(CPD-18880 ALPHA-MALTOSE CPD-221 CPD-15976 CPD-15971 CELLOBIOSE CPD-16553 Alpha-lactose CPD-14017 CPD-15717 CPD-16557 CPD-16554 CPD-18879)	255846782	343.12389	62.0912913169843	183_sirius_191	191
-7067	1	1	1	1	0.15506248288554533	-313.4814246620897	0.9999999999999999	42.728804390999436	C17H19NO6	[M + H]+	DNUSTSREINMNEP	InChI=1S/C17H19NO6/c1-3-4-12(17(22)23)18-14(20)7-10-8-15(21)24-16-9(2)13(19)6-5-11(10)16/h5-6,8,12,19H,3-4,7H2,1-2H3,(H,18,20)(H,22,23)	2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]pentanoic acid	CCCC(C(=O)O)NC(=O)CC1=CC(=O)OC2=C1C=CC(=C2C)O	1.60000002	5910529;7087930;7087932;5417207;5417208	COCONUT:(CNP0175068 CNP0379275);PubChem:(5910529 7087930 7087932 5417207 5417208);SuperNatural:(SN00071163 SN00071164);ZINC bio:(ZINC04063848 ZINC04063850)	3153922	334.12893	385.62953125	3165_sirius_3257	3257
-7068	1	1	3	3	0.1550624501303558	-145.7317464678113	0.9999999999999999	75.28428285545029	C22H26O8	[M - H4O2 + H]+	FJXSGDWNOHLRRX	InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-16(29-4)17(12)22(27)30-20-15(23)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)	null	CCCC1=CC(=CC(=C1C(=O)OC2=C(C=C(C(=C2O)C(=O)O)CCC)O)OC)OC	4.72835922	""	COCONUT:(CNP0211929);Natural Products:(UNPD169484);SuperNatural:(SN00354356)	3178496	383.14948	764.2332232093811	9536_sirius_10199	10199
-7069	1	1	1	1	0.15500274459504954	-315.015583778447	0.9999999999999999	42.11836714274274	C26H35NO4	[M + H]+	ODWKEQAUZHUXKA	InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3	1-(3,4-dimethoxyphenyl)-N-[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]methanimine	CC1(CC(CCO1)C(CCN=CC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.69999981	4680820;7076910;7076911;7076912;7076913	COCONUT:(CNP0225335 CNP0259344);PubChem:(4680820 7076910 7076911 7076912 7076913);SuperNatural:(SN00067813 SN00067818 SN00067817 SN00067815);ZINC bio:(ZINC04026937 ZINC04026938 ZINC04026939 ZINC04026940)	3153922	426.26442	834.29125	10350_sirius_11088	11088
-7070	1	1	2	4	0.15498129142248895	-243.80545418615043	0.9552763819095478	31.038734340842836	C23H22N2O6	[M + H]+	QHZJHGOMXHBMGF	InChI=1S/C23H22N2O6/c26-23-8-16(17-9-21-22(30-14-29-21)10-19(17)31-23)12-25-5-3-24(4-6-25)11-15-1-2-18-20(7-15)28-13-27-18/h1-2,7-10H,3-6,11-14H2	8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=CC(=O)OC5=CC6=C(C=C45)OCO6	2.20000005	1775464	COCONUT:(CNP0384029 CNP0390430);PubChem:(1775464);SuperNatural:(SN00093850);ZINC bio:(ZINC19370049)	3153922	423.15607	512.7659375000001	4713_sirius_4906	4906
-7071	1	1	1	1	0.15494419919728428	-244.9951183353588	0.9999999999999999	37.17289291178347	C18H23NO5	[M + Na]+	CWPGTQFOKMYLBR	InChI=1S/C18H23NO5/c1-23-17-9-12(3-5-14(17)20)7-8-19-11-16(22)13-4-6-15(21)18(10-13)24-2/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3	null	COC1=C(C=CC(=C1)CCNCC(C2=CC(=C(C=C2)O)OC)O)O	1.79999995	24834641	COCONUT:(CNP0175572);Natural Products:(UNPD188480);PubChem:(24834641)	2129922	356.14717	484.22875	4323_sirius_4483	4483
-7072	1	2	1	2	0.154903849123378	-622.8649856900767	0.041206030150753775	61.50654943550183	C26H26N2O9	[M + K]+	PWBVJDZNUOVIOE	InChI=1S/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3	Camptothecin-20-O-.beta.-glucoside	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC6C(C(C(C(O6)CO)O)O)O	-0.600000024	2539;638706;10815559;10436357;22298001;45027755	COCONUT:(CNP0225947);Natural Products:(UNPD145418);PubChem:(2539 638706 10815559 10436357 22298001 45027755);SuperNatural:(SN00310277)	3178498	549.12751	588.0101562499999	6199_sirius_6535	6535
-7073	1	1	1	1	0.15487485642620655	-445.40781771262556	0.9999999999999999	59.026347881574	C21H31NO3	[M + H]+	NBBCJJMEMKWYAC	InChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(furan-2-yl)-6-methylheptan-1-amine	CC(C)CCC(CCNCC1=CC(=C(C=C1)OC)OC)C2=CC=CO2	4.69999981	4837755;7094100;7094101;7094102;7094103	COCONUT:(CNP0060581 CNP0236849);PubChem:(4837755 7094100 7094101 7094102 7094103);SuperNatural:(SN00072846 SN00072847);ZINC bio:(ZINC04084395 ZINC04084398)	3153922	346.2379	760.6605102968217	9504_sirius_10165	10165
-7074	1	2	1	1	0.154850933597512	-142.57789954660234	0.9999999999999999	59.33925775280617	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.09753	998.8649999956042	12728_sirius_13725	13725
-7075	1	1	1	1	0.15474366019345576	-311.2376378596158	0.9999999999999999	57.32782563803839	C20H32N2O3	[M + H]+	ULVZMPMKJMHCGH	InChI=1S/C20H32N2O3/c1-7-10-16-11-12-17(18(15-16)24-6)25-20(4,5)19(23)21-13-14-22(8-2)9-3/h7,11-12,15H,1,8-10,13-14H2,2-6H3,(H,21,23)	2-(4-Allyl-2-methoxyphenoxy)-N-(2-(diethylamino)ethyl)-2-methyl-propionamide	CCN(CC)CCNC(=O)C(C)(C)OC1=C(C=C(C=C1)CC=C)OC	3.5999999	3024384	PubChem:(3024384);PubChem class - safety and toxic	67108866	349.24892	648.6289190673829	7456_sirius_7906	7906
-7076	1	1	1	1	0.15462119334285096	-212.16696028842986	0.9999999999999999	43.43299203425781	C15H17NO4	[M + Na]+	OPJGBIZKNKLMSX	InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3	Diacetoacetato-o-toluidide	CC1=CC=CC=C1N(C(=O)CC(=O)C)C(=O)CC(=O)C	1.10000002	99552	PubChem:(99552);NORMAN:(NS00036750)	262146	298.1057	522.5531249999999	4912_sirius_5118	5118
-7077	1	1	1	1	0.15461224371256815	-308.67282501360194	0.9999999999999999	48.25553728193913	C28H47NO2	[M + H]+	JKMPFHRFWCNRHE	InChI=1S/C28H47NO2/c1-17-6-7-25(29(5)16-17)18(2)19-12-23-21-14-26(31)24-13-20(30)8-11-28(24,4)22(21)9-10-27(23,3)15-19/h17-25,30H,6-16H2,1-5H3/p+1	null	CC1CCC([NH+](C1)C)C(C)C2CC3C4CC(=O)C5CC(CCC5(C4CCC3(C2)C)C)O	0.0	""	COCONUT:(CNP0254188 CNP0409685);SuperNatural:(SN00163091)	3145728	430.36827	1002.3625	12773_sirius_13773	13773
-7078	1	1	1	1	0.15455392375128818	-353.09009237078567	0.9999999999999999	61.20381929047327	C28H43NO3	[M + H]+	COGZGMNTPXRPRY	InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)	15-hydroxy-9-oxo-N-(2-phenylethyl)prost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=CC=C2)O	5.9000001	3386313;16397180;71964305;135639142	COCONUT:(CNP0368114);PubChem:(3386313 16397180 71964305 135639142);SuperNatural:(SN00086577);ZINC bio:(ZINC12660087)	3153922	442.33204	1008.2855859375	12835_sirius_13843	13843
-7079	1	1	1	1	0.15447384624946411	-848.9956433082288	0.993467336683417	34.47221509853813	C30H36N2O11	[M + H]+	LDYSRGYRGVPFMK	InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=C5C=CN=C5C=C4)(C(C(CO)O)O)O)O)CCO	0.695797265	""	COCONUT:(CNP0280447);SuperNatural:(SN00173873)	3145728	601.24035	444.3545703125	3840_sirius_3965	3965
-7080	1	1	1	1	0.15447151775317294	-103.56155189147191	0.9999999999999999	172.05717196545118	C21H24O4	[M + H]+	IRJPSJDQIIMZOY	InChI=1S/C21H24O4/c1-6-8-14-10-16(20(22)18(12-14)23-3)17-11-15(9-7-2)13-19(24-4)21(17)25-5/h6-7,10-13,22H,1-2,8-9H2,3-5H3	null	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2OC)OC)CC=C)O	5.17059708	""	COCONUT:(CNP0274481);Natural Products:(UNPD134045);SuperNatural:(SN00314164);KEGG Mine	8593113088	341.17498	635.1899999999999	7175_sirius_7597	7597
-7081	1	1	3	3	0.15443844800125708	-122.19298850257843	0.9999999999999999	65.98203674860443	C21H20O5	[M + H]+	GUPORUARTWMSLN	InChI=1S/C21H20O5/c1-13(2)3-6-15-18(23)9-7-16(21(15)24)17(22)8-4-14-5-10-19-20(11-14)26-12-25-19/h3-5,7-11,23-24H,6,12H2,1-2H3	null	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC3=C(C=C2)OCO3)O)C	4.51992941	""	COCONUT:(CNP0304076)	2097152	353.13906	770.3718749999999	9604_sirius_10273	10273
-7082	1	1	1	1	0.15443183212009765	-182.71878760709248	0.9994974874371858	22.270879936980517	C22H27NO3	[M + Na]+	ZNCPOBHLRPYOHA	InChI=1S/C22H27NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h3-4,6,8-15,18H,5,7,16-17H2,1-2H3,(H,23,24)	(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamide	CC(C)CNC(=O)C=CC=CC=CCCC=CC1=CC2=C(C=C1)OCO2	5.0232296	6453083	PubChem:(6453083);KNApSAcK:(34631)	18	376.18879	744.9002111065388	9297_sirius_9936	9936
-7083	1	1	1	1	0.15442249043055073	-786.5972849020407	0.9999999999999999	24.552510246317077	C39H42N2O6	[M + Na]+	HHUZKZAZPAXXDF	InChI=1S/C39H42N2O6/c1-4-24(2)35(43)47-37(3)21-25-10-6-7-11-29(25)34(26-12-13-33(40)41-23-26)39(37)22-28-18-27-19-30(36(44)45-31(27)20-32(28)46-39)38(16-17-42)14-8-5-9-15-38/h4,6-7,10-13,18-20,23,34,42H,5,8-9,14-17,21-22H2,1-3H3,(H2,40,41)/p+1	null	CC=C(C)C(=O)OC1(CC2=CC=CC=C2C(C13CC4=C(O3)C=C5C(=C4)C=C(C(=O)O5)C6(CCCCC6)CCO)C7=C[NH+]=C(C=C7)N)C	0.0	""	COCONUT:(CNP0352928 CNP0388135);SuperNatural:(SN00174297)	3145728	657.29426	663.244609375	7644_sirius_8103	8103
-7084	1	1	1	1	0.15441804711049156	-803.5163779192355	0.9999999999999999	45.11907202359557	C47H66N2O6	[M + H]+	POIHZRRKGWTCRY	InChI=1S/C47H66N2O6/c1-33(14-10-18-34-16-6-4-7-17-34)15-12-27-45-38(50)22-28-43(3)36-19-11-20-37(36)48-49-46(40(43)45)32-42(2,47(45,53)29-21-35-30-39(51)54-31-35)23-13-26-44(41(52)55-46)24-8-5-9-25-44/h4,6-7,16-17,30,33,36-38,40,48-50,53H,5,8-12,14-15,18-22,24-29,31-32H2,1-3H3	null	CC(CCCC1=CC=CC=C1)CCCC23C(CCC4(C2C5(CC(C3(CCC6=CC(=O)OC6)O)(C#CCC7(CCCCC7)C(=O)O5)C)NNC8C4CCC8)C)O	10.1934881	""	COCONUT:(CNP0309962)	2097152	755.49957	851.256796875	10568_sirius_11320	11320
-7085	1	1	2	2	0.15437714317436207	-30.040711227428837	0.9999999999999999	53.8762285116497	C15H20O10	[M - H2O + H]+	CIYLTHWUJCCASO	InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate	COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O	-0.800000012	14132345;14132346	COCONUT:(CNP0133466);KNApSAcK:(37875);Natural Products:(UNPD2817);PubChem:(14132345 14132346);SuperNatural:(SN00020476);ZINC bio:(ZINC13540671);MeSH:(14132346);PubMed	3186774	343.10312	284.77250000000004	1805_sirius_1852	1852
-7086	1	1	2	2	0.1543767535208274	-100.16846306207862	0.9999999999999999	138.940781081142	C22H26O7	[M - H2O + H]+	BKBJBGBNWACESC	InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3	null	CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	14464325;76324797	COCONUT:(CNP0140919);Natural Products:(UNPD56553 UNPD219589);PubChem:(14464325 76324797);SuperNatural:(SN00283361);PubMed	3178562	385.16535	616.7249999999999	6743_sirius_7125	7125
-7087	1	1	1	1	0.15437363209151472	-199.86130685773855	0.9999999999999999	86.74094511843549	C39H54O7	[M + H3N + H]+	CGUVDUJUXIATLL	InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)25(26(39)22-34)9-11-30-35(3)15-14-31(42)36(4,29(35)13-16-38(30,37)6)23-46-32(43)12-8-24-7-10-27(40)28(41)21-24/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)	null	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)C)C)C2C1)C)C(=O)O)C	8.19999981	9986535;101676210	COCONUT:(CNP0390487);Natural Products:(UNPD67697);PubChem:(9986535 101676210);SuperNatural:(SN00339364)	3178498	652.42156	1003.98845703125	12791_sirius_13795	13795
-7088	1	1	1	1	0.15436015188652444	-186.15835279015997	0.9999999999999999	30.0485327027899	C14H17NO4	[M + Na]+	BLQYEDXWEDWCNJ	InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3	N-Z-L-proline methyl ester	COC(=O)C1CCCN1C(=O)OCC2=CC=CC=C2	2.2332561	688167;688168;3387867	PubChem:(688167 688168 3387867);PubChem class - safety and toxic	67108866	286.10553	343.03	2662_sirius_2741	2741
-7089	1	1	1	1	0.15432008883906184	-68.44149257251631	0.9999999999999999	134.27260165546303	C12H16O4	[M + H]+	SECZTMWPGCQOKC	InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3	2,3,4,6-Tetramethoxystyrene	COC1=CC(=C(C(=C1C=C)OC)OC)OC	2.5999999	614276	COCONUT:(CNP0257823);Natural Products:(UNPD136691);PubChem:(614276);SuperNatural:(SN00350149);KEGG Mine	8593113090	225.11258	640.196171875	7279_sirius_7717	7717
-7090	1	1	1	1	0.15424559236722052	-412.1078684055794	0.9999999999999999	43.327432903144384	C36H46N2O6	[M + H]+	RAJJNRIHELIUGJ	InChI=1S/C36H46N2O6/c1-37-12-10-21-4-3-5-25(14-21)27-16-23(7-9-30(27)39)24-6-8-26-31(40)19-34(44-33(26)17-24)28-18-32(41)35(42)36(43-2)29(28)15-22-11-13-38-20-22/h3,5,7,9,11,13,16,18,20-21,24-26,31,33-34,37-42H,4,6,8,10,12,14-15,17,19H2,1-2H3	null	CNCCC1CC=CC(C1)C2=C(C=CC(=C2)C3CCC4C(CC(OC4C3)C5=CC(=C(C(=C5CC6=CNC=C6)OC)O)O)O)O	6.02466679	""	COCONUT:(CNP0224608)	2097152	603.34389	649.03	7461_sirius_7911	7911
-7091	1	1	1	1	0.1541521348822082	-418.0973627934398	0.9999999999999999	45.17805983117936	C35H43N3O7	[M + H]+	LWJNVHHKOKUUTL	InChI=1S/C35H43N3O7/c1-22(39)38-28-16-12-24-19-31(43-3)34(44-4)35(45-5)33(24)26-15-17-29(30(40)20-27(26)28)36-18-8-6-7-9-32(41)37-21-23-10-13-25(42-2)14-11-23/h10-11,13-15,17,19-20,28H,6-9,12,16,18,21H2,1-5H3,(H,36,40)(H,37,41)(H,38,39)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)NCC4=CC=C(C=C4)OC)OC)OC)OC	4.68985415	110207760;133538700	PubChem:(110207760 133538700);COCONUT:(CNP0149898)	2097154	618.31795	641.24625	7305_sirius_7746	7746
-7092	1	1	1	1	0.1540981028405523	-248.58577985428985	0.0	50.626471691312325	C28H34O6	[M + Na]+	SHCOEVSRYVVWJH	InChI=1S/C28H34O6/c1-16(29)34-18-14-26(5)19(25(4)10-8-21(30)24(2,3)23(18)25)7-11-27(6)20(26)13-22(31)28(27,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3	null	CC(=O)OC1CC2(C(CCC3(C2=CC(=O)C3(C4=COC=C4)O)C)C5(C1C(C(=O)C=C5)(C)C)C)C	3.9000001	132487497	COCONUT:(CNP0176385);Natural Products:(UNPD143084);PubChem:(132487497);SuperNatural:(SN00335134)	3178498	489.22516	926.85052734375	11657_sirius_12508	12508
-7093	1	1	1	1	0.15409155419754159	-118.49782733533479	0.9909547738693467	46.395023588422	C18H17NO3	[M + H]+	GEFVYAVAFUTMCF	InChI=1S/C18H17NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-8,10-11,20H,9H2,1-2H3	4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]phenol	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC=C(C=C3)O)OC	3.5999999	21814573	COCONUT:(CNP0251440);KNApSAcK:(27331);Natural Products:(UNPD60233);PubChem:(21814573);SuperNatural:(SN00396912)	3178514	296.1288	251.0675	1333_sirius_1367	1367
-7094	1	1	1	1	0.15406262996761186	-704.6658726028146	0.9999999999999999	80.18634289994654	C49H68N2O6	[M + H]+	POBGPCVUKBTWEA	InChI=1S/C49H68N2O6/c1-34-13-14-39(28-37-10-8-11-38(27-37)29-45(4,51-31-34)23-26-57-6)35(2)9-7-12-41(33-54)42-16-18-48-44-43(36(3)32-53)40(30-47(48,55)21-24-50-5)15-17-46(44,22-25-52)19-20-49(42,48)56/h7-13,15,17,19-20,27,32,39-40,42,44,50-52,54-56H,2,14,16,18,21-26,28-31,33H2,1,3-6H3	null	CC1=CCC(CC2=CC(=CC=C2)CC(NC1)(C)CCOC)C(=C)C=CC=C(CO)C3CCC45C3(C=CC6(C4C(=C(C)C=O)C(CC5(CCNC)O)C=C6)CCO)O	6.43147373	""	COCONUT:(CNP0056083 CNP0250101);SuperNatural:(SN00169756)	3145728	781.51531	861.5126220703125	10715_sirius_11481	11481
-7095	1	1	1	1	0.1540177172830718	-374.62800215866696	0.9999999999999999	122.81555255166752	C23H31NO4	[M + H]+	ORMQTRAOHTXQBY	InChI=1S/C23H31NO4/c1-4-5-6-7-8-12-15-22(25)27-18(2)19(3)28-23(26)21(17-24)16-20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,4-8,12,15H2,1-3H3	3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl nonanoate	CCCCCCCCC(=O)OC(C)C(C)OC(=O)C(=CC1=CC=CC=C1)C#N	6.4000001	3068943;6448215	PubChem:(3068943 6448215);PubChem class - safety and toxic	67108866	386.2334	749.69375	9377_sirius_10028	10028
-7096	1	1	1	1	0.15397887613691966	-405.54024826601545	0.9989949748743717	47.941346137693436	C32H40N2O8	[M + H]+	VYSFEEFWAPWAII	InChI=1S/C32H40N2O8/c1-19(2)28-32(39)41-25(23-15-11-8-12-16-23)18-26(35)40-24(22-13-9-7-10-14-22)17-27(36)42-29(20(3)4)31(38)34(6)21(5)30(37)33-28/h7-16,19-21,24-25,28-29H,17-18H2,1-6H3,(H,33,37)	null	CC1C(=O)NC(C(=O)OC(CC(=O)OC(CC(=O)OC(C(=O)N1C)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3)C(C)C	4.60494184	""	COCONUT:(CNP0165735);Natural Products:(UNPD109084);SuperNatural:(SN00366995)	3178496	581.28635	454.71625	3958_sirius_4091	4091
-7097	1	1	1	1	0.15390541161007296	-83.65389527318048	0.9999999999999999	177.9511515373154	C17H30O10	[M + H3N + H]+	MOOXSHZEQJWTJN	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(11(20)9(19)8-25-17)27-16-14(23)13(22)12(21)10(7-18)26-16/h4-5,9-23H,2-3,6-8H2,1H3	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(E)-hex-2-enoxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CCCC=CCOC1C(C(C(CO1)O)O)OC2C(C(C(C(O2)CO)O)O)O	-1.70000005	11968591;21550385	COCONUT:(CNP0123513);Natural Products:(UNPD150907);PubChem:(11968591 21550385);SuperNatural:(SN00166549)	3178498	412.21839	272.25750000000005	1626_sirius_1668	1668
-7098	1	1	2	2	0.15389272880932128	-42.824359266127225	0.9999999999999999	143.90490836564697	C20H22O6	[M - H2O + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	341.1386	645.7703906249999	7401_sirius_7849	7849
-7099	1	1	1	1	0.15386708072463612	-270.8663299426482	0.9999999999999999	83.12370507028702	C19H27NO4	[M + H]+	UOEVXTBUCMGLNI	InChI=1S/C19H27NO4/c1-14(21)20(2)12-11-19(9-7-16(22)8-10-19)15-5-6-17(23-3)18(13-15)24-4/h5-6,13H,7-12H2,1-4H3	null	CC(=O)N(C)CCC1(CCC(=O)CC1)C2=CC(=C(C=C2)OC)OC	2.68046665	""	COCONUT:(CNP0276641);Natural Products:(UNPD112234)	2129920	334.20176	595.7287353515625	6318_sirius_6662	6662
-7100	1	1	1	1	0.15386188919854785	-547.4642237118923	0.9999999999999999	48.60308279849954	C35H40N2O7	[M + H]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	601.29187	700.5091528320313	8459_sirius_9018	9018
-7101	1	1	1	1	0.1538344017611793	-67.65274277576263	0.9999999999999999	97.81547859835149	C19H34O3	[M + H]+	JTSVQVYMBXVLFI	InChI=1S/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3	S1P receptor Edg-3	CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC	5.9000001	5659;5354040;5462697;12255579;12255580;12255581;45934074;53974192;87776622;92223048;92223049;92223050;92855154;102066783	COCONUT:(CNP0136453);Natural Products:(UNPD64241 UNPD195877 UNPD215748);PubChem:(5659 5354040 5462697 12255579 12255580 12255581 45934074 53974192 87776622 92223048 92223049 92223050 92855154 102066783);SuperNatural:(SN00030446 SN00034782);ZINC bio:(ZINC31356822 ZINC39192091);PubMed;KEGG Mine	8593121346	311.2585	772.545	9639_sirius_10308	10308
-7102	1	1	2	2	0.15383360666428678	-15.3431120875048	0.9999999999999999	77.95082451948886	C21H24O6	[M - H2O + H]+	NWFYESYCEQICQP	InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3	(3S,4S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)O)OC)OC	3.5999999	11164637;21574252	COCONUT:(CNP0169220);Natural Products:(UNPD101747);PubChem:(11164637 21574252);SuperNatural:(SN00253884);PubChem class - bio and metabolites;MeSH:(11164637);Plantcyc:(CPD-17601);PubMed;Biocyc:(CPD-17601);KEGG Mine	8610023494	355.15423	445.3985546875	3848_sirius_3973	3973
-7103	1	2	1	1	0.1538188909586737	-458.68305616149047	0.9999999999999999	45.14622858427249	C25H37NO7	[M + H]+	CINWLUMXFDGBLU	InChI=1S/C25H37NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6,12,16,18-21,28-29H,7-11,13H2,1-5H3,(H,26,31)	6,12-Tetrahydrolankacidin C	CC1C2CC(CCC(=CCC(CCC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)C)O)C)O	1.79999995	6445207	PubChem:(6445207);PubChem class - safety and toxic	67108866	464.26493	519.8405174284565	4855_sirius_5059	5059
-7104	1	1	1	1	0.1537995969748415	-554.0690028371835	0.9999999999999999	79.61405213828468	C35H40N2O7	[M + H]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	601.29157	686.5233203125	8214_sirius_8749	8749
-7105	1	4	1	10	0.15377832608927314	-324.9137496803031	0.10050251256281408	68.04681218165499	C42H48O12	[M + H3N + H]+	GYHMHLLTYRDKBW	InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3	[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate	CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C=CC4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5	4.0	5321679;10462754	COCONUT:(CNP0225881);KNApSAcK:(41156);Natural Products:(UNPD228464 UNPD121819 UNPD157898);PubChem:(5321679 10462754);SuperNatural:(SN00317584 SN00339873 SN00168677)	3178514	762.34914	574.3459375	5889_sirius_6188	6188
-7106	1	1	1	1	0.15375752504482526	-252.42755268533762	0.9979899497487437	69.12328570186489	C33H40O11	[M + H]+	HOFNFIRZXJMXPW	InChI=1S/C33H40O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,22-27,40H,1,15-16H2,2-8H3	orthosiphol J	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3=O)(C)C=C)O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)(C)C	3.4000001	10438744;85143175;102007314	COCONUT:(CNP0265944);KNApSAcK:(33277);Natural Products:(UNPD140280);PubChem:(10438744 85143175 102007314);SuperNatural:(SN00351324);PubMed	3178578	613.26581	988.2528312301636	12600_sirius_13576	13576
-7107	1	1	1	1	0.15371886493550954	-337.3462549426488	0.9949748743718592	42.646950963619624	C22H33NO5	[M - H2O + H]+	HZCZALMQVYCUGC	InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)	Rel-Berkedrimane A	CC(C)C(C(=O)OC1CCC(C2C1(C3COC(=O)C3=CC2)C)(C)C)NC(=O)C	3.79999995	57333875;75368727;100891947;124866750;124866751;124866752	COCONUT:(CNP0205640);MeSH:(57333875);Training Set;PubChem:(57333875 75368727 100891947 124866750 124866751 124866752);PubMed	2113606	374.23309	535.4749999999999	5180_sirius_5405	5405
-7108	1	1	1	1	0.1536192963488862	-496.1029096622809	0.9999999999999999	159.20788607639795	C36H42N2O6	[M + H]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	599.31196	738.2671777343751	9168_sirius_9795	9795
-7109	1	1	1	1	0.15360389582014305	-159.4129436000265	0.9999999999999999	82.26936329854232	C14H19NO3	[M + H]+	UASYVGIIXUPYNP	InChI=1S/C14H19NO3/c1-10(2)3-8-14(18)15-9-13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3,(H,15,18)	null	CC(C)CCC(=O)NCC(=O)C1=CC=C(C=C1)O	2.20000005	53360343	COCONUT:(CNP0163309);PubChem:(53360343);CHEBI:(69739);additional;Training Set;PubMed	2637922	250.14405	399.475390625	3327_sirius_3433	3433
-7110	1	1	3	3	0.15353233880758801	-113.7941896655917	0.9999999999999999	108.46920984220736	C14H16O4	[M - H2O + H]+	MXDVNECCWOURRH	InChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3	Ethyl 2-acetyl-3-(4-methoxyphenyl)acrylate	CCOC(=O)C(=CC1=CC=C(C=C1)OC)C(=O)C	2.33341217	367488;6019202;5388605	PubChem:(367488 6019202 5388605);PubChem class - safety and toxic	67108866	231.10193	762.766025390625	9535_sirius_10198	10198
-7111	1	1	1	1	0.1534924012149967	-534.2336113487091	0.9999999999999999	100.32827160845528	C35H40N2O7	[M + H]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	601.2914	723.9388476562501	8982_sirius_9593	9593
-7112	1	1	1	1	0.15348476891909296	-408.80104756869525	0.9999999999999999	101.63268945725095	C35H48O8	[M + H3N + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	614.3693	914.75625	11435_sirius_12259	12259
-7113	1	2	1	11	0.15345417951061244	-502.5221099377527	0.1542713567839196	64.38587200794024	C37H52N4O8	[M + H]+	WRNWYPUOVMYKSB	InChI=1S/C37H52N4O8/c1-23(42)39-28-14-12-24-21-31(46-5)34(47-6)35(48-7)33(24)26-13-15-29(30(43)22-27(26)28)38-18-10-8-9-11-32(44)41-19-16-25(17-20-41)40-36(45)49-37(2,3)4/h13,15,21-22,25,28H,8-12,14,16-20H2,1-7H3,(H,38,43)(H,39,42)(H,40,45)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)N4CCC(CC4)NC(=O)OC(C)(C)C)OC)OC)OC	4.73910666	75492277;110210433;124864127	PubChem:(75492277 110210433 124864127);COCONUT:(CNP0362280)	2097154	681.387	731.97	9110_sirius_9733	9733
-7114	1	1	1	1	0.15344737122587024	-268.66601724239285	0.9999999999999999	50.65523770779499	C30H42N2O2	[M + H]+	QJDNHGXNNRLIGA	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)	Arachinonoyl 5HT	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	7.88767624	10917796;10027372;14420957;53394325	PubChem:(10917796 10027372 14420957 53394325);CHEBI:(132255);additional;MeSH:(10027372);Training Set;PubMed	540774	463.33249	794.38990234375	9901_sirius_10600	10600
-7115	1	1	1	1	0.15339630560564582	-92.4315295870352	0.9999999999999999	168.18893592302953	C15H22O5	[M + H]+	POOWACKONHGRLI	InChI=1S/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3	null	CC1(CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3)O	0.300000012	90477642	COCONUT:(CNP0264791);KNApSAcK:(20873);Natural Products:(UNPD146643);PubChem:(90477642);SuperNatural:(SN00247644)	3178514	283.15487	248.86328125	1309_sirius_1343	1343
-7116	1	1	1	1	0.15338811117022058	-223.82372235135483	0.9999999999999999	153.45155091968888	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26391	901.9281474924088	11270_sirius_12077	12077
-7117	1	1	1	1	0.1533003758239374	-167.42501736483499	0.9999999999999999	111.54711508735609	C12H20N2O7	[M + H]+	BSGWCSGMXAVYRT	InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)	(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid	CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O	0.200000003	11722553;24868318;88542905	MeSH:(11722553);Training Set;PubChem:(11722553 24868318 88542905);PubMed;PubChem class - bio and metabolites	16793670	305.13493	60.3709375	141_sirius_149	149
-7118	1	1	1	3	0.15327805791623977	-161.28390577301312	0.8874371859296484	21.025932375599176	C19H19NO4	[M + H]+	JCAGCHGPDTYNCD	InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3	(-)-phanostenine	CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)O)OC)OCO3	2.9000001	12305138	COCONUT:(CNP0256443);KNApSAcK:(25623);Natural Products:(UNPD11379);PubChem:(12305138);SuperNatural:(SN00258903);PubMed;KEGG Mine	8593113170	326.13986	220.21572235139206	1029_sirius_1058	1058
-7119	1	1	3	3	0.1532697936533277	-43.86952602171112	0.9999999999999999	163.28249293862896	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17477	456.311875	3983_sirius_4118	4118
-7120	1	1	1	2	0.15325090658455026	-152.49579720654796	0.7788944723618091	183.62871195901636	C7H11NO6S	[M + K]+	XPKKFTKCRVIDAG	InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)	S-(1,2-Dicarboxyethyl)cysteine	C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O	-3.5999999	169591;10037149;10105568;10263540;10466673;25060473;108254773;137333893	COCONUT:(CNP0307430);HMDB:(29418);Natural Products:(UNPD46869 UNPD35201);PubChem:(169591 10037149 10105568 10263540 10466673 25060473 108254773 137333893);SuperNatural:(SN00309820 SN00307637);CHEBI:(144907 143133);additional;PubChem class - bio and metabolites;MeSH:(169591 25060473);Training Set;PubMed	20496494	275.99322	62.875718374768184	232_sirius_240	240
-7121	1	1	3	3	0.1531382287358208	-374.4926314593205	0.9999999999999999	72.16168931383108	C30H39NO4	[M + H]+	GQGRDYWMOPRROR	InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)	Vapiprostum	C1CCN(CC1)C2C(CC(C2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O	2.79999995	55668;5034185;6253661;6436588;6604924;6918030;9827831;13055643;19755502;24148546;52933038;53851658;67719272;73265304;126969284;129642210;139034097	PubChem:(55668 5034185 6253661 6436588 6604924 6918030 9827831 13055643 19755502 24148546 52933038 53851658 67719272 73265304 126969284 129642210 139034097);CHEBI:(92041);ZINC bio:(ZINC13719916);PubChem class - bio and metabolites;MeSH:(6918030);PubMed	16785510	478.29596	786.4834375	9823_sirius_10515	10515
-7122	1	1	1	1	0.15313180075934987	-532.1719435763472	0.9999999999999999	28.54571402606561	C32H50N2O4	[M + H]+	KWIUTYHGGHRBTD	InChI=1S/C32H50N2O4/c1-2-3-6-13-28(35)19-17-26-18-20-31(36)29(26)14-7-4-5-8-16-32(37)38-24-23-34-22-10-9-15-30(34)27-12-11-21-33-25-27/h11-12,17,19,21,25-26,28-30,35H,2-10,13-16,18,20,22-24H2,1H3	2-(2-pyridin-3-ylpiperidin-1-yl)ethyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)OCCN2CCCCC2C3=CN=CC=C3)O	5.80000019	4680836;16396627	COCONUT:(CNP0107791);PubChem:(4680836 16396627);SuperNatural:(SN00092416 SN00106923);ZINC bio:(ZINC16036365 ZINC70669982)	3153922	527.38494	623.735005298839	6905_sirius_7300	7300
-7123	1	1	1	1	0.15310056074527068	-119.40988626997255	0.9999999999999999	59.302869188448255	C20H20O4	[M + H]+	VJBQUBGTUNBGDY	InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3	null	COC1=C(C=CC(=C1)C=CC=CC(=O)CCC2=CC=C(C=C2)O)O	3.79999995	24901215;74349582	COCONUT:(CNP0225180);Natural Products:(UNPD101970);PubChem:(24901215 74349582);SuperNatural:(SN00158224);PubMed	3178562	325.14432	342.031953125	2644_sirius_2723	2723
-7124	1	1	1	3	0.1530503765082271	-503.1706016183656	0.5391959798994975	76.27205326180501	C37H40N4O7	[M + H]+	YIJOWDKXVRVXPQ	InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)45-7)33(40-26)32-34-31(35(43)48-37(32,47-9)36(44)46-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38-39H,1,11-13H2,2-9H3	null	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)OC5(C(=O)OC)OC)CCC(=O)OC)C)C)C=C)C	5.30000019	50993042	MeSH:(50993042);Natural Products:(UNPD111340);PubChem:(50993042);PubMed	32838	653.2971	1023.46517578125	12978_sirius_13999	13999
-7125	1	1	1	1	0.15302096870520018	-317.11179855926446	0.9999999999999999	43.6154823789379	C26H41NO5	[M - H2O + H]+	YWOFSYBTKHLGRE	InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h9,11,15-21,24,28-29H,4-8,10,12-14H2,1-3H3,(H,27,30)(H,31,32)	null	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C=CC3C2C(CC4C3(CCC(C4)O)C)O)C	3.79999995	138756795	PubChem:(138756795);PubChem class - bio and metabolites	16777218	430.29572	700.85625	8462_sirius_9021	9021
-7126	1	1	1	1	0.1530006707773015	-628.1595619649042	0.9999999999999999	98.39419670933128	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39043	949.16625	12001_sirius_12890	12890
-7127	1	1	2	2	0.15294023252631345	-196.39257408053598	0.9999999999999999	83.95598399538214	C17H27NO	[M + H]+	ATMPBTAYUORJAD	InChI=1S/C17H27NO/c1-4-9-17(10-12-18(14-17)11-5-2)15-7-6-8-16(13-15)19-3/h6-8,13H,4-5,9-12,14H2,1-3H3	1,3-Dipropyl-3-(m-methoxyphenyl)pyrrolidine	CCCC1(CCN(C1)CCC)C2=CC(=CC=C2)OC	4.5	3053107;129362090;129362091	PubChem:(3053107 129362090 129362091);PubChem class - safety and toxic	67108866	262.21679	751.3473437499999	9403_sirius_10054	10054
-7128	1	1	1	1	0.15288868171351871	-305.1364207576051	0.9999999999999999	53.33134236186232	C22H34N2O3	[M + H]+	ONVQFXOABOEKRL	InChI=1S/C22H34N2O3/c1-6-17-15-24(21(26)22(2,3)4)12-11-18(17)13-20(25)23-14-16-7-9-19(27-5)10-8-16/h7-10,17-18H,6,11-15H2,1-5H3,(H,23,25)	2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC=C(C=C2)OC)C(=O)C(C)(C)C	3.4000001	11912486	COCONUT:(CNP0044309);PubChem:(11912486);SuperNatural:(SN00012662);ZINC bio:(ZINC05415281)	3153922	375.26474	720.4907282257079	8905_sirius_9505	9505
-7129	1	1	1	1	0.1527842010729846	-242.17976866837571	0.9999999999999999	84.96363593288466	C24H35NO	[M + H]+	HZKAKOYDAZMSSR	InChI=1S/C24H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22H2,1H3,(H,25,26)	linolenic anilide	CCC=CCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	7.46058178	15739204;71420892	PubChem:(15739204 71420892);PubMed;CHEBI:(53751)	98	354.27939	933.6275378417969	11766_sirius_12625	12625
-7130	1	1	2	2	0.15277816681098316	-42.827401282660105	0.9999999999999999	254.5973800604676	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17477	772.0247412109375	9653_sirius_10322	10322
-7131	1	2	1	1	0.15273914238013392	-319.7717980826449	0.9994974874371858	19.594847371935767	C30H50N2O3	[M + H]+	IGAXGECSCJPYKE	InChI=1S/C30H50N2O3/c1-19(31(6)7)25-21(34)16-28(5)23-11-10-22-26(3,18-35-20(2)33)24(32(8)9)12-13-29(22)17-30(23,29)15-14-27(25,28)4/h10-11,19,21-25,34H,12-18H2,1-9H3	crophylline-A	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)COC(=O)C)N(C)C)C)C)O)N(C)C	5.0	495201;11969974;101606429	COCONUT:(CNP0109203);Natural Products:(UNPD153045);PubChem:(495201 11969974 101606429);SuperNatural:(SN00316784)	3178498	487.38993	953.319375	12087_sirius_12983	12983
-7132	1	1	1	1	0.1527340826956447	-262.64821889732605	0.9914572864321609	30.940827717067073	C27H31NO6	[M + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	466.22305	646.38578125	7408_sirius_7856	7856
-7133	1	1	1	1	0.15268034966049818	-95.3154049428077	0.9999999999999999	182.98803089839814	C15H18O5	[M + H]+	BPDUDXQLWXZOHB	InChI=1S/C15H18O5/c1-7-4-10(16)6-8(2)13(17)14(18)12-9(3)15(19)20-11(12)5-7/h5-6,10-12,14,16,18H,3-4H2,1-2H3	null	CC1=CC2C(C(C(=O)C(=CC(C1)O)C)O)C(=C)C(=O)O2	0.400000006	131752027	COCONUT:(CNP0150700);HMDB:(36662);PubChem:(131752027);PubChem class - bio and metabolites	18874378	279.12349	280.256875	1725_sirius_1769	1769
-7134	1	1	1	1	0.15265536365774257	-410.8467417729282	0.9999999999999999	24.87544237574387	C30H46N2O3	[M + H]+	PZIMRCURBIMAQI	InChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35)	null	CC(CCC(=O)NCC1=CC=CC=N1)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C	5.0999999	49652694;75269594;110210339;124862979;124862980;124906600;124906601;133141971	COCONUT:(CNP0397765);PubChem:(49652694 75269594 110210339 124862979 124862980 124906600 124906601 133141971);SuperNatural:(SN00106103);ZINC bio:(ZINC70666031)	3153922	483.35861	893.2425000000001	11140_sirius_11929	11929
-7135	1	1	1	1	0.15256366282662656	-405.82612916500864	0.9999999999999999	77.00249840857823	C30H41NO4	[M + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	480.31116	917.2687089958787	11480_sirius_12311	12311
-7136	1	1	1	1	0.15253411184921598	-199.8978900013398	0.9999999999999999	35.940899128530816	C13H15NO4	[M + Na]+	HUZIUKRMHVQZMF	InChI=1S/C13H15NO4/c1-18-11-5-3-2-4-9(11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)	Oprea1_272104	COC1=CC=CC=C1CN2CC(CC2=O)C(=O)O	0.400000006	590894;776703;776704;5155458;6942079;6942080	PubChem:(590894 776703 776704 5155458 6942079 6942080);CHEBI:(93898)	34	272.08978	389.8252734375	3213_sirius_3309	3309
-7137	1	1	1	1	0.15251946741578976	-232.1567492559034	0.9999999999999999	89.35303799482698	C38H40N2O6	[M + H]+	DPLLCJFNXPKFPB	InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3	null	CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C7C(CC8=CC(=C(O4)C=C8)CO3)N(CCC7=CC(=C6OC)OC)C)OC	6.19999981	5318445;10348927	COCONUT:(CNP0223108);KNApSAcK:(25901);Natural Products:(UNPD43003 UNPD39186);PubChem:(5318445 10348927);SuperNatural:(SN00231864 SN00166739)	3178514	621.29682	808.9200000000001	10043_sirius_10756	10756
-7138	1	1	1	3	0.1525073985444605	-264.811633286457	0.021105527638190957	17.09308839665159	C22H23ClN2O2	[M + Na]+	SWVQYIJFRLRPMG	InChI=1S/C22H23ClN2O2/c1-16-2-7-20-18(13-22(26)27-21(20)12-16)15-25-10-8-24(9-11-25)14-17-3-5-19(23)6-4-17/h2-7,12-13H,8-11,14-15H2,1H3	4-{[4-(4-chlorobenzyl)piperazin-1-yl]methyl}-7-methyl-2H-chromen-2-one	CC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCN(CC3)CC4=CC=C(C=C4)Cl	3.5999999	17112523	COCONUT:(CNP0062427);Training Set;PubChem:(17112523)	2113538	405.1358	704.1575	8557_sirius_9127	9127
-7139	1	1	1	1	0.15247114952791369	-276.20535782453845	0.0	23.458058940558832	C17H25ClN2O3	[M + H]+	AADCDMQTJNYOSS	InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)	Eticloprida	CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Cl	3.25589991	57267;450897;450902;6093347;6713986	COCONUT:(CNP0294984 CNP0301228);PubChem:(57267 450897 450902 6093347 6713986);SuperNatural:(SN00002648 SN00000115);CHEBI:(92874);ZINC bio:(ZINC00001395 ZINC01997240);additional;PubChem class - bio and metabolites;MeSH:(57267);Training Set;PubMed	20471910	341.16329	264.1735546875	1516_sirius_1555	1555
-7140	1	1	1	1	0.1523074332732089	-220.3299102223925	0.9949748743718593	12.270171684006824	C17H21NO5	[M + K]+	YFICWXXIIZUJIY	InChI=1S/C17H21NO5/c19-15(10-11-16(20)21)18-13-8-6-12(7-9-13)17(22)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,19)(H,20,21)	Oprea1_382607	C1CCC(CC1)OC(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O	2.20000005	693062;4356842	PubChem:(693062 4356842);PubMed;CHEBI:(123170)	98	358.10558	517.065390625	4810_sirius_5011	5011
-7141	1	1	1	1	0.15224578322225135	-67.49146156196262	0.9989949748743717	31.04324008455795	C18H14O7	[M + H]+	CYWVJNOMQDSVKH	InChI=1S/C18H14O7/c1-9(19)24-17-12(23-2)8-11(20)13-14(21)15(22)16(25-18(13)17)10-6-4-3-5-7-10/h3-8,20,22H,1-2H3	8-Hydroxygalangin 7-methyl ether 8-acetate	CC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)OC	3.0	13888643	COCONUT:(CNP0164082);KNApSAcK:(4916);Natural Products:(UNPD46854);PubChem:(13888643);SuperNatural:(SN00371975)	3178514	343.08171	689.27609375	8278_sirius_8821	8821
-7142	1	1	1	2	0.15213773124723168	-190.60209837392432	0.45276381909547736	15.769385159982438	C15H13N5O	[M + Na]+	DNDXLTGZQWNZNF	InChI=1S/C15H13N5O/c1-11-4-2-6-14(18-11)20-9-13(17-10-20)15(21)19-12-5-3-7-16-8-12/h2-10H,1H3,(H,19,21)	Oprea1_728496	CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NC3=CN=CC=C3	1.39999998	1491423	PubChem:(1491423);PubMed;CHEBI:(109453)	98	302.10052	374.3675	3039_sirius_3127	3127
-7143	1	1	1	1	0.15210873012987605	-140.5621516739628	0.9999999999999999	84.49664644642756	C19H30O10	[M + H3N + H]+	SBEAYYBOUQWTHI	InChI=1S/C19H30O10/c20-11-6-27-18(16(24)13(11)21)28-7-12-14(22)15(23)17(25)19(29-12)26-5-9-2-1-8-3-10(9)4-8/h5,8,10-25H,1-4,6-7H2	null	C1CC(=COC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)C4CC1C4	-1.22170246	""	COCONUT:(CNP0101278)	2097152	436.21849	291.1625	1901_sirius_1950	1950
-7144	1	4	1	3	0.15205350612036853	-146.65594266086885	0.010050251256281407	2.471767834835149	C10H11N8O6P	[M + Na]+	KTMLKBFMGWQTEK	InChI=1S/C10H11N8O6P/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-5(19)6-3(23-9)1-22-25(20,21)24-6/h2-3,5-6,9,19H,1H2,(H,20,21)(H2,11,13,14)	8-Azido-cyclic AMP	C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3N=[N+]=[N-])N)O)OP(=O)(O1)O	-1.29999995	115296;6426627;44134557;92132143	MeSH:(115296 44134557);PubChem:(115296 6426627 44134557 92132143);PubMed	70	393.04346	177.05015625	683_sirius_703	703
-7145	1	2	1	1	0.15202241824194296	-192.30112194492887	0.9999999999999999	85.11417779121663	C23H28O6	[M + H3N + H]+	IYHIDVFUEBFZJV	InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3	null	CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC	4.9000001	102056208	COCONUT:(CNP0176530);Natural Products:(UNPD123105);PubChem:(102056208);SuperNatural:(SN00238481)	3178498	418.22331	587.0353124999999	6159_sirius_6492	6492
-7146	1	1	1	1	0.15194594601679762	-362.66358751205934	0.9999999999999999	73.36063923361975	C28H43NO3	[M + H]+	COGZGMNTPXRPRY	InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)	15-hydroxy-9-oxo-N-(2-phenylethyl)prost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=CC=C2)O	5.9000001	3386313;16397180;71964305;135639142	COCONUT:(CNP0368114);PubChem:(3386313 16397180 71964305 135639142);SuperNatural:(SN00086577);ZINC bio:(ZINC12660087)	3153922	442.33202	965.3106250000001	12276_sirius_13192	13192
-7147	1	2	1	3	0.15194061037657858	-288.09413285501955	0.4065326633165829	46.232319470653	C15H24N6O2	[M + H]+	GULJYHBRVJLEMJ	InChI=1S/C15H24N6O2/c1-4-21(11-9-22-15(2,3)23-10-11)14-17-12(19-5-6-19)16-13(18-14)20-7-8-20/h11H,4-10H2,1-3H3	4,6-Diaziridinyl-N-(5-ethyl-2,2-dimethyl-m-dioxan-5-ylamino)-2-s-triazine	CCN(C1COC(OC1)(C)C)C2=NC(=NC(=N2)N3CC3)N4CC4	1.5	48861	PubChem:(48861);PubChem class - safety and toxic	67108866	321.20388	591.3369921875001	6274_sirius_6616	6616
-7148	1	1	1	1	0.15176650951207452	-233.02126014858172	0.9999999999999999	27.134959674565074	C16H21NO4	[M + Na]+	KXYLSMLCIXWDPY	InChI=1S/C16H21NO4/c1-3-13-11-17(8-9-21-13)16(19)7-5-12-4-6-14(18)15(10-12)20-2/h4-7,10,13,18H,3,8-9,11H2,1-2H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)O)OC	2.0	6444742	PubChem:(6444742);PubChem class - safety and toxic	67108866	314.13699	419.365	3515_sirius_3630	3630
-7149	1	1	1	1	0.15173612186570468	-46.92440143885314	0.9999999999999999	197.7248675966631	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17473	706.935	8601_sirius_9173	9173
-7150	1	1	1	1	0.1517196788318985	-218.06787731100073	0.9999999999999999	54.61655216639213	C36H44O11	[M + H]+	RTUULIKPFWFGBC	InChI=1S/C36H44O11/c1-9-19(4)30(41)47-35-17-33(6)23(15-24(37)43-8)34(35,7)21-10-12-32(5)22(14-25(38)45-28(32)20-11-13-44-16-20)26(21)27(39)36(35,42)31(33)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3	moluccensins H	CCC(C)C(=O)OC12CC3(C(C1(C4=C(C5=CC(=O)OC(C5(CC4)C)C6=COC=C6)C(=O)C2(C3OC(=O)C(C)C)O)C)CC(=O)OC)C	3.79999995	46211773	COCONUT:(CNP0157585);Natural Products:(UNPD174599);PubChem:(46211773);SuperNatural:(SN00244036);PubMed	3178562	653.29737	853.3109375	10600_sirius_11355	11355
-7151	1	1	1	1	0.1516262927129545	-79.32830138137777	0.9999999999999999	99.56238644025025	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.08125	462.6765000915527	4045_sirius_4184	4184
-7152	1	1	1	1	0.15159497720107445	-199.58823523830347	0.9999999999999999	48.34911951394065	C15H21NO4	[M + H]+	PCZKNUOZWYDPLO	InChI=1S/C15H21NO4/c1-18-12-8-10(9-13(19-2)14(12)20-3)15(17)16-11-6-4-5-7-11/h8-9,11H,4-7H2,1-3H3,(H,16,17)	Oprea1_145288	COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCC2	2.4000001	732188	PubChem:(732188);PubChem class - safety and toxic	67108866	280.15495	441.322265625	3772_sirius_3892	3892
-7153	1	1	1	1	0.15159282095366491	-583.9126190531072	0.9999999999999999	47.3751343272624	C42H48N2O8	[M + H]+	OZBCXYMWBFVMCN	InChI=1S/C42H48N2O8/c1-26(2)5-4-18-52-40-22-28(20-38(49)42(40)50)8-14-36(47)34(35(46)13-6-27-7-15-37(48)39(21-27)51-3)19-29-16-17-43-41(23-29)44-32-11-9-31-25-33(45)12-10-30(31)24-32/h7,9-12,15-17,20-26,34-35,45-46,48-50H,4-6,8,13-14,18-19H2,1-3H3,(H,43,44)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)CCC(=O)C(CC2=CC(=NC=C2)NC3=CC4=C(C=C3)C=C(C=C4)O)C(CCC5=CC(=C(C=C5)O)OC)O	8.63441563	""	COCONUT:(CNP0084268 CNP0294662);SuperNatural:(SN00175928)	3145728	709.34903	837.5434375	10399_sirius_11141	11141
-7154	1	1	1	1	0.15152536272528705	-174.7901538905488	0.9999999999999999	38.404678563871514	C23H28O7	[M + Na]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	439.17305	675.5699999999999	8015_sirius_8522	8522
-7155	1	1	1	1	0.15145522877898032	-42.060614464975956	0.9999999999999999	50.0837092957406	C28H32O16	[M + H]+	AQQFWSYLUDMDBP	InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3	Isoscoparin 2''''-O-glucoside	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.39999998	44258163;72193659;74977689	COCONUT:(CNP0213778);HMDB:(37422);KNApSAcK:(6272);Natural Products:(UNPD123089 UNPD159098);PubChem:(44258163 72193659 74977689);SuperNatural:(SN00335647 SN00322574);CHEBI:(75518);PubChem class - bio and metabolites;Training Set	19972154	625.17776	292.66375	1924_sirius_1974	1974
-7156	1	1	1	2	0.15141671590709538	-186.5349941625335	0.9834170854271358	28.311009730471188	C18H22O9	[M + H3N + H]+	AJZKDFNTXHJZSL	InChI=1S/C18H22O9/c1-9(19)26-18-16(25-2)14(23)13(22)15(24)17(18)27-12(21)8-5-10-3-6-11(20)7-4-10/h3-8,13-18,20,22-24H,1-2H3	null	CC(=O)OC1C(C(C(C(C1OC(=O)C=CC2=CC=C(C=C2)O)O)O)O)OC	-0.300000012	102236528	COCONUT:(CNP0397679);Natural Products:(UNPD217518 UNPD211214);PubChem:(102236528)	2129922	400.16101	384.2025	3142_sirius_3234	3234
-7157	1	1	1	1	0.15137273565396736	-462.92758428139996	0.9999999999999999	33.53507583769367	C25H33NO8	[M + H]+	PFPMKZBSCJNBMC	InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23)18(28)13(3)8-9-22(21,25)30/h6-7,10,12-13,18-19,26,28,30-32H,8-9,11H2,1-5H3	Anhydroryanodine	CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(C(C(=C4C)C(C)C)OC(=O)C5=CC=CN5)O)O)C)O	-0.100000001	165552;44376085;49823973	PubChem class - safety and toxic;PubChem:(165552 44376085 49823973);PubMed	67108930	476.2287	147.53990388303993	598_sirius_612	612
-7158	1	1	1	1	0.15137238968583502	-223.13459054010156	0.9999999999999999	18.597977443821385	C15H17NO5	[M + Na]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	314.10029	451.21703125	3895_sirius_4023	4023
-7159	1	1	1	1	0.1513474697107166	-812.9320066234009	0.9999999999999999	83.15459065088676	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37027	810.7790850830079	10074_sirius_10792	10792
-7160	1	1	1	1	0.15129720208816264	-200.4021137161495	0.9999999999999999	57.992509695642795	C16H10N2O4	[M + H]+	ASTICKBBDNPFLV	InChI=1S/C16H10N2O4/c19-16(22-13-8-6-12(7-9-13)18(20)21)15-10-5-11-3-1-2-4-14(11)17-15/h1-10H	4-nitrophenyl 2-quinolinecarboxylate	C1=CC=C2C(=C1)C=CC(=N2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]	3.79999995	301065	PubChem:(301065);PubMed;CHEBI:(115742)	98	295.07192	275.3609375	1671_sirius_1713	1713
-7161	1	1	1	1	0.15120576897775406	-228.96257087414085	0.9999999999999999	146.71774077989167	C22H25NO4	[M + H]+	ZMYIPQJVDWOHNA	InChI=1S/C22H25NO4/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2,(H,25,26)	2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate	C1CN(CCC1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)O	3.4000001	196442;5260485	MeSH:(196442);PubChem:(196442 5260485);PubMed	70	368.1861	719.733515625	8902_sirius_9501	9501
-7162	1	1	1	1	0.1511831524983471	-178.5475095178759	0.9999999999999999	58.284269965249166	C13H15NO4	[M + H]+	HUZIUKRMHVQZMF	InChI=1S/C13H15NO4/c1-18-11-5-3-2-4-9(11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)	Oprea1_272104	COC1=CC=CC=C1CN2CC(CC2=O)C(=O)O	0.400000006	590894;776703;776704;5155458;6942079;6942080	PubChem:(590894 776703 776704 5155458 6942079 6942080);CHEBI:(93898)	34	250.10774	156.3590890198946	611_sirius_625	625
-7163	1	1	1	1	0.15115735410126613	-417.0684099315588	0.9994974874371858	67.78414011813399	C25H35NO8	[M + H]+	IHRBCDQOWOHXDO	InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)	null	CC1C(CC(C(O1)OCCCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.20000005	86289897	COCONUT:(CNP0083077);PubChem:(86289897);CHEBI:(79371)	2097186	478.24417	527.9528515625	4996_sirius_5206	5206
-7164	1	5	1	2	0.15115092184520348	-484.2002513427506	0.43216080402010054	25.35157147974198	C28H37N5O5	[M + Na]+	HTMGNWWTKIFEMM	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)	null	CC1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)OC1CN(C)C(=O)NC3=CC=C(C=C3)OC)C(C)CO	2.0999999	44484547;54619307;54619359;54619361;54619386;54619530;54619532;54619587	PubChem:(44484547 54619307 54619359 54619361 54619386 54619530 54619532 54619587);CHEBI:(114091 114071 114035 113880 113984 114170 114085 113911)	34	546.26825	636.245	7213_sirius_7643	7643
-7165	1	1	1	1	0.15108637741823566	-52.330347797653125	0.9999999999999999	241.86597463305435	C15H20O3	[M + H]+	KOZHGHBBKHOGEC	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,12-14,16H,2-4,6-8H2,1H3	null	CC1=CCCC(=C)C(CC2C(C1)OC(=O)C2=C)O	1.89999998	57335327;101324836	COCONUT:(CNP0112166);KNApSAcK:(12384);Natural Products:(UNPD144668 UNPD39704 UNPD226001);PubChem:(57335327 101324836);SuperNatural:(SN00303706 SN00280977)	3178514	249.1486	492.1339438840747	4428_sirius_4593	4593
-7166	1	2	2	2	0.1510256769867353	-74.70709946274283	0.9999999999999999	70.67048495876814	C22H38O12	[M - H2O + H]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	477.23372	310.82875	2222_sirius_2280	2280
-7167	1	1	1	2	0.15095403973300564	-189.9248998330684	0.9819095477386937	62.805749295233554	C18H29NO9	[M + H]+	FPWLYRFZYMLDCK	InChI=1S/C18H29NO9/c1-9(2)7-25-18-15(19-10(3)20)17(27-13(6)23)16(26-12(5)22)14(28-18)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)	Oprea1_009287	CC(C)COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	0.400000006	3817512;7075043;7429184;7429187;7429190;7429192;23856845;25375355;99844791;99844792;99844793;99844794;124555695;124772149;124772150	COCONUT:(CNP0361207);PubChem:(3817512 7075043 7429184 7429187 7429190 7429192 23856845 25375355 99844791 99844792 99844793 99844794 124555695 124772149 124772150);SuperNatural:(SN00066452);PubMed;ZINC bio:(ZINC04023762)	3153986	404.19234	246.2625	1282_sirius_1316	1316
-7168	1	1	1	1	0.1509527501428576	-281.9633047315021	0.9854271356783921	35.26092348309725	C18H24N2O5S	[M + H]+	KXTLTUWKMKBHHC	InChI=1S/C18H24N2O5S/c1-25-18(22)16-13-19(17(21)14-7-5-6-8-14)11-12-20(16)26(23,24)15-9-3-2-4-10-15/h2-4,9-10,14,16H,5-8,11-13H2,1H3	methyl (2S)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate	COC(=O)C1CN(CCN1S(=O)(=O)C2=CC=CC=C2)C(=O)C3CCCC3	1.79999995	7161595	COCONUT:(CNP0168807);PubChem:(7161595);SuperNatural:(SN00010696);ZINC bio:(ZINC04270722)	3153922	381.14871	357.63625	2847_sirius_2931	2931
-7169	1	1	1	1	0.15093801498346718	-667.6952140626655	0.9999999999999999	51.06939782063506	C36H36N2O10	[M + H]+	SFEHUVCROVBTEP	InChI=1S/C36H36N2O10/c1-46-22-16-24-30(32(42)29-23(31(24)41)13-21(14-25(29)40)8-7-19-5-3-2-4-6-19)26(17-22)47-35-33(43)34(44)36(45,27(18-39)48-35)11-9-20-10-12-38-28(37)15-20/h2-6,10,12-17,27,33-35,39-40,43-45H,7-9,11,18H2,1H3,(H2,37,38)/p+1	null	COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)(CCC4=CC(=[NH+]C=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)CCC6=CC=CC=C6	0.0	""	COCONUT:(CNP0099064 CNP0267531);SuperNatural:(SN00171812)	3145728	657.24495	393.02228515624995	3252_sirius_3350	3350
-7170	1	1	1	1	0.15084143165668898	-108.4253124986657	0.9999999999999999	122.78170672857331	C21H24O6	[M - H2O + H]+	CPJKKWDCUOOTEW	InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3	Phillygenol	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	2.5999999	3083590;4166098;12314158;12314161;21722915;129215400;130319866;138114568	COCONUT:(CNP0276676);KNApSAcK:(647);Natural Products:(UNPD57498 UNPD93865 UNPD226163 UNPD36627 UNPD154681);PubChem:(3083590 4166098 12314158 12314161 21722915 129215400 130319866 138114568);SuperNatural:(SN00011470 SN00360471 SN00017894 SN00161009);ZINC bio:(ZINC05037520 ZINC12153652);MeSH:(3083590);Training Set;PubMed;KEGG Mine	8593137750	355.15444	613.4945890561119	6664_sirius_7036	7036
-7171	1	7	1	8	0.1508379689185003	-944.178826367794	0.020100502512562818	36.48412414722534	C33H52N4O6S2	[M + K]+	FBGZIXONESFIDG	InChI=1S/C33H52N4O6S2/c1-22(38)42-29-12-11-23-14-25(32(41)30(16-23)43-28-9-5-6-10-28)20-37-19-24(17-31(37)40)15-26(36-33(34)35)21-45-44-13-7-3-2-4-8-27(39)18-29/h14,16,24,26-29,39,41H,2-13,15,17-21H2,1H3,(H4,34,35,36)/p+1	null	CC(=O)OC1CCC2=CC(=C(C(=C2)OC3CCCC3)O)CN4CC(CC(CSSCCCCCCC(C1)O)[NH+]=C(N)N)CC4=O	0.0	""	COCONUT:(CNP0044166 CNP0364107);SuperNatural:(SN00176255)	3145728	703.29828	621.1232375633717	6838_sirius_7229	7229
-7172	1	1	1	1	0.15081675418110935	-285.42288310416546	0.9999999999999999	50.22149873264721	C17H21NO7	[M + H]+	RSRCCEHOSDDIPD	InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3	2-Dmbdi	CCC1(C(=O)N(OC1=O)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC	2.70000005	130248	MeSH:(130248);PubChem:(130248);PubMed	70	352.13942	448.3075	3871_sirius_3997	3997
-7173	1	1	1	1	0.15077879897771815	-145.52461502997	0.9999999999999999	80.57013540425079	C19H30O10	[M + H3N + H]+	OGVIBZYVGMXVLC	InChI=1S/C19H30O10/c1-3-12(22)10-4-5-13(14(6-10)26-2)28-11(7-20)9-27-19-18(25)17(24)16(23)15(8-21)29-19/h4-6,11-12,15-25H,3,7-9H2,1-2H3	null	CCC(C1=CC(=C(C=C1)OC(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O	-0.519255757	""	COCONUT:(CNP0197935)	2097152	436.21834	345.0568469181657	2683_sirius_2762	2762
-7174	1	1	1	1	0.15077711100780788	-374.29399021592945	0.01457286432160804	41.05683383258112	C29H31NO5	[M + H]+	YTTREEFUVOIAFT	InChI=1S/C29H31NO5/c1-29(2)15-23-27(24(31)16-29)21(17-6-8-18(9-7-17)28(32)35-5)13-22-20-14-26(34-4)25(33-3)12-19(20)10-11-30(22)23/h6-9,12-14,21H,10-11,15-16H2,1-5H3	methyl 4-(9,10-dimethoxy-3,3-dimethyl-1-oxo-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-13-yl)benzoate	CC1(CC2=C(C(C=C3N2CCC4=CC(=C(C=C43)OC)OC)C5=CC=C(C=C5)C(=O)OC)C(=O)C1)C	4.9000001	16405872;40853419;40853420	COCONUT:(CNP0390692);PubChem:(16405872 40853419 40853420);SuperNatural:(SN00081335 SN00081336);ZINC bio:(ZINC08876238 ZINC08876239)	3153922	474.22843	494.41984375	4489_sirius_4658	4658
-7175	1	1	1	1	0.15076126838401538	-237.75738233746762	0.9999999999999999	170.79845890038004	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19124	698.40875	8421_sirius_8979	8979
-7176	1	1	1	1	0.15071911123248982	-259.41799686246884	0.9999999999999999	53.96636042532581	C30H42N2O2	[M + H]+	QJDNHGXNNRLIGA	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)	Arachinonoyl 5HT	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	7.88767624	10917796;10027372;14420957;53394325	PubChem:(10917796 10027372 14420957 53394325);CHEBI:(132255);additional;MeSH:(10027372);Training Set;PubMed	540774	463.33252	828.3475	10277_sirius_11011	11011
-7177	1	1	2	2	0.15063325472029754	-92.97008765717092	0.9999999999999999	230.97465925316172	C15H22O5	[M + H]+	CFCZKBUBOFFSDG	InChI=1S/C15H22O5/c1-7-8-4-12-15(3,20-12)10(16)5-11-14(2,19-11)6-9(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3	Carabrolactone A	CC1C2CC3C(O3)(C(CC4C(O4)(CC2OC1=O)C)O)C	0.800000012	53316630;91895394;102004417;119055143;125114427;129316508;131845334	COCONUT:(CNP0113741);Natural Products:(UNPD56941 UNPD1641);PubChem:(53316630 91895394 102004417 119055143 125114427 129316508 131845334);SuperNatural:(SN00359407 SN00314112);MeSH:(53316630 91895394 102004417 129316508);PubMed	3178566	283.15477	237.41	1207_sirius_1238	1238
-7178	1	1	1	1	0.15061733683794495	-438.5832747600931	0.9989949748743717	32.90709056764801	C31H36N2O8	[M + H]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	565.25528	624.486953125	6921_sirius_7317	7317
-7179	1	1	1	1	0.15059370071675407	-83.97751909971417	0.9999999999999999	181.5608939878512	C18H14O5	[M + H]+	KERJTTDKXIXSLN	InChI=1S/C18H14O5/c1-11(19)22-15-8-5-13-9-16(18(20)23-17(13)10-15)12-3-6-14(21-2)7-4-12/h3-10H,1-2H3	3-(4-methoxyphenyl)-2-oxochromen-7-yl acetate	CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)OC	3.29999995	1424914	COCONUT:(CNP0387202);PubChem:(1424914);SuperNatural:(SN00049752);ZINC bio:(ZINC01317610)	3153922	311.09178	667.751015625	7778_sirius_8253	8253
-7180	1	1	1	1	0.15056022609644892	-375.45098233587845	0.9989949748743717	40.86219753882203	C20H27NO8	[M + H]+	MHBBCNCOKCZQSB	InChI=1S/C20H27NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-4,6-7,14-17,19,22,24-26H,5,8-10H2,1H3,(H,21,23)(H,27,28)	5-(Acetylamino)-2,6-Anhydro-3,5-Dideoxy-3-[(2e)-3-Phenylprop-2-En-1-Yl]-D-Glycero-L-Altro-Non-2-Enonic Acid	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CCCC2=CC=CC=C2)O	-0.200000003	60182341	PubChem:(60182341);PubChem class - bio and metabolites	16777218	410.18157	294.065	1936_sirius_1988	1988
-7181	1	2	1	2	0.1505343992270874	-301.6154425809049	0.018090452261306532	46.12402848837979	C28H35N5O5	[M + H]+	LSQXZIUREIDSHZ	InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)	Deproceptin	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N	1.29999995	119303;4561569;10075397;10391975;10391976;21119842;44350790;44375782;44375820;44376061;44376104;73354580;94480252;102565422;124512636	COCONUT:(CNP0119613);MeSH:(119303);HMDB:(5777);PubChem:(119303 4561569 10075397 10391975 10391976 21119842 44350790 44375782 44375820 44376061 44376104 73354580 94480252 102565422 124512636);PubMed	2097230	522.27092	649.6075781249999	7481_sirius_7933	7933
-7182	1	2	1	3	0.1504710268035204	-435.9250559971085	0.02010050251256281	42.51262106090403	C23H32N2O12	[M + K]+	RNRMDYABXOHXNO	InChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2	[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OC3C(C(C(OC3OC4(C(C(C(O4)CO)O)O)CO)CO)O)O)N	-2.0999999	11843276	COCONUT:(CNP0306964);Natural Products:(UNPD164843);PubChem:(11843276)	2129922	567.16107	518.15125	4828_sirius_5031	5031
-7183	1	1	1	1	0.1503975738469606	-49.03233927930198	0.9999999999999999	110.85355361785882	C40H56O4	[M + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	601.42207	850.8103125	10563_sirius_11314	11314
-7184	1	1	1	1	0.1503156782761711	-235.73531167378505	0.9999999999999999	42.73426697543486	C14H13NO6	[M + H]+	FJTBOCNXCFQMFL	InChI=1S/C14H13NO6/c1-20-13(16)7-4-10-3-5-11(6-8-14(17)21-2)12(9-10)15(18)19/h3-9H,1-2H3	methyl 3-[4-(3-methoxy-3-oxoprop-1-enyl)-3-nitrophenyl]prop-2-enoate	COC(=O)C=CC1=CC(=C(C=C1)C=CC(=O)OC)[N+](=O)[O-]	2.29999995	2749806;5704976	COCONUT:(CNP0054403);PubChem:(2749806 5704976);SuperNatural:(SN00123787);ZINC bio:(ZINC03845220)	3153922	292.08186	377.40999999999997	3064_sirius_3153	3153
-7185	1	1	1	1	0.15030496857672235	-677.8925086214149	0.9954773869346734	16.82374554170891	C47H66N2O6	[M + Na]+	POIHZRRKGWTCRY	InChI=1S/C47H66N2O6/c1-33(14-10-18-34-16-6-4-7-17-34)15-12-27-45-38(50)22-28-43(3)36-19-11-20-37(36)48-49-46(40(43)45)32-42(2,47(45,53)29-21-35-30-39(51)54-31-35)23-13-26-44(41(52)55-46)24-8-5-9-25-44/h4,6-7,16-17,30,33,36-38,40,48-50,53H,5,8-12,14-15,18-22,24-29,31-32H2,1-3H3	null	CC(CCCC1=CC=CC=C1)CCCC23C(CCC4(C2C5(CC(C3(CCC6=CC(=O)OC6)O)(C#CCC7(CCCCC7)C(=O)O5)C)NNC8C4CCC8)C)O	10.1934881	""	COCONUT:(CNP0309962)	2097152	777.48153	850.885625	10566_sirius_11317	11317
-7186	1	1	1	1	0.15029772560573867	-599.6017279831786	0.9999999999999999	47.87097952947589	C37H52N2O5	[M + H]+	QZXKRTFWXHGRBJ	InChI=1S/C37H52N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38,40-41H,3-12,14,16-17,21,23-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO	0.0	""	COCONUT:(CNP0008190)	2097152	605.3956	916.0053125	11459_sirius_12289	12289
-7187	1	1	1	1	0.15028814636372895	-227.2781433364524	0.9999999999999999	130.62142105481234	C20H23NO4	[M + H]+	QXTMCJBWJIWNHB	InChI=1S/C20H23NO4/c1-23-18-7-4-15(12-19(18)24-2)13-21-20(22)8-5-14-3-6-17-16(11-14)9-10-25-17/h3-4,6-7,11-12H,5,8-10,13H2,1-2H3,(H,21,22)	null	COC1=C(C=C(C=C1)CNC(=O)CCC2=CC3=C(C=C2)OCC3)OC	2.9000001	71754917	COCONUT:(CNP0399599);PubChem:(71754917);SuperNatural:(SN00115726)	3145730	342.17068	686.55458984375	8221_sirius_8757	8757
-7188	1	1	1	1	0.15024347558534001	-206.39809868350665	0.9999999999999999	91.98046112595826	C17H19NO2	[M + H]+	YZQICPWATBOPQD	InChI=1S/C17H19NO2/c1-20-16-10-7-14(8-11-16)9-12-17(19)18-13-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,18,19)	N-Benzyl-p-methoxyhydrocinnamamide	COC1=CC=C(C=C1)CCC(=O)NCC2=CC=CC=C2	2.9000001	64876	PubChem:(64876);PubChem class - safety and toxic	67108866	270.14935	496.64796875	4511_sirius_4683	4683
-7189	1	1	3	3	0.1502029802056896	-81.88574629971139	0.9999999999999999	92.7146473627726	C15H16O4	[M + H]+	FKOIGOIMEKSAON	InChI=1S/C15H16O4/c1-17-13-8-10(9-14(18-2)15(13)19-3)11-6-4-5-7-12(11)16/h4-9,16H,1-3H3	null	COC1=CC(=CC(=C1OC)OC)C2=CC=CC=C2O	3.0999999	44605717	COCONUT:(CNP0261779);Natural Products:(UNPD56755);PubChem:(44605717);SuperNatural:(SN00317020);PubMed	3178562	261.11209	599.97125	6389_sirius_6736	6736
-7190	1	1	1	1	0.15020291756005552	-669.4509819470475	0.9999999999999999	128.50360634570373	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41766	863.250358428955	10748_sirius_11517	11517
-7191	1	1	1	1	0.15019828887599337	-132.50125600645194	0.9999999999999999	78.95276520962626	C18H18O3	[M + H]+	CBJPTGCDCDBCKY	InChI=1S/C18H18O3/c1-13(12-14-4-8-16(20-2)9-5-14)18(19)15-6-10-17(21-3)11-7-15/h4-12H,1-3H3	Chalkone, alpha-methyl-4,4''-dimethoxy-, trans-	CC(=CC1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OC	4.0	6447135	PubChem class - safety and toxic;PubChem:(6447135);PubMed	67108930	283.13331	766.5271875000001	9571_sirius_10237	10237
-7192	1	1	1	1	0.15018495417409525	-483.2496459129573	0.9999999999999999	43.8269279059041	C30H34N2O8	[M + H]+	RHYDBWMLBZKJKB	InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)	4-[[1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCC(=O)O	2.29999995	16406007	COCONUT:(CNP0028366 CNP0197467);PubChem:(16406007);SuperNatural:(SN00110994);ZINC bio:(ZINC70706582)	3153922	551.23936	576.0093344593049	5944_sirius_6248	6248
-7193	1	1	1	1	0.15017403871996207	-560.4569748209057	0.9999999999999999	23.52647712693539	C35H40N2O7	[M + Na]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	623.27343	723.400625	8972_sirius_9583	9583
-7194	1	1	1	2	0.15010507892111852	-897.6183492254389	0.9999999999999999	41.15830216461432	C14H13NO9	[M + H]+	ITTDULIXKPKIRP	InChI=1S/C14H13NO9/c1-21-11(16)6-5-7(12(17)22-2)9(14(19)24-4)10(15-20)8(6)13(18)23-3/h5H,1-4H3	tetramethyl 3-nitrosobenzene-1,2,4,5-tetracarboxylate	COC(=O)C1=CC(=C(C(=C1C(=O)OC)N=O)C(=O)OC)C(=O)OC	0.699999988	2751931	COCONUT:(CNP0047823);PubChem:(2751931);SuperNatural:(SN00125308);ZINC bio:(ZINC03847090)	3153922	340.06684	91.38620721780029	541_sirius_552	552
-7195	1	1	1	2	0.1500648275688146	-349.0878274941319	0.9472361809045227	33.97349816299786	C29H29NO7	[M + H]+	WBVFUZJUJIYEQQ	InChI=1S/C29H29NO7/c1-30(29(31)19-7-9-22-25(14-19)37-16-36-22)11-10-18-13-26(34-4)28(35-5)27-20(18)8-6-17-12-23(32-2)24(33-3)15-21(17)27/h6-9,12-15H,10-11,16H2,1-5H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)C4=CC5=C(C=C4)OCO5	5.5	121542186	PubChem:(121542186);COCONUT:(CNP0410973)	2097154	504.20232	624.2634765625	6907_sirius_7302	7302
-7196	1	1	1	1	0.15004945886227225	-62.051430775859046	0.9999999999999999	187.4493942518291	C15H22O4	[M + H]+	BPUNWVGCTMEMKQ	InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3	Pulchellin	CC1CC2C(CC3(C1C(CC3O)O)C)C(=C)C(=O)O2	1.70000005	98168;257280;366039;12309649;12309650;11969896;44177310;50915273;50990212;122361627;122401487	COCONUT:(CNP0316408);KNApSAcK:(21065);Natural Products:(UNPD137634 UNPD10108 UNPD44039 UNPD81096 UNPD144226 UNPD74561 UNPD122839);PubChem:(98168 257280 366039 12309649 12309650 11969896 44177310 50915273 50990212 122361627 122401487);SuperNatural:(SN00266311 SN00225146 SN00320631 SN00281250 SN00342608 SN00247367 SN00331423);PubMed	3178578	267.15956	281.578125	1748_sirius_1793	1793
-7197	1	1	1	2	0.15004879750899622	-298.3438396142011	0.9849246231155782	17.31073759881592	C27H41NO3	[M + K]+	OENGBQNNEVGXFX	InChI=1S/C27H41NO3/c1-15-11-22(28-14-15)25(31)16(2)24-23(30)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-21,23-24,29-30H,6-14H2,1-4H3	null	CC1CC(=NC1)C(=O)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O	3.70000005	102003046	COCONUT:(CNP0109720);KNApSAcK:(29029);Natural Products:(UNPD65437);PubChem:(102003046)	2129938	466.27237	983.95	12509_sirius_13470	13470
-7198	1	1	1	1	0.1500214753783795	-349.6747700896022	0.9994974874371858	31.920013730027957	C30H31NO6	[M + H]+	HCUJVFPYSLKSCP	InChI=1S/C30H31NO6/c1-18-23-14-22-16-31(15-21-12-25(33-3)29(35-5)26(13-21)34-4)17-36-27(22)19(2)28(23)37-30(32)24(18)11-20-9-7-6-8-10-20/h6-10,12-14H,11,15-17H2,1-5H3	7-benzyl-6,10-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one	CC1=C(C(=O)OC2=C1C=C3CN(COC3=C2C)CC4=CC(=C(C(=C4)OC)OC)OC)CC5=CC=CC=C5	5.19999981	1768888;1768889	COCONUT:(CNP0302405);PubChem:(1768888 1768889);SuperNatural:(SN00104559);ZINC bio:(ZINC61997641)	3153922	502.22316	467.16312500000004	4105_sirius_4247	4247
-7199	1	1	2	2	0.15001090972368133	-84.04561113479014	0.9999999999999999	219.83374780477143	C15H22O5	[M + H]+	POOWACKONHGRLI	InChI=1S/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3	null	CC1(CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3)O	0.300000012	90477642	COCONUT:(CNP0264791);KNApSAcK:(20873);Natural Products:(UNPD146643);PubChem:(90477642);SuperNatural:(SN00247644)	3178514	283.15481	217.843125	985_sirius_1012	1012
-7200	1	1	1	1	0.14986287000315718	-245.73835745958186	0.9999999999999999	33.42985597756327	C17H19NO6	[M + Na]+	WDOUZMRSHAVKKA	InChI=1S/C17H19NO6/c1-4-13(16(20)21)18-15(19)8-12-9(2)11-6-5-10(23-3)7-14(11)24-17(12)22/h5-7,13H,4,8H2,1-3H3,(H,18,19)(H,20,21)	2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid	CCC(C(=O)O)NC(=O)CC1=C(C2=C(C=C(C=C2)OC)OC1=O)C	1.5	909074;909075;4402201;7088518;7088519	COCONUT:(CNP0024303 CNP0285548);PubChem:(909074 909075 4402201 7088518 7088519);SuperNatural:(SN00071357 SN00071358);ZINC bio:(ZINC04064961 ZINC04064962)	3153922	356.11107	540.055625	5286_sirius_5522	5522
-7201	1	1	1	1	0.14986142658218665	-657.4771299371416	0.9999999999999999	40.99796479069518	C34H45NO3	[M + H]+	PIGOZIWDRXVYIB	InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3	5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one	CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC	9.30000019	44147320;57353671	PubChem:(44147320 57353671);NORMAN:(NS00061334)	262146	516.34775	999.09326171875	12736_sirius_13734	13734
-7202	1	1	2	2	0.14982047837004453	-49.049278189399885	0.9999999999999999	191.40867331435282	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17476	823.7215625000001	10239_sirius_10972	10972
-7203	1	1	1	1	0.14958338442971672	-481.6812652870827	0.9999999999999999	80.16497071280624	C32H38N2O6	[M + H]+	IMMMALLSYWTSAX	InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38)	null	CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	5.19999981	135638422;135742651;137238785	PubChem:(135638422 135742651 137238785);COCONUT:(CNP0332142)	2097154	547.28041	679.8875	8107_sirius_8625	8625
-7204	1	1	1	4	0.149438747756026	-311.9468132890413	0.6547738693467337	56.57719597557323	C25H35N5O4	[M + Na]+	PWMIZYJZZWTONS	InChI=1S/C25H35N5O4/c1-28-22(14-21(27-28)18-4-5-23(32-2)24(13-18)33-3)20-16-30-7-6-17(20)12-19(30)15-26-25(31)29-8-10-34-11-9-29/h4-5,13-14,17,19-20H,6-12,15-16H2,1-3H3,(H,26,31)	null	CN1C(=CC(=N1)C2=CC(=C(C=C2)OC)OC)C3CN4CCC3CC4CNC(=O)N5CCOCC5	1.5	40779501	COCONUT:(CNP0051910 CNP0251251);PubChem:(40779501);SuperNatural:(SN00017069);ZINC bio:(ZINC08635493)	3153922	492.26004	647.2016796875	7412_sirius_7860	7860
-7205	1	1	1	1	0.14940489604027074	-374.8228930815037	0.9999999999999999	140.60749781058288	C35H48O8	[M + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	597.34265	909.655	11371_sirius_12188	12188
-7206	1	1	1	1	0.14940146269619417	-15.722512633793368	0.9999999999999999	33.566104392753076	C12H22O11	[M + Na]+	HDTRYLNUVZCQOY	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2	Trehaose	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	-4.19999981	1143;7427;641622;641623;641628;7567208;7568941;7568945;7568949;7568953;6101927;5321995;5321996;5321997;10783457;9840965;12304616;10871590;10925912;10088795;10286734;10405207;11968999;11969000;10450108;18638133;18652485;18667086;21550669;21550670;21581143;21633294;22524534;22814150;22882169;21340501;26470604;26470605;24802549;24824402;25796499;25796500;25796501;25796502;45109765;45109790;44119912;44158049;46916361;46916403;51576595;51576810;51579139;51579421;57123435;57194632;53871972;53871973;53871974;53871975;53871976;53871978;53871979;53871980;53393674;53393774;57540272;58863068;58213449;66782500;67245415;68762298;69715361;68977346;68979673;68200247;69921592;68356186;68356187;68361010;68366980;67987016;68397078;71034150;71179347;70386981;70386984;71189237;70422664;71217107;71229164;70899488;70912444;70927147;71309828;71309872;90693018;89611496;90988804;89770228;90415516;89443239;91168237;91188557;89888870;89988126;89989620;91696341;91855250;101520705;101112665;101592001;101713947;101714427;102144874;102216879;100943801;102358021;118137522;118907360;118362244;118362247;118362312;118362314;122630561;122630564;122630565;122630567;122630568;122630570;122630573;122630575;122630579;122630581;122630582;122630585;122630589;123804357;124896890;124896891;124896892;124896893;132109186;132109187;134472968;139025140	HMDB:(975 29880);PubChem class - food;SuperNatural:(SN00160651 SN00159619 SN00236238 SN00006852);ZINC bio:(ZINC04095531 ZINC16889851 ZINC18033592 ZINC18045874 ZINC18166302 ZINC18179993 ZINC33834036);additional;MeSH:(7427);Plantcyc:(TREHALOSE);PubMed;NORMAN:(NS00015235);COCONUT:(CNP0217590);KNApSAcK:(1152);Natural Products:(UNPD109974 UNPD2095 UNPD46267 UNPD55450 UNPD12870);PubChem:(1143 7427 641622 641623 641628 7567208 7568941 7568945 7568949 7568953 6101927 5321995 5321996 5321997 10783457 9840965 12304616 10871590 10925912 10088795 10286734 10405207 11968999 11969000 10450108 18638133 18652485 18667086 21550669 21550670 21581143 21633294 22524534 22814150 22882169 21340501 26470604 26470605 24802549 24824402 25796499 25796500 25796501 25796502 45109765 45109790 44119912 44158049 46916361 46916403 51576595 51576810 51579139 51579421 57123435 57194632 53871972 53871973 53871974 53871975 53871976 53871978 53871979 53871980 53393674 53393774 57540272 58863068 58213449 66782500 67245415 68762298 69715361 68977346 68979673 68200247 69921592 68356186 68356187 68361010 68366980 67987016 68397078 71034150 71179347 70386981 70386984 71189237 70422664 71217107 71229164 70899488 70912444 70927147 71309828 71309872 90693018 89611496 90988804 89770228 90415516 89443239 91168237 91188557 89888870 89988126 89989620 91696341 91855250 101520705 101112665 101592001 101713947 101714427 102144874 102216879 100943801 102358021 118137522 118907360 118362244 118362247 118362312 118362314 122630561 122630564 122630565 122630567 122630568 122630570 122630573 122630575 122630579 122630581 122630582 122630585 122630589 123804357 124896890 124896891 124896892 124896893 132109186 132109187 134472968 139025140);CHEBI:(140775 39245 16551 39244 27082);PubChem class - bio and metabolites;KEGG:(C01083);YMDB:(8);Training Set;PubChem class - drug;Biocyc:(ALPHABETA-TREHALOSE SMA-0000278 TREHALOSE)	188737918	365.10562	62.65058956184073	217_sirius_225	225
-7207	1	1	1	1	0.14935023129638758	-230.32049358124615	0.9999999999999999	138.82134132703172	C40H64O11	[M + H]+	NIOBQZWSLRPLTA	InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47)	null	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C	4.46908474	""	COCONUT:(CNP0201001);Natural Products:(UNPD210612 UNPD111056 UNPD48864);SuperNatural:(SN00261034 SN00360484)	3178496	721.45241	920.51412109375	11505_sirius_12340	12340
-7208	1	1	1	1	0.14934146273620622	-96.01466299759328	0.9999999999999999	71.95416629909478	C19H20O5	[M + H]+	JGRVFRVVBCRBMP	InChI=1S/C19H20O5/c1-21-14-7-10-17(22-2)15(12-14)16(20)8-5-13-6-9-18(23-3)19(11-13)24-4/h5-12H,1-4H3	1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one	COC1=CC(=C(C=C1)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC	3.5999999	3849734;5939551	COCONUT:(CNP0353060);PubChem:(3849734 5939551);SuperNatural:(SN00006800);ZINC bio:(ZINC04046439);additional;Training Set;PubMed	3694658	329.13913	388.2159375	3192_sirius_3285	3285
-7209	1	1	1	1	0.14931718804396235	-57.20489621186833	0.9994974874371858	191.2231925534872	C40H54O3	[M + H]+	YECXHLPYMXGEBI	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3	Adonixanthin	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	10.6000004	10303746;16061189;101920281;102523281	COCONUT:(CNP0175597);Natural Products:(UNPD104624 UNPD111022);PubChem:(10303746 16061189 101920281 102523281);SuperNatural:(SN00236355 SN00270562);CHEBI:(80217);PubChem class - bio and metabolites;MeSH:(16061189);KEGG:(C15968);Plantcyc:(CPD-7852);PubMed;Biocyc:(CPD-7852)	20089190	583.4152	1015.7258428001403	12891_sirius_13905	13905
-7210	1	1	1	1	0.14928866201501895	-199.36552191422456	0.9999999999999999	62.95505767970338	C25H34O14	[M + H3N + H]+	JPYBMONFRHSCPI	InChI=1S/C25H34O14/c1-11(26)33-10-18-20(35-13(3)28)21(36-14(4)29)22(37-15(5)30)24(38-18)39-23-19-16(7-8-32-23)17(34-12(2)27)9-25(19,6)31/h7-8,16-24,31H,9-10H2,1-6H3	null	CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(CC3(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	-0.159060955	""	COCONUT:(CNP0232398);Natural Products:(UNPD4908);SuperNatural:(SN00385060)	3178496	576.22999	360.60249999999996	2886_sirius_2971	2971
-7211	1	1	1	1	0.149262242964608	-422.80195063861333	0.9999999999999999	69.84081223082364	C29H36N2O6	[M + H]+	AJFIQMOTCUBOCY	InChI=1S/C29H36N2O6/c1-19(6-12-23-27(35-4)20(2)24-18-37-29(33)26(24)28(23)36-5)7-13-25(32)31-16-14-30(15-17-31)21-8-10-22(34-3)11-9-21/h6,8-11H,7,12-18H2,1-5H3	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)N3CCN(CC3)C4=CC=C(C=C4)OC)OC	4.5	52905478;71963756	COCONUT:(CNP0398555);PubChem:(52905478 71963756);SuperNatural:(SN00105207);ZINC bio:(ZINC62001694)	3153922	509.26532	723.84078125	8981_sirius_9592	9592
-7212	1	1	1	2	0.14925271034978896	-326.26286813122675	0.9854271356783921	37.511756664498755	C27H26N2O5	[M + H]+	FOUDLWAHEGSUMQ	InChI=1S/C27H26N2O5/c1-31-23-13-18-10-11-28-22(20(18)15-25(23)33-3)12-19-14-24(32-2)26(34-4)16-21(19)29-27(30)17-8-6-5-7-9-17/h5-11,13-16H,12H2,1-4H3,(H,29,30)	N-{2-[(6,7-dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}benzamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)C4=CC=CC=C4)OC)OC)OC	4.80000019	992702	COCONUT:(CNP0183071);PubChem:(992702);SuperNatural:(SN00048222);ZINC bio:(ZINC00645825)	3153922	459.19223	624.17625	6909_sirius_7305	7305
-7213	1	1	1	1	0.14924295147560354	-69.95909798708155	0.9999999999999999	135.02992265835755	C15H22O4	[M + H]+	WSMKPZGGGQUUQW	InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3	4alpha,10alpha-Dihydroxy-1beta(H),5beta(H)-guai-11(13)-en-8alpha,12-olide	CC1(CCC2C1CC3C(CC2(C)O)OC(=O)C3=C)O	1.20000005	636769;10730473;11140059;15275589;15275590;15275591;22297379;60198108	COCONUT:(CNP0108622);Natural Products:(UNPD69158 UNPD101881 UNPD137825 UNPD210262 UNPD126607 UNPD131239 UNPD100866 UNPD87172);PubChem:(636769 10730473 11140059 15275589 15275590 15275591 22297379 60198108);SuperNatural:(SN00323939 SN00310718 SN00304864 SN00376429 SN00278207 SN00368731 SN00289180)	3178498	267.15921	265.57124999999996	1530_sirius_1569	1569
-7214	1	1	3	3	0.1492199060508929	-59.6986974057116	0.9999999999999999	61.091661190348916	C22H26O7	[M - H4O2 + H]+	HOCAAINDJYNCFZ	InChI=1S/C22H26O7/c1-24-16-6-5-12(7-17(16)25-2)21-14-10-29-22(15(14)11-28-21)13-8-18(26-3)20(23)19(9-13)27-4/h5-9,14-15,21-23H,10-11H2,1-4H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC)OC	2.75541711	""	COCONUT:(CNP0270766);Natural Products:(UNPD143429);SuperNatural:(SN00283706)	3178496	367.15458	555.9171875	5581_sirius_5853	5853
-7215	1	6	1	8	0.1491990065700298	-523.4053759785095	0.04773869346733668	36.71112302314969	C29H38N4O9	[M + Na]+	PHDMSNZRDFPYNQ	InChI=1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)	(S)-4-({4-[1-(Ethoxycarbonyl)-1-methylethoxy]-7-methyl-2-quinolyl} Carbamoyl)-5-[4-(ethoxycarbonyl) piperazin-1-yl]-5-oxopentanoic acid	CCOC(=O)C(C)(C)OC1=CC(=NC2=C1C=CC(=C2)C)C(=O)NC(CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC	2.5	16681707;16742528	MeSH:(16681707);PubChem:(16681707 16742528);PubMed;PubChem class - bio and metabolites	16777286	609.25409	326.49375	2446_sirius_2518	2518
-7216	1	1	1	2	0.14918099400527032	-290.64512196397686	0.9793969849246232	30.410338870542187	C33H42O11	[M + Na]+	IUWWEQJUGXSBMF	InChI=1S/C33H42O11/c1-16-22(37)14-24(38)32(8)26(16)28(43-20(5)36)33(40)15-23(41-18(3)34)17(2)25(31(33,6)7)27(42-19(4)35)29(32)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3	null	CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)O)O)C)OC(=O)C4=CC=CC=C4)OC(=O)C	1.60000002	5321264	PubChem:(5321264);COCONUT:(CNP0239040)	2097154	637.26291	556.9300000000001	5592_sirius_5864	5864
-7217	1	1	1	1	0.1491684891017122	-192.61872105252823	0.9999999999999999	95.53167361470008	C9H18N4O5	[M + H]+	MPRCMYPYLFTLPR	InChI=1S/C9H18N4O5/c10-9(11)13-3-1-5(14)7(8(17)18)12-4-2-6(15)16/h5,7,12,14H,1-4H2,(H,15,16)(H,17,18)(H4,10,11,13)	null	C(CN=C(N)N)C(C(C(=O)O)NCCC(=O)O)O	-5.19999981	54084783;76099038	COCONUT:(CNP0275985);Natural Products:(UNPD14714);PubChem:(54084783 76099038);SuperNatural:(SN00260753);KEGG Mine	8593113090	263.13641	471.91	4164_sirius_4311	4311
-7218	1	1	1	1	0.14905619629638778	-301.2476989828465	0.9984924623115576	21.271368674849626	C27H35NO5	[M + Na]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	476.24101	838.995625	10409_sirius_11152	11152
-7219	1	1	1	1	0.14900696163669638	-235.02991997749496	0.0	33.138106790605235	C21H34N6O4	[M + H]+	DPWOYNQWSJVSQP	InChI=1S/C21H34N6O4/c1-13(2)17(20(30)31-3)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17H,7,10-12,22H2,1-3H3,(H,26,28)(H,27,29)(H4,23,24,25)	null	CC(C)C(C(=O)OC)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)N	0.546064198	39377922;39377924;42648992	COCONUT:(CNP0264948 CNP0382531);PubChem:(39377922 39377924 42648992);SuperNatural:(SN00098903 SN00098904);ZINC bio:(ZINC32124119 ZINC32124120)	3153922	435.27048	928.2550000000001	11701_sirius_12554	12554
-7220	1	1	1	1	0.14897594429705882	-124.25702487580858	0.9999999999999999	48.821791361808906	C17H17NO3	[M + H]+	DTEQKVYORJRXBL	InChI=1S/C17H17NO3/c1-13(19)21-16-9-7-15(8-10-16)17(20)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)	Oprea1_485389	CC(=O)OC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2	2.9000001	743751	PubChem:(743751);PubMed;CHEBI:(116461)	98	284.12882	431.73125	3627_sirius_3744	3744
-7221	1	1	1	1	0.14895066593060716	-298.5872538156345	0.9989949748743718	45.97558800979638	C34H42O13	[M + H]+	VVDRDLMZLNTLEB	InChI=1S/C34H42O13/c1-16(2)10-25(38)46-29-27(30(40)41)28(17(3)34(42)22(36)11-20(33(29,34)7)19-8-9-43-14-19)32(6)21-12-24(37)44-15-31(21,5)47-26(39)13-23(32)45-18(4)35/h8-9,14,16,20-21,23,27-29,42H,3,10-13,15H2,1-2,4-7H3,(H,40,41)	null	CC(C)CC(=O)OC1C(C(C(=C)C2(C1(C(CC2=O)C3=COC=C3)C)O)C4(C5CC(=O)OCC5(OC(=O)CC4OC(=O)C)C)C)C(=O)O	2.02545166	""	COCONUT:(CNP0204533);Natural Products:(UNPD51753);SuperNatural:(SN00266121)	3178496	659.27189	712.4083246183395	8747_sirius_9329	9329
-7222	1	1	1	1	0.14883121154010565	-55.16056288958278	0.9999999999999999	160.56354131976323	C40H54O4	[M + H]+	DNKQGUYVWUAYIE	InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3	3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	9.5	14056456;101024995;131752890;131841604	HMDB:(40656);SuperNatural:(SN00397070);MeSH:(101024995 131752890);Plantcyc:(CPD-20426);PubMed;COCONUT:(CNP0179647);KNApSAcK:(23021);Natural Products:(UNPD128350);PubChem:(14056456 101024995 131752890 131841604);PubChem class - bio and metabolites;Biocyc:(CPD-20426);KEGG Mine	8610023518	599.41008	979.4846474218368	12465_sirius_13411	13411
-7223	1	1	1	1	0.14882380253611524	-388.2483056372486	0.9999999999999999	30.94037972378581	C26H35NO4	[M + Na]+	APMMVXSVJLZZRR	InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3	Diproteverina	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC	5.5	50463	MeSH:(50463);PubChem:(50463);PubMed	70	448.24633	834.215625	10348_sirius_11086	11086
-7224	1	1	1	1	0.14880522115014141	-580.5262587494545	0.23165829145728645	46.95045114048976	C27H33N7O9	[M + H]+	QNZKJNRJNNXADJ	InChI=1S/C27H33N7O9/c35-19-4-1-10-32(25(19)41)16-22(38)28-7-13-31(14-8-29-23(39)17-33-11-2-5-20(36)26(33)42)15-9-30-24(40)18-34-12-3-6-21(37)27(34)43/h1-6,10-12,35-37H,7-9,13-18H2,(H,28,38)(H,29,39)(H,30,40)	1(2H)-Pyridineacetamide, N,N'',N''''-(nitrilotri-2,1-ethanediyl)tris(3-hydroxy-2-oxo-	C1=CN(C(=O)C(=C1)O)CC(=O)NCCN(CCNC(=O)CN2C=CC=C(C2=O)O)CCNC(=O)CN3C=CC=C(C3=O)O	-1.60000002	3086455	MeSH:(3086455);PubChem:(3086455);PubMed	70	600.24082	607.315	6540_sirius_6900	6900
-7225	1	1	1	1	0.14875473239359013	-1.9984039304282966	0.9999999999999999	138.31870718845866	C39H66O5	[M + H]+	JLNOLJTYJZCGLK	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3	Diacylglycerol(18:3n3/18:2n6)	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	53478148;134741399;135370343	COCONUT:(CNP0084448);HMDB:(7306);PubChem:(53478148 134741399 135370343);SuperNatural:(SN00217141);YMDB Mine;CHEBI:(89262);PubChem class - bio and metabolites	34379661354	615.49929	835.5999524396655	10359_sirius_11097	11097
-7226	1	1	1	1	0.14873773180089608	-39.49179411934081	0.9999999999999999	141.4645490846128	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17986	829.608241662979	10294_sirius_11030	11030
-7227	1	1	1	1	0.14873135548963717	-249.43493271532972	0.9999999999999999	57.268899273796016	C14H14N2O4	[M + H]+	OHZHMFHUDGVZSK	InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19)	2-[(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)methyl]benzoate	CC1=CC(=O)N(C(=O)N1CC2=CC=CC=C2C(=O)O)C	0.800000012	1505523;7305452	COCONUT:(CNP0064285);Training Set;PubChem:(1505523 7305452)	2113538	275.10291	560.24625	5654_sirius_5931	5931
-7228	1	1	1	1	0.14872477868326664	-210.1991204388929	0.9999999999999999	53.35862255793751	C25H32O8	[M + Na]+	DRDZHMFYPWLHJH	InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3	(3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane	CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)OC)OC(=O)C	4.4000001	643557;5319377;14889278	COCONUT:(CNP0402510);Natural Products:(UNPD148633 UNPD9179);PubChem:(643557 5319377 14889278);SuperNatural:(SN00158292 SN00158291);PubMed	3178562	483.19922	924.73	11629_sirius_12478	12478
-7229	1	1	1	1	0.14870616254886238	-105.25882544332521	0.9999999999999999	64.75673400849308	C30H32O18	[M + H]+	XAUWJGQEHRUDEM	InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1	Pelargonidin 3-glucoside-5-(6''''''-malonylglucoside)	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-0.535389245	44256644;74976879;101930173	COCONUT:(CNP0076828);HMDB:(125093);KNApSAcK:(6764);Natural Products:(UNPD44707);PubChem:(44256644 74976879 101930173);SuperNatural:(SN00255976);PubChem class - bio and metabolites	19955738	681.1664	296.6901953125	1991_sirius_2043	2043
-7230	1	1	3	3	0.14868270981179238	-81.67831662069656	0.9999999999999999	123.78629849272268	C13H22O4	[M - H4O2 + H]+	NIXDINZDFZJZHG	InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11(13(16)17)9-10-12(14)15/h9H,2-8,10H2,1H3,(H,14,15)(H,16,17)	null	CCCCCCCCC(=CCC(=O)O)C(=O)O	3.79999995	71694435;121299780	COCONUT:(CNP0188501 CNP0296463);PubChem:(71694435 121299780);SuperNatural:(SN00041733);ZINC bio:(ZINC72320176);additional;Training Set	3694594	207.13852	253.29125	1366_sirius_1400	1400
-7231	1	1	1	3	0.1486628953016423	-406.051909237745	0.04522613065326633	17.8243365163285	C38H40N2O10	[M + Na]+	IFNFMIMLJKQPGW	InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)	null	COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O	4.80000019	45360150;46888126	COCONUT:(CNP0325633);Natural Products:(UNPD102553 UNPD229819 UNPD71250);PubChem:(45360150 46888126);SuperNatural:(SN00224320 SN00039494);ZINC bio:(ZINC49785822);additional;Training Set;PubMed	3727426	707.25786	432.88738753914834	3641_sirius_3758	3758
-7232	1	1	1	1	0.148659557035843	-137.06673419535522	0.9999999999999999	82.94862089701559	C20H23NO5	[M + H]+	NDWMTKYDUPKTPL	InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)	(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)O	3.27088833	11428275	COCONUT:(CNP0110955);HMDB:(135472);Natural Products:(UNPD32754);PubChem:(11428275);SuperNatural:(SN00389488)	3178506	358.16544	494.57	4479_sirius_4648	4648
-7233	1	1	1	1	0.14864348259050114	-119.86662476414655	0.9999999999999999	175.27046872009478	C23H30O8	[M - H2O + H]+	QHYPOKHWZKVCEW	InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3	2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC	2.79999995	14018328;131753104	COCONUT:(CNP0196275);HMDB:(41311);KNApSAcK:(24158);Natural Products:(UNPD64086 UNPD96021);PubChem:(14018328 131753104);SuperNatural:(SN00313626 SN00319960);PubChem class - bio and metabolites	19955738	417.19167	626.0215959262848	6969_sirius_7373	7373
-7234	1	1	1	1	0.14863263584303754	-385.86475537544857	0.9999999999999999	60.0101321393256	C18H27NO8	[M + H]+	FEMZDTCUQKSHTJ	InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3	null	CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CO)O)C	-0.839184821	""	COCONUT:(CNP0055488);Natural Products:(UNPD90858);SuperNatural:(SN00228527)	3178496	386.18175	301.79625	2078_sirius_2135	2135
-7235	1	1	1	1	0.1486024124480895	-311.4208033707591	0.9969849246231155	16.470733281322524	C16H19NO7	[M - H2O + Na]+	HAKWNFAAZYTBIV	InChI=1S/C16H19NO7/c1-9(18)17-16(4,15(21)22)8-12-5-6-13(23-10(2)19)14(7-12)24-11(3)20/h5-7H,8H2,1-4H3,(H,17,18)(H,21,22)	N-Acetyl-3,4-bis(acetyloxy)-2-methylphenylalanine	CC(=O)NC(C)(CC1=CC(=C(C=C1)OC(=O)C)OC(=O)C)C(=O)O	0.800000012	579796;7057650;7057651;7057652;7057653	COCONUT:(CNP0145575);PubChem:(579796 7057650 7057651 7057652 7057653);SuperNatural:(SN00128123 SN00128124);ZINC bio:(ZINC03852309 ZINC03852310)	3153922	342.09519	441.67466972351076	3783_sirius_3904	3904
-7236	1	1	1	1	0.1485020627056504	-143.0589268853332	0.9974874371859296	29.76118181618393	C23H30O7	[M + Na]+	TZDZTWKCXMIGJR	InChI=1S/C23H30O7/c1-14(8-17-11-21(28-4)23(26)22(12-17)29-5)18(13-30-15(2)24)9-16-6-7-19(25)20(10-16)27-3/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3	(2S,3R)-4-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-3-methoxybenzyl)-3-methylbutyl acetate	CC(CC1=CC(=C(C(=C1)OC)O)OC)C(CC2=CC(=C(C=C2)O)OC)COC(=O)C	4.30000019	53359578	COCONUT:(CNP0252843);Natural Products:(UNPD202046);PubChem:(53359578);PubMed;CHEBI:(68163)	2130018	441.18928	725.7462499999999	9006_sirius_9619	9619
-7237	1	2	1	3	0.14843169443571833	-131.04367684319354	0.3366834170854271	4.3667386142134745	C9H18N6O6	[M + Na]+	YGCOKJWKWLYHTG	InChI=1S/C9H18N6O6/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21/h16-21H,1-6H2	Cealysin	C(N(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO)O	-2.20000005	62361	NORMAN:(NS00008584);MeSH:(62361);PubChem class - safety and toxic;PubChem:(62361)	67371014	329.11947	516.815625	4803_sirius_5004	5004
-7238	1	1	1	1	0.1483815157291452	-177.83759768938742	0.9999999999999999	116.31351250189165	C19H26O11	[M + H3N + H]+	ZGENOXMVMATRDW	InChI=1S/C19H26O11/c1-27-13-6-10(2-4-12(13)22)3-5-15(23)28-8-11(21)9-29-19-18(26)17(25)16(24)14(7-20)30-19/h2-6,11,14,16-22,24-26H,7-9H2,1H3	[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O	-1.10000002	14284479;58811305;91313867	COCONUT:(CNP0178474);Natural Products:(UNPD82061 UNPD168878);PubChem:(14284479 58811305 91313867);SuperNatural:(SN00398621 SN00328106)	3178498	448.18239	229.68874999999997	1117_sirius_1147	1147
-7239	1	1	1	1	0.14835343050208236	-109.65621364056986	0.9999999999999999	66.13440953465992	C30H32O18	[M + H]+	BISLCTUMMICQQR	InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)29(47-18)45-16-6-13(33)5-15-14(16)7-17(28(44-15)11-1-3-12(32)4-2-11)46-30-27(42)25(40)23(38)19(48-30)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1	Pelargonidin 3-(6''''-malonylglucoside)-5-glucoside	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O	-0.535389245	44256643;101698685	PubChem:(44256643 101698685);KNApSAcK:(6763)	18	681.16674	306.321875	2168_sirius_2225	2225
-7240	1	1	1	4	0.14826155281255585	-63.40989849213847	0.8311557788944725	14.024413274494254	C19H22O4	[M + Na]+	IMUPQGLYMLQRFJ	InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-15-11-17(20)16-7-8-19(21)23-18(16)12-15/h5,7-9,11-12,20H,4,6,10H2,1-3H3	null	CC(=CCCC(=CCOC1=CC(=C2C=CC(=O)OC2=C1)O)C)C	4.60458803	""	COCONUT:(CNP0114167);Natural Products:(UNPD183046)	2129920	337.14154	739.7246875000001	9221_sirius_9854	9854
-7241	1	1	1	1	0.14825093297884326	-182.19079584863724	0.9999999999999999	82.1212651417239	C14H25NO2S	[M + H]+	HYDKTIAWESXLEF	InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)	2-Decenoic-nacs	CCCCCCCC=CC(=O)SCCNC(=O)C	3.9000001	3082094;6168549;5288022	COCONUT:(CNP0095214);MeSH:(6168549);PubChem:(3082094 6168549 5288022);PubMed;PubChem class - bio and metabolites	18874438	272.16849	527.35875	4992_sirius_5202	5202
-7242	1	2	1	2	0.14824888977402448	-598.0567007278253	0.9899497487437185	162.63887567426187	C40H57NO9	[M + H]+	PSRMJDMRZICBJX	InChI=1S/C40H57NO9/c1-22(2)9-10-29-35(46)40(49)31(37(21-43)14-11-26(44)19-38(29,37)47)12-13-36(3)33-25(18-39(36,40)48)15-27(34-28(33)17-32(45)50-34)30(41-4)16-23-7-5-6-8-24(23)20-42/h5-8,17,21-22,25-27,29-31,33-35,41-42,44,46-49H,9-16,18-20H2,1-4H3/p+1	null	CC(C)CCC1C(C2(C(CCC3(C2(CC4C3C5=CC(=O)OC5C(C4)C(CC6=CC=CC=C6CO)[NH2+]C)O)C)C7(C1(CC(CC7)O)O)C=O)O)O	0.0	""	COCONUT:(CNP0082952 CNP0421399);SuperNatural:(SN00168802)	3145728	696.41164	918.691875	11496_sirius_12328	12328
-7243	1	1	1	1	0.14824278742652588	-215.63220637722088	0.9999999999999999	43.00264863599393	C16H21NO2	[M + H]+	UYODDCKMZFCTPB	InChI=1S/C16H21NO2/c1-2-12-19-15-11-7-6-10-14(15)16(18)17-13-8-4-3-5-9-13/h2,6-7,10-11,13H,1,3-5,8-9,12H2,(H,17,18)	o-Allyloxy-N-cyclohexylbenzamide	C=CCOC1=CC=CC=C1C(=O)NC2CCCCC2	3.5999999	45051	PubChem:(45051);PubChem class - safety and toxic	67108866	260.16472	609.3058642578126	6602_sirius_6970	6970
-7244	1	1	1	1	0.14823825381016068	-156.84403678775547	0.9999999999999999	29.873572824710873	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32163	885.3287500000001	11025_sirius_11807	11807
-7245	1	3	1	4	0.14819661627853928	-524.0562911751987	0.05979899497487437	95.52840053930763	C35H48N8O5	[M + H]+	AJKCGJBCKYHKJC	InChI=1S/C35H48N8O5/c1-4-12-22(21-44)39-31(45)29(19-11-20-38-35(36)37)42-32(46)27(13-5-2)41-33(47)28(14-6-3)43-34(48)30-23-15-7-9-17-25(23)40-26-18-10-8-16-24(26)30/h7-10,15-18,21-22,27-29H,4-6,11-14,19-20H2,1-3H3,(H,39,45)(H,41,47)(H,42,46)(H,43,48)(H4,36,37,38)	N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]acridine-9-carboxamide	CCCC(C=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC)NC(=O)C(CCC)NC(=O)C1=C2C=CC=CC2=NC3=CC=CC=C31	3.4000001	445767	PubChem:(445767);PubChem class - bio and metabolites	16777218	661.3854	843.9975	10474_sirius_11217	11217
-7246	1	1	1	1	0.14819358418846476	-170.9856375694443	0.9999999999999999	52.47271378276501	C15H21NO4	[M + H]+	HAPARALUXLTLFO	InChI=1S/C15H21NO4/c1-2-3-4-11-20-13-7-5-12(6-8-13)15(19)16-10-9-14(17)18/h5-8H,2-4,9-11H2,1H3,(H,16,19)(H,17,18)	3-[(4-pentoxybenzoyl)amino]propanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)O	2.5	1753809;1753810	COCONUT:(CNP0028971 CNP0246934);PubChem:(1753809 1753810);SuperNatural:(SN00053982);ZINC bio:(ZINC02097654)	3153922	280.15497	523.579375	4921_sirius_5127	5127
-7247	1	1	1	1	0.14819021264235918	-26.83000319565978	0.9999999999999999	93.41894248164523	C16H32O2	[M + H]+	JMOLZNNXZPAGBH	InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)	2-hexyldecanoate	CCCCCCCCC(CCCCCC)C(=O)O	6.07962704	32912;22386383;76955856;76955858	NORMAN:(NS00013743);COCONUT:(CNP0352055);PubChem:(32912 22386383 76955856 76955858);CHEBI:(135056);additional;MeSH:(32912);PubChem class - safety and toxic;PubMed	69992550	257.2477	663.0643749999999	7646_sirius_8105	8105
-7248	1	2	1	2	0.14818038775576328	-262.43248184529295	0.02261306532663317	30.842397242120857	C21H19N5O3	[M + H]+	OCZILTOERPUAEB	InChI=1S/C21H19N5O3/c27-19(24-15-6-2-1-3-7-15)12-18-25-21(29-26-18)20(28)22-11-10-14-13-23-17-9-5-4-8-16(14)17/h1-9,13,23H,10-12H2,(H,22,28)(H,24,27)	null	C1=CC=C(C=C1)NC(=O)CC2=NOC(=N2)C(=O)NCCC3=CNC4=CC=CC=C43	2.5999999	39378370	COCONUT:(CNP0213415);PubChem:(39378370);ZINC bio:(ZINC32124468)	2105346	390.15578	217.58088500976564	984_sirius_1011	1011
-7249	1	1	1	1	0.1481476632167243	-281.4903610084468	0.9999999999999999	14.89876713887512	C24H33NO4	[M + Na]+	YLFGZUCQMWBMAT	InChI=1S/C24H33NO4/c1-29-23-15-11-20(12-16-23)10-13-21(26)8-4-2-3-5-9-22(27)14-17-24(28)25-18-6-7-19-25/h2-5,8-9,11-12,15-16,21-22,26-27H,6-7,10,13-14,17-19H2,1H3	(5E,7Z,9E)-4,11-dihydroxy-13-(4-methoxyphenyl)-1-pyrrolidin-1-yltrideca-5,7,9-trien-1-one	COC1=CC=C(C=C1)CCC(C=CC=CC=CC(CCC(=O)N2CCCC2)O)O	3.0999999	128516;6438987;14130374	MeSH:(6438987);PubChem:(128516 6438987 14130374);PubMed	70	422.23083	783.4139404296875	9787_sirius_10477	10477
-7250	1	1	1	1	0.14810054632375189	-387.4553923248933	0.9999999999999999	63.77397012710289	C32H40N2O4	[M + H]+	HNZFVHXWPXLMKY	InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-27-16-17-28(32(36)38-21-11-19-34(7-3)8-4)25-12-9-13-26(30(25)27)29(24)22-23/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3	27086-86-8 (di-hydrochloride)	CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)C3=C4C2=CC=CC4=C(C=C3)C(=O)OCCCN(CC)CC	6.5	125112	MeSH:(125112);PubChem:(125112);PubMed	70	517.30652	613.466796875	6690_sirius_7065	7065
-7251	1	1	1	1	0.14802314553574786	-163.9321457273825	0.020100502512562814	57.06687050035612	C14H17NO9	[M + H]+	OUSLYTBGQGKTME	InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2	DIBOA beta-D-glucoside	C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O	-1.60000002	5316752;10925943;25242213;56776260;58114415;66840962;133562231	HMDB:(33734);SuperNatural:(SN00375173 SN00037421 SN00231192 SN00270903);ZINC bio:(ZINC30729629);additional;MeSH:(58114415);Plantcyc:(CPD-13811);PubMed;COCONUT:(CNP0204328);Natural Products:(UNPD100389 UNPD31348 UNPD65037 UNPD83054);PubChem:(5316752 10925943 25242213 56776260 58114415 66840962 133562231);CHEBI:(80091 63670);PubChem class - bio and metabolites;KEGG:(C15772);Training Set;Biocyc:(CPD-13811)	20638062	344.09787	75.4675	457_sirius_467	467
-7252	1	1	3	3	0.1479277976127987	-115.83184024519214	0.9999999999999999	100.36625684479783	C14H18O4	[M - H2O + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	233.11754	369.9475	2999_sirius_3087	3087
-7253	1	1	1	1	0.14792665461149812	-422.8910354823113	0.9979899497487437	39.04530783980703	C32H36N2O7	[M + H]+	DBHQQURTCIJTMF	InChI=1S/C32H36N2O7/c1-19-21(3)40-27-18-28-25(17-24(19)27)20(2)23(32(39)41-28)13-14-29(35)33-15-9-5-8-12-30(36)34-26(31(37)38)16-22-10-6-4-7-11-22/h4,6-7,10-11,17-18,26H,5,8-9,12-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)	(2S)-3-phenyl-2-[6-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]hexanoylamino]propanoic acid	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCCCCC(=O)NC(CC4=CC=CC=C4)C(=O)O)C)C	4.4000001	16405945	COCONUT:(CNP0041799 CNP0390744);PubChem:(16405945);SuperNatural:(SN00110928);ZINC bio:(ZINC70706333)	3153922	561.26006	590.880625	6267_sirius_6608	6608
-7254	1	1	1	1	0.1479045712873126	-203.0872659045005	0.9999999999999999	140.6224702653454	C21H23NO4	[M + H]+	WQTCGTKIOCEKIR	InChI=1S/C21H23NO4/c1-24-19-11-16-5-7-22(13-17(16)12-20(19)25-2)21(23)10-14-3-4-15-6-8-26-18(15)9-14/h3-4,9,11-12H,5-8,10,13H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)C(=O)CC3=CC4=C(CCO4)C=C3)OC	2.79999995	71755187	COCONUT:(CNP0325535);PubChem:(71755187);SuperNatural:(SN00116081)	3145730	354.17049	699.86109375	8447_sirius_9006	9006
-7255	1	1	1	1	0.1477970751242898	-387.5004344971947	0.9999999999999999	71.2828424627588	C25H35NO4	[M + H]+	FMVXJSPIXBVJDR	InChI=1S/C25H35NO4/c1-4-5-6-7-8-9-10-14-17-24(27)29-20(2)21(3)30-25(28)23(19-26)18-22-15-12-11-13-16-22/h11-13,15-16,18,20-21H,4-10,14,17H2,1-3H3	3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl undecanoate	CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)C(=CC1=CC=CC=C1)C#N	7.5	3068944;6448216	PubChem:(3068944 6448216);PubChem class - safety and toxic	67108866	414.26468	826.9625	10266_sirius_11000	11000
-7256	1	1	1	1	0.14778663928290764	-242.71168682350074	0.0	52.44082689066296	C18H21N3O3	[M + H]+	KTMLPHTWWLQKPI	InChI=1S/C18H21N3O3/c1-2-3-4-8-18(22)20-16-10-9-14(17(13-16)21(23)24)12-15-7-5-6-11-19-15/h5-7,9-11,13H,2-4,8,12H2,1H3,(H,20,22)	alpha-(p-Hexanoylamino-o-nitrobenzyl)pyridine	CCCCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]	3.70000005	3047324	PubChem:(3047324);PubChem class - safety and toxic	67108866	328.16615	73.7775	405_sirius_413	413
-7257	1	1	1	1	0.14776574244792168	-280.5833093728286	0.9999999999999999	40.038243786423024	C23H32O12	[M + Na]+	GKMJBKTWUROSQB	InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3	null	CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.60677135	""	COCONUT:(CNP0240781);Natural Products:(UNPD127913 UNPD138370)	2129920	523.1791	404.208515625	3383_sirius_3494	3494
-7258	1	1	1	1	0.14772867957229785	-233.302023163445	0.9999999999999999	20.913083513403716	C15H17NO3	[M + Na]+	GBTFLQPUSKDFPL	InChI=1S/C15H17NO3/c1-11-8-14(18-2)6-7-15(11)19-10-13-5-3-4-12(9-17)16-13/h3-8,17H,9-10H2,1-2H3	null	CC1=C(C=CC(=C1)OC)OCC2=CC=CC(=N2)CO	1.79999995	137349432	PubChem:(137349432);PubChem class - bio and metabolites	16777218	282.11058	471.597378540039	4156_sirius_4302	4302
-7259	1	1	1	1	0.14772445811004953	-347.6536613270948	0.9989949748743718	29.674841076432394	C33H48N2O4	[M + Na]+	YBICVHNYEUSAJL	InChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(36)35-34-27-28-19-18-20-31(26-28)39-33(37)29-22-24-30(38-2)25-23-29/h18-20,22-27H,3-17,21H2,1-2H3,(H,35,36)	3-(octadecanoylcarbonohydrazonoyl)phenyl 4-methoxybenzoate	CCCCCCCCCCCCCCCCCC(=O)NN=CC1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)OC	11.0	3848758;5939311;9638806	PubChem:(3848758 5939311 9638806);PubChem class - safety and toxic	67108866	559.35127	691.1537283325194	8306_sirius_8853	8853
-7260	1	1	1	1	0.1476904807215975	-540.9854836054604	0.9969849246231155	30.332626540896268	C37H58N2O4	[M + H]+	KJEKRODBOPOEGG	InChI=1S/C37H58N2O4/c1-34(2,3)26-20-24(21-27(32(26)42)35(4,5)6)14-16-30(40)38-18-13-19-39-31(41)17-15-25-22-28(36(7,8)9)33(43)29(23-25)37(10,11)12/h20-23,42-43H,13-19H2,1-12H3,(H,38,40)(H,39,41)	N,N''-Trimethylenebis(3-(4-hydroxy-3,5-di-tert-butylphenyl)propionamide)	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	9.0	112321	NORMAN:(NS00036966);PubChem class - food;PubChem:(112321)	134479874	595.44778	786.94	9829_sirius_10523	10523
-7261	1	5	2	2	0.1476477896471347	-203.72506921402982	0.9999999999999999	149.1404392653559	C41H58O6	[M - H2O + H]+	CKJRTXBDGMBSDZ	InChI=1S/C41H58O6/c1-24-16-19-41(36(44)45)21-20-39(7)28(34(41)26(24)3)13-14-32-38(6)23-29(42)35(37(4,5)31(38)17-18-40(32,39)8)47-33(43)15-12-27-11-10-25(2)30(22-27)46-9/h10-13,15,22,24,26,29,31-32,34-35,42H,14,16-21,23H2,1-9H3,(H,44,45)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)C)OC)O)C)C)C2C1C)C)C(=O)O	8.96213818	""	COCONUT:(CNP0129026);Natural Products:(UNPD210196)	2129920	629.42027	995.7219500067151	12696_sirius_13692	13692
-7262	1	1	1	1	0.14761915442633236	-333.22425546566103	0.0	24.80303095663593	C33H48N2O4	[M + H]+	YBICVHNYEUSAJL	InChI=1S/C33H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(36)35-34-27-28-19-18-20-31(26-28)39-33(37)29-22-24-30(38-2)25-23-29/h18-20,22-27H,3-17,21H2,1-2H3,(H,35,36)	3-(octadecanoylcarbonohydrazonoyl)phenyl 4-methoxybenzoate	CCCCCCCCCCCCCCCCCC(=O)NN=CC1=CC(=CC=C1)OC(=O)C2=CC=C(C=C2)OC	11.0	3848758;5939311;9638806	PubChem:(3848758 5939311 9638806);PubChem class - safety and toxic	67108866	537.36889	691.1198705482483	8304_sirius_8851	8851
-7263	1	1	2	2	0.14756446556542863	-47.14288959388014	0.9999999999999999	96.32386417479404	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41511	900.53375	11242_sirius_12045	12045
-7264	1	1	1	1	0.147560925193327	-239.82094876585558	0.9999999999999999	72.40612633097935	C22H26N2O3	[M + H]+	MUKYCMGVQOTIGH	InChI=1S/C22H26N2O3/c1-26-20-11-17-8-10-24(14-19(17)12-21(20)27-2)22(25)15-23-9-7-16-5-3-4-6-18(16)13-23/h3-6,11-12H,7-10,13-15H2,1-2H3	2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone	COC1=C(C=C2CN(CCC2=C1)C(=O)CN3CCC4=CC=CC=C4C3)OC	2.79999995	4868940;7096634	COCONUT:(CNP0389717);PubChem:(4868940 7096634);SuperNatural:(SN00100450);ZINC bio:(ZINC35807710)	3153922	367.2021	316.7975	2298_sirius_2364	2364
-7265	1	1	1	1	0.1475353172025642	-517.8677772441064	0.3030150753768845	27.662529940320876	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41088	956.33890625	12130_sirius_13031	13031
-7266	1	1	1	1	0.1474946386411369	-434.512974981222	0.9999999999999999	65.92518521034489	C32H38N2O7	[M + H]+	RWDYGPPLOFBEFT	InChI=1S/C32H38N2O7/c1-40-29-13-21(3-5-26(29)36)11-25(12-23-7-9-33-18-23)28(38)15-31(39)32(20-35,17-24-8-10-34-19-24)16-22-4-6-27(37)30(14-22)41-2/h3-10,13-14,18-19,25,28,33-38H,11-12,15-17,20H2,1-2H3	null	COC1=C(C=CC(=C1)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)(CC4=CNC=C4)CO)O)O	4.59924746	""	COCONUT:(CNP0089918)	2097152	563.2759	544.6174484252929	5356_sirius_5597	5597
-7267	1	1	1	1	0.14747768603663203	-485.398006549919	0.9999999999999999	43.96908457144407	C36H52N2O4	[M + H]+	PUYWNZLOAVHNOL	InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3	Palmitan hydroxymethylfenylbutazon	CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC	11.5	3039093	PubChem:(3039093);PubChem class - safety and toxic	67108866	577.40063	752.32982421875	9402_sirius_10053	10053
-7268	1	1	1	1	0.14747725573626924	-72.61871353644169	0.9688442211055277	12.229426610410608	C22H32O12	[M + Na]+	PQMJWECTMPFUNZ	InChI=1S/C22H32O12/c1-4-5-10-6-12(29-2)20(13(7-10)30-3)34-22-19(28)17(26)16(25)14(33-22)9-32-21-18(27)15(24)11(23)8-31-21/h4-7,11,14-19,21-28H,8-9H2,1-3H3	null	CC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC	-1.39999998	101847675	COCONUT:(CNP0179866);Natural Products:(UNPD126753);PubChem:(101847675);SuperNatural:(SN00401394)	3178498	511.17913	356.183125	2833_sirius_2917	2917
-7269	1	4	1	3	0.14744213268072326	-45.024871128629556	0.09246231155778895	174.23695015022534	C40H56O4	[M + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	601.42229	863.113125	10746_sirius_11515	11515
-7270	1	1	1	3	0.14737237449363663	-476.6452407053483	0.9663316582914574	80.53430946353069	C18H29N5O7	[M + Na]+	ZNGHQRPBUWYFHI	InChI=1S/C18H29N5O7/c19-13(16(25)26)3-1-10(5-12(24)2-4-14(20)17(27)28)7-23-8-11(22-9-23)6-15(21)18(29)30/h7-9,12-15,24H,1-6,19-21H2,(H,25,26)(H,27,28)(H,29,30)	Hydroxyaldol-histidine	C1=C(N=CN1C=C(CCC(C(=O)O)N)CC(CCC(C(=O)O)N)O)CC(C(=O)O)N	-8.80000019	194047;3037767	MeSH:(194047 3037767);PubChem:(194047 3037767);PubMed	70	450.19758	289.24	1849_sirius_1898	1898
-7271	1	1	1	2	0.14736131769209543	-314.09156243417084	0.9291457286432162	28.567609818193056	C13H24N6O5	[M + H]+	SGFKUZVEDUHGQY	InChI=1S/C13H24N6O5/c1-7(6-20)18-12(24)9(5-10(21)22)19-11(23)8(14)3-2-4-17-13(15)16/h6-9H,2-5,14H2,1H3,(H,18,24)(H,19,23)(H,21,22)(H4,15,16,17)	null	CC(C=O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N	-5.5999999	46870028	PubChem:(46870028);PubChem class - bio and metabolites	16777218	345.1893	261.85871093749995	1453_sirius_1491	1491
-7272	1	1	1	1	0.14732784177902025	-196.05758874542337	0.9999999999999999	43.343667463905675	C14H17NO2	[M + Na]+	PNOOWJWGNVEQPV	InChI=1S/C14H17NO2/c1-3-17-13(16)9-10-14(2,11-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3	ethyl 4-cyano-4-phenylpentanoate	CCOC(=O)CCC(C)(C#N)C1=CC=CC=C1	2.5	99001;92153535;92173414	NORMAN:(NS00044897);PubChem class - safety and toxic;PubChem:(99001 92153535 92173414)	67371010	254.11507	481.7658873939514	4275_sirius_4430	4430
-7273	1	1	1	1	0.147324717835245	-125.23896381175724	0.9999999999999999	46.86666026622622	C21H24O7	[M - H2O + H]+	FFSBZOPEPNMMNU	InChI=1S/C21H24O7/c1-25-18-12-15(7-8-16(18)24)21(27-3)20(13-23)28-17-9-6-14(5-4-10-22)11-19(17)26-2/h4-12,20-21,23-24H,13H2,1-3H3	null	COC1=C(C=CC(=C1)C=CC=O)OC(CO)C(C2=CC(=C(C=C2)O)OC)OC	2.0999999	49788702	COCONUT:(CNP0216626);Natural Products:(UNPD210961 UNPD71524);PubChem:(49788702);SuperNatural:(SN00399745);PubMed	3178562	371.14931	502.1723828125	4571_sirius_4751	4751
-7274	1	1	1	1	0.14731521653262705	-380.9268692521086	0.9999999999999999	30.067399615162188	C30H34N2O8	[M + Na]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	573.22182	568.4935125684738	5775_sirius_6066	6066
-7275	1	1	1	2	0.14730267179783066	-440.68961160485253	0.10251256281407037	60.480592340005295	C26H45N3O2	[M + H]+	QFBNAGXBPHDTHX	InChI=1S/C26H45N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)27-24(31)17-29-14-12-28(3)13-15-29/h18-23,30H,4-17H2,1-3H3,(H,27,31)	3-beta-Hydroxy-17-beta-((N-methylpiperazino)acetylamino)-5-alpha-androstane	CC12CCC(CC1CCC3C2CCC4(C3CCC4NC(=O)CN5CCN(CC5)C)C)O	3.53467131	3087513	PubChem:(3087513);PubChem class - safety and toxic	67108866	432.35942	997.0	12717_sirius_13713	13713
-7276	1	1	1	2	0.1472974403655011	-434.5074443943211	0.9879396984924624	39.07584163136531	C32H38N2O8	[M + Na]+	CVBMAZKKCSYWQR	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3	Canescin	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	4.26039219	8550;518697;12310903;11757905;53486464;92209257;92209258;92209259;92209260;123132536;131708179;134689651	HMDB:(15221);ZINC bio:(ZINC04097186);MeSH:(8550);PubMed;NORMAN:(NS00008754);COCONUT:(CNP0200666);KNApSAcK:(1712);Natural Products:(UNPD49359);PubChem:(8550 518697 12310903 11757905 53486464 92209257 92209258 92209259 92209260 123132536 131708179 134689651);CHEBI:(27478);PubChem class - bio and metabolites;KEGG:(C06541);PubChem class - safety and toxic;PubChem class - drug	119841150	601.25322	666.7350000000001	7741_sirius_8209	8209
-7277	1	1	1	1	0.1472651887879592	-625.6302123124093	5.025125628140704E-4	53.401391302392554	C37H40N4O8	[M + H]+	RTFWPWVLNGHTFL	InChI=1S/C37H40N4O8/c1-23-9-8-12-26(42)11-5-3-4-10-25-21-30(43)34(35(45)33(25)37(46)48-23)28(24-14-16-27(47-2)17-15-24)22-31(44)39-20-18-32-40-36(41-49-32)29-13-6-7-19-38-29/h4,6-7,10,13-17,19,21,23,28,43,45H,3,5,8-9,11-12,18,20,22H2,1-2H3,(H,39,44)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=NC(=NO3)C4=CC=CC=N4)C5=CC=C(C=C5)OC)O	5.88113546	""	COCONUT:(CNP0319098)	2097152	669.29215	904.6167216777801	11297_sirius_12107	12107
-7278	1	1	2	2	0.14724515125925033	-204.78944442496464	0.9999999999999999	42.173811556046964	C15H21NO4	[M + H]+	GHIVDTCFLFLOBV	InChI=1S/C15H21NO4/c1-4-16(5-2)10-11-19-15(18)13-8-6-7-9-14(13)20-12(3)17/h6-9H,4-5,10-11H2,1-3H3	Diethylaminoethyl acetylsalicylate	CCN(CC)CCOC(=O)C1=CC=CC=C1OC(=O)C	2.41637874	10245201	MeSH:(10245201);PubChem:(10245201);PubMed	70	280.15494	397.8403125	3311_sirius_3417	3417
-7279	1	4	1	7	0.14718988612791722	-552.2033597484108	0.04572864321608042	28.929689978040237	C37H41N7O6	[M + H]+	PGERWJLHYICYQT	InChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)	null	CCC(C)C(C(=O)NC1=NNC(=N1)C2=CC3=CC=CC=C3N2)NC4=CC=C5C(=CC4=O)C(CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C	4.80000019	135639961;137238290	PubChem:(135639961 137238290);COCONUT:(CNP0237773)	2097154	680.31841	599.109189453125	6357_sirius_6701	6701
-7280	1	1	1	1	0.14718482990028806	-193.85618940711814	0.9999999999999999	75.65183638324685	C16H12N2O4	[M + H]+	GBCBWIWWOJUPBF	InChI=1S/C16H12N2O4/c19-17(20)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21)22/h1-12H	1-nitro-4-[4-(4-nitrophenyl)buta-1,3-dienyl]benzene	C1=CC(=CC=C1C=CC=CC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	4.5	4158442;6024010;98924564	PubChem:(4158442 6024010 98924564);PubChem class - safety and toxic	67108866	297.08755	224.92623383133713	1071_sirius_1101	1101
-7281	1	1	1	1	0.14714171821642916	-178.60018212069312	0.9999999999999999	107.77635356212096	C18H39NO4	[M + H]+	MVKAHJLPJBMCFN	InChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3	3,3''-(dodecylimino)dipropane-1,2-diol	CCCCCCCCCCCCN(CC(CO)O)CC(CO)O	3.20000005	102492;91864837;91864838;91864839	PubChem:(102492 91864837 91864838 91864839);NORMAN:(NS00041914)	262146	334.29601	292.04281249999997	1918_sirius_1967	1967
-7282	1	1	1	1	0.14707010265883758	-147.91519043872637	0.9999999999999999	126.70009374348616	C22H22O5	[M + H]+	WQJYZRMAVNXXHE	InChI=1S/C22H22O5/c1-17(23)26-21-11-7-19(8-12-21)5-3-15-25-16-4-6-20-9-13-22(14-10-20)27-18(2)24/h3-14H,15-16H2,1-2H3	null	CC(=O)OC1=CC=C(C=C1)C=CCOCC=CC2=CC=C(C=C2)OC(=O)C	4.23527861	""	COCONUT:(CNP0096685);SuperNatural:(SN00163331)	3145728	367.15451	650.855	7499_sirius_7952	7952
-7283	1	1	1	1	0.1470659995647596	-274.7812074154899	0.9999999999999999	22.6782053185107	C16H19NO4	[M + Na]+	GSXSXXLLZHMJDP	InChI=1S/C16H19NO4/c1-19-13-10-15-14(20-11-21-15)9-12(13)5-6-16(18)17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3	(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one	COC1=CC2=C(C=C1C=CC(=O)N3CCCCC3)OCO2	2.4000001	21763823;21763824	COCONUT:(CNP0286201);Natural Products:(UNPD102563);PubChem:(21763823 21763824);SuperNatural:(SN00404070)	3178498	312.12102	547.878729381431	5430_sirius_5681	5681
-7284	1	1	1	1	0.1470631619530105	-257.6031251309312	0.9999999999999999	20.790522904909523	C34H40O9	[M + K]+	DGQIZQRUSHXSKY	InChI=1S/C34H40O9/c1-7-18(2)30(38)43-29-19(3)15-33-20(4)13-25-26(32(25,6)17-42-31(39)22-11-9-8-10-12-22)24(28(33)37)14-23(16-41-21(5)35)27(36)34(29,33)40/h7-12,14-15,20,24-27,29,36,40H,13,16-17H2,1-6H3	null	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)COC(=O)C5=CC=CC=C5)CC3C)COC(=O)C)O)O)C	3.0	11758171;46853934;101391741;101932824	COCONUT:(CNP0162003);Natural Products:(UNPD9875 UNPD170673);PubChem:(11758171 46853934 101391741 101932824);SuperNatural:(SN00290804 SN00370419)	3178498	631.23108	951.58404296875	12033_sirius_12925	12925
-7285	1	1	1	6	0.1470060566342904	-190.6732220218617	0.734673366834171	8.828426497349973	C12H17N2OP	[M + Na]+	YOYMEKJZSAQGNB	InChI=1S/C12H17N2OP/c1-10-8-13(10)16(15,14-9-11(14)2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3	Phenyl MAPO	CC1CN1P(=O)(C2=CC=CC=C2)N3CC3C	1.79999995	66134;92229474;92229475;125129666	PubChem:(66134 92229474 92229475 125129666);NORMAN:(NS00041219)	262146	259.09816	714.3299999999999	8830_sirius_9424	9424
-7286	1	1	1	1	0.14699909587551518	-80.55383905375776	0.9999999999999999	116.62768973079753	C19H20O5	[M + H3N + H]+	XKVLLUWABVOODQ	InChI=1S/C19H20O5/c1-21-14-7-8-15(18(12-14)23-3)16(20)9-5-13-6-10-17(22-2)19(11-13)24-4/h5-12H,1-4H3	Butein Tetramethyl Ether	COC1=CC(=C(C=C1)C(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	3.5999999	180920;5936200	COCONUT:(CNP0294476);PubChem:(180920 5936200);SuperNatural:(SN00070522);PubMed;ZINC bio:(ZINC04045903)	3153986	346.16529	356.072644543726	2829_sirius_2913	2913
-7287	1	1	1	1	0.14697193158676156	-190.40320803832844	0.9999999999999999	33.224690320380155	C17H19NO4	[M - H2O + H]+	JIEDBENFDWOMAB	InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19)	3,5-dimethoxy-N-(2-phenoxyethyl)benzamide	COC1=CC(=CC(=C1)C(=O)NCCOC2=CC=CC=C2)OC	2.79999995	2173139	COCONUT:(CNP0412568);Training Set;PubChem:(2173139);PubMed	2113602	284.12886	397.95625	3314_sirius_3420	3420
-7288	1	5	1	7	0.14689819540641263	-654.6519334869525	0.022110552763819093	36.837049782177736	C31H41N7O7	[M + Na]+	MNHUFUWSOBLOCE	InChI=1S/C31H41N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3-12,18,21-25H,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45)	2-[[2-[[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[(1-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	1.79999995	2745;444526;5287988;135509087;135569746	PubChem:(2745 444526 5287988 135509087 135569746);PubChem class - bio and metabolites	16777218	646.2976	765.2225	9556_sirius_10220	10220
-7289	1	1	1	1	0.14688226678201338	-5.758264442021545	0.9999999999999999	74.79287673690538	C18H32O16	[M - H2O + H]+	NLCKNAHSPSUVER	InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/h4-29H,1-3H2	(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	-6.30000019	6857717;9957785;74539961;78421838;91845743;91846472;91846637;91847322;91849761;91850151;91851162;91851489;91851906;91852601;91854640;91855232;91855981;91858022;91861337;91862682;102264253	COCONUT:(CNP0253388);HMDB:(39708);Natural Products:(UNPD23092 UNPD86672 UNPD130964 UNPD76315);PubChem:(6857717 9957785 74539961 78421838 91845743 91846472 91846637 91847322 91849761 91850151 91851162 91851489 91851906 91852601 91854640 91855232 91855981 91858022 91861337 91862682 102264253);SuperNatural:(SN00398911 SN00383696 SN00234429 SN00256995);PubChem class - bio and metabolites;KEGG Mine	8609890314	487.16621	60.241927777014354	145_sirius_153	153
-7290	1	9	1	4	0.14682871414581417	-580.174589989578	0.9065326633165829	71.17480471551711	C38H53N3O3	[M + H]+	GCDHMGROXQUFNR	InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)	L-Tyrosinamide, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-N-(1,1-dimethylethyl)-O-(phenylmethyl)-	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.30000019	9916734;23543159;57283740;134694904	MeSH:(9916734);PubChem:(9916734 23543159 57283740 134694904);PubMed	70	600.41372	765.95703125	9565_sirius_10230	10230
-7291	1	2	1	7	0.14682829338593256	-560.7349482493619	0.2190954773869347	42.527721230379676	C31H39N5O7	[M + H]+	CPXGWYIHFQQRGP	InChI=1S/C31H39N5O7/c1-8-16(2)28(31(39)32-15-26-33-17(3)36-43-26)35-23-12-10-20-21(14-24(23)38)22(34-18(4)37)11-9-19-13-25(40-5)29(41-6)30(42-7)27(19)20/h10,12-14,16,22,28H,8-9,11,15H2,1-7H3,(H,32,39)(H,34,37)(H,35,38)	null	CCC(C)C(C(=O)NCC1=NC(=NO1)C)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	3.40961289	127253504	PubChem:(127253504);COCONUT:(CNP0413558)	2097154	594.29123	637.90625	7220_sirius_7650	7650
-7292	1	1	1	1	0.14681705954373298	-343.5429240370544	0.9999999999999999	61.810979833437834	C21H32N2O3	[M + H]+	MIDYJGWCFUCIHA	InChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-7-5-8-13-18)19(24)22-14-11-17-23-15-9-6-10-16-23/h5,7-8,12-13H,3-4,6,9-11,14-17H2,1-2H3,(H,22,24)	5-20-03-00175 (Beilstein Handbook Reference)	CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCCC2)C(=O)OCC	3.5999999	57009	PubChem:(57009);PubChem class - safety and toxic	67108866	361.2488	689.7542675781251	8275_sirius_8818	8818
-7293	1	1	1	1	0.14675156346612428	-97.31665337037884	0.9999999999999999	52.0648208618257	C19H23NO4	[M + H]+	BHLYRWXGMIUIHG	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	Reticline	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	3.0	10233;439653;440586;25203074;24180311;44229231;71752017;71752018	HMDB:(3601);SuperNatural:(SN00302038 SN00155265);ZINC bio:(ZINC00895630 ZINC00901258);additional;MeSH:(10233 439653);Plantcyc:(R-RETICULINE S-RETICULINE);PubMed;NORMAN:(NS00041820);COCONUT:(CNP0262911 CNP0394698);KNApSAcK:(1910);Natural Products:(UNPD48190 UNPD183042);PubChem:(10233 439653 440586 25203074 24180311 44229231 71752017 71752018);CHEBI:(26533 58144 17428 57873 16718);PubChem class - bio and metabolites;KEGG:(C12328 C02105 C05178);PubChem class - safety and toxic;Biocyc:(R-RETICULINE CPD-21512 S-RETICULINE)	87992702	330.17054	222.31718252607556	1044_sirius_1074	1074
-7294	1	1	1	1	0.14667180936933996	-185.23788474512816	0.9954773869346734	4.824593868065191	C16H21NO3	[M + Na]+	ATKYNAZQGVYHIB	InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2	Norhyoscyamine	C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3	2.20676899	64696;64701;10731100;12442859;12442861;9970624;59838152;118100546	SuperNatural:(SN00284262 SN00226009 SN00156571);ZINC bio:(ZINC02020510 ZINC14823926);additional;MeSH:(64696 64701 12442859);PubMed;COCONUT:(CNP0050678 CNP0307229);KNApSAcK:(2297);Natural Products:(UNPD64576 UNPD74978);PubChem:(64696 64701 10731100 12442859 12442861 9970624 59838152 118100546);CHEBI:(7631);KEGG:(C10862);Training Set	3727734	298.14203	524.4975	4940_sirius_5149	5149
-7295	1	1	1	1	0.14663357558884044	-370.2157796779849	0.9999999999999999	64.3602169477857	C26H37NO8	[M + H]+	IWDNFYTUTCUHPW	InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3	null	CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)OC(=O)C)OC)C	-0.100000001	102317249	PubChem:(102317249);KNApSAcK:(29017)	18	492.25999	623.90625	6894_sirius_7289	7289
-7296	1	1	1	2	0.14661864455819681	-691.2215397452635	0.942713567839196	130.0162062513662	C27H37N7O7	[M + H]+	NNIBMMQVFDWAAF	InChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)	null	CCC(C)C1C(=O)NC(C(=O)N2C(C(C(CN2)O)O)C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CC4=CN=CN4	-0.200000003	11146223;135083948	COCONUT:(CNP0112773);MeSH:(11146223);KNApSAcK:(14887);PubChem:(11146223 135083948);PubMed	2097238	572.28438	678.9125	8094_sirius_8611	8611
-7297	1	1	1	1	0.1466089398251151	-217.34121561635862	0.9999999999999999	55.54792656523168	C18H37NO8	[M + H]+	ABLRAGJKLQYRRX	InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2	(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol	C(CCC(CO)O)CC(CC(CCCC(C1C(C(C(N1)CO)O)O)O)O)O	-1.39999998	11773821	COCONUT:(CNP0114317);Natural Products:(UNPD4985);PubChem:(11773821);SuperNatural:(SN00299658);PubMed	3178562	396.25992	178.870059158802	700_sirius_720	720
-7298	1	1	1	1	0.14660595024853862	-91.28912476514591	0.9999999999999999	150.87177950531571	C40H54O5	[M + H]+	PLPBVFIAZITKRV	InChI=1S/C40H54O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,33-34,41-44H,24-28H2,1-9H3	(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-18-[(1R,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynylidene]-1,5,5-trimethylcyclohexane-1,3-diol	CC(=CC=CC=C(C)C=CC=C(CO)C#CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.19999981	15511236	PubChem:(15511236);COCONUT:(CNP0034154)	2097154	615.40546	679.0874951171875	8091_sirius_8608	8608
-7299	1	1	3	3	0.14658080522505434	-260.0144470906133	0.9999999999999999	39.83962958142156	C24H24N2O6	[M + H]+	VGNRKZZXXVZAAD	InChI=1S/C24H24N2O6/c1-2-3-14-31-23(29)15-8-10-16(11-9-15)25-21(28)19-12-13-20(27)26(19)22-17-6-4-5-7-18(17)24(30)32-22/h4-11,19,22H,2-3,12-14H2,1H3,(H,25,28)	butyl 4-[[5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]amino]benzoate	CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCC(=O)N2C3C4=CC=CC=C4C(=O)O3	3.0999999	4662577;16398983;40911239;40911240	COCONUT:(CNP0334494);PubChem:(4662577 16398983 40911239 40911240);SuperNatural:(SN00083945 SN00083944);ZINC bio:(ZINC09034099 ZINC09034100)	3153922	437.17168	448.42107421875	3878_sirius_4004	4004
-7300	1	1	1	1	0.1465421181418586	-69.42202903244649	0.9999999999999999	39.34207484944837	C22H28O6	[M + Na]+	YRXTUYZHIHAYPF	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3	4-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.30000019	21636107;21770234;51136589;52326161;52326162	COCONUT:(CNP0275203);Natural Products:(UNPD146550);PubChem:(21636107 21770234 51136589 52326161 52326162);SuperNatural:(SN00039456 SN00039453 SN00039455 SN00039454);ZINC bio:(ZINC49601737 ZINC49601738 ZINC49601740 ZINC49601742);Training Set	3203074	411.17832	570.8575	5814_sirius_6107	6107
-7301	1	1	1	1	0.1465134856978305	-268.44691182116327	0.9999999999999999	75.15965718532479	C36H44O11	[M + H]+	KRHBXXRHKNMCPV	InChI=1S/C36H44O11/c1-9-19(4)30(41)46-31-33(6)17-35(47-29(40)18(2)3)34(7,23(33)15-24(37)43-8)21-10-12-32(5)22(26(21)27(39)36(31,35)42)14-25(38)45-28(32)20-11-13-44-16-20/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3	null	CCC(C)C(=O)OC1C2(CC3(C1(C(=O)C4=C(C3(C2CC(=O)OC)C)CCC5(C4=CC(=O)OC5C6=COC=C6)C)O)OC(=O)C(C)C)C	3.79999995	46211774	COCONUT:(CNP0310933);Natural Products:(UNPD68923);PubChem:(46211774);SuperNatural:(SN00268394)	3178498	653.2978	985.6846493530273	12556_sirius_13525	13525
-7302	1	1	1	1	0.1465126315464298	-179.13077866024165	0.9999999999999999	31.427892921862927	C19H30O11	[M + Na]+	HUVIXLWRQSMCLN	InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3	Secologanin dimethyl acetal	COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC	-0.800000012	157140;14192587	COCONUT:(CNP0135753);KNApSAcK:(31339);Natural Products:(UNPD196719 UNPD228128);PubChem:(157140 14192587);SuperNatural:(SN00159908);PubMed	3178578	457.16856	303.52	2118_sirius_2175	2175
-7303	1	2	1	3	0.1463629308426982	-170.24353992757304	0.8874371859296483	32.126726325249145	C24H32O8	[M + Na]+	VTMSSXBFBXBFIV	InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3	null	CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(=O)C2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O	1.20000005	59284317;101938882	COCONUT:(CNP0229306);KNApSAcK:(49205);Natural Products:(UNPD10240);PubChem:(59284317 101938882);SuperNatural:(SN00359973)	3178514	471.19989	577.05625	5963_sirius_6273	6273
-7304	1	8	1	2	0.1463340713061908	-398.79320994181904	0.8306532663316584	59.398270274961575	C32H43N5O5	[M + Na]+	PBUNVLRHZGSROC	InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)	Dihydroergocriptine	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	3.0999999	522609;114948;159730;12899069;12899071;12899077;23844145;23874515;44124460;44272237;57074804;93473064;93473065;93473066;93473067;100925708;122130144;124524806;124774847;124774848;124774849;130359941	NORMAN:(NS00008222);COCONUT:(CNP0074766);PubChem:(522609 114948 159730 12899069 12899071 12899077 23844145 23874515 44124460 44272237 57074804 93473064 93473065 93473066 93473067 100925708 122130144 124524806 124774847 124774848 124774849 130359941);CHEBI:(59919);additional;PubChem class - bio and metabolites;MeSH:(114948 522609 12899069);PubMed	19660902	600.31558	632.8474999999999	7111_sirius_7524	7524
-7305	1	1	1	1	0.14631817060635804	-360.1570254153599	0.9999999999999999	45.708980493389944	C34H58N2O2	[M + H]+	UPWWRVPSUASVEE	InChI=1S/C34H59N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-32-29-33(37)35(34(32)38)27-23-28-36(2,3)30-31-24-20-19-21-25-31/h19-21,24-25,32H,4-18,22-23,26-30H2,1-3H3/q+1	null	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](C)(C)CC2=CC=CC=C2	10.6000004	44145539	PubChem:(44145539);NORMAN:(NS00063821)	262146	527.45785	780.6012499999999	9754_sirius_10439	10439
-7306	1	1	1	1	0.1463130559327152	-794.4858066660886	0.9939698492462312	19.35138763600946	C32H38N2O10	[M + H]+	XTFBNCKGTOPPMF	InChI=1S/C32H39N2O10/c1-17-10-23(36)21-11-19-12-26(44-41-16-25(38)29(40)28(39)24(37)15-35)32(2,20-6-4-3-5-7-20)43-30(19)27(31(21)42-17)34-13-18-8-9-33-22(18)14-34/h8-11,13-14,20,24-26,28-29,35,37-40H,3-7,12,15-16H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCCC4)OOCC(C(C(C(CO)O)O)O)O)[N+]5=CC6=NC=CC6=C5	2.94834018	""	COCONUT:(CNP0052901);SuperNatural:(SN00173865)	3145728	611.26043	587.239140625	6157_sirius_6490	6490
-7307	1	1	1	1	0.14629584045236638	-85.70253280791603	0.9999999999999999	100.98585513520588	C11H12O4	[M + H]+	GCVAEUQDYWOLCF	InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3	bmse010043	CC(=O)C1=CC(=C(C=C1)OC(=O)C)OC	1.57095146	521535	COCONUT:(CNP0159631);Natural Products:(UNPD172734);PubChem:(521535);YMDB Mine;CHEBI:(86577);ZINC bio:(ZINC00154515)	34361876514	209.08106	412.76017211914063	3455_sirius_3569	3569
-7308	1	1	1	1	0.14628278263103042	-410.51805670660923	0.9999999999999999	80.83211839568438	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30136	909.5575	11366_sirius_12180	12180
-7309	1	1	2	2	0.14626913881870027	-357.9748361417088	0.9999999999999999	111.87801958480588	C25H29NO6	[M + H]+	MAXZNSVHIJVEIQ	InChI=1S/C25H29NO6/c1-6-7-12-26(3)23(27)15-31-18-9-10-19-21(14-18)32-16(2)24(25(19)28)17-8-11-20(29-4)22(13-17)30-5/h8-11,13-14H,6-7,12,15H2,1-5H3	N-butyl-2-[3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-methylacetamide	CCCCN(C)C(=O)COC1=CC2=C(C=C1)C(=O)C(=C(O2)C)C3=CC(=C(C=C3)OC)OC	4.19999981	17594001	PubChem:(17594001);COCONUT:(CNP0408027)	2097154	440.20765	634.5687500000001	7155_sirius_7575	7575
-7310	1	1	1	1	0.14624820282388998	-251.03916830220234	0.9989949748743717	16.80981441951873	C36H42O10	[M + Na]+	ADVJBOBFOAHJLA	InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	7-O-deacetylorthosiphol O	CC(=O)OC1C(C(C2CC(C3(C(C2(C1OC(=O)C4=CC=CC=C4)C)C(CC(C3=O)(C)C=C)O)O)O)(C)C)OC(=O)C5=CC=CC=C5	4.69999981	10054823	COCONUT:(CNP0166758);KNApSAcK:(44981);Natural Products:(UNPD31630 UNPD51273);PubChem:(10054823);SuperNatural:(SN00336811 SN00343129);PubMed	3178578	657.26859	957.8211983254557	12164_sirius_13069	13069
-7311	1	1	1	1	0.14624698425423555	-251.75543541015503	0.9914572864321609	41.579539042576364	C18H15N3O5	[M + K]+	IVKMRYXHUMBJMH	InChI=1S/C18H15N3O5/c1-26-17(24)12-7-3-5-9-14(12)19-15(22)10-21-16(23)11-6-2-4-8-13(11)20-18(21)25/h2-9H,10H2,1H3,(H,19,22)(H,20,25)	methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]benzoate	COC(=O)C1=CC=CC=C1NC(=O)CN2C(=O)C3=CC=CC=C3NC2=O	1.89999998	4837229	COCONUT:(CNP0387637);PubChem:(4837229);ZINC bio:(ZINC09042488)	2105346	392.06427	547.8853125	5427_sirius_5677	5677
-7312	1	1	1	1	0.14624542666892693	-696.6671793511707	0.0	30.13335999464034	C31H41N7O7	[M + Na]+	MNHUFUWSOBLOCE	InChI=1S/C31H41N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3-12,18,21-25H,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45)	2-[[2-[[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[(1-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	1.79999995	2745;444526;5287988;135509087;135569746	PubChem:(2745 444526 5287988 135509087 135569746);PubChem class - bio and metabolites	16777218	646.29747	784.170625	9798_sirius_10488	10488
-7313	1	1	1	1	0.14622740453995184	-257.1641049191578	0.9914572864321609	31.54778544491419	C28H30N2O6	[M + H]+	OJUQJRMKIBVBKV	InChI=1S/C28H30N2O6/c1-5-34-26-16-20(6-15-25(26)36-28(32)22-9-11-23(33-4)12-10-22)17-29-30-27(31)18-35-24-13-7-21(8-14-24)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,31)	[2-ethoxy-4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate	CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)C(C)C)OC(=O)C3=CC=C(C=C3)OC	5.69999981	3828542;5934169;9637935	PubChem:(3828542 5934169 9637935);PubChem class - safety and toxic	67108866	491.21834	531.659453125	5104_sirius_5324	5324
-7314	1	1	3	3	0.14618582806916278	-132.13224545955455	0.9999999999999999	52.406717230406	C14H19NO3	[M - H4O2 + H]+	XARCCBKWQPACEO	InChI=1S/C14H19NO3/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,16,17)	4-(2-piperidylethoxy)benzoic acid	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)O	0.0	5743836;8043027;18445960;45040257	NORMAN:(NS00060910);Training Set;PubChem:(5743836 8043027 18445960 45040257);KEGG Mine	8590213122	214.12314	370.84625	3016_sirius_3104	3104
-7315	1	3	1	9	0.1461563862826105	-286.16667546133044	0.06482412060301508	38.29292455473516	C15H14N4O6S	[M + H]+	HGYCGLNGAFWPDB	InChI=1S/C15H14N4O6S/c1-10(20)11-2-4-12(5-3-11)16-15(21)17-18-26(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,1H3,(H2,16,17,21)	1-(4-acetylphenyl)-3-[(4-nitrophenyl)sulfonylamino]urea	CC(=O)C1=CC=C(C=C1)NC(=O)NNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]	1.29999995	2207232	PubChem:(2207232);PubMed;CHEBI:(105496)	98	379.07156	451.71000000000004	3902_sirius_4030	4030
-7316	1	1	1	1	0.1461255459605938	-235.89342811274167	0.9999999999999999	43.88642194887794	C16H19NO6	[M + Na]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	344.11075	441.8752808719021	3781_sirius_3902	3902
-7317	1	1	1	1	0.1460816705215669	-442.00700875097317	0.9999999999999999	50.642177860746855	C25H47NO	[M + H]+	MBVLRVYSMBKXHE	InChI=1S/C25H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h22-24H,3-21H2,1-2H3/p+1	null	CCCCCCCCCCCCCCCC1CC(=O)C2CCCCC2[NH+]1C	0.0	""	COCONUT:(CNP0297694)	2097152	378.37338	980.5131500065327	12481_sirius_13429	13429
-7318	1	2	1	1	0.14605708407682835	-739.9943542847511	0.9999999999999999	175.05763721218815	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41766	900.5335141749194	11243_sirius_12046	12046
-7319	1	1	1	1	0.146048348166241	-163.9853897059581	0.9999999999999999	175.69459429114536	C19H22O5	[M + H]+	PYSIIZCKWCWZPP	InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3	null	COC1=CC(=CC(=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC	4.0	9818893;44411947;54215251	COCONUT:(CNP0164816);Natural Products:(UNPD16829);PubChem:(9818893 44411947 54215251);SuperNatural:(SN00310955);MeSH:(54215251);PubMed	3178566	331.15444	709.9202343750001	8679_sirius_9255	9255
-7320	1	1	1	1	0.14602750168477335	-248.76919317726728	0.9999999999999999	49.48378254706046	C21H27NO4	[M + Na]+	KGPAYJZAMGEDIQ	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3	Laudanosine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	3.70000005	15548;73397;978314;6957955;6957956;24180313;131668300	HMDB:(30213);SuperNatural:(SN00155856 SN00048021);ZINC bio:(ZINC00621828 ZINC00621833);additional;MeSH:(15548 73397);Plantcyc:(CPD-15741);PubMed;NORMAN:(NS00002032);COCONUT:(CNP0123663 CNP0236332);KNApSAcK:(28454);Natural Products:(UNPD195024 UNPD153560);PubChem:(15548 73397 978314 6957955 6957956 24180313 131668300);CHEBI:(136734 91599 6389 134210);PubChem class - bio and metabolites;KEGG:(C09558);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-15741)	88009086	380.18407	648.34875	7452_sirius_7901	7901
-7321	1	1	1	1	0.14597017244181335	-260.1463261641764	0.9999999999999999	126.07606442538184	C18H21NO5	[M + H]+	HPRLKTKQTHQOAU	InChI=1S/C18H21NO5/c1-20-15-7-5-13(17(21-2)18(15)22-3)10-19-9-12-4-6-14-16(8-12)24-11-23-14/h4-8,19H,9-11H2,1-3H3	Benzo[1,3]dioxol-5-ylmethyl-(2,3,4-trimethoxy-benzyl)-amine	COC1=C(C(=C(C=C1)CNCC2=CC3=C(C=C2)OCO3)OC)OC	2.5	2249921;2249922	PubChem:(2249921 2249922);COCONUT:(CNP0109494)	2097154	332.1498	437.35635742187503	3711_sirius_3830	3830
-7322	1	1	2	2	0.14593609965409945	-46.607496145269316	0.9999999999999999	195.1582379490906	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.4151	1037.18427734375	13093_sirius_14131	14131
-7323	1	1	1	1	0.14592751554628933	-165.8429471711089	0.9999999999999999	139.10464826535522	C21H28O6	[M + H]+	KVMVFDWKPBZZGE	InChI=1S/C21H28O6/c1-24-17-9-7-14(12-19(17)26-3)16(6-5-11-22)21(23)15-8-10-18(25-2)20(13-15)27-4/h7-10,12-13,16,21-23H,5-6,11H2,1-4H3	1,2-bis(3,4-dimethoxyphenyl)pentane-1,5-diol	COC1=C(C=C(C=C1)C(CCCO)C(C2=CC(=C(C=C2)OC)OC)O)OC	2.70000005	2748368;7053068;7053069;7053070;7053071	COCONUT:(CNP0068226);PubChem:(2748368 7053068 7053069 7053070 7053071);SuperNatural:(SN00123024 SN00123023 SN00123025 SN00123026);ZINC bio:(ZINC03844242 ZINC03844243 ZINC03844244 ZINC03844245)	3153922	377.19652	673.88625	7965_sirius_8467	8467
-7324	1	1	1	1	0.1458602857311624	-583.3447573049649	0.0	9.860968787340722	C38H53NO2	[M + H]+	HCIBSRZYSCWXEK	InChI=1S/C38H53NO2/c39-26-25-36-34(23-24-35(37(36)29-38(40)41)27-32-18-10-4-11-19-32)28-33(22-21-31-16-8-2-9-17-31)20-12-3-7-15-30-13-5-1-6-14-30/h2-4,8-12,16-19,23-24,30,33-37H,1,5-7,13-15,20-22,25-29,39H2,(H,40,41)	null	C1CCC(CC1)CCC=CCC(CCC2=CC=CC=C2)CC3C=CC(C(C3CC[NH3+])CC(=O)[O-])CC4=CC=CC=C4	0.0	""	COCONUT:(CNP0097796 CNP0364413);SuperNatural:(SN00165955)	3145728	556.41616	811.6565625	10091_sirius_10810	10810
-7325	1	1	1	1	0.14582016969420603	-101.62087195338466	0.9999999999999999	150.35265002876483	C19H18O4	[M + H]+	FPYKPEWTFBEKJJ	InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3	3-(3,4-dimethoxyphenyl)-4,6-dimethylchromen-2-one	CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)OC	3.79999995	688764	COCONUT:(CNP0129697);PubChem:(688764);SuperNatural:(SN00000661);ZINC bio:(ZINC00057807);additional;Training Set	3694594	311.12831	706.6860546875	8579_sirius_9151	9151
-7326	1	1	1	7	0.14581263582180326	-536.5269580900562	0.7190954773869348	41.08032537009261	C34H32N6O6	[M + Na]+	DMPXHEMGDYKSFL	InChI=1S/C34H32N6O6/c1-21(41)31(33(43)35-25-11-7-5-8-12-25)39-37-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)38-40-32(22(2)42)34(44)36-26-13-9-6-10-14-26/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44)	2,2''-((3,3''-Dimethoxy(1,1''-biphenyl)-4,4''-diyl)bis(azo))bis(3-oxo-N-phenylbutyramide)	CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)OC)OC	6.69999981	110869;96570854;98048389;98048391	NORMAN:(NS00047935);PubChem class - safety and toxic;PubChem:(110869 96570854 98048389 98048391)	67371010	643.22672	604.8050000000001	6492_sirius_6848	6848
-7327	1	1	1	1	0.14578895464893754	-243.5351960440875	0.9999999999999999	36.47503144170287	C19H19NO3	[M + H]+	CKWMAIZEPIAPQY	InChI=1S/C19H19NO3/c1-20(12-11-15-5-3-2-4-6-15)19(21)10-8-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3	null	CN(CCC1=CC=CC=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3	3.82677293	""	COCONUT:(CNP0159474);Natural Products:(UNPD50002);SuperNatural:(SN00278248)	3178496	310.14428	908.785625	11365_sirius_12179	12179
-7328	1	1	1	1	0.14577557481091613	-383.50251073872016	0.9999999999999999	81.39699645949668	C24H33NO7	[M + H]+	FJOVRIHOOSOTRE	InChI=1S/C24H33NO7/c1-16(26)14-25-15-32-24-12-18(6-10-22(24)30)4-8-20(28)13-19(27)7-3-17-5-9-21(29)23(11-17)31-2/h5-6,9-12,16,19,25-27,29-30H,3-4,7-8,13-15H2,1-2H3	null	CC(CNCOC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)OC)O)O)O	3.29280424	""	COCONUT:(CNP0087775);SuperNatural:(SN00177210)	3145728	448.23407	573.377373046875	5858_sirius_6154	6154
-7329	1	1	1	1	0.14576648446309023	-205.80739851708378	0.9999999999999999	72.40313220775727	C25H38O13	[M + H3N + H]+	NSLPUSGFOYUFTE	InChI=1S/C25H38O13/c1-11(2)6-18(30)38-23-19-15(7-17(29)25(19,5)32)14(9-33-23)10-34-24-22(36-13(4)28)21(35-12(3)27)20(31)16(8-26)37-24/h9,11,15-17,19-24,26,29,31-32H,6-8,10H2,1-5H3	null	CC(C)CC(=O)OC1C2C(CC(C2(C)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C	-0.5	10650230;101938457	COCONUT:(CNP0119823);Natural Products:(UNPD22412);PubChem:(10650230 101938457);SuperNatural:(SN00324600)	3178498	564.2662	499.76734375	4553_sirius_4733	4733
-7330	1	1	1	1	0.14576110200557513	-254.58265656896793	0.9999999999999999	93.93553391563603	C24H33NO6	[M + H]+	LTJVSVOSLYDRMO	InChI=1S/C24H33NO6/c1-6-7-8-9-10-18-15(4)17-11-12-19(16(5)22(17)31-24(18)29)30-13-20(26)25-21(14(2)3)23(27)28/h11-12,14,21H,6-10,13H2,1-5H3,(H,25,26)(H,27,28)	2-[[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid	CCCCCCC1=C(C2=C(C(=C(C=C2)OCC(=O)NC(C(C)C)C(=O)O)C)OC1=O)C	5.4000001	1757176;1757177;4585783;51425383	COCONUT:(CNP0227362 CNP0229739);PubChem:(1757176 1757177 4585783 51425383);SuperNatural:(SN00054669);ZINC bio:(ZINC02101615)	3153922	432.23869	587.7096875	6148_sirius_6481	6481
-7331	1	1	1	1	0.14571685497868261	-514.3179775560767	0.9999999999999999	81.73296159599383	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.3548	795.51875	9910_sirius_10611	10611
-7332	1	1	1	1	0.14564001175880242	-338.11631132458973	0.9999999999999999	43.26539348982014	C39H46N2O6	[M + H]+	KSGGQJQFYBWKMO	InChI=1S/C39H46N2O6/c1-40-17-15-28-21-36(42-3)38(44-5)23-32(28)34(40)19-26-7-11-30(12-8-26)46-25-47-31-13-9-27(10-14-31)20-35-33-24-39(45-6)37(43-4)22-29(33)16-18-41(35)2/h7-14,21-24,34-35H,15-20,25H2,1-6H3	1-[[4-[[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]methoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OCOC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC	7.30000019	4517929;3826174;95369502;95369503;98754147	COCONUT:(CNP0070738 CNP0361483);PubChem:(4517929 3826174 95369502 95369503 98754147);SuperNatural:(SN00105574 SN00105575);ZINC bio:(ZINC70664881 ZINC70664884)	3153922	639.34339	696.06173828125	8392_sirius_8947	8947
-7333	1	3	1	1	0.1456172668866249	-56.22035563857223	0.9999999999999999	93.93587180508848	C21H36O11	[M + H3N + H]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	482.26026	349.49125000000004	2750_sirius_2830	2830
-7334	1	1	1	1	0.1455815689648793	-562.9683913015092	0.9999999999999999	97.52046167620016	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26974	912.2183300781251	11401_sirius_12221	12221
-7335	1	1	1	1	0.1455549686377952	-447.6138177402002	5.025125628140704E-4	47.14016423619224	C22H27NO9	[M + Na]+	NVHVNOCMXAHWMA	InChI=1S/C22H27NO9/c24-7-15-18(26)19(27)20(28)22(31-15)32-21-12(25)3-9-1-2-23-6-10-4-13-14(30-8-29-13)5-11(10)16(21)17(9)23/h3-5,12,15-22,24-28H,1-2,6-8H2	null	C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5OC6C(C(C(C(O6)CO)O)O)O)O)OCO4	-1.60000002	56943281	COCONUT:(CNP0202781);KNApSAcK:(24406);Natural Products:(UNPD17775 UNPD194579);PubChem:(56943281);SuperNatural:(SN00309419)	3178514	472.1588	325.7687548828125	2426_sirius_2498	2498
-7336	1	1	1	1	0.14548689678027552	-114.80846683529403	0.9999999999999999	31.2083492031282	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.21564	325.2084375	2421_sirius_2492	2492
-7337	1	1	1	3	0.1454243024210102	-331.64935637784936	0.1120603015075377	54.78793706172446	C29H37N5O5	[M + Na]+	JAKBYSTWCHUQOK	InChI=1S/C29H37N5O5/c1-32(25(18-19-7-3-2-4-8-19)29(39)33-15-5-9-23(33)26(31)36)28(38)24-10-6-16-34(24)27(37)22(30)17-20-11-13-21(35)14-12-20/h2-4,7-8,11-14,22-25,35H,5-6,9-10,15-18,30H2,1H3,(H2,31,36)	3-N-Me-Phe-morphiceptin	CN(C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)C(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N	1.5	115335;10075831;14189345;10437173;10437174;44375783;44375819;44376060;129361412;129366198;129372063;129372064	MeSH:(115335);PubChem:(115335 10075831 14189345 10437173 10437174 44375783 44375819 44376060 129361412 129366198 129372063 129372064);PubMed;PubChem class - bio and metabolites	16777286	558.26878	737.0203125	9176_sirius_9803	9803
-7338	1	1	1	1	0.14541804407952386	-546.3270575217279	0.9999999999999999	51.62340086829731	C37H52N2O5	[M + H]+	QZXKRTFWXHGRBJ	InChI=1S/C37H52N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38,40-41H,3-12,14,16-17,21,23-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO	0.0	""	COCONUT:(CNP0008190)	2097152	605.39475	904.05375	11293_sirius_12102	12102
-7339	1	1	3	3	0.1453598766270274	-89.1131458097378	0.9999999999999999	101.4330386193317	C15H20O5	[M - H2O + H]+	RSFFUWNYMOEBFP	InChI=1S/C15H20O5/c1-7-4-9-13(2,12(18)11(7)17)14(3)8(16)5-10(20-9)15(14)6-19-15/h4,8-10,12,16,18H,5-6H2,1-3H3	null	CC1=CC2C(C(C1=O)O)(C3(C(CC(C34CO4)O2)O)C)C	0.0	45359344;133053893	COCONUT:(CNP0165204);PubChem:(45359344 133053893);SuperNatural:(SN00037944 SN00037943);ZINC bio:(ZINC31164610 ZINC31164614);additional;Training Set	3694594	263.12787	260.21875	1441_sirius_1479	1479
-7340	1	1	1	1	0.14526990883854202	-265.33310774061636	0.7678391959798995	35.8866087261695	C15H17NO5	[M + H]+	ASKGCQPTVGHWSJ	InChI=1S/C15H17NO5/c1-10-7-15(18)21-13-8-11(3-4-12(10)13)20-9-14(17)16-5-6-19-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)	N-(2-methoxyethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCOC	1.52605116	1845488	PubChem:(1845488);COCONUT:(CNP0295309)	2097154	292.11847	436.44875	3677_sirius_3795	3795
-7341	1	10	1	3	0.14524006548255988	-318.39972208555344	0.16984924623115577	7.723113210881533	C17H22N2O7S	[M + K]+	JTBCYLJHKDNILB	InChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)	(2r,4s)-2-{(R)-Carboxy[(2,6-Dimethoxybenzoyl)amino]methyl}-5,5-Dimethyl-1,3-Thiazolidine-4-Carboxylic Acid	CC1(C(NC(S1)C(C(=O)O)NC(=O)C2=C(C=CC=C2OC)OC)C(=O)O)C	-1.10000002	54592403	PubChem:(54592403);KEGG Mine;PubChem class - bio and metabolites	8606711810	437.07702	576.24	5950_sirius_6257	6257
-7342	1	6	1	2	0.14513666953769785	-267.2822067884348	0.06331658291457287	18.003473262959595	C26H28N4O4	[M + K]+	UEKPDDMOEDHDCS	InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)	null	CC1=CC=C(C=C1)NC(=O)CN(CC2=CC=C(C=C2)C(=O)NO)C(=O)C3=CC=C(C=C3)N(C)C	3.0999999	132515051	PubChem:(132515051);PubChem class - bio and metabolites	16777218	499.17366	924.29125	11620_sirius_12468	12468
-7343	1	2	1	5	0.1451083469089426	-577.5228552050213	0.04623115577889449	42.54674672221942	C37H41N7O6	[M + H]+	PGERWJLHYICYQT	InChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)	null	CCC(C)C(C(=O)NC1=NNC(=N1)C2=CC3=CC=CC=C3N2)NC4=CC=C5C(=CC4=O)C(CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C	4.80000019	135639961;137238290	PubChem:(135639961 137238290);COCONUT:(CNP0237773)	2097154	680.31803	560.216259765625	5647_sirius_5924	5924
-7344	1	2	1	2	0.1450891576215885	-270.3192794741335	0.7919597989949748	76.23252592030587	C18H11NO4	[M + Na]+	HZPUWWOFRAOANA	InChI=1S/C18H11NO4/c20-11-7-15(21)17-16(8-11)23-9-12(18(17)22)14-6-5-10-3-1-2-4-13(10)19-14/h1-9,20-21H	Oprea1_095102	C1=CC=C2C(=C1)C=CC(=N2)C3=COC4=CC(=CC(=C4C3=O)O)O	3.29999995	5420881	COCONUT:(CNP0039883);PubChem:(5420881);SuperNatural:(SN00075584);ZINC bio:(ZINC05927641)	3153922	328.05869	558.2836055707298	5614_sirius_5888	5888
-7345	1	1	1	1	0.14507643202209294	-340.79056451921764	0.9999999999999999	63.500336278288934	C28H43NO3	[M + H]+	COGZGMNTPXRPRY	InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)	15-hydroxy-9-oxo-N-(2-phenylethyl)prost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=CC=C2)O	5.9000001	3386313;16397180;71964305;135639142	COCONUT:(CNP0368114);PubChem:(3386313 16397180 71964305 135639142);SuperNatural:(SN00086577);ZINC bio:(ZINC12660087)	3153922	442.33187	1002.5242891959847	12779_sirius_13781	13781
-7346	1	1	1	1	0.14506539541559124	-28.76729172429379	0.9999999999999999	24.47246139486304	C41H76O5	[M + H3N + H]+	ASDDLJYCZHQDQL	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42H,3-10,12,14-16,18,20-38H2,1-2H3	Diacylglycerol(20:2/18:0)	CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC	15.6999998	53478224;134719329	COCONUT:(CNP0283134);HMDB:(7419);PubChem:(53478224 134719329);SuperNatural:(SN00217254);CHEBI:(89030);PubChem class - bio and metabolites;Lipid:(DG 38:2)	4314890282	666.60195	1005.675	12810_sirius_13818	13818
-7347	1	2	1	1	0.14504739031372169	-394.4594693560177	0.9999999999999999	46.053501986971774	C37H42N2O7	[M + H]+	LKMRSUDECASAKX	InChI=1S/C37H42N2O7/c1-38-12-10-23-17-35(43-3)32(41)19-27(23)29(38)14-22-6-8-26(9-7-22)46-34-21-37(45-5)31(40)16-25(34)15-30-28-20-33(42)36(44-4)18-24(28)11-13-39(30)2/h6-9,16-21,29-30,40-42H,10-15H2,1-5H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=CC(=C(C=C4CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)O)OC	6.0	90473566	COCONUT:(CNP0189753);Natural Products:(UNPD127578);PubChem:(90473566);SuperNatural:(SN00297816)	3178498	627.30752	633.2362499999999	7122_sirius_7536	7536
-7348	1	1	1	1	0.14500810565157649	-327.10921874391414	0.9999999999999999	38.612568613232604	C22H21NO3	[M + H]+	BQEBXBPAKJNHQZ	InChI=1S/C22H21NO3/c1-17(24)23(16-18-10-6-8-14-21(18)25-2)20-13-7-9-15-22(20)26-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3	N-Acetyl-N-(2-[11C]methoxybenzyl)-2-phenoxy-5-pyridinamine	CC(=O)N(CC1=CC=CC=C1OC)C2=CC=CC=C2OC3=CC=CC=C3	4.30000019	16126816;70132647	PubChem:(16126816 70132647);PubChem class - drug;PubChem class - bio and metabolites	50331650	348.15972	645.3828125	7391_sirius_7837	7837
-7349	1	1	1	1	0.14500570412277328	-450.5777105746267	0.9999999999999999	63.15120299101376	C25H35NO8	[M + H]+	IHRBCDQOWOHXDO	InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)	null	CC1C(CC(C(O1)OCCCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.20000005	86289897	COCONUT:(CNP0083077);PubChem:(86289897);CHEBI:(79371)	2097186	478.24403	587.7	6168_sirius_6502	6502
-7350	1	5	1	1	0.14495201120348772	-342.1526383632133	0.9994974874371858	14.227786036803767	C39H44N2O7	[M + Na]+	YMMSLIOFAQYUJQ	InChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3	(d)-Calafatine	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5OC)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.4000001	337726;4687302;102402044	COCONUT:(CNP0372944);Natural Products:(UNPD123599);PubChem:(337726 4687302 102402044);SuperNatural:(SN00339415)	3178498	675.3047	671.22	7886_sirius_8376	8376
-7351	1	1	1	1	0.144944368162688	-161.52117557073103	0.9849246231155782	67.63830941533202	C15H13NO4	[M + H]+	JNINWXJHBOKKCT	InChI=1S/C15H13NO4/c1-20-13-9-5-4-8-12(13)16-14(17)10-6-2-3-7-11(10)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)	Oprea1_380195	COC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O	2.29999995	762850;4227440	PubChem class - safety and toxic;PubChem:(762850 4227440);PubMed	67108930	272.0922	559.9975	5643_sirius_5920	5920
-7352	1	1	1	1	0.14489486295532222	-199.37049236523646	0.9989949748743717	20.686950034184626	C25H40O6	[M + Na]+	CUCKCWGKCPXBEA	InChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3	[(4Z)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate	CCC(C(C)C=CC=C(C)C1C(C=CC(C(CCC(CC(=O)O1)O)C)OC(=O)C)C)O	4.5999999	21024047;58619145;73734158	COCONUT:(CNP0105666);Natural Products:(UNPD68174);PubChem:(21024047 58619145 73734158);SuperNatural:(SN00387532)	3178498	459.27221	622.850625	6879_sirius_7273	7273
-7353	1	1	1	1	0.14481794317261942	-174.50435975388658	0.9999999999999999	40.99064750868677	C15H15NO3	[M + H]+	AVVOMQBZPZJLJP	InChI=1S/C15H15NO3/c1-18-12-9-6-10-13(19-2)14(12)15(17)16-11-7-4-3-5-8-11/h3-10H,1-2H3,(H,16,17)	Oprea1_419362	COC1=C(C(=CC=C1)OC)C(=O)NC2=CC=CC=C2	2.89207244	835468	MeSH:(835468);PubChem:(835468);PubMed	70	258.11267	549.1449023437501	5449_sirius_5704	5704
-7354	1	1	1	2	0.14477182291249294	-289.81771777455293	0.9819095477386938	60.1333020428415	C27H32N2O3	[M + H]+	GNBPJHKVFXVHLO	InChI=1S/C27H32N2O3/c1-30-26-14-13-24(21-27(26)31-2)32-25(22-9-5-3-6-10-22)15-16-28-17-19-29(20-18-28)23-11-7-4-8-12-23/h3-14,21,25H,15-20H2,1-2H3	1-[3-(3,4-dimethoxyphenoxy)-3-phenylpropyl]-4-phenylpiperazine	COC1=C(C=C(C=C1)OC(CCN2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4)OC	5.4000001	3074449	PubChem:(3074449);PubChem class - safety and toxic	67108866	433.24895	498.03	4536_sirius_4713	4713
-7355	1	1	2	2	0.14475002658621022	-55.7093289466255	0.9999999999999999	136.33301514353477	C15H26O2	[M - H2O + H]+	KSMZUKWIDPCGBS	InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-12,16H,5-9H2,1-4H3	Spectrum_000708	CC1(CC2C1CCC3(C(CCC2(O3)C)O)C)C	2.79999995	5176389;10823865	COCONUT:(CNP0337432);PubChem:(5176389 10823865);SuperNatural:(SN00220568);additional;Training Set;PubMed	3686466	221.1904	606.21	6522_sirius_6879	6879
-7356	1	1	1	1	0.14470140322089547	-340.2098606574185	0.9999999999999999	103.06542828727395	C29H39NO2	[M + H]+	ATKRAZULXLACEY	InChI=1S/C29H39NO2/c1-18(31)22-11-12-23-20-10-9-19-17-29(25-8-6-5-7-21(25)26(32)30(29)4)16-15-27(19,2)24(20)13-14-28(22,23)3/h5-8,19-20,22-24H,9-17H2,1-4H3	null	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)C)C	6.0999999	46927713;70693227	COCONUT:(CNP0321319);Natural Products:(UNPD229254);PubChem:(46927713 70693227);PubMed	2129986	434.30595	943.0340624999999	11903_sirius_12779	12779
-7357	1	1	1	1	0.14469515921063775	-87.79341568984759	0.9999999999999999	156.85022832237254	C17H14O4	[M + H]+	INETVQKSJAGWIA	InChI=1S/C17H14O4/c1-19-14-4-2-3-12(9-14)5-7-15(18)13-6-8-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3	1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)prop-2-en-1-one	COC1=CC=CC(=C1)C=CC(=O)C2=CC3=C(C=C2)OCO3	3.5	4811078;6214024	COCONUT:(CNP0047769);PubChem:(4811078 6214024);PubMed	2097218	283.09691	734.7275	9151_sirius_9776	9776
-7358	1	1	2	2	0.14467282095540504	-45.9077857437045	0.9999999999999999	210.86223996088052	C30H50O3	[M - H2O + H]+	TWKNDDJHVQUEJF	InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3	Heliantriol B2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO	7.69999981	325735;5270612;9890381;21140793;42622710;44178931;49769325;73946800	COCONUT:(CNP0291908);HMDB:(35034);Natural Products:(UNPD36617 UNPD16400 UNPD88089);PubChem:(325735 5270612 9890381 21140793 42622710 44178931 49769325 73946800);SuperNatural:(SN00162208 SN00354293 SN00283222);PubChem class - bio and metabolites;MeSH:(325735 5270612 9890381);PubMed;KEGG Mine	8609890382	441.37327	1004.6693359375	12798_sirius_13805	13805
-7359	1	1	1	1	0.14464567149981244	-83.69628371405148	0.9999999999999999	205.3954392651335	C18H16O4	[M + H]+	OFVOGSOIXOYRRC	InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3	4-18-00-01864 (Beilstein Handbook Reference)	CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC	3.5	5284654	COCONUT:(CNP0341536);PubChem:(5284654);SuperNatural:(SN00214622);CHEBI:(34403);ZINC bio:(ZINC01631270);KEGG:(C14720);PubMed	3154274	297.11256	600.5521386718751	6405_sirius_6753	6753
-7360	1	1	1	1	0.144612400233587	-102.132676737963	0.9999999999999999	23.995031261053125	C17H33NO	[M + H]+	GFLXBRUGMACJLQ	InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3	ACMC-20akrw	CCCCCCCCCCCCCCCCN=C=O	8.69999981	74751	NORMAN:(NS00026338);PubChem class - safety and toxic;PubChem:(74751);PubMed	67371074	268.26385	915.378566231653	11445_sirius_12272	12272
-7361	1	1	1	1	0.14460544776334733	-260.4547716139886	0.9999999999999999	63.38722510816531	C15H17NO5	[M + H]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	292.11868	391.59546875	3234_sirius_3331	3331
-7362	1	3	1	2	0.14454223690102325	-151.03308823757422	0.5597989949748743	23.311669634980447	C26H54O9	[M + H3N + H]+	UJMHIOBAHVUDGS	InChI=1S/C26H54O9/c1-2-3-4-5-6-7-8-9-11-28-13-15-30-17-19-32-21-23-34-25-26-35-24-22-33-20-18-31-16-14-29-12-10-27/h27H,2-26H2,1H3	Decyloctaglycol	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	3.01060987	168163	NORMAN:(NS00021910);PubChem class - safety and toxic;PubChem:(168163)	67371010	528.4113	772.5543749999999	9638_sirius_10307	10307
-7363	1	1	1	1	0.144470600247515	-334.96525565631646	0.9999999999999999	29.88134291105645	C26H35NO4	[M + Na]+	APMMVXSVJLZZRR	InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3	Diproteverina	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC	5.5	50463	MeSH:(50463);PubChem:(50463);PubMed	70	448.24628	859.9575	10695_sirius_11461	11461
-7364	1	1	1	2	0.14446405892460043	-370.33499459770917	0.9809045226130655	30.062526745713413	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.26632	553.8048828125	5557_sirius_5826	5826
-7365	1	1	3	3	0.14446403626000306	-51.28843636002282	0.9999999999999999	163.29656401449435	C21H26O6	[M - H4O2 + H]+	SFMHPISSGZFAHZ	InChI=1S/C21H26O6/c1-24-18-7-4-13(9-20(18)26-3)8-15-12-27-21(16(15)11-22)14-5-6-17(23)19(10-14)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3	4-[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol	COC1=C(C=C(C=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC	2.70000005	21722907;102216172	COCONUT:(CNP0080484);PubChem:(21722907 102216172);KEGG Mine	8592031746	339.1594	579.86494140625	6029_sirius_6351	6351
-7366	1	3	1	2	0.1443908118365279	-301.48322815163345	0.17638190954773872	95.53311940667135	C18H27N3O6	[M + Na]+	MQGGXGKQSVEQHR	InChI=1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)	L-Leucine, N-(N-L-tyrosyl-L-seryl)-	CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)N	-0.0688364059	10045387;18232134	MeSH:(10045387);PubChem:(10045387 18232134);PubMed;PubChem class - drug	33554502	404.17924	574.87	5881_sirius_6180	6180
-7367	1	1	1	4	0.1443582270511406	-290.8973969513888	0.9155778894472364	28.953694810068846	C31H29N3O5	[M + H]+	MTBABACQBXEMGM	InChI=1S/C31H29N3O5/c1-36-27-15-20-12-13-32-26(23(20)17-29(27)38-3)14-21-16-28(37-2)30(39-4)18-25(21)34-31(35)33-24-11-7-9-19-8-5-6-10-22(19)24/h5-13,15-18H,14H2,1-4H3,(H2,33,34,35)	1-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-naphthalen-1-ylurea	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)NC4=CC=CC5=CC=CC=C54)OC)OC)OC	5.80000019	1784516	COCONUT:(CNP0371967);PubChem:(1784516);SuperNatural:(SN00059948);ZINC bio:(ZINC02129568)	3153922	524.21844	470.585	4150_sirius_4295	4295
-7368	1	1	1	1	0.14433902433643092	-23.672961259260294	0.9999999999999999	52.217532620594795	C26H28O15	[M + H]+	RQLWDYSEFWBFBP	InChI=1S/C26H28O15/c27-6-16-20(35)21(36)25(41-26-22(37)19(34)14(33)7-38-26)24(40-16)18-12(31)4-11(30)17-13(32)5-15(39-23(17)18)8-1-2-9(28)10(29)3-8/h1-5,14,16,19-22,24-31,33-37H,6-7H2	Adonivernith	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O	-1.70000005	15596598;44257919;44257929;101670403;102146326;101423628;133562182	COCONUT:(CNP0246289);KNApSAcK:(6194);Natural Products:(UNPD108178 UNPD108756);PubChem:(15596598 44257919 44257929 101670403 102146326 101423628 133562182);SuperNatural:(SN00390300 SN00347158);additional;Training Set;PubMed	3719250	581.15133	268.62513671875	1567_sirius_1607	1607
-7369	1	1	1	1	0.14423359606261604	-54.19007512234682	0.9999999999999999	72.61045032725426	C15H22O	[M + H]+	VAIOFGRNCJWCNU	InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12H,1,5-9H2,2-4H3	null	CC1=C2CC(CC(=O)C2(CCC1)C)C(=C)C	3.0999999	91752524	COCONUT:(CNP0334933);PubChem:(91752524);SuperNatural:(SN00163228)	3145730	219.17467	747.3257421875	9320_sirius_9962	9962
-7370	1	1	1	1	0.14415140108021332	-193.03445025645223	0.9999999999999999	24.34667288791336	C14H17NO4	[M + Na]+	DHMCGPVUHSTCIP	InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)	null	CC(C)CNC(=O)C=CC1=CC(=C2C(=C1)OCO2)O	2.4000001	44513069	COCONUT:(CNP0314057);KNApSAcK:(48403);Natural Products:(UNPD72766);PubChem:(44513069);SuperNatural:(SN00310425);MeSH:(44513069);PubMed;KEGG Mine	8593113174	286.10548	409.443125	3424_sirius_3537	3537
-7371	1	1	1	1	0.1441114208839815	-310.03361182266696	0.9999999999999999	185.62513110218484	C37H55NO8	[M + H]+	WLTUZUAMTIPVOS	InChI=1S/C37H54NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40,42-43H,7-10,12-19H2,1-5H3/q-1/p+1	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C([NH2+]3)[O-])O)(C)O	0.0	""	COCONUT:(CNP0180556)	2097152	642.40082	951.39375	12050_sirius_12942	12942
-7372	1	1	1	4	0.14408778777239842	-470.68159259339114	0.7216080402010051	76.48074167099215	C10H13N2O4PS	[M + H]+	BHMIEZASVUEXOJ	InChI=1S/C10H13N2O4PS/c1-7(2)11-17(18)15-6-8-5-9(12(13)14)3-4-10(8)16-17/h3-5,7H,6H2,1-2H3,(H,11,18)	6-nitro-N-propan-2-yl-2-sulfanylidene-4H-1,3,2	CC(C)NP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]	3.0	175830;134611795	PubChem class - safety and toxic;PubChem:(175830 134611795);PubMed	67108930	289.04024	427.1645556640625	3585_sirius_3701	3701
-7373	1	1	1	1	0.14407485541911522	-136.78439577099476	0.9999999999999999	67.65428767974852	C25H38O6	[M + H]+	UVGGJHWAFDJNPJ	InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)21-14-13-20(23(26)27)15-22(21)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)	3,4-bis(2-ethylhexoxycarbonyl)benzoic acid	CCCCC(CC)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OCC(CC)CCCC	6.90077353	22491882	PubChem:(22491882);NORMAN:(NS00055708)	262146	435.27517	623.245	6885_sirius_7279	7279
-7374	1	1	1	1	0.14406444807655974	-343.7444843706399	0.9999999999999999	74.80315622713748	C24H35NO6	[M + H]+	LSBVKORITUHVTC	InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)	2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]-N-propan-2-ylacetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC(C)C)OC)C(=O)O1	4.19999981	4964692;7094847	COCONUT:(CNP0325071);PubChem:(4964692 7094847);SuperNatural:(SN00073221);PubMed;ZINC bio:(ZINC04085279)	3153986	434.2547	530.120263595581	5074_sirius_5293	5293
-7375	1	1	1	1	0.14406036448392004	-515.023525077067	0.0	38.15666507442948	C40H50N2O8	[M + Na]+	JTQOOXGWUJYLPC	InChI=1S/C40H50N2O8/c1-41-26-7-9-27-24(14-26)3-4-25(19-43)36(27)29-15-22(6-10-32(29)45)23-5-8-28-33(46)17-35(50-34(28)16-23)37-30(13-21-11-12-42-18-21)40(49-2)39(48)38(47)31(37)20-44/h4,6-7,9-12,15,18,23-24,26-28,33-36,41-48H,3,5,8,13-14,16-17,19-20H2,1-2H3	null	CNC1CC2CC=C(C(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O)CO	4.99342489	""	COCONUT:(CNP0097701)	2097152	709.349	851.46	10576_sirius_11330	11330
-7376	1	1	1	1	0.14400084827858947	-310.1621876915848	0.9999999999999999	30.319503656591415	C29H30N2O5	[M + H]+	HWZFQPOIWKQBGD	InChI=1S/C29H30N2O5/c1-3-4-8-23-11-15-25(16-12-23)35-21-28(32)31-30-20-24-13-17-26(27(19-24)34-2)36-29(33)18-14-22-9-6-5-7-10-22/h5-7,9-20H,3-4,8,21H2,1-2H3,(H,31,32)	[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate	CCCCC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OC(=O)C=CC3=CC=CC=C3)OC	6.5999999	3517661;5849244;9624066	PubChem:(3517661 5849244 9624066);PubChem class - safety and toxic	67108866	487.22325	573.92875	5875_sirius_6174	6174
-7377	1	3	1	3	0.1439665433939648	-550.132284018843	0.6819095477386935	21.677190309451625	C29H35N3O8	[M + Na]+	HBXMSJLNXYLVTA	InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3	4((S)-2-Hydroxy-3-phenoxypropylamino)butylmethyl-2,6-dimethyl-((S)-4-(m-nitrophenyl))-1,4-dihydropyridine-3,5-dicarboxylic acid	CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	4.45465279	9850612;9915614;10053364;10099148;10257068	MeSH:(9915614);PubChem:(9850612 9915614 10053364 10099148 10257068);PubMed	70	576.23016	505.3678515625	4606_sirius_4789	4789
-7378	1	1	1	1	0.1439399750658802	-323.1132909232594	0.9984924623115577	37.78695456721965	C22H28N2O6S	[M + H]+	CJGSZAGZCQBGGW	InChI=1S/C22H28N2O6S/c1-15-7-5-6-12-24(15)31(26,27)18-10-8-17(9-11-18)23-22(25)16-13-19(28-2)21(30-4)20(14-16)29-3/h8-11,13-15H,5-7,12H2,1-4H3,(H,23,25)	Oprea1_731232	CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC	3.0999999	1075631;1075632;2921112	PubChem:(1075631 1075632 2921112);PubMed;CHEBI:(116374)	98	449.17472	349.999609375	2755_sirius_2835	2835
-7379	1	1	1	1	0.14392861386655734	-131.4904807806773	0.9984924623115579	71.90510281849578	C26H50O8	[M + H3N + H]+	JOQZJJZBJBXADU	InChI=1S/C26H50O8/c1-2-3-4-5-6-7-8-9-10-13-16-20(17-14-11-12-15-18-22(28)29)33-26-25(32)24(31)23(30)21(19-27)34-26/h20-21,23-27,30-32H,2-19H2,1H3,(H,28,29)	null	CCCCCCCCCCCCC(CCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)O	5.80000019	102025025	COCONUT:(CNP0397173);Natural Products:(UNPD183487);PubChem:(102025025);SuperNatural:(SN00402034)	3178498	508.38503	671.53125	7895_sirius_8387	8387
-7380	1	1	1	1	0.14389605575118866	-231.0987545979856	0.9999999999999999	36.21581306518737	C40H56O8	[M + Na]+	YFHPZWBRSMIKOC	InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)	null	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2C1C)C)C(=O)O	7.4000001	101995318	COCONUT:(CNP0266324);Natural Products:(UNPD32299);PubChem:(101995318)	2129922	687.3877	981.0809375	12488_sirius_13439	13439
-7381	1	1	1	1	0.14385790166422868	-517.0481309076677	0.9999999999999999	49.92730966483369	C35H40N2O7	[M + H]+	MVQMGUPZGUUZKA	InChI=1S/C35H40N2O7/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-30(39)33(34(41)32(26)35(42)44-23)29(25-11-13-28(43-2)14-12-25)22-31(40)37-20-17-24-15-18-36-19-16-24/h4,8,11-16,18-19,21,23,29,39,41H,3,5-7,9-10,17,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=NC=C3)C4=CC=C(C=C4)OC)O	5.4000001	135640114	PubChem:(135640114);COCONUT:(CNP0244209)	2097154	601.29159	658.00703125	7574_sirius_8028	8028
-7382	1	1	1	1	0.14381658862113433	-73.98445900064068	0.9999999999999999	20.020880944520325	C16H26O7	[M + Na]+	JEQIDQCYBGSUNF	InChI=1S/C16H26O7/c1-16(2)8-4-9(16)10(3-7(8)5-17)22-15-14(21)13(20)12(19)11(6-18)23-15/h3,8-15,17-21H,4-6H2,1-2H3	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol	CC1(C2CC1C(=CC2OC3C(C(C(C(O3)CO)O)O)O)CO)C	-1.29999995	21631113	COCONUT:(CNP0315836);Natural Products:(UNPD75240);PubChem:(21631113);SuperNatural:(SN00304515)	3178498	353.15744	290.6759184265137	1894_sirius_1943	1943
-7383	1	1	1	4	0.14379236692719197	-272.39227339831507	0.07788944723618091	14.81839872472376	C37H38N2O6	[M + H]+	YVPXVXANRNDGTA	InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3	Cepharantin	CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3	6.5	10206;360849;7098680;12300002;11877140;44592946;51066571;60044670	SuperNatural:(SN00098407);ZINC bio:(ZINC30726863);additional;MeSH:(10206);PubMed;COCONUT:(CNP0188010);KNApSAcK:(1836);Natural Products:(UNPD195170);PubChem:(10206 360849 7098680 12300002 11877140 44592946 51066571 60044670);CHEBI:(3546);KEGG:(C09391);PubChem class - safety and toxic;Training Set	70836598	607.27876	623.595	6891_sirius_7285	7285
-7384	1	1	1	1	0.14372582521853058	-168.25143005574438	0.9999999999999999	93.61283235534735	C28H46O3	[M + H]+	LLPKQBJHBHLEIV	InChI=1S/C28H46O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-26,29-31H,3,7-10,13-17H2,1-2,4-6H3	(5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	5.5	5283793;9845600;10094239;10137584;12993354;14701435;14701436;10432868;58992545;91561457;102461641	MeSH:(14701436);PubChem:(5283793 9845600 10094239 10137584 12993354 14701435 14701436 10432868 58992545 91561457 102461641);PubMed	70	431.3529	979.8106250000001	12463_sirius_13408	13408
-7385	1	1	1	4	0.14366142409173172	-457.34175400547434	0.6050251256281407	24.776139933038017	C33H38N6O4	[M + Na]+	JYRSHQHBOCBIJL	InChI=1S/C33H38N6O4/c1-16(2)13-22-28(42)38-23(26(40)34-22)14-32(18-9-5-7-11-20(18)35-30(32)38)33-15-24-27(41)37-25(17(3)4)29(43)39(24)31(33)36-21-12-8-6-10-19(21)33/h5-12,16-17,22-25,30-31,35-36H,13-15H2,1-4H3,(H,34,40)(H,37,41)	null	CC(C)CC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)C56CC7C(=O)NC(C(=O)N7C5NC8=CC=CC=C68)C(C)C)C(=O)N1	4.30000019	11387673;21777889;44477652;102420872;102420874	COCONUT:(CNP0166262);Natural Products:(UNPD167081);PubChem:(11387673 21777889 44477652 102420872 102420874);SuperNatural:(SN00278249);PubMed	3178562	605.28624	524.01	4933_sirius_5141	5141
-7386	1	1	3	3	0.14364736908120518	-78.34642721911058	0.9999999999999999	159.8840819366363	C15H24O5	[M - H2O + H]+	QUIVGWOGXNIYFU	InChI=1S/C15H24O5/c1-13(2,19)15(20)10-5-4-9(12(17)18)6-7-14(10,3)8-11(15)16/h6,10-11,16,19-20H,4-5,7-8H2,1-3H3,(H,17,18)	null	CC12CC=C(CCC1C(C(C2)O)(C(C)(C)O)O)C(=O)O	1.10000002	125416481;125416482;125416483;125416484;129008964	COCONUT:(CNP0104766);Training Set;PubChem:(125416481 125416482 125416483 125416484 129008964)	2113538	267.15958	272.029375	1636_sirius_1678	1678
-7387	1	1	1	1	0.143584490950429	-438.02583122602584	0.9994974874371858	35.69055693914936	C20H25NO8	[M + H]+	LRXKGKMIXXSWGY	InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)	null	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=CC2=CC=CC=C2)O	-0.400000006	50912832;137347872;139033308	PubChem:(50912832 137347872 139033308);PubChem class - bio and metabolites	16777218	408.16603	491.915	4422_sirius_4587	4587
-7388	1	1	1	1	0.14356549141283664	-371.35220157529517	0.993467336683417	34.808667379716	C24H27NO8	[M + H]+	JUUOWVIBIPDOSQ	InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3	null	CC(=O)OC(C1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C4=C(C(=C(C=C4)OC)OC)C=O	2.4000001	14106960;14106961	COCONUT:(CNP0110592);Natural Products:(UNPD43755 UNPD79021);PubChem:(14106960 14106961);SuperNatural:(SN00335623 SN00346445);CHEBI:(141645);KEGG:(C21591);Biocyc:(CPD-14832)	3180834	458.18149	327.573125	2463_sirius_2536	2536
-7389	1	1	1	1	0.14351487562581738	-155.19540008046536	0.9999999999999999	13.881133911968412	C22H26O7	[M + Na]+	MUQKNNNEHVXLOL	InChI=1S/C22H26O7/c1-9-11(3)17(23)13(5)19(27-7)16(9)22(26)29-18-12(4)10(2)15(21(24)25)20(28-8)14(18)6/h23H,1-8H3,(H,24,25)	null	CC1=C(C(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)O)OC)C)OC)C)O)C	4.5999999	10787281	COCONUT:(CNP0162162 CNP0361576);PubChem:(10787281);SuperNatural:(SN00038049);ZINC bio:(ZINC31166761);additional;Training Set	3694594	425.15769	564.785	5730_sirius_6014	6014
-7390	1	1	1	1	0.14348958521844413	-411.81890510223974	0.021608040201005027	28.827389417386915	C22H24N2O9	[M + H]+	OWFJMIVZYSDULZ	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)	Adamycin	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	-1.96336341	54675779;54678402;54678403;54682550;54686003;54692920;54693027;54693885;54693886;54693887;54693888;54693889;54693890;54693891;54693892;54694694;54705189;54706016;54710625;54712927;54713169;54723757;54726496;54729258;54732973;54736989;54737548;54738096;54741844;60002815;57774142;57774152;59653981;71751424;71772140;70994370;76973486;92222310;92336256;92336257;98550078;97049570;99722565;98386030;99866195;102062554;100824914;118855439;121596244;124540964;124604717;122362413;124918594;124929504;124929505;124929506;124929507;124288856;124288857;124352392;124352393;126757796;126969200;129010396;129134565;129558558;129627113;129651128;133269681;131707034;133686961;133689332;137226072;135391176;137244778;138751517;137704576	HMDB:(14733);PubChem class - food;SuperNatural:(SN00024311);additional;HSDB:(79-57-2);MeSH:(54675779 54678403 121596244);PubMed;NORMAN:(NS00000674 NS00015111 NS00000179 NS00008469);COCONUT:(CNP0037324 CNP0129274 CNP0145232 CNP0262856);Natural Products:(UNPD152377);PubChem:(54675779 54678402 54678403 54682550 54686003 54692920 54693027 54693885 54693886 54693887 54693888 54693889 54693890 54693891 54693892 54694694 54705189 54706016 54710625 54712927 54713169 54723757 54726496 54729258 54732973 54736989 54737548 54738096 54741844 60002815 57774142 57774152 59653981 71751424 71772140 70994370 76973486 92222310 92336256 92336257 98550078 97049570 99722565 98386030 99866195 102062554 100824914 118855439 121596244 124540964 124604717 122362413 124918594 124929504 124929505 124929506 124929507 124288856 124288857 124352392 124352393 126757796 126969200 129010396 129134565 129558558 129627113 129651128 133269681 131707034 133686961 133689332 137226072 135391176 137244778 138751517 137704576);CHEBI:(133011 27701);PubChem class - bio and metabolites;EcoCyc Mine;KEGG:(C06624);PubChem class - safety and toxic;Training Set;PubChem class - drug	17435509614	461.15614	274.26750000000004	1658_sirius_1700	1700
-7391	1	1	1	1	0.14348873821033004	-467.29559775953317	0.5522613065326634	40.8943658188619	C28H25NO7	[M + H]+	SGXYKVLUHHFQAA	InChI=1S/C28H25NO7/c1-33-21-11-9-20(10-12-21)24-17-27(31)36-25-16-22(13-14-23(24)25)35-26(30)8-5-15-29-28(32)34-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17H,5,8,15,18H2,1H3,(H,29,32)	[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylamino)butanoate	COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OC(=O)CCCNC(=O)OCC4=CC=CC=C4	4.30000019	1750413	COCONUT:(CNP0261982);PubChem:(1750413);SuperNatural:(SN00052881);ZINC bio:(ZINC02093603)	3153922	488.17069	572.7701489257813	5846_sirius_6140	6140
-7392	1	1	1	1	0.14333866094180778	-231.43112132370808	0.9964824120603013	53.51943815036391	C12H20N2O3	[M + Na]+	ZIOVKDDTXNWBNJ	InChI=1S/C12H20N2O3/c1-4-6-7-14-11(16)9(8(3)5-2)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17)	1-Butyl-5-sec-butylbarbituric acid	CCCCN1C(=O)C(C(=O)NC1=O)C(C)CC	2.20000005	49171	PubChem:(49171);PubChem class - safety and toxic	67108866	263.13661	548.6673828125	5446_sirius_5701	5701
-7393	1	1	1	1	0.14324620281575745	-265.1022257080437	0.0	71.17411174296932	C36H32O8	[M + H]+	IQGIDDQTBYSBFW	InChI=1S/C36H32O8/c1-20-28(40-21(2)37)17-30-32(34(20)41-22(3)38)26-19-36(43-30,24-13-9-6-10-14-24)44-31-18-29(39-4)25-15-16-27(42-35(25)33(26)31)23-11-7-5-8-12-23/h5-14,17-18,26-27H,15-16,19H2,1-4H3	null	CC1=C(C=C2C(=C1OC(=O)C)C3CC(O2)(OC4=CC(=C5CCC(OC5=C34)C6=CC=CC=C6)OC)C7=CC=CC=C7)OC(=O)C	6.69999981	11801599	PubChem:(11801599);COCONUT:(CNP0000068)	2097154	593.21793	734.4852734375	9145_sirius_9770	9770
-7394	1	1	1	1	0.14322133788621305	-450.73846018989246	0.9999999999999999	93.95989636654411	C26H35NO3	[M + H]+	FTNJPIBIZVZHFX	InChI=1S/C26H35NO3/c1-21(28)27(19-23-10-12-24(29-4)13-11-23)16-14-26(15-17-30-25(2,3)20-26)18-22-8-6-5-7-9-22/h5-13H,14-20H2,1-4H3	Oprea1_322443	CC(=O)N(CCC1(CCOC(C1)(C)C)CC2=CC=CC=C2)CC3=CC=C(C=C3)OC	4.5999999	1119778;1119779;2877765	COCONUT:(CNP0342002);PubChem:(1119778 1119779 2877765);SuperNatural:(SN00048564 SN00048563);PubMed;ZINC bio:(ZINC00856788 ZINC00856789)	3153986	410.26948	917.5301068460941	11467_sirius_12297	12297
-7395	1	1	1	1	0.14321757455294273	-465.50817427460834	0.9999999999999999	117.32642356871067	C35H40N2O7	[M + H]+	MVQMGUPZGUUZKA	InChI=1S/C35H40N2O7/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-30(39)33(34(41)32(26)35(42)44-23)29(25-11-13-28(43-2)14-12-25)22-31(40)37-20-17-24-15-18-36-19-16-24/h4,8,11-16,18-19,21,23,29,39,41H,3,5-7,9-10,17,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=NC=C3)C4=CC=C(C=C4)OC)O	5.4000001	135640114	PubChem:(135640114);COCONUT:(CNP0244209)	2097154	601.29186	713.8707812499999	8800_sirius_9390	9390
-7396	1	1	1	1	0.14319356440301043	-478.55904300611746	0.921608040201005	32.456220580782876	C30H36N2O5	[M + Na]+	GDBNAVHQJKDQGK	InChI=1S/C30H36N2O5/c1-35-27-13-11-23(17-28(27)36-2)30(14-6-7-15-30)20-32-18-25(33)22-10-12-26(24(16-22)29(31)34)37-19-21-8-4-3-5-9-21/h3-5,8-13,16-17,25,32-33H,6-7,14-15,18-20H2,1-2H3,(H2,31,34)	Oprea1_803068	COC1=C(C=C(C=C1)C2(CCCC2)CNCC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)C(=O)N)O)OC	4.30000019	3925576;3925577;40806552;40873574	COCONUT:(CNP0051947 CNP0227817);PubChem:(3925576 3925577 40806552 40873574);SuperNatural:(SN00077558 SN00083017);ZINC bio:(ZINC08739980 ZINC08919900)	3153922	527.25209	516.5059375	4798_sirius_4999	4999
-7397	1	1	1	1	0.14311326126217097	-238.06744559698916	0.9999999999999999	151.4115047403564	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26402	912.4472191982418	11399_sirius_12219	12219
-7398	1	1	1	1	0.1431022092733542	-145.11368326022418	0.9999999999999999	26.277589875864976	C20H24O5	[M + Na]+	XBXXXXXDBUJKFO	InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3	[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate	CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C(=CC)C)OC	4.4000001	5316044	COCONUT:(CNP0184306);Natural Products:(UNPD121671);PubChem:(5316044);SuperNatural:(SN00160114)	3178498	367.15207	626.65673828125	6989_sirius_7394	7394
-7399	1	1	1	1	0.14306259709577474	-708.2709595897813	0.9999999999999999	81.84002980929628	C39H62N2O5	[M + H]+	YRWWYUHAPONEDI	InChI=1S/C39H62N2O5/c1-7-8-9-28-16-35(46-34(28)22-40-14-12-30(13-15-40)41-20-26(5)45-27(6)21-41)38-19-31-25(4)10-11-32(31)37(23-42)18-29(38)17-33(24(2)3)39(37,38)36(43)44/h17,23-32,34-35H,7-16,18-22H2,1-6H3,(H,43,44)	null	CCCCC1CC(OC1CN2CCC(CC2)N3CC(OC(C3)C)C)C45CC6C(CCC6C7(C4(C(=CC5C7)C(C)C)C(=O)O)C=O)C	3.9000001	25022376;44582274;44157055;44247560;89142199	MeSH:(44582274);PubChem:(25022376 44582274 44157055 44247560 89142199);PubMed	70	639.47454	1014.56875	12887_sirius_13901	13901
-7400	1	1	3	3	0.14305082059604246	-121.53284846302223	0.9999999999999999	105.51017806968382	C22H33NO	[M + H]+	TWBUZSGAPOMQHC	InChI=1S/C22H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h10-13,16-19,21H,4-7,14-15,20H2,1-3H3,(H,23,24)	null	CCCCCC#CC=CC=CCCC=CC=CC(=O)NCC(C)C	6.21800041	""	COCONUT:(CNP0285570);Natural Products:(UNPD173604 UNPD154873)	2129920	328.26411	777.76875	9716_sirius_10398	10398
-7401	1	2	1	2	0.14290860931820407	-656.239229202243	0.02412060301507538	12.234735425733483	C35H44O17	[M + H]+	FZLKCOPKIRALLL	InChI=1S/C35H44O17/c1-17-28(41)29(42)33(50-19(3)37)35(48-17)52-32-30(43)34(46-13-12-21-7-10-23(39)25(15-21)45-5)51-26(31(32)49-18(2)36)16-47-27(40)11-8-20-6-9-22(38)24(14-20)44-4/h6-11,14-15,17,26,28-35,38-39,41-43H,12-13,16H2,1-5H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)COC(=O)C=CC3=CC(=C(C=C3)O)OC)OCCC4=CC(=C(C=C4)O)OC)O)OC(=O)C)O)O	1.29999995	14992065	COCONUT:(CNP0271480);Natural Products:(UNPD140851);PubChem:(14992065);SuperNatural:(SN00265578)	3178498	737.26132	712.47	8756_sirius_9340	9340
-7402	1	1	1	1	0.142908056769126	-53.64942585597295	0.9999999999999999	108.61376988871217	C17H14O4	[M + H]+	LPNBCGIVZXHHHO	InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3	Oprea1_523121	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC	3.0999999	136419;46702269	COCONUT:(CNP0264833);KNApSAcK:(9387);Natural Products:(UNPD21885);PubChem:(136419 46702269);SuperNatural:(SN00000529);ZINC bio:(ZINC00057588);additional;Training Set;PubMed;KEGG Mine	8593662034	283.09711	580.0125	6020_sirius_6341	6341
-7403	1	1	1	1	0.14283728390847458	-200.92834706339178	0.9999999999999999	55.29758513284877	C12H14N2O3	[M + H]+	PNVSDRLLBNUJBE	InChI=1S/C12H14N2O3/c1-8(15)7-12(17)14-11-5-3-10(4-6-11)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)	CBMicro_045177	CC(=O)CC(=O)NC1=CC=C(C=C1)NC(=O)C	0.699999988	78169	PubChem:(78169);NORMAN:(NS00031415)	262146	235.10808	434.75	3662_sirius_3780	3780
-7404	1	1	1	1	0.14280344569306178	-455.3072913219207	0.9999999999999999	106.94229290901416	C27H37NO3	[M + H]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	424.28483	943.4263555908203	11912_sirius_12788	12788
-7405	1	1	1	1	0.14275319842408604	-654.8179148352609	0.9999999999999999	46.396763449489555	C34H45NO3	[M + H]+	PIGOZIWDRXVYIB	InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3	5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one	CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC	9.30000019	44147320;57353671	PubChem:(44147320 57353671);NORMAN:(NS00061334)	262146	516.34831	1008.596875	12836_sirius_13844	13844
-7406	1	2	1	3	0.14274560079143103	-181.01576082622506	0.01457286432160804	16.544308710864613	C22H22N2O3	[M + K]+	KUUVJVCDGHFMMI	InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3	N,N-dibenzyl-2-ethoxy-4-nitroaniline	CCOC1=C(C=CC(=C1)[N+](=O)[O-])N(CC2=CC=CC=C2)CC3=CC=CC=C3	5.19999981	3021031	NORMAN:(NS00039090);PubChem class - safety and toxic;PubChem:(3021031)	67371010	401.12703	532.89625	5123_sirius_5343	5343
-7407	1	1	1	1	0.14273805681339666	-225.94193978752864	0.9999999999999999	46.00894220657419	C15H19NO4	[M + K]+	RPJMLWMATNCSIS	InChI=1S/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)	Cyclohexanecarboxylic acid, 2-[[(phenylmethoxy)carbonyl]amino]-	C1CCC(C(C1)C(=O)O)NC(=O)OCC2=CC=CC=C2	3.0	2733677;10826376;12512607;18599068;40481402;51341834	PubChem:(2733677 10826376 12512607 18599068 40481402 51341834);COCONUT:(CNP0162268)	2097154	316.09515	497.52625	4527_sirius_4702	4702
-7408	1	1	1	1	0.14272483285480178	-215.264086362982	0.9999999999999999	14.425818658970027	C25H40O5	[M + Na]+	HNYWCLCFGNCFCF	InChI=1S/C25H40O5/c1-14(26)30-16-12-18-23(4)10-9-19(27)22(2,3)17(23)8-11-24(18,5)25(6)20(28)13-15(29-7)21(16)25/h15-18,20-21,28H,8-13H2,1-7H3	null	CC(=O)OC1CC2C3(CCC(=O)C(C3CCC2(C4(C1C(CC4O)OC)C)C)(C)C)C	3.89397979	""	COCONUT:(CNP0199240);Natural Products:(UNPD219087)	2129920	443.27751	663.04296875	7643_sirius_8102	8102
-7409	1	1	1	3	0.14268948272689821	-307.3778543253628	0.9547738693467337	49.625227093626165	C20H13N3O4	[M + Na]+	NIYLKUIWARGFLZ	InChI=1S/C20H13N3O4/c1-23-20-13(8-21-23)17(10-2-5-14-16(6-10)26-9-25-14)19-18(22-20)12-4-3-11(24)7-15(12)27-19/h2-8,21H,9H2,1H3	null	CN1C2=NC3=C4C=CC(=O)C=C4OC3=C(C2=CN1)C5=CC6=C(C=C5)OCO6	1.0	110205956	PubChem:(110205956);COCONUT:(CNP0407251)	2097154	382.07818	642.816875	7333_sirius_7779	7779
-7410	1	3	1	3	0.14263857879237254	-435.8342136978482	0.017085427135678392	30.022154057166418	C27H39NO11	[M + H]+	XGBWRXIJOYLKPR	InChI=1S/C27H39NO11/c1-14-23(31)25(33)26(34)27(39-14)38-9-5-6-16-7-8-18(35-2)22(24(16)32)28-21-19(36-3)11-15(10-17(30)13-29)12-20(21)37-4/h7-8,11-12,14,17,23,25-34H,5-6,9-10,13H2,1-4H3	null	CC1C(C(C(C(O1)OCCCC2=C(C(=C(C=C2)OC)NC3=C(C=C(C=C3OC)CC(CO)O)OC)O)O)O)O	1.95683193	""	COCONUT:(CNP0289920);Natural Products:(UNPD180043);SuperNatural:(SN00337697)	3178496	554.26188	541.415	5305_sirius_5543	5543
-7411	1	1	1	1	0.14262976149034784	-537.7725875756832	0.9999999999999999	109.8105547218028	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35434	772.511748046875	9635_sirius_10304	10304
-7412	1	1	1	1	0.14258308438272205	-409.63828117014566	0.9999999999999999	44.25523866098558	C30H34N2O8	[M + H]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	551.23984	625.96609375	6961_sirius_7365	7365
-7413	1	1	1	1	0.14256518443295077	-338.28858222885066	0.9999999999999999	86.54731829183655	C22H24N4O8	[M + H]+	DDEBCPLFRUBTMM	InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)	Mitoxantrone dicarboxylic acid	C1=CC(=C2C(=C1NCCNCC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O	-3.0	126805	MeSH:(126805);PubChem:(126805);PubMed	70	473.1674	214.9125	966_sirius_993	993
-7414	1	1	2	2	0.14249146193101134	-48.104654600490335	0.9999999999999999	185.44725055783758	C15H26O2	[M - H2O + H]+	KSMZUKWIDPCGBS	InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-12,16H,5-9H2,1-4H3	Spectrum_000708	CC1(CC2C1CCC3(C(CCC2(O3)C)O)C)C	2.79999995	5176389;10823865	COCONUT:(CNP0337432);PubChem:(5176389 10823865);SuperNatural:(SN00220568);additional;Training Set;PubMed	3686466	221.19034	806.8275	10026_sirius_10738	10738
-7415	1	1	1	1	0.1424823260810473	-332.855541616129	0.9999999999999999	26.66445049433176	C32H56N2O2	[M + H]+	HIHOWBSBBDRPDW	InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)	Cholesteryl N-(2-dimethylaminoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	9.0	115234;10098705;21954319;44330322;53878780;60123958;58107892;66634432;67322112;71110855;99566527;126969026;137795031;137795264	MeSH:(115234 21954319 67322112 71110855 126969026 137795264);PubChem class - safety and toxic;PubChem:(115234 10098705 21954319 44330322 53878780 60123958 58107892 66634432 67322112 71110855 99566527 126969026 137795031 137795264);PubMed;PubChem class - drug	100663366	501.44184	1030.0755322265625	13038_sirius_14061	14061
-7416	1	1	1	1	0.1424761452836813	-69.88002054054505	0.9999999999999999	36.920357754887064	C23H30O6	[M + Na]+	ZOPUPXKPXCSWAE	InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3	5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	5.19999981	153910;14352168;91734155	COCONUT:(CNP0206777);HMDB:(36462);Natural Products:(UNPD62281 UNPD146317);PubChem:(153910 14352168 91734155);SuperNatural:(SN00393352);PubChem class - bio and metabolites;PubMed	19955786	425.19406	685.5290625	8205_sirius_8740	8740
-7417	1	1	1	1	0.14240918866846258	-26.71862430740898	0.9999999999999999	86.47648491025595	C15H24	[M + H]+	XOTMHDVYZZBKEJ	InChI=1S/C15H24/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h7,10-11H,4-6,8-9,12H2,1-3H3	Trimethylcyclododeca-1,5,9-triene	CC1=CCCC(=CCCC(=CCC1)C)C	3.9000001	88771;6024614;5365777;6364537;12536882;123170423;134688289;139597866	NORMAN:(NS00026778);PubChem class - safety and toxic;PubChem:(88771 6024614 5365777 6364537 12536882 123170423 134688289 139597866)	67371010	205.1954	865.053046875	10775_sirius_11545	11545
-7418	1	3	1	3	0.14240242828178512	-266.92604530923313	0.040703517587939705	24.088962593007793	C18H35NO10	[M + H]+	YLXQQXHBWWYWAK	InChI=1S/C18H35NO10/c19-6-4-2-1-3-5-9-12(22)15(25)17(11(8-21)27-9)29-18-16(26)14(24)13(23)10(7-20)28-18/h9-18,20-26H,1-8,19H2	null	C(CCCN)CCC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O	-3.0999999	129845721	MeSH:(129845721);PubChem:(129845721);PubMed	70	426.23384	280.85625	1734_sirius_1778	1778
-7419	1	1	1	1	0.1424012169755508	-2.052425086301031	0.9994974874371858	139.82112298335812	C39H66O5	[M + H]+	JLNOLJTYJZCGLK	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3	Diacylglycerol(18:3n3/18:2n6)	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	12.3000002	53478148;134741399;135370343	COCONUT:(CNP0084448);HMDB:(7306);PubChem:(53478148 134741399 135370343);SuperNatural:(SN00217141);YMDB Mine;CHEBI:(89262);PubChem class - bio and metabolites	34379661354	615.499	858.8647655010805	10675_sirius_11437	11437
-7420	1	1	1	1	0.1423595536905392	-187.22631585747416	0.9999999999999999	79.01737054941927	C16H10N2O4	[M + H]+	IZTPKDQNFYJDAP	InChI=1S/C16H10N2O4/c19-7-17-9-1-3-11-13(5-9)16(22)14-6-10(18-8-20)2-4-12(14)15(11)21/h1-8H,(H,17,19)(H,18,20)	null	C1=CC2=C(C=C1NC=O)C(=O)C3=C(C2=O)C=CC(=C3)NC=O	1.20000005	44820624	PubChem:(44820624);PubChem class - bio and metabolites	16777218	295.07206	359.3075	2873_sirius_2958	2958
-7421	1	1	1	1	0.1423575282129547	-123.56682809522353	0.9999999999999999	68.25837950960687	C14H14O5	[M + H]+	MGZQSITVJGADQY	InChI=1S/C14H14O5/c1-17-10-6-12(19-3)14(16)13-9(10)4-8(7-15)5-11(13)18-2/h4-7,16H,1-3H3	null	COC1=CC(=C(C2=C(C=C(C=C12)C=O)OC)O)OC	2.1484015	""	COCONUT:(CNP0232325);Natural Products:(UNPD11436);SuperNatural:(SN00265037)	3178496	263.09151	614.2887499999999	6699_sirius_7074	7074
-7422	1	1	1	1	0.14232971078914425	-229.07452534243438	0.9994974874371858	22.74467856415533	C18H24N2O4	[M + H]+	KLJOPGKUGZYOPR	InChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)	5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid	C1CCCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC=CC=C2	1.79999995	22962	PubChem:(22962);PubChem class - safety and toxic	67108866	333.18146	547.5372961425782	5415_sirius_5663	5663
-7423	1	1	1	1	0.14232698626694987	-107.06055344440087	0.9999999999999999	36.91466263677484	C22H28O5	[M + Na]+	KKYNVNUZEODDKF	InChI=1S/C22H28O5/c1-7-8-16-9-10-18(19(12-16)23-3)27-15(2)11-17-13-20(24-4)22(26-6)21(14-17)25-5/h7,9-10,12-15H,1,8,11H2,2-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)CC=C)OC	5.19999981	51136383;52316236;52316237	COCONUT:(CNP0391384);PubChem:(51136383 52316236 52316237);SuperNatural:(SN00039096 SN00039097);ZINC bio:(ZINC49181103 ZINC49181106);additional;Training Set	3694594	395.18355	611.53	6645_sirius_7016	7016
-7424	1	7	1	10	0.14216537169076487	-566.1763176200968	0.0185929648241206	35.95937232751093	C35H41N3O7	[M + K]+	JCAGCLKMPJNYEK	InChI=1S/C35H41N3O7/c1-8-19(2)32(35(42)37-24-11-9-10-22(16-24)20(3)39)38-28-15-13-25-26(18-29(28)41)27(36-21(4)40)14-12-23-17-30(43-5)33(44-6)34(45-7)31(23)25/h9-11,13,15-19,27,32H,8,12,14H2,1-7H3,(H,36,40)(H,37,42)(H,38,41)	null	CCC(C)C(C(=O)NC1=CC=CC(=C1)C(=O)C)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	4.71716833	110207637;133538667	PubChem:(110207637 133538667);COCONUT:(CNP0126549)	2097154	654.26078	617.78859375	6756_sirius_7140	7140
-7425	1	1	1	1	0.1421543715989053	-309.2883403455327	0.9999999999999999	72.76193986642949	C31H43NO4	[M + H]+	YTXFWWUYCLBPKV	InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)	null	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C	6.9000001	53345102	PubChem:(53345102);PubChem class - bio and metabolites	16777218	494.32687	956.864296875	12148_sirius_13050	13050
-7426	1	1	1	1	0.142151502955854	-447.2156537990791	0.0	50.06460479791022	C29H43N5O6	[M + K]+	GCQKZEBOTMIJGB	InChI=1S/C29H43N5O6/c1-16(2)14-21-27(36)31-12-10-19-15-20(8-9-22(19)39-7)40-23-11-13-34(25(23)28(37)32-21)29(38)24(17(3)4)33-26(35)18(5)30-6/h8-10,12,15-18,21,23-25,30H,11,13-14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35)	null	CC(C)CC1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)NC)OC	2.9000001	6442884;13877684	COCONUT:(CNP0260897);KNApSAcK:(28742);Natural Products:(UNPD137238);PubChem:(6442884 13877684);SuperNatural:(SN00388797)	3178514	596.28434	951.2049999999999	12045_sirius_12937	12937
-7427	1	1	1	1	0.14213828853803728	-280.49000799189827	0.9999999999999999	40.570007951283486	C32H34N2O6	[M + H]+	DEWJJPMPIRTPPW	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	4.5	102480093	COCONUT:(CNP0258401);Natural Products:(UNPD214139 UNPD6882);PubChem:(102480093);SuperNatural:(SN00225193)	3178498	543.24997	662.1763768386841	7622_sirius_8077	8077
-7428	1	1	1	1	0.14212311486389556	-91.42992796792278	0.9999999999999999	196.53675425949382	C22H38O13	[M + H]+	SXYZSPUAXKAFMK	InChI=1S/C22H38O13/c1-10(6-7-32-21-18(29)16(27)14(25)12(8-23)33-21)4-3-5-11(2)20(31)35-22-19(30)17(28)15(26)13(9-24)34-22/h5,10,12-19,21-30H,3-4,6-9H2,1-2H3	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-2,6-dimethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoate	CC(CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)CCOC2C(C(C(C(O2)CO)O)O)O	-1.5	21630829;101673674	COCONUT:(CNP0351665);Natural Products:(UNPD57434);PubChem:(21630829 101673674);SuperNatural:(SN00273758)	3178498	511.23907	272.499375	1643_sirius_1685	1685
-7429	1	2	1	6	0.1421188596429895	-793.0167259858188	0.5914572864321608	49.441108192887924	C38H47NO17	[M + H]+	FGTVJABNGSKAHE	InChI=1S/C38H47NO17/c1-16-17(2)34(46)55-28-18(3)38-31(52-22(7)43)26(36(10,56-38)14-49-35(47)25-12-11-13-39-27(16)25)29(50-20(5)41)32(53-23(8)44)37(38,15-48-19(4)40)33(54-24(9)45)30(28)51-21(6)42/h11-13,16-18,26,28-33H,14-15H2,1-10H3	null	CC1C(C(=O)OC2C(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)C)C	0.977320254	""	COCONUT:(CNP0136326);Natural Products:(UNPD52860 UNPD196019);SuperNatural:(SN00317834 SN00379457)	3178496	790.2928	286.435	1833_sirius_1882	1882
-7430	1	1	1	1	0.14208415616031403	-159.20852614820691	0.9999999999999999	14.083919045168713	C15H15NO3	[M + Na]+	FORCEYYIYKUJGA	InChI=1S/C15H15NO3/c1-18-12-9-7-11(8-10-12)15(17)16-13-5-3-4-6-14(13)19-2/h3-10H,1-2H3,(H,16,17)	Oprea1_458951	COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2OC	2.89207244	346050	PubChem class - safety and toxic;PubChem:(346050);PubMed	67108930	280.09492	562.6584198212624	5697_sirius_5975	5975
-7431	1	1	2	2	0.14190889352130828	-47.66341270678489	0.9999999999999999	131.77013021204868	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41552	875.9208142460056	10898_sirius_11672	11672
-7432	1	1	3	3	0.14184712848693312	-100.19400205540141	0.9999999999999999	104.94577327825982	C20H24O6	[M - H4O2 + H]+	DGYASNDHNSXGSL	InChI=1S/C20H24O6/c1-11-18(12-5-7-14(21)16(9-12)24-3)26-19(20(11,2)23)13-6-8-15(22)17(10-13)25-4/h5-11,18-19,21-23H,1-4H3	null	CC1C(OC(C1(C)O)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	2.5	23817935;51723026;51723027;51723028;51723029;124871208;124871209	COCONUT:(CNP0234919);PubChem:(23817935 51723026 51723027 51723028 51723029 124871208 124871209);SuperNatural:(SN00038490 SN00038488 SN00038491 SN00038489);ZINC bio:(ZINC36378858 ZINC36378859 ZINC36378860 ZINC36378861);additional;Training Set	3694594	325.14386	647.5001660156249	7432_sirius_7881	7881
-7433	1	1	1	3	0.14183346330558458	-231.05142313442474	0.7718592964824121	60.94916606163417	C14H22N2O8	[M + H]+	FCKYPQBAHLOOJQ	InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)	Complexon IV	C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	-4.5	10213;92240;3529204;2723845;3313383;7045454;6994137;12302579;10432710;22731877;28094336	NORMAN:(NS00031782);PubChem:(10213 92240 3529204 2723845 3313383 7045454 6994137 12302579 10432710 22731877 28094336);ZINC bio:(ZINC19202633 ZINC19202636 ZINC19798475);PubChem class - bio and metabolites;MeSH:(10213);PubChem class - safety and toxic;Plantcyc:(CPD-14080);PubMed;Biocyc:(CPD-14080)	84289606	347.14506	267.70921875	1558_sirius_1598	1598
-7434	1	1	1	1	0.14182589541685198	-233.18647941942797	0.9999999999999999	12.241050996225322	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27901	816.8796875	10140_sirius_10862	10862
-7435	1	2	1	5	0.14178694077925175	-334.7256965888159	0.16783919597989952	19.99052254221728	C23H30N6O3	[M + H]+	RIFGMSHSTNMHMS	InChI=1S/C23H30N6O3/c1-5-7-17-19-20(28(4)26-17)22(30)25-21(24-19)16-14-15(8-9-18(16)32-6-2)23(31)29-12-10-27(3)11-13-29/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,30)	null	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)C)OCC)C	1.79999995	135430839	NORMAN:(NS00014955);MeSH:(135430839);PubChem:(135430839);PubMed	262214	439.24478	370.8375	3013_sirius_3101	3101
-7436	1	1	1	1	0.1417470213894184	-67.60902779421386	0.9999999999999999	24.675425087492286	C22H28O6	[M + Na]+	AGYZMBXYRZJNNA	InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C(=C3)OC)O)OC)C	4.0	76317427;131751451	COCONUT:(CNP0326872);HMDB:(33540);Natural Products:(UNPD211197 UNPD15488);PubChem:(76317427 131751451);SuperNatural:(SN00314474);PubChem class - bio and metabolites;PubMed	19955786	411.1785	559.9217187500001	5639_sirius_5916	5916
-7437	1	2	1	3	0.14174540125615753	-739.0205674427202	0.022110552763819097	208.82648098337052	C36H53N5O5	[M - H4O2 + H]+	GHZMXVOCHVGOQG	InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h10-12,15-18,25-27,32,42H,4-9,13-14,19-24,37H2,1-3H3,(H,38,43)(H,39,44)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)OC1CN(C)CC4CCCCC4)C(C)CO	4.5999999	44506604;44506816;44506862;44507123;44507136;44507140;44507166;44507975	PubChem:(44506604 44506816 44506862 44507123 44507136 44507140 44507166 44507975);CHEBI:(128567 130541)	34	600.3904	923.72875	11593_sirius_12439	12439
-7438	1	1	1	1	0.14164895541082653	-233.32535971738807	0.9999999999999999	64.52637294496438	C19H28N2O5	[M + H]+	YOPJWEHYUXRVBZ	InChI=1S/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)	4-[3-[(4-pentoxybenzoyl)amino]propanoylamino]butanoate	CCCCCOC1=CC=C(C=C1)C(=O)NCCC(=O)NCCCC(=O)O	2.0999999	3769733;3769734	COCONUT:(CNP0070711 CNP0361006);PubChem:(3769733 3769734);SuperNatural:(SN00066393);ZINC bio:(ZINC04023582)	3153922	365.20757	516.9533465576171	4808_sirius_5009	5009
-7439	1	1	1	1	0.1416453797185467	-350.2861207413323	0.9999999999999999	42.40759222376351	C16H27NO5	[M + H]+	ZVIKFWVRCHOWFC	InChI=1S/C16H27NO5/c1-13(2)15(18)21-11-8-17(7-6-10-20-5)9-12-22-16(19)14(3)4/h1,3,6-12H2,2,4-5H3	((3-Methoxypropyl)imino)di-2,1-ethanediyl bismethacrylate	CC(=C)C(=O)OCCN(CCCOC)CCOC(=O)C(=C)C	2.20000005	44153361	PubChem:(44153361);PubChem class - safety and toxic	67108866	314.19674	666.4449999999999	7729_sirius_8197	8197
-7440	1	1	1	1	0.14163777949587694	-294.5339975673383	0.9999999999999999	169.50702716027598	C16H25NO3	[M + H]+	BOORGPJEETYENA	InChI=1S/C16H25NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h9-11H,5-8,12H2,1-4H3	Propinal	CCCC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC	3.5	19672	PubChem:(19672);PubChem class - safety and toxic	67108866	280.19142	416.505	3497_sirius_3612	3612
-7441	1	1	1	1	0.14161973388114862	-82.29347052516029	0.9999999999999999	26.358071643076055	C24H47NO	[M + H]+	FXUDPARCGRIVON	InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H2,25,26)	(Z)-tetracos-15-enamide	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N	9.89999962	11963502;17868995;53824061	PubChem:(11963502 17868995 53824061);PubMed;KEGG Mine;PubChem class - bio and metabolites	8606711874	366.37345	985.4850342516888	12558_sirius_13527	13527
-7442	1	1	1	1	0.14161031488556589	-346.46283474260775	0.9999999999999999	24.145834183876293	C26H35NO4	[M + Na]+	GECZFXZTAHQIIO	InChI=1S/C26H35NO4/c1-4-5-6-25-21(17-28)15-23(31-25)9-7-19-8-10-24(29)26(13-19)30-12-11-22-14-20(16-27-22)18(2)3/h8,10,13-16,18,27-29H,4-7,9,11-12,17H2,1-3H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(C)C)CO	6.85383177	""	COCONUT:(CNP0302086)	2097152	448.24633	868.219037475586	10813_sirius_11584	11584
-7443	1	2	1	2	0.1415824763358259	-285.98726276732697	0.01507537688442211	18.36013428650399	C26H29N5O4	[M + H]+	VTPIHAYVIKAIHL	InChI=1S/C26H29N5O4/c1-15(2)27-26(33)19-14-30(3)22(23(19)35-6)24-29-20-13-17(9-12-21(20)31(24)4)28-25(32)16-7-10-18(34-5)11-8-16/h7-15H,1-6H3,(H,27,33)(H,28,32)	null	CC(C)NC(=O)C1=CN(C(=C1OC)C2=NC3=C(N2C)C=CC(=C3)NC(=O)C4=CC=C(C=C4)OC)C	2.70000005	45490615	COCONUT:(CNP0396819);PubChem:(45490615);SuperNatural:(SN00101024);ZINC bio:(ZINC36369980)	3153922	476.22871	621.8625	6849_sirius_7240	7240
-7444	1	2	1	4	0.14157824993759596	-727.3751156637652	0.026130653266331662	108.9198146581085	C23H23ClN6O5	[M + Na]+	PPYOBROUUHFSSY	InChI=1S/C23H23ClN6O5/c1-11-6-12(25-4-5-26-21-18-22(28-9-27-18)30-10-29-21)7-15(31)23(11)20(32)16-13(33-2)8-14(34-3)17(24)19(16)35-23/h7-11,25H,4-6H2,1-3H3,(H2,26,27,28,29,30)	null	CC1CC(=CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCNC4=NC=NC5=C4NC=N5	3.20000005	127253523;129603578;132286492	PubChem:(127253523 129603578 132286492);COCONUT:(CNP0205921)	2097154	521.13225	538.13625	5258_sirius_5492	5492
-7445	1	1	1	1	0.141570202823668	-434.21552128873174	0.9899497487437185	53.29431990447319	C25H35NO4S	[M + Na]+	WPMJNLCLKAKMLA	InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)	Lomibuvir	CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O	5.9000001	24798764;56602586;56643600;56643602	COCONUT:(CNP0019356);PubChem:(24798764 56602586 56643600 56643602);CHEBI:(94757);MeSH:(24798764);PubMed;PubChem class - drug	35651686	468.2182	773.1194531250001	9652_sirius_10321	10321
-7446	1	1	1	1	0.14155675413176214	-68.74452234359137	0.9999999999999999	22.589566742209513	C21H38O9	[M + Na]+	ZSFQRNHZRLRTMV	InChI=1S/C21H38O9/c1-12(6-5-7-13(2)14(24)10-22)8-9-16(21(3,4)28)30-20-19(27)18(26)17(25)15(11-23)29-20/h6,14-20,22-28H,2,5,7-11H2,1,3-4H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E,3R,11S)-2,11,12-trihydroxy-2,6-dimethyl-10-methylidenedodec-6-en-3-yl]oxyoxane-3,4,5-triol	CC(=CCCC(=C)C(CO)O)CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O	0.0	16655867	COCONUT:(CNP0204296);Natural Products:(UNPD196896);PubChem:(16655867);SuperNatural:(SN00387835)	3178498	457.24149	283.5790625	1780_sirius_1826	1826
-7447	1	1	1	1	0.14141552799927087	-239.67297902608775	0.9999999999999999	43.76897468098075	C10H12N2O6	[M + H]+	MVORBLZUGBSUNB	InChI=1S/C10H12N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2-3,6-8,14-15H,1,4H2,(H,11,16,17)	2''-deoxy-5-formyluridine	C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)CO)O	-1.72628689	98561;288008;16074052;44289915;57058299;58908321;92022077;131709864	MeSH:(98561);PubChem:(98561 288008 16074052 44289915 57058299 58908321 92022077 131709864);PubMed	70	257.07704	67.2375	302_sirius_310	310
-7448	1	1	1	1	0.14137340236843807	-544.0062663499604	0.9999999999999999	21.964252327499054	C31H36N2O7	[M + Na]+	YUWGXSXYSGVFTE	InChI=1S/C31H36N2O7/c1-18(34)33-23-10-8-20-16-28(38-4)30(39-5)31(40-6)29(20)21-9-11-24(25(35)17-22(21)23)32-14-13-19-7-12-26(36-2)27(15-19)37-3/h7,9,11-12,15-17,23H,8,10,13-14H2,1-6H3,(H,32,35)(H,33,34)	N-[10-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCC4=CC(=C(C=C4)OC)OC)OC)OC)OC	4.32481766	3774707;6575093	COCONUT:(CNP0364696);PubChem:(3774707 6575093);SuperNatural:(SN00106715);ZINC bio:(ZINC70669774)	3153922	571.24199	484.989375	4339_sirius_4499	4499
-7449	1	1	1	1	0.1413708706839102	-119.82903030715987	0.9999999999999999	59.446892394852334	C23H43NO2	[M + H]+	YTGCTUPAVSDGRB	InChI=1S/C23H43NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h2-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCCCC(=O)N1CCCCC1	6.98245907	""	COCONUT:(CNP0213997);Natural Products:(UNPD173892);SuperNatural:(SN00353157)	3178496	366.33708	1028.15625	13017_sirius_14038	14038
-7450	1	1	1	1	0.14135380609031142	-352.97582537737003	0.9999999999999999	106.75630520353215	C26H35NO5	[M + H]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	442.25935	810.0057299804687	10060_sirius_10776	10776
-7451	1	1	1	1	0.14134866268634871	-261.26817209658293	0.9999999999999999	66.76348215795534	C34H52N2O2	[M + H]+	BOAQMRPOUZBUAD	InChI=1S/C34H52N2O2/c1-5-9-11-13-15-17-27-37-31-23-19-29(20-24-31)35-33(7-3)34(8-4)36-30-21-25-32(26-22-30)38-28-18-16-14-12-10-6-2/h19-26H,5-18,27-28H2,1-4H3	3-N,4-N-bis(4-octoxyphenyl)hexane-3,4-diimine	CCCCCCCCOC1=CC=C(C=C1)N=C(CC)C(=NC2=CC=C(C=C2)OCCCCCCCC)CC	11.0	2755071	COCONUT:(CNP0395764);PubChem:(2755071);SuperNatural:(SN00137112);ZINC bio:(ZINC68569575)	3153922	521.41073	985.095	12552_sirius_13521	13521
-7452	1	1	1	1	0.14133602337603748	-230.56910434523792	0.9999999999999999	141.82307130753134	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19105	723.936171875	8983_sirius_9594	9594
-7453	1	1	1	1	0.1413284767527597	-171.26317786250164	0.9894472361809046	25.56317312882996	C23H30O8	[M + Na]+	QHYPOKHWZKVCEW	InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3	2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)C=CCO)OC	2.79999995	14018328;131753104	COCONUT:(CNP0196275);HMDB:(41311);KNApSAcK:(24158);Natural Products:(UNPD64086 UNPD96021);PubChem:(14018328 131753104);SuperNatural:(SN00313626 SN00319960);PubChem class - bio and metabolites	19955738	457.18387	608.1768750000001	6580_sirius_6948	6948
-7454	1	1	1	1	0.14132287137548682	-366.2584045731824	0.9999999999999999	43.46745607166832	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24458	637.365	7223_sirius_7654	7654
-7455	1	1	1	1	0.14129863007363838	-497.3874048589496	0.9999999999999999	56.0800308399638	C30H36N2O9	[M + H]+	TVMGYIUFRACTJD	InChI=1S/C30H36N2O9/c1-4-5-6-10-14-22-26(41-28(36)20-12-8-7-9-13-20)19(3)40-30(38)24(18(2)39-29(22)37)32-27(35)21-15-11-16-23(25(21)34)31-17-33/h7-9,11-13,15-19,22,24,26,34H,4-6,10,14H2,1-3H3,(H,31,33)(H,32,35)	splenocin G	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C3=CC=CC=C3	5.69999981	42626143	COCONUT:(CNP0113211);Natural Products:(UNPD44422);PubChem:(42626143);SuperNatural:(SN00295212);PubMed	3178562	569.25065	480.35249999999996	4265_sirius_4420	4420
-7456	1	1	1	1	0.14126775778400735	-672.0783629935939	0.9959798994974874	66.71193697684528	C37H46N2O7	[M + H]+	QSDFOLZSMBXDJI	InChI=1S/C37H46N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7,11,17,20,24-25,27-28,31,34,39,41-44H,6,8-10,12-16,18-19,21,38H2/p+1	null	C1CC(C2C(CC1C3=C(C(=C(C=C23)O)O)OC4CC[NH2+]CC4)CC5=CC=CC=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O	0.0	""	COCONUT:(CNP0375839 CNP0114573);SuperNatural:(SN00175832)	3145728	631.33815	719.39234375	8895_sirius_9494	9494
-7457	1	1	1	1	0.1412639195525664	-456.90853110849963	0.9999999999999999	50.165160665308484	C25H47NO	[M + H]+	MBVLRVYSMBKXHE	InChI=1S/C25H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h22-24H,3-21H2,1-2H3/p+1	null	CCCCCCCCCCCCCCCC1CC(=O)C2CCCCC2[NH+]1C	0.0	""	COCONUT:(CNP0297694)	2097152	378.37346	999.401827644891	12724_sirius_13720	13720
-7458	1	1	3	3	0.14124334984449596	-57.95938367704315	0.9999999999999999	220.8587523696955	C15H16O4	[M + H]+	NIYXMGSLECQTQT	InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3	9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione	CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)CO	0.300000012	442196;3467448	COCONUT:(CNP0219563);KNApSAcK:(3247);Natural Products:(UNPD1351 UNPD91316 UNPD100714 UNPD195581);PubChem:(442196 3467448);SuperNatural:(SN00354543 SN00355041 SN00308675 SN00226472);CHEBI:(2313);KEGG:(C09392);Training Set;PubMed	3195250	261.11255	303.1140625	2107_sirius_2164	2164
-7459	1	1	1	1	0.14119500297602172	-400.0745348523173	0.9934673366834171	34.016355700748655	C32H38N2O9	[M + H]+	DNXIKVLOVZVMQF	InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3	null	COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	3.83759737	12314696;12314697	COCONUT:(CNP0179047);Natural Products:(UNPD16375 UNPD109978);PubChem:(12314696 12314697)	2129922	595.2656	638.02275390625	7238_sirius_7671	7671
-7460	1	1	2	2	0.14118626314730942	-85.07668031055232	0.9999999999999999	144.10801261892158	C12H14O4	[M + H]+	ZOXATXRUISPBNC	InChI=1S/C12H14O4/c1-4-10-5-6-11(15-8(2)13)12(7-10)16-9(3)14/h5-7H,4H2,1-3H3	(2-acetyloxy-4-ethylphenyl) acetate	CCC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	2.61601448	14368877	COCONUT:(CNP0231620);Natural Products:(UNPD39237);PubChem:(14368877)	2129922	223.09685	599.5461328125	6375_sirius_6720	6720
-7461	1	1	1	1	0.14114953785164555	-118.90474598168211	0.9999999999999999	133.80724791567135	C13H14O3	[M + H]+	AYZGINZXVVKWKV	InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3	Ethyl .alpha.-acetylcinnamate	CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C	2.3464787	249817;5356940;5376216	PubChem class - food;PubChem:(249817 5356940 5376216);PubMed	134217794	219.10195	552.8427252197266	5542_sirius_5809	5809
-7462	1	7	1	2	0.14112523144614325	-688.8067322538096	0.9999999999999999	150.71353490629676	C39H57N3O5	[M - H2O + H]+	LBLSJISGWVUOAG	InChI=1S/C39H56N3O5/c1-2-3-5-9-26-13-14-28(35(43)21-26)10-6-4-7-12-33(38(45)46)37(44)29-15-16-34-30(20-27-17-19-42-36(40)22-27)23-31(39(34,47)25-29)24-32-11-8-18-41-32/h8,11,13-19,22,26,28-31,33-35,37,43-44,47H,2-7,9-10,12,20-21,23-25H2,1H3,(H2,40,42)(H,45,46)/q-1	null	CCCCCC1CC(C(C=C1)CCCCCC(C(C2CC3(C(CC(C3C=C2)CC4=CC(=NC=C4)N)CC5=CC=C[N-]5)O)O)C(=O)O)O	0.0	""	COCONUT:(CNP0006495)	2097152	630.42668	996.0843991921784	12703_sirius_13699	13699
-7463	1	4	1	4	0.14109393551778182	-287.1684190929241	0.09396984924623117	23.847629391934774	C42H83NO5	[M + H]+	FMTQAFNXXHDQNT	InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-40H2,1-2H3	2-[2-hydroxyethyl(2-octadecanoyloxyethyl)amino]ethyl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC	16.2000008	3022391	PubChem:(3022391);NORMAN:(NS00064623)	262146	682.63263	988.82375	12616_sirius_13594	13594
-7464	1	1	1	1	0.14109352060435232	-413.3427789292621	0.9999999999999999	73.47784424799305	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31255	816.585	10141_sirius_10863	10863
-7465	1	1	1	1	0.14105144351556498	-222.8443082715702	0.9989949748743717	56.053854347164624	C31H50O8	[M - H2O + H]+	YDDWNFAREJHFEH	InChI=1S/C31H50O8/c1-8-24(33)22(6)30-25(37-30)17-19(3)11-10-12-20(4)29-21(5)13-14-26(38-27(34)9-2)31(7,36)16-15-23(32)18-28(35)39-29/h10-14,19,21-26,29-30,32-33,36H,8-9,15-18H2,1-7H3	[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] propanoate	CCC(C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)CC)C)O	4.69999981	11410245;23149348;72836325	COCONUT:(CNP0138438);Natural Products:(UNPD193690);PubChem:(11410245 23149348 72836325);SuperNatural:(SN00356900)	3178498	533.34793	886.8087499999999	11044_sirius_11828	11828
-7466	1	1	1	1	0.14104471720411424	-208.28291677681295	0.9999999999999999	15.801916977125448	C16H19NO3	[M + Na]+	PVRPOQPSCIFUDZ	InChI=1S/C16H19NO3/c18-15-9-12-8-13(10-14(15)17-12)20-16(19)7-6-11-4-2-1-3-5-11/h1-7,12-15,17-18H,8-10H2	null	C1C2CC(C(N2)CC1OC(=O)C=CC3=CC=CC=C3)O	2.17041302	""	COCONUT:(CNP0198532);Natural Products:(UNPD196071);SuperNatural:(SN00400612)	3178496	296.12633	525.2438671875	4960_sirius_5170	5170
-7467	1	2	1	2	0.14104201801884905	-461.53981880121313	0.05075376884422111	45.890824005459294	C26H27N5O7	[M + H]+	INNZRDDKBCDNKN	InChI=1S/C26H27N5O7/c27-21(32)14-18(24(35)30-12-6-11-19(30)25(36)37)28-22(33)20(13-15-7-2-1-3-8-15)31-23(34)16-9-4-5-10-17(16)29-26(31)38/h1-5,7-10,18-20H,6,11-14H2,(H2,27,32)(H,28,33)(H,29,38)(H,36,37)	1-[4-amino-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid	C1CC(N(C1)C(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4NC3=O)C(=O)O	0.5	4839855;16404278;16405107	COCONUT:(CNP0337095);PubChem:(4839855 16404278 16405107);ZINC bio:(ZINC15967739 ZINC70700240)	2105346	522.19803	284.27425781249997	1800_sirius_1847	1847
-7468	1	1	1	1	0.14103774506678654	-610.2298008339164	0.9999999999999999	86.72148071811256	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.2753	645.429677734375	7395_sirius_7841	7841
-7469	1	1	1	1	0.14102879012743186	-40.119800463983644	0.9999999999999999	24.666630309228655	C26H28O14	[M + Na]+	QIJVNJMIZPPIAT	InChI=1S/C26H28O14/c27-7-16-20(32)22(34)24(36)26(40-16)39-15-6-14-17(11(29)5-13(38-14)9-1-3-10(28)4-2-9)21(33)18(15)25-23(35)19(31)12(30)8-37-25/h1-6,12,16,19-20,22-28,30-36H,7-8H2	Cerarvensin 7-O-glucoside	C1C(C(C(C(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O	-1.5	44257764;44257766	COCONUT:(CNP0230116);KNApSAcK:(6384);Natural Products:(UNPD33776 UNPD102881);PubChem:(44257764 44257766);SuperNatural:(SN00354637 SN00380295)	3178514	587.13782	287.4725	1851_sirius_1900	1900
-7470	1	1	1	1	0.1410268934610036	-224.21411100904146	0.9999999999999999	20.92977155457041	C16H19NO4	[M + Na]+	ATMCODLMEYXDPC	InChI=1S/C16H19NO4/c1-16(2,18)12-8-10-14(20-4)9-6-5-7-11(19-3)13(9)17-15(10)21-12/h5-7,12,18H,8H2,1-4H3	null	CC(C)(C1CC2=C(C3=C(C(=CC=C3)OC)N=C2O1)OC)O	2.5	10062759;11033563	COCONUT:(CNP0299462);Natural Products:(UNPD55278);PubChem:(10062759 11033563);SuperNatural:(SN00273034)	3178498	312.12108	567.935085938871	5763_sirius_6050	6050
-7471	1	1	2	2	0.14102191120809657	-71.37028950426517	0.9999999999999999	224.3138560716816	C15H18O3	[M - H2O + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	229.12273	627.485859375	7008_sirius_7413	7413
-7472	1	1	1	1	0.14099569321768113	-339.8386556628799	0.9999999999999999	20.169653885996674	C24H35NO5	[M + H]+	KAHBFDUBTDJEFL	InChI=1S/C24H35NO5/c1-5-24(16-25-3)11-6-7-19(13-18-8-9-21(28)23(14-18)29-4)22(30-17(2)26)15-20(27)10-12-24/h8-9,14,19-20,22,25,27-28H,5,7,10,12-13,15-16H2,1-4H3	null	CCC1(CCC(CC(C(CC#C1)CC2=CC(=C(C=C2)O)OC)OC(=O)C)O)CNC	4.02295828	""	COCONUT:(CNP0025365 CNP0209500)	2097152	418.25963	749.9080859375	9383_sirius_10034	10034
-7473	1	1	1	1	0.14095791379214748	-388.73281267546736	0.9999999999999999	52.49654655859678	C21H35NO7	[M + H]+	JCHCKMYYUXDCOB	InChI=1S/C21H35NO7/c23-12-16-20(28)21(29)19(27)15(22-16)5-3-1-2-4-6-17(25)18(26)11-13-7-9-14(24)10-8-13/h7-10,15-29H,1-6,11-12H2	null	C1=CC(=CC=C1CC(C(CCCCCCC2C(C(C(C(N2)CO)O)O)O)O)O)O	0.600000024	101883113	MeSH:(101883113);PubChem:(101883113);PubMed	70	414.24923	433.218125	3646_sirius_3763	3763
-7474	1	2	1	2	0.14090999128104628	-159.04985628570827	0.011055276381909548	31.709070772506845	C26H18O4	[M + H]+	WMSVJHWIVHFEGH	InChI=1S/C26H18O4/c27-26-24-12-5-4-11-22(24)23-14-13-20(16-25(23)30-26)28-17-18-7-6-10-21(15-18)29-19-8-2-1-3-9-19/h1-16H,17H2	Oprea1_562590	C1=CC=C(C=C1)OC2=CC=CC(=C2)COC3=CC4=C(C=C3)C5=CC=CC=C5C(=O)O4	6.0	3121207	COCONUT:(CNP0333670);PubChem:(3121207);SuperNatural:(SN00066548);ZINC bio:(ZINC04024113)	3153922	395.12816	317.55375000000004	2304_sirius_2370	2370
-7475	1	6	1	1	0.14085366073610595	-141.77922785164807	0.9999999999999999	9.803130535644206	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27785	639.14125	7257_sirius_7692	7692
-7476	1	1	1	1	0.14081396650133654	-373.23746186141665	0.9999999999999999	105.85827882080757	C25H35NO8	[M + H]+	KNTSMTUFIKIJQO	InChI=1S/C25H35NO8/c1-15(8-4-3-5-9-17(27)12-23(29)30)32-25-21(28)13-22(16(2)33-25)34-24(31)19-14-26-20-11-7-6-10-18(19)20/h6-7,10-11,14-17,21-22,25-28H,3-5,8-9,12-13H2,1-2H3,(H,29,30)	null	CC1C(CC(C(O1)OC(C)CCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.0999999	86289888	COCONUT:(CNP0083083);PubChem:(86289888);CHEBI:(79353)	2097186	478.24363	664.655	7680_sirius_8144	8144
-7477	1	1	1	1	0.1407984771535917	-152.7521299241566	0.9999999999999999	105.94837210887502	C13H14O3	[M + H]+	PVTAYIFLKAIHGG	InChI=1S/C13H14O3/c1-9(2)6-12(15)11-7-10(8-14)4-5-13(11)16-3/h4-8H,1-3H3	null	CC(=CC(=O)C1=C(C=CC(=C1)C=O)OC)C	2.5	14104351	COCONUT:(CNP0291991);Natural Products:(UNPD161378);PubChem:(14104351)	2129922	219.10198	616.4503515624999	6735_sirius_7114	7114
-7478	1	1	1	1	0.14072933669239396	-363.67082399733914	0.9999999999999999	68.72309987249858	C25H35NO8	[M + H]+	IHRBCDQOWOHXDO	InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)	null	CC1C(CC(C(O1)OCCCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.20000005	86289897	COCONUT:(CNP0083077);PubChem:(86289897);CHEBI:(79371)	2097186	478.24395	953.3162500000001	12070_sirius_12962	12962
-7479	1	3	1	4	0.14071767589730003	-339.8070835643164	0.05577889447236181	36.72697677959516	C28H29N5O3	[M + H]+	NRPQELCNMADTOZ	InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3	Lecozotan	CC(CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5	3.70000005	11576663;10116877;11295359	COCONUT:(CNP0334217);MeSH:(10116877);PubChem:(11576663 10116877 11295359);PubMed;PubChem class - drug	35651654	484.23318	499.1025	4544_sirius_4722	4722
-7480	1	1	1	1	0.14063318857988175	-218.9241437307385	0.9999999999999999	84.51343161822685	C12H17NO2	[M + H]+	HZZBHUQGZJXCEV	InChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3	4-Cyclohexene-1, N-butyl-	CCCCN1C(=O)C2CC=CCC2C1=O	1.83166242	95074;92434726;91733922;98056664	COCONUT:(CNP0189468);PubChem class - safety and toxic;PubChem:(95074 92434726 91733922 98056664)	69206018	208.13353	294.62	1946_sirius_1998	1998
-7481	1	1	1	1	0.1406034059861208	-662.7054097819537	0.9994974874371858	42.963125680921976	C35H42N2O7	[M + H]+	PGVGEKBYSWMLLF	InChI=1S/C35H42N2O7/c1-33-14-11-23(38)17-22(33)7-8-25-26-12-15-35(43,34(26,2)18-28(39)32(25)33)29(40)20-44-31(42)10-9-30(41)36-16-13-21-19-37-27-6-4-3-5-24(21)27/h3-6,17,19,25-26,32,37,43H,7-16,18,20H2,1-2H3,(H,36,41)	[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CNC6=CC=CC=C65)O)C	3.89164543	4839501;16404172;99569522;124901366;124901367;124488774;124488775	COCONUT:(CNP0125419);PubChem:(4839501 16404172 99569522 124901366 124901367 124488774 124488775);ZINC bio:(ZINC70700106 ZINC70700110 ZINC70700123 ZINC70700125)	2105346	603.30708	662.28	7635_sirius_8093	8093
-7482	1	1	1	1	0.1405697350634496	-488.71903307768827	0.9999999999999999	38.43336330250232	C25H47NO	[M + H]+	MBVLRVYSMBKXHE	InChI=1S/C25H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h22-24H,3-21H2,1-2H3/p+1	null	CCCCCCCCCCCCCCCC1CC(=O)C2CCCCC2[NH+]1C	0.0	""	COCONUT:(CNP0297694)	2097152	378.37359	813.7286234795836	10110_sirius_10830	10830
-7483	1	1	1	1	0.14056865002335522	-72.2110932235669	0.9999999999999999	180.07437228770505	C16H14O3	[M + H]+	YPXYXYXQAADVML	InChI=1S/C16H14O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3	null	COC1=CC=CC(=C1)C=CC2=CC3=C(C=C2)OCO3	3.80914426	""	COCONUT:(CNP0342575)	2097152	255.10163	731.90236328125	9108_sirius_9731	9731
-7484	1	1	1	1	0.14046818401034158	-267.0506711438477	0.9984924623115576	45.300795066200514	C34H40O9	[M + H]+	VXLKXBLTTPCBMV	InChI=1S/C34H40O9/c1-9-19(2)31(37)42-30-28(41-21(4)35)16-23(26-11-10-25(34(26,30)7)22-12-13-40-18-22)15-24-14-20(3)27(17-29(36)39-8)33(5,6)43-32(24)38/h9,11-16,18,25,27-28,30H,10,17H2,1-8H3	null	CC=C(C)C(=O)OC1C(C=C(C2=CCC(C12C)C3=COC=C3)C=C4C=C(C(C(OC4=O)(C)C)CC(=O)OC)C)OC(=O)C	5.11273384	""	COCONUT:(CNP0186693);Natural Products:(UNPD213520)	2129920	593.27626	965.4763703376777	12268_sirius_13184	13184
-7485	1	1	1	1	0.1403724685041465	-572.2193911781729	0.9999999999999999	29.38519492404747	C31H38N2O7	[M + Na]+	YPAGPSCYWDFODB	InChI=1S/C31H38N2O7/c1-39-26-16-19(5-8-22(26)34)6-9-23(35)29(31(12-3-4-13-31)21-11-14-33-28(32)18-21)24(36)10-7-20-15-25(37)30(38)27(17-20)40-2/h5,8,11,14-18,23,29,34-35,37-38H,3-4,6-7,9-10,12-13H2,1-2H3,(H2,32,33)/p+1	null	COC1=CC(=CC(=C1O)O)CCC(=O)C(C(CCC2=CC(=C(C=C2)O)OC)O)C3(CCCC3)C4=CC(=[NH+]C=C4)N	0.0	""	COCONUT:(CNP0034209 CNP0232721);SuperNatural:(SN00175947)	3145728	573.2577	472.1718341064453	4165_sirius_4312	4312
-7486	1	3	1	1	0.14032731298964132	-339.5389153734336	0.9999999999999999	59.315638164356976	C32H42N4O8	[M + H]+	MIEGDMIQQQRLOZ	InChI=1S/C32H42N4O8/c1-31(2,3)43-29(40)35-27(36-30(41)44-32(4,5)6)33-18-12-11-17-25(26(37)38)34-28(39)42-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24-25H,11-12,17-19H2,1-6H3,(H,34,39)(H,37,38)(H2,33,35,36,40,41)	AmbotzFAA1382	CC(C)(C)OC(=O)NC(=NCCCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)NC(=O)OC(C)(C)C	6.5	44542405;51340531;53809308	PubChem:(44542405 51340531 53809308);COCONUT:(CNP0090233)	2097154	611.30472	747.77	9333_sirius_9976	9976
-7487	1	1	1	1	0.1402926232175416	-450.45115956604616	0.9999999999999999	176.50649322902183	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30116	798.04125	9933_sirius_10638	10638
-7488	1	1	2	2	0.14021924705763952	-48.28962209477049	0.9999999999999999	196.04526441649068	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17486	623.004140625	6843_sirius_7234	7234
-7489	1	4	1	4	0.14008875038933274	-359.3548581575713	0.01206030150753769	32.88174509311924	C17H20N2O6S	[M + K]+	RJQXTJLFIWVMTO	InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)	Dimocillin	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	0.959345162	4102;4103;6087;1548978;1548979;1801713;1801714;6093402;6560176;6917652;9887345;12821982;12821985;20056804;23278031;57118328;71750048;124301684;133688697	HMDB:(15541);SuperNatural:(SN00003630);ZINC bio:(ZINC03831069 ZINC03831070);additional;HSDB:(61-32-5);MeSH:(6087 23278031);PubMed;NORMAN:(NS00005780);COCONUT:(CNP0337739 CNP0338523);PubChem:(4102 4103 6087 1548978 1548979 1801713 1801714 6093402 6560176 6917652 9887345 12821982 12821985 20056804 23278031 57118328 71750048 124301684 133688697);CHEBI:(52064 6827);PubChem class - bio and metabolites;KEGG:(C07177);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(CPD-9220)	121383790	419.06651	524.12	4931_sirius_5139	5139
-7490	1	1	1	1	0.14006496465295593	-298.55455282201774	0.9999999999999999	107.40593770707264	C23H33NO4	[M + H]+	YMDXZGAPUVYUNZ	InChI=1S/C23H33NO4/c1-6-7-8-17(22-18(25)14-23(2,3)15-19(22)26)24-12-11-16-9-10-20(27-4)21(13-16)28-5/h9-10,13,25H,6-8,11-12,14-15H2,1-5H3	null	CCCCC(=NCCC1=CC(=C(C=C1)OC)OC)C2=C(CC(CC2=O)(C)C)O	4.4000001	135444953	COCONUT:(CNP0031294 CNP0367078);PubChem:(135444953);SuperNatural:(SN00064966);ZINC bio:(ZINC03984160)	3153922	388.24915	385.97343750000005	3168_sirius_3260	3260
-7491	1	1	1	1	0.1400267891044832	-277.87228206414665	0.9999999999999999	88.42282334161443	C30H32O7	[M + H]+	ZCRMIYKPHXWPKG	InChI=1S/C30H32O7/c1-17(2)6-5-7-18(3)8-10-22-28(35)26-25(36-29(22)20-11-9-19(32)14-23(20)33)15-24-21(27(26)34)12-13-30(4,16-31)37-24/h6,8-9,11-15,31-34H,5,7,10,16H2,1-4H3	null	CC(=CCCC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)CO)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C)C	6.30000019	131836060	PubChem:(131836060);HMDB:(129836)	10	505.223	593.54125	6299_sirius_6642	6642
-7492	1	1	1	1	0.14000864372481098	-484.7936947833859	0.9999999999999999	58.97905388443392	C32H38N2O6	[M + H]+	IMMMALLSYWTSAX	InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38)	null	CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	5.19999981	135638422;135742651;137238785	PubChem:(135638422 135742651 137238785);COCONUT:(CNP0332142)	2097154	547.28121	736.76439453125	9173_sirius_9800	9800
-7493	1	1	1	1	0.13995919266183585	-76.50976869371353	0.9999999999999999	168.96271305840565	C41H58O3	[M + H]+	ZXONBNBMIDUHPG	InChI=1S/C41H58O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,38,42-43H,28-31H2,1-10H3	null	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(CO)C=CC=C(C)C=CCC(C)(C)OC)C)C	11.1000004	139292182	PubChem:(139292182);COCONUT:(CNP0335345)	2097154	599.44607	996.22	12697_sirius_13693	13693
-7494	1	1	1	1	0.13995103264607625	-228.85662706847648	0.9999999999999999	127.8263122358595	C14H15NO4	[M + H]+	STUNWRZJORLNPW	InChI=1S/C14H15NO4/c1-17-12-6-5-10(8-13(12)18-2)14(16)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H,15,16)	Oprea1_821462	COC1=C(C=C(C=C1)C(=O)NCC2=CC=CO2)OC	1.70000005	596990	PubChem:(596990);NORMAN:(NS00017454)	262146	262.10737	360.239765625	2880_sirius_2965	2965
-7495	1	1	1	1	0.1399433730202179	-230.36787974255031	0.9999999999999999	126.29467414866518	C17H21NO2	[M + H]+	UQCOOEPEBSXJDB	InChI=1S/C17H21NO2/c1-12-5-6-13(2)16(9-12)18-11-14-7-8-15(19-3)10-17(14)20-4/h5-10,18H,11H2,1-4H3	Oprea1_648815	CC1=CC(=C(C=C1)C)NCC2=C(C=C(C=C2)OC)OC	4.0999999	775191	PubChem:(775191);CHEBI:(125659)	34	272.16507	528.097373046875	5005_sirius_5215	5215
-7496	1	1	1	1	0.13991521533974655	-292.8461993041687	0.9999999999999999	33.516897035089556	C22H23NO5	[M + H]+	GAQQAJHLBZKCOF	InChI=1S/C22H23NO5/c1-25-18-5-2-16(3-6-18)20-14-17-4-7-19(15-21(17)28-22(20)24)27-13-10-23-8-11-26-12-9-23/h2-7,14-15H,8-13H2,1H3	3-(4-methoxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-2-one	COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OCCN4CCOCC4)OC2=O	3.20000005	8070011;8070012	COCONUT:(CNP0190244);PubChem:(8070011 8070012);SuperNatural:(SN00153744);ZINC bio:(ZINC20588543)	3153922	382.16527	588.5375	6222_sirius_6560	6560
-7497	1	1	1	1	0.1399098102203587	-638.2136332265212	0.9999999999999999	80.90049278601458	C37H45N3O6	[M + H]+	UJPAEUSCJFDYAX	InChI=1S/C37H45N3O6/c1-4-26-9-11-34(46-25(2)42)22-33(43)19-28(29-10-12-35(44)36(20-29)45-3)7-5-14-39-37-21-30(13-15-40-37)27(8-6-16-41)18-32-24-38-23-31(32)17-26/h10,12-13,15,20-21,23-24,26-28,34,41H,4,6,8-9,11,14,16-19,22H2,1-3H3,(H-,39,40,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0193076)	2097152	628.33881	710.473125	8704_sirius_9284	9284
-7498	1	4	1	1	0.13987964653024795	-257.28748526962386	0.9999999999999999	25.957407944220492	C36H40N2O6	[M + H]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	597.29643	609.7149999999999	6619_sirius_6987	6987
-7499	1	4	1	8	0.1398728983282771	-260.8100111397769	0.25075376884422107	34.75319273118195	C21H32N6O4	[M + H]+	LVCPRLFCRFDKSQ	InChI=1S/C21H32N6O4/c1-24-16(13-14-7-3-2-4-8-14)19(29)27-12-6-10-17(27)18(28)26-15(20(30)31)9-5-11-25-21(22)23/h2-4,7-8,15-17,24H,5-6,9-13H2,1H3,(H,26,28)(H,30,31)(H4,22,23,25)	Mephe-pro-arg	CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O	0.612238526	133064;21121697	MeSH:(133064);PubChem:(133064 21121697);PubMed	70	433.25495	893.19	11132_sirius_11919	11919
-7500	1	1	1	1	0.1398355048253511	-317.0992554793579	0.9999999999999999	9.213869121929543	C26H35NO3	[M + Na]+	JYERWXVLRXXYAJ	InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3	1,3-benzodioxol-5-ylmethyl-[4-(2,2-dimethyloxan-4-yl)-5-phenylpentyl]azanium	CC1(CC(CCO1)C(CCCNCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=C4)C	5.19999981	3572394;4042253;7079346;7079347;7079348;7079349;7079350;7079351;7079352;7079353	COCONUT:(CNP0029761 CNP0318127);PubChem:(3572394 4042253 7079346 7079347 7079348 7079349 7079350 7079351 7079352 7079353);SuperNatural:(SN00069275 SN00069273 SN00069272 SN00069274);ZINC bio:(ZINC04029664 ZINC04029665 ZINC04029666 ZINC04029667)	3153922	432.25196	887.258125	11050_sirius_11834	11834
-7501	1	1	1	1	0.1398226963531201	-485.24280830668147	0.9909547738693468	73.82917245760589	C32H43N5O5	[M + Na]+	SBFXHXZNBNFPHV	InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)	Epicriptina	CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	3.0999999	65667;3084313;5251928;5282321;12832002;56994660;70416847	COCONUT:(CNP0144410);PubChem:(65667 3084313 5251928 5282321 12832002 56994660 70416847);CHEBI:(135927 59925);MeSH:(65667 3084313);PubChem class - safety and toxic;PubMed	69206118	600.3155	712.9612500000001	8782_sirius_9369	9369
-7502	1	1	1	1	0.1397945119147794	-49.58464825472177	0.9999999999999999	13.328575158681167	C16H28O7	[M + Na]+	MJSBJGMRWXOXGY	InChI=1S/C16H28O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4,7,9-21H,5-6H2,1-3H3	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4R,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol	CC1=CC(C(CC1OC2C(C(C(C(O2)CO)O)O)O)C(C)C)O	-0.600000024	11782526;21630977;102024203	COCONUT:(CNP0215147);Natural Products:(UNPD131258 UNPD168366 UNPD101887);PubChem:(11782526 21630977 102024203);SuperNatural:(SN00260815 SN00329492 SN00347343)	3178498	355.1731	299.105	2040_sirius_2095	2095
-7503	1	1	1	1	0.13975608821434327	-105.77348502466182	0.9999999999999999	70.29553664078045	C16H14O5	[M + H]+	ZSUQERXKZLHGHH	InChI=1S/C16H14O5/c1-19-14-5-3-4-12(10-14)16(18)21-13-8-6-11(7-9-13)15(17)20-2/h3-10H,1-2H3	(4-methoxycarbonylphenyl) 3-methoxybenzoate	COC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC	3.23313999	734149	COCONUT:(CNP0319137);PubChem:(734149);SuperNatural:(SN00117416);ZINC bio:(ZINC00149569)	3153922	287.09196	670.8125	7862_sirius_8348	8348
-7504	1	1	2	2	0.13972904270028774	-127.95030221533	0.9999999999999999	126.3860163620146	C21H22O6	[M - H2O + H]+	AWOGQCSIVCQXBT	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3	Fargesin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	2.79999995	129290;182278;5317318;5320622;10926754;12697524;11210905;11440121;24728720;53393585;92417132;92966415;101066121;138107453;137705003	HMDB:(38236);SuperNatural:(SN00254024 SN00381029 SN00278256 SN00158057 SN00013835 SN00315935 SN00143739 SN00143495);ZINC bio:(ZINC06018661 ZINC12153719);additional;MeSH:(129290 182278 10926754 11440121 24728720 92417132 92966415 137705003);PubMed;COCONUT:(CNP0140264);KNApSAcK:(643);Natural Products:(UNPD56298 UNPD138869 UNPD100790 UNPD123494 UNPD182801 UNPD193425 UNPD1040);PubChem:(129290 182278 5317318 5320622 10926754 12697524 11210905 11440121 24728720 53393585 92417132 92966415 101066121 138107453 137705003);CHEBI:(80822 133905);PubChem class - bio and metabolites;KEGG:(C17844 C16957);Training Set	20504958	353.13875	616.7709375	6746_sirius_7129	7129
-7505	1	1	3	3	0.1397126665386777	-143.21410107687362	0.9999999999999999	35.184620993260836	C15H16N2O3	[M - H2O + H]+	DDRCIGNRLHTTIW	InChI=1S/C15H16N2O3/c1-19-13-9-12(14(20-2)8-11(13)16)17-15(18)10-6-4-3-5-7-10/h3-9H,16H2,1-2H3,(H,17,18)	Oprea1_095782	COC1=CC(=C(C=C1N)OC)NC(=O)C2=CC=CC=C2	2.0	80442	NORMAN:(NS00043993);PubChem class - safety and toxic;PubChem:(80442)	67371010	255.1129	367.55933532714846	2987_sirius_3075	3075
-7506	1	1	1	1	0.13969001312869142	-259.5939601484268	0.9999999999999999	67.91757667305889	C22H31NO4	[M + H]+	KQJRFBKWEHOVBM	InChI=1S/C22H31NO4/c1-26-19-7-5-17(6-8-19)21(11-14-27-15-12-21)20(24)23-13-10-22(25)9-3-2-4-18(22)16-23/h5-8,18,25H,2-4,9-16H2,1H3	null	COC1=CC=C(C=C1)C2(CCOCC2)C(=O)N3CCC4(CCCCC4C3)O	2.5	71754222;125381730;125381731;125381732;129894574	COCONUT:(CNP0289086);PubChem:(71754222 125381730 125381731 125381732 129894574);SuperNatural:(SN00115101)	3145730	374.23337	689.14375	8272_sirius_8815	8815
-7507	1	1	1	2	0.13968369720485954	-555.7622304270635	0.011557788944723618	86.9912011381367	C33H41N5O5	[M + Na]+	ZBSVQPVKCVFMBL	InChI=1S/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)	null	CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C)OC	4.30000019	13946329;76955663;101426140;132582301	COCONUT:(CNP0178013);KNApSAcK:(28743);Natural Products:(UNPD111476);PubChem:(13946329 76955663 101426140 132582301)	2129938	610.30092	758.97515625	9484_sirius_10145	10145
-7508	1	1	1	1	0.13965551424710437	-233.22783839982185	0.9994974874371859	149.4196569724803	C27H40O11	[M + H]+	BZTHESYCJRJYKA	InChI=1S/C27H40O11/c1-8-18(4)26(32)38-25-23(31)27(37-22(15-35-20(6)29)24(25)36-21(7)30)33-13-12-16(2)10-9-11-17(3)14-34-19(5)28/h8,11,22-25,27,31H,2,9-10,12-15H2,1,3-7H3	null	CC=C(C)C(=O)OC1C(C(OC(C1OC(=O)C)COC(=O)C)OCCC(=C)CCC=C(C)COC(=O)C)O	3.20000005	101634613	COCONUT:(CNP0123352);Natural Products:(UNPD119096);PubChem:(101634613);SuperNatural:(SN00248327)	3178498	541.26541	427.635	3590_sirius_3706	3706
-7509	1	1	1	1	0.1394995119058365	-85.0566605501491	0.9999999999999999	27.926413407309965	C21H22O5	[M + Na]+	VXWKOHGZGNPTQE	InChI=1S/C21H22O5/c1-13(2)4-9-16-18(23)11-10-17(21(16)26-3)20(25)12-19(24)14-5-7-15(22)8-6-14/h4-8,10-11,22-23H,9,12H2,1-3H3	null	CC(=CCC1=C(C=CC(=C1OC)C(=O)CC(=O)C2=CC=C(C=C2)O)O)C	4.30000019	24970518	COCONUT:(CNP0308388);Natural Products:(UNPD65901);PubChem:(24970518);SuperNatural:(SN00382325)	3178498	377.1364	676.36875	8047_sirius_8560	8560
-7510	1	1	1	1	0.1394448687141134	-227.4029155175086	0.9999999999999999	114.54388347200214	C33H46O7	[M + H3N + H]+	LJZCBZHTBRRKCW	InChI=1S/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3	6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''''1b'''' aglycone	CC1C=CC=C(C2(CC(=O)C(=CC2C(=O)OC3CC(CC=C(C1O)C)OC4(C3)C=CC(C(O4)C(C)C)C)C)O)C	4.30000019	5282007;102420736	COCONUT:(CNP0272881);KEGG:(C11961);PubChem:(5282007 102420736);SuperNatural:(SN00213991);CHEBI:(138850)	3146018	572.35902	872.731875	10867_sirius_11639	11639
-7511	1	1	1	1	0.1394023691297986	-359.5739143879874	0.9999999999999999	69.91784255810464	C36H46N2O4	[M + H]+	KGZWTNDOOGQTTQ	InChI=1S/C36H46N2O4/c1-2-3-18-36(19-4-5-20-36)21-16-31(39)13-8-27-10-15-33(41)34(25-27)42-22-17-28-9-14-32(40)30(24-28)23-26-6-11-29(12-7-26)35(37)38/h6-7,9-12,14-16,21,24-25,35,40-41H,2-5,8,13,17-20,22-23,37-38H2,1H3/p+1	null	CCCCC1(CCCC1)C=CC(=O)CCC2=CC(=C(C=C2)O)OCCC3=CC(=C(C=C3)O)CC4=CC=C(C=C4)C([NH3+])N	0.0	""	COCONUT:(CNP0088096 CNP0180466);SuperNatural:(SN00176764)	3145728	571.35383	839.115	10408_sirius_11151	11151
-7512	1	1	3	3	0.13939980981971153	-28.11828703021154	0.9999999999999999	68.98968010751629	C22H24O7	[M - H4O2 + H]+	UTPBMRNHPNUBLT	InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3	null	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C(=C4)OC)OCO5)OC	2.79999995	26193979;26193981;26193983;26193984;24150657;51694258;51694259;100854209;124870925;124870926;124870927;137705832	COCONUT:(CNP0349065);PubChem:(26193979 26193981 26193983 26193984 24150657 51694258 51694259 100854209 124870925 124870926 124870927 137705832);SuperNatural:(SN00036993 SN00020799 SN00034117 SN00020800 SN00036992 SN00034116);ZINC bio:(ZINC14641300 ZINC14641306 ZINC14641309 ZINC14641311 ZINC35465076 ZINC35465079);additional;Training Set	3694594	365.1385	603.89875	6485_sirius_6841	6841
-7513	1	1	1	1	0.13937939350295664	-303.0801291192121	0.9999999999999999	49.32123875310383	C33H36N2O7	[M + H]+	UWMHVHMFWIPGJZ	InChI=1S/C33H36N2O7/c1-22-19-25(42-21-23-7-5-4-6-8-23)10-11-26(22)31(36)29-30(24-9-12-27(39-2)28(20-24)40-3)35(33(38)32(29)37)14-13-34-15-17-41-18-16-34/h4-12,19-20,30,36H,13-18,21H2,1-3H3	5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione	CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=C(C=C5)OC)OC)O	4.4000001	3757516;5036808;5914554;6254527;6254528;98318370;98318373;97956600;97956601	PubChem:(3757516 5036808 5914554 6254527 6254528 98318370 98318373 97956600 97956601);PubChem class - safety and toxic	67108866	573.26044	663.27265625	7624_sirius_8082	8082
-7514	1	1	1	1	0.13937310360832772	-91.25387879392417	0.9999999999999999	175.09250193281636	C22H38O13	[M + H3N + H]+	PXAITRVCWWHJEA	InChI=1S/C22H38O13/c1-10(2)5-14(26)32-18-13(8-24)31-21(19(17(18)29)33-15(27)6-11(3)4)35-22(9-25)20(30)16(28)12(7-23)34-22/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3	null	CC(C)CC(=O)OC1C(OC(C(C1O)OC(=O)CC(C)C)OC2(C(C(C(O2)CO)O)O)CO)CO	-1.18199217	122706348	PubChem:(122706348);PubMed;Biocyc:(CPD-19120)	2114	528.2657	272.33375	1639_sirius_1681	1681
-7515	1	3	1	6	0.13937076002138893	-153.85530368580982	0.09899497487437187	6.525111902196345	C13H24N6O4	[M + Na]+	DMKWYMWNEKIPFC	InChI=1S/C13H24N6O4/c14-13(15)17-6-2-4-9(12(22)23)19-10(20)7-18-11(21)8-3-1-5-16-8/h8-9,16H,1-7H2,(H,18,21)(H,19,20)(H,22,23)(H4,14,15,17)	5-(diaminomethylideneamino)-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoic acid	C1CC(NC1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O	-1.73127544	18223552	PubChem:(18223552);COCONUT:(CNP0324468)	2097154	351.17651	697.6393676757812	8390_sirius_8945	8945
-7516	1	1	1	1	0.13930838013685737	-502.6899471913196	0.9999999999999999	36.29823739282	C35H52N2O5	[M + H]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	581.39578	915.6587499999999	11446_sirius_12273	12273
-7517	1	1	1	1	0.1392470515218631	-603.3973234183269	0.9999999999999999	79.57502698368384	C33H47NO6	[M + H]+	YLDXDJDYDUJIIP	InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)	(8xi,9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-4-oxobutanoate	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CCCCC5)O)C	5.29260206	16405763;99569588;124900830;124900832;124488815;124488816;133549034	COCONUT:(CNP0259290);PubChem:(16405763 99569588 124900830 124900832 124488815 124488816 133549034);SuperNatural:(SN00110708 SN00110710 SN00110709 SN00110707);ZINC bio:(ZINC70705601 ZINC70705604 ZINC70705607 ZINC70705614)	3153922	554.34853	509.35375	4652_sirius_4839	4839
-7518	1	1	1	1	0.13922813724544378	-429.80023858539454	0.9939698492462312	52.56766602844972	C28H38N2O9	[M + H]+	HHCQVBCBDZQDKS	InChI=1S/C28H38N2O9/c1-15-12-18-25(33)19(14-20(31)26(18)38-6)30-27(34)17(3)8-7-9-21(36-4)22(39-28(29)35)11-10-16(2)24(32)23(13-15)37-5/h7-11,14-16,21-24,32H,12-13H2,1-6H3,(H2,29,35)(H,30,34)	8-demethylgeldanamycin	CC1CC(C(C(C=CC(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)O)OC	2.0999999	11519596;102398122	COCONUT:(CNP0173024);Natural Products:(UNPD52992);PubChem:(11519596 102398122);SuperNatural:(SN00291230);MeSH:(11519596 102398122);PubMed	3178566	547.2652	283.30501953124997	1782_sirius_1828	1828
-7519	1	1	1	1	0.13922161889876855	-290.3417968007309	0.9999999999999999	107.30417920177858	C17H25NO5	[M + H]+	JUYUUZVXPTVXKA	InChI=1S/C17H25NO5/c1-21-15-6-4-14(5-7-15)8-11-18(12-9-16(19)22-2)13-10-17(20)23-3/h4-7H,8-13H2,1-3H3	Methyl N-(3-methoxy-3-oxopropyl)-N-(2-(4-methoxyphenyl)ethyl)-beta-alaninate	COC1=CC=C(C=C1)CCN(CCC(=O)OC)CCC(=O)OC	1.79999995	56842277	PubChem:(56842277);NORMAN:(NS00038760)	262146	324.18102	295.605546875	1971_sirius_2023	2023
-7520	1	2	1	1	0.13921002683068925	-265.43651603716205	0.9999999999999999	39.42866303935265	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27827	758.7335263061523	9493_sirius_10154	10154
-7521	1	1	1	1	0.13915776930966517	-65.52513874738527	0.9999999999999999	260.0558892200076	C15H18O4	[M + H]+	VNVJJYZZBJKJFF	InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h6,9,11,13-14,17H,3-5H2,1-2H3	null	CC1CC(C2C(C3=C(C(=O)CC13)C)OC(=O)C2=C)O	0.699999988	23983715;51692969;51692970;51692971;93061203;124870932;124870933;124870934;124870935	COCONUT:(CNP0087361);PubChem:(23983715 51692969 51692970 51692971 93061203 124870932 124870933 124870934 124870935);SuperNatural:(SN00032751 SN00037521 SN00032750 SN00037522 SN00032749 SN00037523 SN00037524);ZINC bio:(ZINC31156655 ZINC31156660 ZINC31156665 ZINC31156672 ZINC35455159 ZINC35455162 ZINC35455164);additional;Training Set	3694594	263.12823	382.3557446289062	3115_sirius_3206	3206
-7522	1	1	2	2	0.1391124171636613	-87.87219676095872	0.9999999999999999	108.82643819401439	C13H16O4	[M - H2O + H]+	ZJNUBHSFFWAWTP	InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3	2-Buten-1-one, 1-(2,4,6-trimethoxyphenyl)-	CC=CC(=O)C1=C(C=C(C=C1OC)OC)OC	2.29999995	14162647;44233634;71342568	COCONUT:(CNP0404366);Natural Products:(UNPD121205 UNPD222405 UNPD53060);PubChem:(14162647 44233634 71342568);SuperNatural:(SN00240678 SN00300489);PubMed	3178562	219.10185	712.6915820312499	8777_sirius_9364	9364
-7523	1	1	1	1	0.13911161822115264	-237.39099945595103	0.9999999999999999	23.82275370108563	C23H31NO3	[M - H2O + Na]+	YQOGXQFQNKOPQX	InChI=1S/C23H31NO3/c1-16(2)14-18-6-9-20(10-7-18)17(3)23(25)24-13-12-19-8-11-21(26-4)22(15-19)27-5/h6-11,15-17H,12-14H2,1-5H3,(H,24,25)	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide	CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCC2=CC(=C(C=C2)OC)OC	5.19999981	1208184;1208185;4527515	COCONUT:(CNP0388314);Training Set;PubChem:(1208184 1208185 4527515);SuperNatural:(SN00048905 SN00048904);ZINC bio:(ZINC00978483 ZINC00978484)	3170306	374.20949	864.55328125	10767_sirius_11536	11536
-7524	1	2	1	3	0.13907658986315474	-410.8686752980598	0.271356783919598	44.89916472135317	C24H23N5O6	[M + H]+	UPEZJILVAAMOOJ	InChI=1S/C24H23N5O6/c1-35-18-4-2-16(3-5-18)19-6-9-22(30)28(25-19)14-23(31)26-11-15-10-17(13-26)20-7-8-21(29(33)34)24(32)27(20)12-15/h2-9,15,17H,10-14H2,1H3	null	COC1=CC=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)N3CC4CC(C3)C5=CC=C(C(=O)N5C4)[N+](=O)[O-]	1.39999998	122169401;126417850;135638042	PubChem:(122169401 126417850 135638042);COCONUT:(CNP0143551)	2097154	478.17132	258.84703125	1428_sirius_1465	1465
-7525	1	1	1	1	0.1390673396714628	-163.3770988439831	0.9999999999999999	15.065153915846446	C16H19NO4	[M + Na]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	312.12119	513.6359739981779	4760_sirius_4955	4955
-7526	1	1	1	1	0.13901989764608358	-198.82845281619487	0.9999999999999999	98.22344263366888	C24H39NO	[M + H]+	YPUOCYKJOLQYQS	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)	Oleanilide	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	8.2546463	91544;6105762;5354590	NORMAN:(NS00044298);PubChem:(91544 6105762 5354590);CHEBI:(53721);ZINC bio:(ZINC36349347);additional;MeSH:(5354590);PubMed	794726	358.31079	964.0899999999999	12252_sirius_13168	13168
-7527	1	1	1	1	0.1390127541790093	-44.18894481806303	0.9909547738693467	38.298738011018195	C26H34O12	[M + Na]+	DJRNHAFROSMVLC	InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)30)24-14(9-27)15(10-28)25(38-24)13-4-6-17(19(8-13)35-2)36-26-23(33)22(32)21(31)20(11-29)37-26/h3-8,14-15,20-33H,9-11H2,1-2H3	(2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	COC1=C(C=CC(=C1)C2C(C(C(O2)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)CO)O	-0.5	11753020	COCONUT:(CNP0187704);Natural Products:(UNPD125445 UNPD176519 UNPD229024 UNPD56144);PubChem:(11753020);SuperNatural:(SN00278377 SN00384488 SN00257038)	3178498	561.19525	274.41433593749997	1667_sirius_1709	1709
-7528	1	1	2	2	0.13896802703264172	-110.28808752152761	0.9999999999999999	50.45582684552054	C11H12O6	[M + H]+	MDKAXOLGQLHQIP	InChI=1S/C11H12O6/c1-6(12)17-9-5-7(11(13)14)4-8(15-2)10(9)16-3/h4-5H,1-3H3,(H,13,14)	3-acetyloxy-4,5-dimethoxybenzoate	CC(=O)OC1=CC(=CC(=C1OC)OC)C(=O)O	1.10000002	227808;6997193	COCONUT:(CNP0090711);PubChem:(227808 6997193);SuperNatural:(SN00120212);ZINC bio:(ZINC01843136)	3153922	241.07093	291.2620654296875	1904_sirius_1953	1953
-7529	1	1	1	1	0.13891612683535728	-289.4847344349508	0.9999999999999999	113.3217424504628	C20H23NO4	[M + H]+	GVIKNTWMFMTKOI	InChI=1S/C20H23NO4/c1-23-17-6-4-14(5-7-17)10-20(22)21-9-8-15-11-18(24-2)19(25-3)12-16(15)13-21/h4-7,11-12H,8-10,13H2,1-3H3	1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methoxyphenyl)ethanone	COC1=CC=C(C=C1)CC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	2.79999995	4869432	COCONUT:(CNP0223817);PubChem:(4869432);SuperNatural:(SN00073770);PubMed;ZINC bio:(ZINC04089576)	3153986	342.17069	697.0274999999999	8402_sirius_8959	8959
-7530	1	1	1	1	0.13891476697916452	-95.94132821930744	0.9999999999999999	172.01287359083355	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18068	545.3137892150878	5370_sirius_5611	5611
-7531	1	1	1	1	0.1388695996928101	-439.18906505488314	0.9999999999999999	54.39069233002613	C33H41NO5	[M + H]+	UDAKLXKUDGRWLU	InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3	3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CCC(=O)N4CCC5(CCCCC5C4)O	5.5999999	1764923;3544000;6570807;16400412;42235370	COCONUT:(CNP0349028);PubChem:(1764923 3544000 6570807 16400412 42235370);SuperNatural:(SN00082664);ZINC bio:(ZINC08918209)	3153922	532.30628	938.1975	11848_sirius_12720	12720
-7532	1	1	3	3	0.13880468785639855	-321.83129487744395	0.9999999999999999	24.490589144466206	C30H32N2O6	[M + H]+	DUDIWAZOEHKYGC	InChI=1S/C30H32N2O6/c1-4-5-6-16-38-23-12-9-21(10-13-23)27-26(28(33)22-11-14-24(36-2)25(17-22)37-3)29(34)30(35)32(27)19-20-8-7-15-31-18-20/h7-15,17-18,27,33H,4-6,16,19H2,1-3H3	4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione	CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CC4=CN=CC=C4	5.0999999	3865241;5942305;16429349;27301823;27301825	PubChem:(3865241 5942305 16429349 27301823 27301825);PubChem class - safety and toxic	67108866	517.2341	580.946484375	6054_sirius_6381	6381
-7533	1	1	1	1	0.13879117447065106	-152.91845264388874	0.9994974874371858	17.240148155838245	C17H21NO2	[M + Na]+	UPMJXBLRDCBHGF	InChI=1S/C17H21NO2/c1-13(15-7-5-4-6-8-15)18-12-14-9-10-16(19-2)17(11-14)20-3/h4-11,13,18H,12H2,1-3H3	(3,4-Dimethoxybenzyl)-(1-phenylethyl)amine	CC(C1=CC=CC=C1)NCC2=CC(=C(C=C2)OC)OC	3.54764462	961394;961395;2758401;6957385;6957386;53394884	PubChem class - safety and toxic;PubChem:(961394 961395 2758401 6957385 6957386 53394884);PubMed	67108930	294.1467	523.009375	4917_sirius_5123	5123
-7534	1	1	1	1	0.13878053103575444	-143.40639151133894	0.9999999999999999	63.43055603934984	C18H16O2	[M + H3N + H]+	IZVFYHBVHNNKGE	InChI=1S/C18H16O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4-9,19-20H,1H2,2-3H3	5-ethenyl-1,6-dimethylphenanthrene-2,7-diol	CC1=C(C=CC2=C1C=CC3=CC(=C(C(=C32)C=C)C)O)O	5.19999981	5316773	COCONUT:(CNP0184435);KNApSAcK:(15761);Natural Products:(UNPD124867);PubChem:(5316773);SuperNatural:(SN00243691)	3178514	282.14924	391.26201338488585	3227_sirius_3324	3324
-7535	1	1	1	1	0.1387757684373153	-451.62915027203815	0.9999999999999999	31.536723455653735	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32469	927.99515625	11685_sirius_12538	12538
-7536	1	1	1	1	0.1386798784217112	-526.7195812449007	0.9999999999999999	77.11641077891147	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35444	708.2049999999999	8620_sirius_9192	9192
-7537	1	1	1	1	0.1386676325895626	-340.1421230286931	0.9999999999999999	62.573268480085424	C20H27NO7	[M + H]+	QXVXOQRJFUTTHT	InChI=1S/C20H27NO7/c1-21-13-9-12(10-14(21)19(24)18(13)23)28-17(22)6-5-11-7-15(25-2)20(27-4)16(8-11)26-3/h5-8,12-14,18-19,23-24H,9-10H2,1-4H3	[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate	CN1C2CC(CC1C(C2O)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	1.39999998	11589253;102179367	COCONUT:(CNP0163147);KNApSAcK:(41749);Natural Products:(UNPD169692);PubChem:(11589253 102179367);SuperNatural:(SN00285157);MeSH:(102179367);PubMed	3178582	394.18655	295.924375	1976_sirius_2028	2028
-7538	1	1	1	1	0.13865165654489647	-176.82006909912894	0.9889447236180904	71.99613242864638	C24H32O7	[M + Na]+	YEFOAORQXAOVJQ	InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3	Schizandra	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	4.0	23915;3001664;468078;5318662;11102092;10455507;38988908	SuperNatural:(SN00020904 SN00003485 SN00002720 SN00002721);ZINC bio:(ZINC02037016 ZINC02037017 ZINC03799118 ZINC14692402);additional;MeSH:(23915 468078 3001664 10455507 11102092);PubMed;COCONUT:(CNP0129766);KNApSAcK:(34219);Natural Products:(UNPD38318 UNPD56341);PubChem:(23915 3001664 468078 5318662 11102092 10455507 38988908);CHEBI:(80900);KEGG:(C17064);PubChem class - safety and toxic;Training Set	70836598	455.20439	906.43625	11315_sirius_12126	12126
-7539	1	1	1	1	0.13863519663933427	-98.41873257919914	0.9999999999999999	64.15985602393123	C16H16N2O2	[M + H]+	FBWIMFFAXHJMSS	InChI=1S/C16H16N2O2/c1-11-3-7-13(8-4-11)17-15(19)16(20)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,19)(H,18,20)	p-Oxalotoluidide	CC1=CC=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)C	3.0999999	18695	PubChem class - safety and toxic;PubChem:(18695);PubMed	67108930	269.1287	497.9565625	4532_sirius_4709	4709
-7540	1	1	1	1	0.13859395428638657	-262.0448521049574	0.0	37.45711420674207	C20H36N6O9	[M + H]+	UYIVSANDADWSOF	InChI=1S/C20H36N6O9/c1-8(2)14(26-20(35)15(10(4)29)23-11(5)30)19(34)22-9(3)17(32)25-13(7-28)18(33)24-12(6-27)16(21)31/h8-10,12-15,27-29H,6-7H2,1-5H3,(H2,21,31)(H,22,34)(H,23,30)(H,24,33)(H,25,32)(H,26,35)	(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide	CC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)N)NC(=O)C(C(C)O)NC(=O)C	-3.75655103	444172	PubChem:(444172);PubMed;PubChem class - bio and metabolites	16777282	505.26295	635.85	7201_sirius_7628	7628
-7541	1	1	1	1	0.13858405427530462	-170.99246568568248	0.9999999999999999	30.920048911112637	C23H41NO2	[M + Na]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	386.30344	940.92314453125	11876_sirius_12750	12750
-7542	1	4	1	7	0.13854908876538694	-1069.4736073126483	0.09296482412060302	42.11791463184608	C18H26N2O12	[M + H]+	GNQQJZKGGHOMBD	InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)	5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazine-1-carbonyl]oxy-2-methyl-1,3-dioxane-2-carboxylic acid	CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O	-1.29999995	4369594	COCONUT:(CNP0343184);PubChem:(4369594);PubMed;PubChem class - drug;PubChem class - bio and metabolites	52428866	463.15466	290.63874999999996	1889_sirius_1938	1938
-7543	1	1	1	1	0.13849883728563503	-338.799340526763	0.9964824120603015	16.673359763904962	C27H43NO4	[M + K]+	RTQDXHMAHWNJLQ	InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3	null	CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	3.29999995	3730728;16395822;16397295;102119836;124839494;124839495;124867808;124867809	COCONUT:(CNP0363365);KNApSAcK:(28383);Natural Products:(UNPD49013 UNPD105919 UNPD144058);PubChem:(3730728 16395822 16397295 102119836 124839494 124839495 124867808 124867809);SuperNatural:(SN00266357 SN00107120 SN00255403 SN00105864);ZINC bio:(ZINC70665548 ZINC70670183);PubMed	3186770	484.28249	935.8143749999999	11789_sirius_12650	12650
-7544	1	1	1	1	0.13849016008381565	-727.5492477336162	0.9999999999999999	54.642782784585826	C27H51NO2	[M + H]+	CLAGILMPDRRMOU	InChI=1S/C27H52NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(29)30-24-25-19-18-23-28(2)22-17-16-20-26(25)28/h25-26H,3-24H2,1-2H3/q+1	(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C1CCCC2)C	9.19999981	438946;16397085;44657442;98562756;124837675;124837676;124839319;124839320	COCONUT:(CNP0367801);PubChem:(438946 16397085 44657442 98562756 124837675 124837676 124839319 124839320);SuperNatural:(SN00107068);ZINC bio:(ZINC70670131)	3153922	422.40004	1017.7628320312499	12913_sirius_13929	13929
-7545	1	1	1	1	0.13844075063894898	-184.5572115124637	0.9969849246231156	33.711310916496615	C18H19NO5	[M + Na]+	MHHDPGHZHFJLBZ	InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)	Z-L-serine benzyl ester	C1=CC=C(C=C1)COC(=O)C(CO)NC(=O)OCC2=CC=CC=C2	2.20000005	562178;7019800;6992970	COCONUT:(CNP0118133);Training Set;PubChem:(562178 7019800 6992970);PubMed	2113602	352.1156	446.39750000000004	3858_sirius_3983	3983
-7546	1	1	1	1	0.13836931780370718	-556.5818950799513	0.9999999999999999	52.61921213686037	C36H52N2O4	[M + H]+	PUYWNZLOAVHNOL	InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3	Palmitan hydroxymethylfenylbutazon	CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC	11.5	3039093	PubChem:(3039093);PubChem class - safety and toxic	67108866	577.40062	748.12201171875	9336_sirius_9979	9979
-7547	1	1	1	2	0.13836767663229008	-293.69715862848113	0.2502512562814071	39.89689498302098	C24H41NO6	[M + H]+	XDFZRFBIZJREOQ	InChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29)	methyl N-(15-hydroxy-1,9-dioxoprost-13-en-1-yl)serinate	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NC(CO)C(=O)OC)O	3.20000005	3369543;16397286;71964287;110210939;137950297	COCONUT:(CNP0368607);PubChem:(3369543 16397286 71964287 110210939 137950297);SuperNatural:(SN00086655);ZINC bio:(ZINC12660313)	3153922	440.29902	622.855	6873_sirius_7266	7266
-7548	1	2	1	1	0.13834162239397163	-712.0372408203699	0.9999999999999999	133.6340065303705	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41642	990.6575	12638_sirius_13621	13621
-7549	1	1	1	1	0.13831740620889027	-185.77364846182118	0.9999999999999999	43.14426312554741	C21H28O7	[M + H]+	HBRKQMNFEIZZOU	InChI=1S/C21H28O7/c1-11(2)19(24)27-16-10-21(6,28-14(5)22)17(23)8-7-12(3)9-15-18(16)13(4)20(25)26-15/h12,15-16,18H,1,4,7-10H2,2-3,5-6H3	Lychnostatin 2	CC1CCC(=O)C(CC(C2C(C1)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C	3.0999999	196827	COCONUT:(CNP0210733);KNApSAcK:(12320);Natural Products:(UNPD44258);PubChem:(196827);SuperNatural:(SN00352571);CHEBI:(66602);MeSH:(196827);PubMed	3178614	393.19157	625.9849999999999	6963_sirius_7367	7367
-7550	1	1	1	1	0.13827571554762572	-339.5821925445041	0.9984924623115576	25.701049786636226	C30H32N2O6	[M + Na]+	UCFOJMBNEVBREZ	InChI=1S/C30H32N2O6/c1-32(30(36)38-19-21-11-3-2-4-12-21)27(28(33)34)17-9-10-18-31-29(35)37-20-26-24-15-7-5-13-22(24)23-14-6-8-16-25(23)26/h2-8,11-16,26-27H,9-10,17-20H2,1H3,(H,31,35)(H,33,34)	null	CN(C(CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)C(=O)OCC4=CC=CC=C4	5.44140768	""	COCONUT:(CNP0024292)	2097152	539.21581	603.420625	6459_sirius_6813	6813
-7551	1	1	1	1	0.13824506825423769	-342.6157548226353	0.9999999999999999	124.71761956925862	C22H30N2O3	[M + H]+	IKGCNOXJYOBUNZ	InChI=1S/C22H30N2O3/c1-2-18(27)24-17-7-9-21(11-14-25)8-4-12-23-13-10-22(17,20(21)23)15-5-3-6-16(26)19(15)24/h3,5-6,17,20,25-26H,2,4,7-14H2,1H3	null	CCC(=O)N1C2CCC3(CCCN4C3C2(CC4)C5=C1C(=CC=C5)O)CCO	2.29999995	11349233	COCONUT:(CNP0133567);KNApSAcK:(24571);Natural Products:(UNPD85889 UNPD193105);PubChem:(11349233);SuperNatural:(SN00301760 SN00334398)	3178514	371.23353	692.9442858886719	8327_sirius_8878	8878
-7552	1	1	1	1	0.13814914454797184	-106.89107918623681	0.9999999999999999	32.770041785545125	C22H38O12	[M + Na]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	517.22592	304.22875	2129_sirius_2186	2186
-7553	1	1	1	4	0.13810992308135417	-515.9082199535006	0.45527638190954783	61.9453343943389	C28H35N5O7	[M + H]+	SDQPNMCIUPBBDV	InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)	null	CC1=CC(=NO1)C(=O)NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NCC2=CC=CC3=CC=CC=C32	2.0	118226716;129093876	PubChem:(118226716 129093876);PubChem class - bio and metabolites	16777218	554.26056	474.6125	4200_sirius_4349	4349
-7554	1	1	1	1	0.13810968325809533	-174.40271682262374	0.9999999999999999	108.67918840110755	C28H46O4	[M + H]+	RYGBVOASDMNHGN	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3	Isononyl isoundecyl phthalate	CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C	9.22389126	44153542	PubChem:(44153542);NORMAN:(NS00038820)	262146	447.34761	971.5062499999999	12347_sirius_13272	13272
-7555	1	1	1	2	0.1381050930203362	-438.09394435162983	0.9512562814070351	55.81672106009312	C13H22N6O5	[M + H]+	IWWPPYAHLDRYPH	InChI=1S/C13H22N6O5/c14-13(15)16-5-1-2-8(12(23)24)19-10(21)6-17-11(22)7-3-4-9(20)18-7/h7-8H,1-6H2,(H,17,22)(H,18,20)(H,19,21)(H,23,24)(H4,14,15,16)	(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid	C1CC(=O)NC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O	-2.9000001	18605711;20224930;134686790	COCONUT:(CNP0229842);PubChem:(18605711 20224930 134686790);PubChem class - bio and metabolites	18874370	343.17356	264.234870300293	1515_sirius_1553	1553
-7556	1	1	1	1	0.13808675531816503	-487.4660220669154	0.9999999999999999	72.39136944242199	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31225	804.4634375	9975_sirius_10682	10682
-7557	1	1	1	1	0.13802769782961233	-523.4383667576267	0.9999999999999999	71.49448555046732	C37H52N2O4	[M + H]+	HLFDBGBBWUJBTJ	InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42)	1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NC6=CC=CC=N6)C)C)C)C	7.5999999	4334412;94855484;94855486;94855487;94855488;129449111;129449112;129449113;129449114	COCONUT:(CNP0017333);Training Set;PubChem:(4334412 94855484 94855486 94855487 94855488 129449111 129449112 129449113 129449114)	2113538	589.40068	755.185498046875	9440_sirius_10095	10095
-7558	1	1	3	3	0.13801970271707417	-15.507958451842468	0.9999999999999999	86.69657252512835	C12H22O11	[M - H4O2 + H]+	YGEHCIVVZVBCLE	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2	Solabiose	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	-5.0	122350;123781;193707;194642;4186181;5460443;22887127;51064147;53477867;71771810;88100334;88101260;86740930;88372707;92024242;102041186;101762857;117846734;121434280;129850966	COCONUT:(CNP0178429);HMDB:(6603);Natural Products:(UNPD48456 UNPD28363);PubChem:(122350 123781 193707 194642 4186181 5460443 22887127 51064147 53477867 71771810 88100334 88101260 86740930 88372707 92024242 102041186 101762857 117846734 121434280 129850966);SuperNatural:(SN00286219);EcoCyc Mine;MeSH:(122350 123781 193707 194642);PubMed;KEGG Mine	25772982350	307.103	303.42125	2115_sirius_2172	2172
-7559	1	1	1	1	0.13797763171602356	-384.5833150513732	0.9999999999999999	36.91173859981819	C29H42N2O5	[M + H]+	IFTVVUGBOQTQJH	InChI=1S/C29H43N2O5/c1-21(2)29(20-30,23-18-26(34-7)28(36-9)27(19-23)35-8)14-10-15-31(3,4)16-13-22-11-12-24(32-5)25(17-22)33-6/h11-12,17-19,21H,10,13-16H2,1-9H3/q+1	[4-cyano-5-methyl-4-(3,4,5-trimethoxyphenyl)hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium	CC(C)C(CCC[N+](C)(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	5.24402523	134083	MeSH:(134083);PubChem:(134083);PubMed	70	499.31696	845.6018750000001	10502_sirius_11245	11245
-7560	1	1	1	1	0.13796433260144034	-124.81334319865456	0.9999999999999999	71.20240758304293	C27H28O16	[M + H]+	HFBBSRMRXUQIAW	InChI=1S/C27H28O16/c28-7-14-17(31)19(33)21(35)24(42-14)16-11(30)6-13-15(18(16)32)10(29)5-12(41-13)8-1-3-9(4-2-8)40-27-23(37)20(34)22(36)25(43-27)26(38)39/h1-6,14,17,19-25,27-28,30-37H,7H2,(H,38,39)	null	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	-1.39999998	131833491	HMDB:(127116);PubChem:(131833491);PubChem class - bio and metabolites	16777226	609.14644	232.59	1144_sirius_1175	1175
-7561	1	1	1	1	0.13789115642549996	-73.9890727190293	0.9999999999999999	47.29702691736091	C14H31NO	[M - H2O + H]+	NVVIPTJXAPYCCX	InChI=1S/C14H32NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h16H,4-14H2,1-3H3/q+1	dodecyl-hydroxy-dimethylazanium	CCCCCCCCCCCC[N+](C)(C)O	5.4000001	444279	PubChem:(444279);PubMed;PubChem class - bio and metabolites	16777282	212.23762	622.640625	6867_sirius_7260	7260
-7562	1	1	1	1	0.1378790676828626	-327.33183282049845	0.9999999999999999	40.35859883425958	C15H22N4O2	[M + H]+	SIAZUVWUDWNFIH	InChI=1S/C15H22N4O2/c20-14(18-13-4-2-1-3-5-13)8-11-17-19-15(21)12-6-9-16-10-7-12/h6-7,9-10,13,17H,1-5,8,11H2,(H,18,20)(H,19,21)	N-cyclohexyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide	C1CCC(CC1)NC(=O)CCNNC(=O)C2=CC=NC=C2	1.5	27389	PubChem:(27389);PubChem class - safety and toxic	67108866	291.18202	244.491875	1250_sirius_1282	1282
-7563	1	1	1	1	0.13785049229011992	-208.29166105784003	0.9999999999999999	32.36990926501227	C21H26O6	[M + Na]+	RIYSDQALFSNBHQ	InChI=1S/C21H26O6/c1-6-15(2)20(22)27-13-11-16(3)21(23)26-12-7-8-17-9-10-18(24-4)19(14-17)25-5/h6-11,14H,12-13H2,1-5H3	null	CC=C(C)C(=O)OCC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC)OC	3.9000001	10619399	COCONUT:(CNP0162705);Natural Products:(UNPD88659);PubChem:(10619399);SuperNatural:(SN00260727)	3178498	397.16283	626.62443359375	6987_sirius_7392	7392
-7564	1	1	1	1	0.1378255060136829	-591.3230024404447	0.9999999999999999	103.06437034896989	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26958	889.6810660362244	11090_sirius_11875	11875
-7565	1	1	1	1	0.13781839131482473	-394.61893565945036	0.9999999999999999	80.3216642836331	C28H42N2O3	[M + H]+	JSQAZMLPRSPZMW	InChI=1S/C28H42N2O3/c1-18-12-16-30(17-13-18)27(33)19(2)22-10-14-28(4)15-11-23(20(3)24(28)25(22)31)29-26(32)21-8-6-5-7-9-21/h5-9,18-20,22-25,31H,10-17H2,1-4H3,(H,29,32)	null	CC1CCN(CC1)C(=O)C(C)C2CCC3(CCC(C(C3C2O)C)NC(=O)C4=CC=CC=C4)C	5.0999999	28962578;28962580;45361404	COCONUT:(CNP0376656);PubChem:(28962578 28962580 45361404);SuperNatural:(SN00025760 SN00025761);ZINC bio:(ZINC20466295 ZINC20466298)	3153922	455.32733	893.1773828124999	11136_sirius_11924	11924
-7566	1	1	1	1	0.13780767016609724	-266.1332200998266	0.9999999999999999	39.31000985000567	C17H21NO6	[M - H2O + H]+	PRCHFZRFFXGVHA	InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3	3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one	CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCOC)O	1.10000002	652689;7068150;7068151	COCONUT:(CNP0208636 CNP0371039);PubChem:(652689 7068150 7068151);SuperNatural:(SN00093096 SN00093078);PubMed;ZINC bio:(ZINC18268039 ZINC18279342)	3153986	318.134	520.77388671875	4889_sirius_5094	5094
-7567	1	1	1	1	0.13780101373701	-238.42695522865168	0.9999999999999999	136.55636619900207	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19122	693.0475	8331_sirius_8882	8882
-7568	1	4	1	5	0.13779619040691624	-368.33877481407666	0.19899497487437187	21.509227824559837	C27H39N3O3	[M + H]+	MMKAXNSSQNZMQY	InChI=1S/C27H39N3O3/c1-16(24(32)30-26(3,4)5)20-11-13-27(6)14-12-21(17(2)22(27)23(20)31)29-25(33)19-9-7-18(15-28)8-10-19/h7-10,16-17,20-23,31H,11-14H2,1-6H3,(H,29,33)(H,30,32)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NC(C)(C)C)O)C)NC(=O)C3=CC=C(C=C3)C#N	4.30000019	28962655;28962657;45361432	COCONUT:(CNP0025442);PubChem:(28962655 28962657 45361432);ZINC bio:(ZINC20466438 ZINC20466440)	2105346	454.30697	883.900625	11012_sirius_11792	11792
-7569	1	1	1	1	0.13777910312524783	-193.95621674649485	0.9964824120603014	35.92223945494118	C20H22N2O2	[M + H]+	FQVVZFBADWRHFS	InChI=1S/C20H22N2O2/c1-22-14-16(18-5-3-4-6-19(18)22)13-20(23)21-12-11-15-7-9-17(24-2)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,21,23)	null	CN1C=C(C2=CC=CC=C21)CC(=O)NCCC3=CC=C(C=C3)OC	3.0999999	45509922	COCONUT:(CNP0250417);PubChem:(45509922);SuperNatural:(SN00101887);ZINC bio:(ZINC38746550)	3153922	323.17611	234.7971875	1169_sirius_1200	1200
-7570	1	1	1	1	0.13776849671975452	-388.7797448264586	0.9999999999999999	98.4862529589106	C30H43NO5	[M + H]+	NINHBZILGZWTQT	InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-34H,6-9,12,14-15H2,1-5H3,(H,31,36)	null	CCC1CC2(C=C(C(CC23C(=O)C(=C(C4(C5CCCC(C5C=CC4CC1O)O)C)O)C(=O)N3)C)C)C	4.19999981	87057560	PubChem:(87057560);PubMed;PubChem class - bio and metabolites	16777282	498.32138	730.5982421875	9089_sirius_9709	9709
-7571	1	5	1	1	0.13776409308023901	-135.96049553017016	0.9999999999999999	10.8218587834563	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27767	619.44125	6808_sirius_7198	7198
-7572	1	1	1	1	0.1377590663070486	-128.03245244161374	0.9999999999999999	21.96041169961957	C14H25NO	[M + Na]+	MAGQQZHFHJDIRE	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)	Pellitorin	CCCCCC=CC=CC(=O)NCC(C)C	4.4000001	3009280;5318516;12314028;11368078;25131578;137319921	HMDB:(30951);PubChem class - food;SuperNatural:(SN00020560 SN00246491);ZINC bio:(ZINC13838505);additional;MeSH:(5318516);PubMed;COCONUT:(CNP0147800);KNApSAcK:(28813);Natural Products:(UNPD220100 UNPD183829 UNPD95702);PubChem:(3009280 5318516 12314028 11368078 25131578 137319921);CHEBI:(69686);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	221831294	246.18319	709.3600932922761	8647_sirius_9220	9220
-7573	1	1	3	3	0.13774183735215498	-104.83663567670116	0.9999999999999999	139.88773673944033	C15H16O4	[M + H]+	FKOIGOIMEKSAON	InChI=1S/C15H16O4/c1-17-13-8-10(9-14(18-2)15(13)19-3)11-6-4-5-7-12(11)16/h4-9,16H,1-3H3	null	COC1=CC(=CC(=C1OC)OC)C2=CC=CC=C2O	3.0999999	44605717	COCONUT:(CNP0261779);Natural Products:(UNPD56755);PubChem:(44605717);SuperNatural:(SN00317020);PubMed	3178562	261.11211	587.9287109375	6188_sirius_6524	6524
-7574	1	2	1	3	0.1377414804610938	-332.8245621160339	0.6979899497487438	30.669261538579676	C15H26N2O3	[M + Na]+	XNBGKXDYQLGJOJ	InChI=1S/C15H26N2O3/c1-11(2)17-7-5-13-9-16(15(19)10-20-3)6-4-12(13)8-14(17)18/h11-13H,4-10H2,1-3H3	null	CC(C)N1CCC2CN(CCC2CC1=O)C(=O)COC	1.14771271	""	COCONUT:(CNP0024416);SuperNatural:(SN00021840)	3145728	305.18418	669.301875	7806_sirius_8283	8283
-7575	1	1	1	1	0.13768633400612074	-223.94388968163128	0.9999999999999999	47.82396439679486	C15H17NO2	[M + H]+	DLGWUDJVBCRQAR	InChI=1S/C15H17NO2/c1-2-18-14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)17/h3-10,16-17H,2,11H2,1H3	2-[(4-ethoxyanilino)methyl]phenol	CCOC1=CC=C(C=C1)NCC2=CC=CC=C2O	3.4000001	853654	PubChem:(853654);PubChem class - safety and toxic	67108866	244.13341	510.7025	4672_sirius_4861	4861
-7576	1	1	1	2	0.1375978252343417	-394.9709685033929	0.9658291457286433	46.083848233977534	C18H24N2O6S	[M + H]+	TUZCGQBULDQMTL	InChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)	4-hydroxy-1-[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid	CSCCC(C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCC2=CC=CC=C2	1.20000005	3527722;7082622;7082623;7082624;7082625;7082626;7082627;7082630;7082631;16398216	COCONUT:(CNP0047482 CNP0373050);PubChem:(3527722 7082622 7082623 7082624 7082625 7082626 7082627 7082630 7082631 16398216);SuperNatural:(SN00070014 SN00070016 SN00070013 SN00070015);ZINC bio:(ZINC04042886 ZINC04042890 ZINC04042893 ZINC04042898)	3153922	397.14345	265.515625	1527_sirius_1566	1566
-7577	1	1	1	1	0.1375202812535934	-197.0054749900956	0.9999999999999999	40.79836160772701	C14H13NO3	[M + H]+	PCVKSPFVZBYIEH	InChI=1S/C14H13NO3/c16-12-6-4-11(5-7-12)10-13(14(17)18)15-8-2-1-3-9-15/h1-9,13H,10H2,(H-,16,17,18)/p+1	null	C1=CC=[N+](C=C1)C(CC2=CC=C(C=C2)O)C(=O)O	2.1702323	46210882;46210883	MeSH:(46210883);Natural Products:(UNPD59682);PubChem:(46210882 46210883);PubMed	32838	244.09714	437.0025	3683_sirius_3801	3801
-7578	1	2	1	4	0.13748428694779768	-273.6408590468526	0.7000000000000001	9.440874476222016	C26H41NO4	[M + K]+	YVPDWGJLXBNGPX	InChI=1S/C26H41NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h5,16,18-22,28H,4,6-15H2,1-3H3,(H,27,29)(H,30,31)	3-Hydroxy-5-cholenoylglycine	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	4.80000019	125789;54529649;53461974;53470790	MeSH:(125789);PubChem:(125789 54529649 53461974 53470790);PubMed	70	470.26689	896.78375	11177_sirius_11969	11969
-7579	1	1	3	3	0.1374786975087185	-62.64930851359048	0.9999999999999999	102.05690591871361	C21H22O5	[M - H2O + H]+	BUWQOPHMYRXMLL	InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3	Ambcb5215686	COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	4.0	2272969;2272970;1381237;463904	NORMAN:(NS00009670);COCONUT:(CNP0192909);Natural Products:(UNPD189976);PubChem:(2272969 2272970 1381237 463904);SuperNatural:(SN00371542);PubMed	3440706	337.14406	555.6646700299418	5574_sirius_5846	5846
-7580	1	1	1	1	0.13746130705066653	-407.11593995926	0.9999999999999999	74.89283637158051	C30H43NO5	[M + H]+	NINHBZILGZWTQT	InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-34H,6-9,12,14-15H2,1-5H3,(H,31,36)	null	CCC1CC2(C=C(C(CC23C(=O)C(=C(C4(C5CCCC(C5C=CC4CC1O)O)C)O)C(=O)N3)C)C)C	4.19999981	87057560	PubChem:(87057560);PubMed;PubChem class - bio and metabolites	16777282	498.32179	773.9103124999999	9661_sirius_10331	10331
-7581	1	1	1	1	0.13744142470248327	-597.0142190887333	0.9999999999999999	65.4301663127739	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.2761	748.08	9339_sirius_9982	9982
-7582	1	2	1	4	0.13739319142975925	-583.667935166498	0.36783919597989956	17.9787675479881	C37H46N2O7	[M + Na]+	QSDFOLZSMBXDJI	InChI=1S/C37H46N2O7/c38-21-45-33-17-23(7-11-30(33)41)6-9-26(40)19-31(42)28-10-8-24-18-25(16-22-4-2-1-3-5-22)34(28)29-20-32(43)36(44)37(35(24)29)46-27-12-14-39-15-13-27/h1-5,7,11,17,20,24-25,27-28,31,34,39,41-44H,6,8-10,12-16,18-19,21,38H2/p+1	null	C1CC(C2C(CC1C3=C(C(=C(C=C23)O)O)OC4CC[NH2+]CC4)CC5=CC=CC=C5)C(CC(=O)CCC6=CC(=C(C=C6)O)OCN)O	0.0	""	COCONUT:(CNP0375839 CNP0114573);SuperNatural:(SN00175832)	3145728	653.32032	720.0625	8907_sirius_9507	9507
-7583	1	1	1	1	0.13736403911202816	-722.1286978033451	0.9999999999999999	149.63874129770238	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.416	999.1399249029159	12741_sirius_13739	13739
-7584	1	1	1	1	0.13735578775691532	-230.86969172778763	0.9999999999999999	48.543239233634246	C16H17NO4	[M + H]+	SYIDOEWSHKRTSH	InChI=1S/C16H17NO4/c1-21-15-10-12(4-7-14(15)19)16(20)17-9-8-11-2-5-13(18)6-3-11/h2-7,10,18-19H,8-9H2,1H3,(H,17,20)	null	COC1=C(C=CC(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	2.37882495	53475488	COCONUT:(CNP0408010);PubChem:(53475488);PubMed	2097218	288.12373	452.23375	3919_sirius_4052	4052
-7585	1	1	1	1	0.13728931292959054	-119.3964937769885	0.9999999999999999	56.712234858157245	C20H20O5	[M + Na]+	OIXPKFRMEUTHOG	InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3	alpha-Guaiaconic acid	CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	4.30000019	165795	COCONUT:(CNP0171943);Natural Products:(UNPD114694);PubChem:(165795);SuperNatural:(SN00036058);ZINC bio:(ZINC00019047);additional;MeSH:(165795);Training Set;PubMed	3727430	363.12075	618.3895312499999	6793_sirius_7182	7182
-7586	1	1	1	1	0.13719121157509467	-373.9848917311484	0.0	74.09505645737774	C24H31NO7	[M + H]+	LHSOMWLMDXGMLV	InChI=1S/C24H31NO7/c1-5-6-7-15-12-21(28)31-23-16-8-10-24(2,3)32-17(16)13-18(22(15)23)30-14-19(26)25-11-9-20(27)29-4/h12-13H,5-11,14H2,1-4H3,(H,25,26)	null	CCCCC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCC(=O)OC)(C)C	3.5	52905071	COCONUT:(CNP0351299);PubChem:(52905071);SuperNatural:(SN00104862);ZINC bio:(ZINC62001348)	3153922	446.21822	671.2	7876_sirius_8363	8363
-7587	1	1	1	1	0.13711215963399476	-525.2525075192798	0.9999999999999999	114.39621433120662	C25H37NO8	[M + H]+	WTGSJCREXITWMD	InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3	Dimethyl ((1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)methyl)(2-methylpropyl)malonate	CCOC(=O)CC1C2=CC(=C(C=C2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC)OC)OC	3.4000001	44151280	PubChem:(44151280);NORMAN:(NS00062611)	262146	480.2592	664.5675000000001	7685_sirius_8149	8149
-7588	1	1	1	1	0.13692514375007867	-386.4163874887057	0.9994974874371858	6.955233640139604	C30H34N2O8	[M + K]+	RHYDBWMLBZKJKB	InChI=1S/C30H34N2O8/c1-19-21-16-24(38-2)25(39-3)18-23(21)40-28(36)22(19)17-26(33)32-14-11-30(12-15-32,20-8-5-4-6-9-20)29(37)31-13-7-10-27(34)35/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,31,37)(H,34,35)	4-[[1-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid	CC1=C(C(=O)OC2=CC(=C(C=C12)OC)OC)CC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)NCCCC(=O)O	2.29999995	16406007	COCONUT:(CNP0028366 CNP0197467);PubChem:(16406007);SuperNatural:(SN00110994);ZINC bio:(ZINC70706582)	3153922	589.19528	575.8276171875	5932_sirius_6236	6236
-7589	1	3	1	4	0.13690801576779252	-271.0406832948914	0.06331658291457287	13.598483055616967	C16H13N3O3	[M + K]+	OBAWZPBSQYASTO	InChI=1S/C16H13N3O3/c1-22-12-7-5-11(6-8-12)18-15(20)13-10-17-14-4-2-3-9-19(14)16(13)21/h2-10H,1H3,(H,18,20)	N-(4-methoxyphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide	COC1=CC=C(C=C1)NC(=O)C2=CN=C3C=CC=CN3C2=O	1.67140329	3075180	PubChem class - safety and toxic;PubChem:(3075180);PubMed	67108930	334.05885	499.1175	4545_sirius_4723	4723
-7590	1	1	1	1	0.13688661581310518	-55.26307953158076	0.9999999999999999	242.01810745866862	C15H22O4	[M + H]+	BPUNWVGCTMEMKQ	InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3	Pulchellin	CC1CC2C(CC3(C1C(CC3O)O)C)C(=C)C(=O)O2	1.70000005	98168;257280;366039;12309649;12309650;11969896;44177310;50915273;50990212;122361627;122401487	COCONUT:(CNP0316408);KNApSAcK:(21065);Natural Products:(UNPD137634 UNPD10108 UNPD44039 UNPD81096 UNPD144226 UNPD74561 UNPD122839);PubChem:(98168 257280 366039 12309649 12309650 11969896 44177310 50915273 50990212 122361627 122401487);SuperNatural:(SN00266311 SN00225146 SN00320631 SN00281250 SN00342608 SN00247367 SN00331423);PubMed	3178578	267.15961	234.81	1166_sirius_1197	1197
-7591	1	2	1	1	0.13686167866502494	-280.32084060416327	0.9999999999999999	35.55728586798248	C28H28N2O4	[M + H]+	ZKOHXQGFGKJWGU	InChI=1S/C28H28N2O4/c1-3-5-15-33-27(31)21-17-25(29-23-13-9-7-11-19(21)23)26-18-22(28(32)34-16-6-4-2)20-12-8-10-14-24(20)30-26/h7-14,17-18H,3-6,15-16H2,1-2H3	dibutyl 2,2''-biquinoline-4,4''-dicarboxylate	CCCCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=NC4=CC=CC=C4C(=C3)C(=O)OCCCC	6.4000001	1896338	PubChem:(1896338);PubChem class - safety and toxic	67108866	457.21075	713.446875	8770_sirius_9357	9357
-7592	1	1	1	1	0.13686119183872505	-381.5434832377659	0.9999999999999999	81.07010128151214	C28H37NO3	[M + H]+	FBLUWZJAMLYBOQ	InChI=1S/C28H37NO3/c1-28-13-12-23-22-9-6-20(30)16-19(22)17-24(27(23)25(28)10-11-26(28)31)18-4-7-21(8-5-18)32-15-14-29(2)3/h4-9,16,23-27,30-31H,10-15,17H2,1-3H3	estra-1,3,5(10)-triene-3,17-diol, 7-(4-(2-(dimethylamino)ethoxy)phenyl)-,(7|A,17|A)-	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCN(C)C	5.40367699	164104;9954665;42616401;67897748	MeSH:(164104);PubChem:(164104 9954665 42616401 67897748);PubMed	70	436.28543	783.2362499999999	9788_sirius_10478	10478
-7593	1	1	1	1	0.13681831715098175	-328.5177045019757	0.0	78.97748032833326	C15H17NO7	[M + H]+	CMUANLUVCDUDGB	InChI=1S/C15H17NO7/c1-23-12-5-2-9(8-11(12)17)3-6-13(18)16-10(15(21)22)4-7-14(19)20/h2-3,5-6,8,10,17H,4,7H2,1H3,(H,16,18)(H,19,20)(H,21,22)	null	COC1=C(C=C(C=C1)C=CC(=O)NC(CCC(=O)O)C(=O)O)O	0.699999988	101676245;101676246	COCONUT:(CNP0399185);Natural Products:(UNPD50907 UNPD116135);PubChem:(101676245 101676246);SuperNatural:(SN00339252 SN00354261)	3178498	324.10844	384.5993359375	3147_sirius_3239	3239
-7594	1	1	1	1	0.13681187161429698	-47.29443285559697	0.9999999999999999	30.29997983564047	C17H12O6	[M + H]+	QMDVDQRHFDCVKB	InChI=1S/C17H12O6/c1-20-15-5-10-14(6-12(15)18)21-7-11(17(10)19)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3	fujikinetin	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O	2.5999999	9883229	COCONUT:(CNP0320714);KNApSAcK:(9406);Natural Products:(UNPD91031);PubChem:(9883229);SuperNatural:(SN00227975);PubMed	3178578	313.07121	681.992265625	8160_sirius_8684	8684
-7595	1	1	3	3	0.13673587720394698	-53.65443001053981	0.9999999999999999	85.4117939803555	C21H24O6	[M - H4O2 + H]+	BQRGYTVSAXRQKZ	InChI=1S/C21H24O6/c1-23-17-6-4-14(9-19(17)24-2)21-16(10-22)15(11-25-21)7-13-3-5-18-20(8-13)27-12-26-18/h3-6,8-9,15-16,21-22H,7,10-12H2,1-2H3	[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methanol	COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)OC	2.9000001	11337739;44249451;102317094	COCONUT:(CNP0156534);Natural Products:(UNPD175584);PubChem:(11337739 44249451 102317094);SuperNatural:(SN00396488)	3178498	337.14375	712.6926171875	8778_sirius_9365	9365
-7596	1	2	1	2	0.1366698298028158	-275.4409031704424	0.14623115577889448	31.150688717203877	C43H83NO5	[M + H]+	MFPIKADAVWYTIK	InChI=1S/C43H83NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-34-41(47)43(49)44-39(36-45)42(48)40(46)33-29-27-24-25-28-32-38-35-37(38)31-6-4-2/h27,29,37-42,45-48H,3-26,28,30-36H2,1-2H3,(H,44,49)	Gracilamide A	CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CC=CCCCCC1CC1CCCC)O)O)O	15.0	16059816;16091637;21778768	COCONUT:(CNP0280669);KNApSAcK:(41564);Natural Products:(UNPD150818);PubChem:(16059816 16091637 21778768);SuperNatural:(SN00322397);MeSH:(16059816);PubMed	3178582	694.63329	1035.5825878906248	13081_sirius_14117	14117
-7597	1	1	1	1	0.13666885538355583	-1261.9562656002438	0.9999999999999999	74.38852798274756	C39H47N3O6	[M + H]+	AONYYDXLTDHHAH	InChI=1S/C39H47N3O6/c1-8-10-11-16-29-34(46-7)31-28(43)19-23(18-17-22(3)4)33-32(31)30(47-29)21-39(48-33)37(45)41-27(36(44)42-39)20-25-24-14-12-13-15-26(24)40-35(25)38(5,6)9-2/h9,12-15,17,19-20,29-30,34,40,43H,2,8,10-11,16,18,21H2,1,3-7H3,(H,41,45)(H,42,44)	null	CCCCCC1C(C2=C(C=C(C3=C2C(O1)CC4(O3)C(=O)NC(=CC5=C(NC6=CC=CC=C65)C(C)(C)C=C)C(=O)N4)CC=C(C)C)O)OC	7.80000019	71493885;71494042	MeSH:(71493885);PubChem:(71493885 71494042);PubMed	70	654.3548	770.47515625	9612_sirius_10281	10281
-7598	1	1	1	1	0.1366627346010928	-471.3812996168387	0.0	45.488077584522436	C33H48N2O5	[M + Na]+	WPUKZVQLXYWWEI	InChI=1S/C33H48N2O5/c1-6-7-8-9-10-11-12-13-14-15-20-34-28-19-17-25-26(22-29(28)37)27(35-23(2)36)18-16-24-21-30(38-3)32(39-4)33(40-5)31(24)25/h17,19,21-22,27H,6-16,18,20H2,1-5H3,(H,34,37)(H,35,36)	N-[10-(dodecylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide	CCCCCCCCCCCCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C	7.22751045	3748712;16396561	COCONUT:(CNP0365808);PubChem:(3748712 16396561);SuperNatural:(SN00106891);ZINC bio:(ZINC70669950)	3153922	575.34619	912.145	11402_sirius_12222	12222
-7599	1	2	1	8	0.13658640690512905	-208.43574632155065	0.027638190954773868	13.34251924766117	C36H42O10	[M + K]+	AMSVBLSIYZDNCJ	InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(44-20(2)37)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	null	CC(=O)OC1C(C(C2(C(C1(C)C)CC(C3(C2C(CC(C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O	4.69999981	10919284	COCONUT:(CNP0114651);Natural Products:(UNPD35603);PubChem:(10919284);SuperNatural:(SN00282433)	3178498	673.24255	957.596615562439	12162_sirius_13067	13067
-7600	1	1	1	1	0.1365749825969863	-315.9416412850821	0.9999999999999999	40.791759949762955	C17H22N2O5S	[M + H]+	ZIRGEXFYDBRREA	InChI=1S/C17H22N2O5S/c1-19-12(16(20)18-11(17(21)22)7-8-25-4)9-10-13(23-2)5-6-14(24-3)15(10)19/h5-6,9,11H,7-8H2,1-4H3,(H,18,20)(H,21,22)	2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid	CN1C(=CC2=C(C=CC(=C21)OC)OC)C(=O)NC(CCSC)C(=O)O	2.20000005	4839070;7069968;7069969	COCONUT:(CNP0051370 CNP0400160);PubChem:(4839070 7069968 7069969);SuperNatural:(SN00065818);ZINC bio:(ZINC04000276)	3153922	367.13259	312.05332031250003	2242_sirius_2301	2301
-7601	1	1	1	1	0.13653187200870429	-195.74464745271698	0.9999999999999999	133.48620582981317	C13H12N2O3	[M + H]+	DUIFVCFSAWHIOD	InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)	Indoleacrylic glycine	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)NCC(=O)O	1.29999995	188972;5370648;124519208	COCONUT:(CNP0311461);HMDB:(6005);Natural Products:(UNPD4721);PubChem:(188972 5370648 124519208);ZINC bio:(ZINC06117641);PubChem class - bio and metabolites;MeSH:(5370648);PubMed	18915406	245.09244	533.52	5145_sirius_5369	5369
-7602	1	1	1	1	0.1364751017077184	-477.01533633713956	0.9999999999999999	47.757890505873405	C29H32N2O8	[M + H]+	LFSQGYZPSIZNPD	InChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NCCC2=CNC3=C2C=C(C=C3)OC)C4=C(C(=C(C=C4)OC)OC)OC)O	3.5	121541341;125122527;125122528	PubChem:(121541341 125122527 125122528);COCONUT:(CNP0122406)	2097154	537.22375	493.91130859375005	4466_sirius_4635	4635
-7603	1	1	1	1	0.13642855114562213	-524.6697943156476	0.9999999999999999	38.58052919665879	C33H48N2O5	[M + H]+	GVABBETUXHPLBB	InChI=1S/C33H48N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34-38H,3-10,12,14-15,19,21-22H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(CNCC(C)O)C4CCCC4)CO	7.30186796	""	COCONUT:(CNP0093319)	2097152	553.36464	837.455625	10396_sirius_11138	11138
-7604	1	1	3	3	0.13640129382840163	-130.93280429015002	0.9999999999999999	108.1260176798839	C14H18O4	[M - H2O + H]+	SOECUQMRSRVZQQ	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	Coenzym Q	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	2.44950604	4462;124202951	HMDB:(2012);SuperNatural:(SN00216107);additional;MeSH:(4462);Plantcyc:(CPD0-1118);PubMed;NORMAN:(NS00014813);COCONUT:(CNP0339096);PubChem:(4462 124202951);CHEBI:(16389 46234);PubChem class - bio and metabolites;YMDB:(88);Training Set;Biocyc:(CPD0-1118)	20924526	233.11751	558.44	5611_sirius_5885	5885
-7605	1	1	1	1	0.13638595443962875	-311.8985444642297	0.9999999999999999	88.43023581590616	C20H25NO10	[M + H]+	OTGMFSSRZWAHBG	InChI=1S/C20H25NO10/c1-11(22)26-9-15-16(27-12(2)23)17(28-13(3)24)18(29-14(4)25)19(30-15)31-20(10-21)7-5-6-8-20/h5,7,15-19H,6,8-9H2,1-4H3	null	CC(=O)OCC1C(C(C(C(O1)OC2(CCC=C2)C#N)OC(=O)C)OC(=O)C)OC(=O)C	0.600000024	101975467	COCONUT:(CNP0276134);Natural Products:(UNPD147238);PubChem:(101975467)	2129922	440.15584	310.84625	2220_sirius_2278	2278
-7606	1	1	1	1	0.13632781189326112	-379.54307704495704	0.9999999999999999	86.35993429339125	C39H46N2O6	[M + H]+	KSGGQJQFYBWKMO	InChI=1S/C39H46N2O6/c1-40-17-15-28-21-36(42-3)38(44-5)23-32(28)34(40)19-26-7-11-30(12-8-26)46-25-47-31-13-9-27(10-14-31)20-35-33-24-39(45-6)37(43-4)22-29(33)16-18-41(35)2/h7-14,21-24,34-35H,15-20,25H2,1-6H3	1-[[4-[[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]methoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OCOC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC	7.30000019	4517929;3826174;95369502;95369503;98754147	COCONUT:(CNP0070738 CNP0361483);PubChem:(4517929 3826174 95369502 95369503 98754147);SuperNatural:(SN00105574 SN00105575);ZINC bio:(ZINC70664881 ZINC70664884)	3153922	639.34336	673.6828925704956	7993_sirius_8497	8497
-7607	1	1	1	1	0.1362465825200955	-338.6608867912418	0.9999999999999999	41.095802062222255	C20H25NO7	[M + H]+	BIRIKJCIZIGMEK	InChI=1S/C20H25NO7/c1-24-9-8-21-11-14(19(22)27-4)18(15(12-21)20(23)28-5)13-6-7-16(25-2)17(10-13)26-3/h6-7,10-12,18H,8-9H2,1-5H3	dimethyl 4-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylate	COCCN1C=C(C(C(=C1)C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC	1.70000005	2055736	PubChem:(2055736);PubMed;CHEBI:(107944)	98	392.17113	609.981640625	6622_sirius_6990	6990
-7608	1	1	1	1	0.1362271455110447	-151.01118360135663	0.9999999999999999	92.11589348104283	C23H39NO2	[M + H]+	HTNMZCWZEMNFCR	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22(2)25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)	R-2 Methanandamide	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(C)O	5.80000019	5283424;10361237;44299291;49824026;101665771;101665772	COCONUT:(CNP0144638);Training Set;PubChem:(5283424 10361237 44299291 49824026 101665771 101665772);PubMed;additional	2637890	362.30592	919.66875	11518_sirius_12353	12353
-7609	1	2	1	1	0.1362253022362788	-278.41703614689226	0.9613065326633167	36.95305966555214	C36H42O10	[M + H]+	AMSVBLSIYZDNCJ	InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(44-20(2)37)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	null	CC(=O)OC1C(C(C2(C(C1(C)C)CC(C3(C2C(CC(C3=O)(C)C=C)OC(=O)C4=CC=CC=C4)O)O)C)OC(=O)C5=CC=CC=C5)O	4.69999981	10919284	COCONUT:(CNP0114651);Natural Products:(UNPD35603);PubChem:(10919284);SuperNatural:(SN00282433)	3178498	635.28705	1024.4222265625	12983_sirius_14004	14004
-7610	1	1	1	1	0.1362180329750305	-401.03047687924965	0.9999999999999999	52.036985245003166	C32H57NO3	[M + H]+	CKAJARLBNZXXTG	InChI=1S/C32H57NO3/c1-20(2)8-7-9-22(4)33-29(36)13-10-21(3)25-11-12-26-30-27(15-17-32(25,26)6)31(5)16-14-24(34)18-23(31)19-28(30)35/h20-28,30,34-35H,7-19H2,1-6H3,(H,33,36)	null	CC(C)CCCC(C)NC(=O)CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	7.69999981	49652533;75269541;95369704;95369705	COCONUT:(CNP0135087);PubChem:(49652533 75269541 95369704 95369705);SuperNatural:(SN00106095 SN00106096);ZINC bio:(ZINC70666023 ZINC70666024)	3153922	504.44152	995.01748046875	12681_sirius_13676	13676
-7611	1	1	2	2	0.13619029682135497	-83.22323560151598	0.9999999999999999	88.04363847055735	C22H38O12	[M - H2O + H]+	LTZJUQWTMQRZCQ	InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O	-1.5	21630837	COCONUT:(CNP0183060);Natural Products:(UNPD336);PubChem:(21630837);SuperNatural:(SN00244579)	3178498	477.23373	304.21	2134_sirius_2191	2191
-7612	1	1	1	1	0.1361884204660787	-467.02786035981876	0.003517587939698493	34.51622325847505	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41149	937.605	11829_sirius_12698	12698
-7613	1	2	1	3	0.13612023508694476	-256.5232015258568	0.2743718592964824	5.195395409819053	C10H14N6O5	[M + H]+	FNXPTCITVCRFRK	InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)	8-Aminoguanosine	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O	-2.54664516	135518164;136104503;135915889;135915890;136663957;135941134;136235778;135984420;136257794;136259538;136315805;136824017;136824018;135454023;139025201;139302518	MeSH:(135454023 135518164 136315805);PubChem:(135518164 136104503 135915889 135915890 136663957 135941134 136235778 135984420 136257794 136259538 136315805 136824017 136824018 135454023 139025201 139302518);PubMed;ZINC bio:(ZINC13440025)	8262	299.10909	507.4	4624_sirius_4811	4811
-7614	1	1	2	3	0.13610067860100375	-231.36346350612627	0.9999999999999999	185.96610243777712	C10H12N2O8	[M + H]+	FKCRAVPPBFWEJD	InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)	Orotidine	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)C(=O)O	-2.5999999	92751;12313774;21116851;92132140	HMDB:(788);SuperNatural:(SN00314894);ZINC bio:(ZINC06090924 ZINC14618594 ZINC14618596);additional;MeSH:(92751);PubMed;NORMAN:(NS00015155);COCONUT:(CNP0391630);Natural Products:(UNPD144027 UNPD1936);PubChem:(92751 12313774 21116851 92132140);YMDB Mine;CHEBI:(25722);PubChem class - bio and metabolites;EcoCyc Mine;KEGG Mine	60150292590	289.06721	71.19	374_sirius_382	382
-7615	1	2	1	3	0.13608559223976566	-340.2815557494222	0.7442211055276382	47.143316148241794	C29H37N5O5	[M + Na]+	JAKBYSTWCHUQOK	InChI=1S/C29H37N5O5/c1-32(25(18-19-7-3-2-4-8-19)29(39)33-15-5-9-23(33)26(31)36)28(38)24-10-6-16-34(24)27(37)22(30)17-20-11-13-21(35)14-12-20/h2-4,7-8,11-14,22-25,35H,5-6,9-10,15-18,30H2,1H3,(H2,31,36)	3-N-Me-Phe-morphiceptin	CN(C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)C(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N	1.5	115335;10075831;14189345;10437173;10437174;44375783;44375819;44376060;129361412;129366198;129372063;129372064	MeSH:(115335);PubChem:(115335 10075831 14189345 10437173 10437174 44375783 44375819 44376060 129361412 129366198 129372063 129372064);PubMed;PubChem class - bio and metabolites	16777286	558.2688	686.1725	8211_sirius_8746	8746
-7616	1	1	1	1	0.1360849925500983	-259.97393824432277	0.9999999999999999	146.769814044095	C22H25NO5	[M + H]+	OAFZOXDJBZOBRF	InChI=1S/C22H25NO5/c1-15(24)23-11-10-17-13-21(27-3)22(28-4)14-19(17)20(25)9-8-16-6-5-7-18(12-16)26-2/h5-9,12-14H,10-11H2,1-4H3,(H,23,24)	N-(2-{4,5-dimethoxy-2-[3-(3-methoxyphenyl)acryloyl]phenyl}ethyl)acetamide	CC(=O)NCCC1=CC(=C(C=C1C(=O)C=CC2=CC(=CC=C2)OC)OC)OC	3.20000005	3707656;5900459	COCONUT:(CNP0372199);PubChem:(3707656 5900459);SuperNatural:(SN00069827);ZINC bio:(ZINC04041053)	3153922	384.18118	641.4649999999999	7306_sirius_7748	7748
-7617	1	2	1	3	0.13602813417193096	-815.0042566819495	0.7648241206030151	160.54521971760653	C35H56N2O4	[M + H]+	GGGAHKXYHKWLFY	InChI=1S/C35H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35(38)41-34(28-39-32-22-18-30(26-36)19-23-32)29-40-33-24-20-31(27-37)21-25-33/h18-25,34H,2-17,26-29,36-37H2,1H3	null	CCCCCCCCCCCCCCCCCC(=O)OC(COC1=CC=C(C=C1)CN)COC2=CC=C(C=C2)CN	8.46446896	""	COCONUT:(CNP0321996);Natural Products:(UNPD83532);SuperNatural:(SN00372275)	3178496	569.43035	995.7015722656249	12702_sirius_13698	13698
-7618	1	1	1	1	0.13597349221297975	-778.0301247010075	0.9999999999999999	186.7843663549894	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41755	893.8998437500001	11148_sirius_11938	11938
-7619	1	1	1	1	0.13597089695975062	-134.58205753910926	0.9999999999999999	16.15761114117013	C21H24O6	[M + Na]+	LBTVHXHERHESKG	InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3	Sabiwhite	COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O	2.79999995	124072;71752447;130404459	HMDB:(5789);SuperNatural:(SN00155484);ZINC bio:(ZINC04649679);additional;MeSH:(124072);PubMed;NORMAN:(NS00003846);COCONUT:(CNP0288229);Natural Products:(UNPD142518);PubChem:(124072 71752447 130404459);CHEBI:(67263);PubChem class - bio and metabolites;EcoCyc Mine;Training Set;KEGG Mine	25790570606	395.14742	587.4549999999999	6163_sirius_6497	6497
-7620	1	1	3	3	0.13595883224885766	-16.182904479655527	0.9999999999999999	86.2528876299219	C12H22O11	[M - H4O2 + H]+	YGEHCIVVZVBCLE	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2	Solabiose	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	-5.0	122350;123781;193707;194642;4186181;5460443;22887127;51064147;53477867;71771810;88100334;88101260;86740930;88372707;92024242;102041186;101762857;117846734;121434280;129850966	COCONUT:(CNP0178429);HMDB:(6603);Natural Products:(UNPD48456 UNPD28363);PubChem:(122350 123781 193707 194642 4186181 5460443 22887127 51064147 53477867 71771810 88100334 88101260 86740930 88372707 92024242 102041186 101762857 117846734 121434280 129850966);SuperNatural:(SN00286219);EcoCyc Mine;MeSH:(122350 123781 193707 194642);PubMed;KEGG Mine	25772982350	307.10317	358.5416088867188	2857_sirius_2941	2941
-7621	1	1	1	1	0.1358952784159031	-257.71280889920683	0.9999999999999999	65.94377092114914	C32H36N2O6	[M + H]+	LOCTZZBVHGYIPM	InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)24-10-9-23(21-7-11-25-27(17-21)39-19-37-25)29(22-8-12-26-28(18-22)40-20-38-26)30(24)32(36)34-15-5-2-6-16-34/h7-12,17-18,23-24,29-30H,1-6,13-16,19-20H2	[(1S,4R,5R,6S)-4,5-bis(1,3-benzodioxol-5-yl)-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone	C1CCN(CC1)C(=O)C2C=CC(C(C2C(=O)N3CCCCC3)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	4.5	11376207	COCONUT:(CNP0244798);Natural Products:(UNPD45626);PubChem:(11376207)	2129922	545.2655	702.5242306518555	8497_sirius_9058	9058
-7622	1	1	1	1	0.135875586022146	-161.29609852992934	0.9999999999999999	85.6602776912867	C19H30O11	[M + H3N + H]+	HUVIXLWRQSMCLN	InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3	Secologanin dimethyl acetal	COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC	-0.800000012	157140;14192587	COCONUT:(CNP0135753);KNApSAcK:(31339);Natural Products:(UNPD196719 UNPD228128);PubChem:(157140 14192587);SuperNatural:(SN00159908);PubMed	3178578	452.21325	288.775	1868_sirius_1917	1917
-7623	1	2	1	2	0.13581080404985726	-250.95930768903372	0.042713567839195984	32.34900401380192	C28H41N3O3	[M + H]+	FTLDJPRFCGDUFH	InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3	Betalgil	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	3.79999995	4621;71751357;134973977	SuperNatural:(SN00005940);ZINC bio:(ZINC03874585);additional;MeSH:(4621);PubMed;NORMAN:(NS00010381);COCONUT:(CNP0062331 CNP0335484);PubChem:(4621 71751357 134973977);CHEBI:(31947);PubChem class - bio and metabolites;KEGG:(C12552);PubChem class - safety and toxic;Training Set;PubChem class - drug	121397606	468.32252	893.1600000000001	11138_sirius_11926	11926
-7624	1	1	1	1	0.1358037108554924	-278.78759791484555	0.9999999999999999	64.24230210053055	C15H19NO2	[M + H]+	ACGWJTQJPVCLTG	InChI=1S/C15H19NO2/c1-5-10-16-15(17)12(3)11(2)13-6-8-14(18-4)9-7-13/h5-9H,1,10H2,2-4H3,(H,16,17)	cis-N-Allyl-alpha,beta-dimethyl-4-methoxycinnamamide	CC(=C(C)C(=O)NCC=C)C1=CC=C(C=C1)OC	3.20000005	43311;3033192;90678960	PubChem class - safety and toxic;PubChem:(43311 3033192 90678960);PubMed	67108930	246.14927	571.8025	5836_sirius_6130	6130
-7625	1	1	1	1	0.13571014167411857	-403.307697233356	0.9999999999999999	70.19262688998566	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32263	745.89396484375	9288_sirius_9927	9927
-7626	1	1	1	1	0.13567892479164867	-497.13936700790873	0.9999999999999999	32.917725513146216	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32498	973.9825	12393_sirius_13323	13323
-7627	1	1	1	1	0.13563342361480768	-469.0539078235069	0.9999999999999999	76.19757588516883	C34H43N3O6	[M + H]+	FOADMCJCIRJHTO	InChI=1S/C34H43N3O6/c1-17-9-8-11-24-31(41)20(4)19(3)29-26(14-22-16-35-25-12-7-6-10-23(22)25)37-33(43)34(24,29)28(39)15-27(36-21(5)38)32(42)30(40)18(2)13-17/h6-8,10-13,16-17,24,26-27,29-32,35,40-42H,9,14-15H2,1-5H3,(H,36,38)(H,37,43)	null	CC1CC=CC2C(C(=C(C3C2(C(=O)CC(C(C(C(=C1)C)O)O)NC(=O)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C)O	1.10000002	102571679;124857601;124857602;124857603;124857604;134730224	COCONUT:(CNP0348536);Training Set;PubChem:(102571679 124857601 124857602 124857603 124857604 134730224);additional	2637826	590.32346	665.91625	7721_sirius_8189	8189
-7628	1	1	1	1	0.13561314969358665	-423.77727286840764	0.9999999999999999	33.37887849071449	C24H35NO4	[M + H]+	YPTTWCHQIBJKEY	InChI=1S/C24H35NO4/c1-15-17-5-9-23(20(15)27)10-6-18-22(3)7-4-8-24(18,19(23)13-17)14-25(21(22)28)11-12-29-16(2)26/h17-20,27H,1,4-14H2,2-3H3	null	CC(=O)OCCN1CC23CCCC(C2CCC45C3CC(CC4)C(=C)C5O)(C1=O)C	2.79999995	10834913	COCONUT:(CNP0161800);Natural Products:(UNPD170835);PubChem:(10834913);SuperNatural:(SN00331461)	3178498	402.2643	612.7175	6671_sirius_7043	7043
-7629	1	1	1	1	0.13554581682825426	-609.0756944139663	0.9999999999999999	56.32239200739109	C35H45N3O7	[M + H]+	JZKIDLNRYBZYCZ	InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38)	null	CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O	5.56502533	""	COCONUT:(CNP0057566 CNP0139500)	2097152	620.33392	735.89375	9159_sirius_9786	9786
-7630	1	1	1	1	0.13550585302928728	-511.92301892091643	0.9999999999999999	22.666641794040412	C36H42N2O6	[M + Na]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	621.29376	730.4446875	9090_sirius_9710	9710
-7631	1	1	1	1	0.13547127783420015	-429.31069964664016	0.9999999999999999	89.78855350945418	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32269	871.13677734375	10844_sirius_11615	11615
-7632	1	1	1	1	0.13541374758986538	-394.2585980810148	0.9999999999999999	59.4505386635406	C31H36N2O11	[M + H]+	AKKXFTZDFHPWAO	InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-25(43-30(32)39)23(36)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)	null	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)O)OC(=O)N	3.29999995	54710681;76181214;100969232	COCONUT:(CNP0272089);Natural Products:(UNPD144366);PubChem:(54710681 76181214 100969232);SuperNatural:(SN00345830);PubMed	3178562	613.24025	529.5115625000001	5037_sirius_5251	5251
-7633	1	1	1	1	0.13536825607157524	-380.89176337403296	0.9999999999999999	93.7551759206383	C35H52N2O2	[M + H]+	VVSCHJDIBAYZBS	InChI=1S/C35H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-30(2)28-29-33-34(38)36(31-24-19-16-20-25-31)37(35(33)39)32-26-21-17-22-27-32/h16-17,19-22,24-27,30,33H,3-15,18,23,28-29H2,1-2H3	Cetylphenylbutazone	CCCCCCCCCCCCCCCCC(C)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	11.5114098	191425	PubChem:(191425);MeSH:(191425)	6	533.41093	980.24875	12473_sirius_13420	13420
-7634	1	1	3	3	0.1352718655236532	-110.62963021658011	0.9999999999999999	30.08990509500456	C20H23NO4	[M - H2O + H]+	KJAVJETZYFENNG	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)O)OC)OC)OC	3.41395164	12314672;26212851;133556361	COCONUT:(CNP0246508);Natural Products:(UNPD68044);PubChem:(12314672 26212851 133556361);SuperNatural:(SN00384472);additional	3702786	324.16011	385.46569091796874	3162_sirius_3254	3254
-7635	1	1	1	1	0.13525973156352777	-244.94923922905144	0.9954773869346732	50.0652045853336	C17H15NO7	[M + H]+	CPZAYBBKCUHCEH	InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)	Oprea1_488532	CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)C(=O)O)OC	2.20000005	666497;54706642	PubChem:(666497 54706642);PubMed;CHEBI:(112212)	98	346.09369	575.375	5922_sirius_6226	6226
-7636	1	1	2	2	0.13521313243928723	-61.00431275049522	0.9999999999999999	117.96102534953835	C11H14O4	[M + H]+	PDTCYIZPTRRYOT	InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3	Methyl Hydroferulate	COC1=C(C=CC(=C1)CCC(=O)OC)O	1.90508044	523498	COCONUT:(CNP0315418);Natural Products:(UNPD74621);PubChem:(523498);SuperNatural:(SN00021168);ZINC bio:(ZINC15113184);PubMed	3186754	211.0969	699.14	8433_sirius_8991	8991
-7637	1	1	1	1	0.13519618139283787	-58.03667806307571	0.9999999999999999	153.15507506984684	C11H12O4	[M + H]+	VLSRUFWCGBMYDJ	InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)	3,5-Dimethoxycinnamic acid	COC1=CC(=CC(=C1)C=CC(=O)O)OC	1.79999995	86092;5324677;10512540;6992723;51414031	HMDB:(127491);SuperNatural:(SN00370754);ZINC bio:(ZINC01584583 ZINC05519388);additional;MeSH:(5324677);PubMed;NORMAN:(NS00051529);COCONUT:(CNP0115509);Natural Products:(UNPD24118);PubChem:(86092 5324677 10512540 6992723 51414031);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	87875662	209.08114	346.70643379211424	2684_sirius_2763	2763
-7638	1	1	3	3	0.1351501301351773	-126.45928186837328	0.9999999999999999	196.00957560913392	C14H16O4	[M + H]+	QPLOCASDJXLMMD	InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3	null	CC=CC=CC(=O)C1=C(C=C(C(=C1)CO)OC)O	2.4000001	139585248	PubChem:(139585248);COCONUT:(CNP0364122)	2097154	249.11257	310.89750000000004	2223_sirius_2281	2281
-7639	1	1	1	1	0.13511623592498734	-89.36091894505323	0.9999999999999999	57.943084979921046	C13H24O9	[M + H3N + H]+	VYMPNVIBXBAUDP	InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3	methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate	CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O	-2.0999999	5319679;14774600;90825502	COCONUT:(CNP0208497);Natural Products:(UNPD88825 UNPD61083);PubChem:(5319679 14774600 90825502);SuperNatural:(SN00243179 SN00160467 SN00344635);PubMed	3178562	342.17627	199.04484374999998	854_sirius_879	879
-7640	1	1	1	1	0.13504073953532383	-352.07037456992646	0.6030150753768846	55.02270277806095	C24H33NO7	[M + H]+	DPOMXCLYYYPVPV	InChI=1S/C24H33NO7/c1-13(2)11-18(23(28)31-6)25-19(26)10-8-14(3)7-9-16-21(27)20-17(12-32-24(20)29)15(4)22(16)30-5/h7,13,18,27H,8-12H2,1-6H3,(H,25,26)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC(CC(C)C)C(=O)OC)O	4.5999999	73346516;73351105	COCONUT:(CNP0405804);PubChem:(73346516 73351105);PubMed	2097218	448.23342	685.99	8213_sirius_8748	8748
-7641	1	1	1	2	0.135027270615338	-488.787254709652	0.9628140703517588	14.689287646220897	C28H45N3O3	[M + H]+	WQXZYDOAQZNPFM	InChI=1S/C28H45N3O3/c1-26(2)19-24(29-20-21-6-8-22(9-7-21)30(4)5)28(13-12-27(3,33)18-23(26)28)11-10-25(32)31-14-16-34-17-15-31/h6-9,23-24,29,33H,10-20H2,1-5H3	null	CC1(CC(C2(C1CC(CC2)(C)O)CCC(=O)N3CCOCC3)NCC4=CC=C(C=C4)N(C)C)C	3.0	25317938	COCONUT:(CNP0049398 CNP0056070);PubChem:(25317938);SuperNatural:(SN00018413);ZINC bio:(ZINC12490863)	3153922	472.354	953.1500000000001	12081_sirius_12977	12977
-7642	1	1	1	1	0.13501341239285877	-937.7978323791833	0.9999999999999999	59.240382080304215	C43H54N2O6	[M + H]+	NVIVSQHDBILULL	InChI=1S/C43H53N2O6/c1-50-43-36(18-25-16-17-44-24-25)35(22-39(48)42(43)49)41-23-38(47)33-13-10-27(21-40(33)51-41)26-11-15-37(46)34(20-26)32-9-5-6-28-19-30(12-14-31(28)32)45-29-7-3-2-4-8-29/h5,9,11-12,14-17,20,22,24,27-33,38,40-41,45-49H,2-4,6-8,10,13,18-19,21,23H2,1H3/q-1	null	COC1=C(C(=CC(=C1O)O)C2CC(C3CCC(CC3O2)C4=CC(=C(C=C4)O)C5C=CCC6C5C=CC(C6)NC7CCCCC7)O)CC8=C[N-]C=C8	0.0	""	COCONUT:(CNP0012788)	2097152	695.4058	756.3246484375	9453_sirius_10110	10110
-7643	1	1	1	1	0.1349702871294327	-126.79011166979136	0.9999999999999999	49.01610189699498	C22H28O7	[M + Na]+	YCCPYTPBHUIHGW	InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3	(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)oxolane	COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC	3.5	115216;6917920;10408929;23256655;44299770	MeSH:(115216 10408929);PubChem:(115216 6917920 10408929 23256655 44299770);PubMed	70	427.17367	617.2842578125	6752_sirius_7135	7135
-7644	1	1	1	1	0.13496022270124475	-687.5920807851636	0.9999999999999999	42.42562191104534	C34H45NO3	[M + H]+	PIGOZIWDRXVYIB	InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3	5,6-Bis(hexyloxy)-2,3-dihydro-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)-1H-inden-1-one	CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC	9.30000019	44147320;57353671	PubChem:(44147320 57353671);NORMAN:(NS00061334)	262146	516.34782	993.3037306213379	12664_sirius_13656	13656
-7645	1	1	1	1	0.13492320727701707	-162.61783968746164	0.9999999999999999	71.0778376688155	C18H17NO4	[M + H3N + H]+	RGKXIMNWLXONBW	InChI=1S/C18H17NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-6,8-10,20-21H,7H2,1-2H3	1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxyisoquinolin-7-ol	COC1=C(C=CC(=C1)CC2=NC=CC3=CC(=C(C=C32)O)OC)O	3.29999995	2747743	COCONUT:(CNP0352869);Natural Products:(UNPD65616);PubChem:(2747743);SuperNatural:(SN00122021);ZINC bio:(ZINC03843070)	3186690	329.15014	303.5854125976563	2116_sirius_2173	2173
-7646	1	1	1	1	0.1349187319458289	-349.94741753995714	0.9999999999999999	38.23436612024781	C29H46N2O3	[M + H]+	QULPOTRKWNACMV	InChI=1S/C29H46N2O3/c1-23(2)10-8-11-24(3)12-9-13-25(4)14-15-30-16-18-31(19-17-30)22-26-20-27(32-5)29(34-7)28(21-26)33-6/h10,12,14,20-21H,8-9,11,13,15-19,22H2,1-7H3	4-Farnesyl-1-(3,4,5-trimethoxybenzyl)piperazine	CC(=CCCC(=CCCC(=CCN1CCN(CC1)CC2=CC(=C(C(=C2)OC)OC)OC)C)C)C	6.69999981	6446879	PubChem:(6446879);PubChem class - safety and toxic	67108866	471.35838	898.63625	11199_sirius_11992	11992
-7647	1	1	1	1	0.134879105540452	-351.782200307266	0.9999999999999999	82.67873329717739	C24H29NO6	[M + H]+	LBGNLEWEKFROPE	InChI=1S/C24H29NO6/c1-26-20-10-15(11-21(27-2)23(20)28-3)22-16-12-18-19(31-9-8-30-18)13-17(16)24(14-25-22)4-6-29-7-5-24/h10-13,22,25H,4-9,14H2,1-3H3	6-(3,4,5-trimethoxyphenyl)spiro[3,6,7,8-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-9,4''-oxane]	COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3C5(CCOCC5)CN2)OCCO4	2.79999995	1778706;1778707;1778709;1778710;3789988	COCONUT:(CNP0066354 CNP0363494);PubChem:(1778706 1778707 1778709 1778710 3789988);SuperNatural:(SN00059125 SN00059126);ZINC bio:(ZINC02123995 ZINC02123997)	3153922	428.20723	603.3325	6453_sirius_6807	6807
-7648	1	1	2	2	0.13486761070624884	-49.126090429693086	0.9999999999999999	152.71188025126858	C40H56O4	[M - H2O + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	583.41543	928.026004242965	11698_sirius_12551	12551
-7649	1	1	1	1	0.13486030347550942	-320.19760312551404	0.9999999999999999	30.611470765464148	C32H36N2O6	[M + Na]+	QLRPWAUDTVALBC	InChI=1S/C32H36N2O6/c1-5-33(6-2)16-17-34-29(23-12-15-26(35)27(19-23)39-4)28(31(37)32(34)38)30(36)25-14-13-24(18-21(25)3)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35-36H,5-6,16-17,20H2,1-4H3	1-(2-diethylaminoethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)O)OC	5.19999981	3437614;3952536;5826039;5967963;98321531;98321533;97956707;97956708	PubChem:(3437614 3952536 5826039 5967963 98321531 98321533 97956707 97956708);PubChem class - safety and toxic	67108866	567.24759	673.1893749999999	7945_sirius_8445	8445
-7650	1	1	1	1	0.13477692192619686	-276.4321993423197	0.9959798994974873	45.214239070518914	C30H28N4O4	[M + H]+	MJFWPATYBFMQGV	InChI=1S/C30H28N4O4/c1-35-16-11-12-17-19(13-16)32-28-20-8-6-9-21(34(20)15-24(38-4)25(17)28)29-30-26(23(37-3)14-31-29)18-7-5-10-22(36-2)27(18)33-30/h5,7,10-15,21H,6,8-9H2,1-4H3,(H,31,33)/p+1	null	COC1=CC2=C(C=C1)C3=C(N2)C4=[N+](C=C3OC)C(CCC4)C5=NC=C(C6=C5NC7=C6C=CC=C7OC)OC	5.4459877	""	Natural Products:(UNPD34324)	32768	509.21881	444.73927734375	3841_sirius_3966	3966
-7651	1	1	1	1	0.13476950355061112	-296.59779064244333	0.9999999999999999	33.244719547782765	C29H30N2O5	[M + H]+	IKIMFFXSZLJZRG	InChI=1S/C29H30N2O5/c1-33-25-15-20-12-13-30-24(22(20)17-27(25)35-3)14-21-16-26(34-2)28(36-4)18-23(21)31-29(32)11-10-19-8-6-5-7-9-19/h5-9,12-13,15-18H,10-11,14H2,1-4H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-3-phenylpropanamide	COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)CCC4=CC=CC=C4)OC)OC)OC	5.0	1750975	COCONUT:(CNP0152400);PubChem:(1750975);SuperNatural:(SN00053103);ZINC bio:(ZINC02094241)	3153922	487.22335	647.9495312500001	7441_sirius_7890	7890
-7652	1	2	1	2	0.13476039556052596	-383.54630231034565	0.019597989949748745	49.60594073938706	C26H29N5O3	[M + H]+	WKAZHEXNDLMQIM	InChI=1S/C26H29N5O3/c1-18-10-11-23-22(12-18)29-24-17-34-16-21(31(23)24)15-30(13-19-6-4-8-25(27-19)32-2)14-20-7-5-9-26(28-20)33-3/h4-12,21H,13-17H2,1-3H3	null	CC1=CC2=C(C=C1)N3C(COCC3=N2)CN(CC4=NC(=CC=C4)OC)CC5=NC(=CC=C5)OC	2.79999995	75410817	PubChem:(75410817);COCONUT:(CNP0211208)	2097154	460.23342	211.97750000000002	939_sirius_965	965
-7653	1	1	2	2	0.13475497494440056	-222.6229705740346	0.9999999999999999	83.29283391975895	C20H25NO5	[M + H]+	KDIKNBJFJOYFNY	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)	Oprea1_835651	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC(=C(C=C2)OC)OC)OC	3.0	67318	NORMAN:(NS00024514);COCONUT:(CNP0297547);Natural Products:(UNPD53232);PubChem:(67318);SuperNatural:(SN00001698);ZINC bio:(ZINC00638975);additional;Training Set;PubMed	3989570	360.18091	480.235	4260_sirius_4415	4415
-7654	1	1	1	1	0.13474201662899493	-357.47919686178307	0.9999999999999999	54.586262033214204	C26H37NO4	[M + H]+	IGJZWRNLGLPQPE	InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine	CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.5	3147831;7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766	COCONUT:(CNP0063205 CNP0186264);PubChem:(3147831 7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766);SuperNatural:(SN00068319 SN00068317 SN00068316 SN00068318);ZINC bio:(ZINC04027902 ZINC04027903 ZINC04027904 ZINC04027905)	3153922	428.28023	817.2462499999999	10149_sirius_10872	10872
-7655	1	1	2	3	0.13471788294921835	-79.26101389391923	0.9999999999999999	71.70215658739546	C20H36O18	[M - H4O2 + H]+	QEZRFXUHVYVTBG	InChI=1S/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2	Epitope ID:140090	C(C1C(C(C(C(O1)OC2C(C(C(OC2C(CO)O)O)O)OC3C(C(C(C(O3)C(CO)O)O)O)O)O)O)O)O	-7.5999999	45480578	PubChem:(45480578);PubMed;CHEBI:(59493)	98	529.17704	69.24703124999999	345_sirius_353	353
-7656	1	1	1	1	0.1346850011521665	-481.32274734298085	0.9999999999999999	111.0136166005049	C27H37NO3	[M + H]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	424.28483	938.3615326308267	11860_sirius_12733	12733
-7657	1	2	1	2	0.13462837560390545	-95.82435847530012	0.03869346733668342	27.820066090931924	C15H28O10	[M + Na]+	AXXBLYJFVYELTA	InChI=1S/C15H28O10/c1-7(2)3-22-13-11(19)10(18)9(17)8(25-13)4-23-14-12(20)15(21,5-16)6-24-14/h7-14,16-21H,3-6H2,1-2H3	null	CC(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-2.5	101109242	COCONUT:(CNP0390003);Natural Products:(UNPD14833);PubChem:(101109242);SuperNatural:(SN00310199)	3178498	391.15819	207.510068359375	921_sirius_947	947
-7658	1	1	1	1	0.13461669020916867	-606.7615191300844	0.9999999999999999	12.834066902163435	C40H74N2O2	[M + H]+	RHTUFTVIAUFAFS	InChI=1S/C40H74N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3	2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl (Z)-octadec-9-enoate	CCCCCCCCC=CCCCCCCCC1=NCCN1CCOC(=O)CCCCCCCC=CCCCCCCCC	14.3000002	3019087;6432938;92036333;99119881	NORMAN:(NS00059394);PubChem class - safety and toxic;PubChem:(3019087 6432938 92036333 99119881)	67371010	615.58249	983.8	12532_sirius_13497	13497
-7659	1	1	1	1	0.13460029808499158	-294.2988512433356	0.9999999999999999	72.5463590426263	C24H44N2O	[M + H]+	FLAMWHBGWKTYPW	InChI=1S/C24H44N2O/c1-15(26(5)6)17-9-10-18-16-7-8-20-22(27)21(25-4)12-14-24(20,3)19(16)11-13-23(17,18)2/h15-22,25,27H,7-14H2,1-6H3	17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC)C)C)N(C)C	5.0	5320368	COCONUT:(CNP0053203 CNP0202949);Natural Products:(UNPD127321 UNPD80283);PubChem:(5320368);SuperNatural:(SN00162584 SN00284958 SN00303634)	3178498	377.35319	967.0628125	12297_sirius_13215	13215
-7660	1	1	2	2	0.13454666554878844	-165.13429585000023	0.9999999999999999	55.35063424959677	C14H19NO3	[M - H2O + H]+	UASYVGIIXUPYNP	InChI=1S/C14H19NO3/c1-10(2)3-8-14(18)15-9-13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3,(H,15,18)	null	CC(C)CCC(=O)NCC(=O)C1=CC=C(C=C1)O	2.20000005	53360343	COCONUT:(CNP0163309);PubChem:(53360343);CHEBI:(69739);additional;Training Set;PubMed	2637922	232.1336	609.231591796875	6597_sirius_6965	6965
-7661	1	1	1	1	0.13453814512583046	-178.1156722987697	0.9999999999999999	41.32863929841401	C13H15NO5	[M + H]+	PTSRBZOZSRJCKX	InChI=1S/C13H15NO5/c15-11(8-9-4-2-1-3-5-9)14-10(13(18)19)6-7-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)	N-(Phenylacetyl)glutamic acid	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)O)C(=O)O	0.600000024	561868;11579826;19350015;73903962;134067925	COCONUT:(CNP0084102);HMDB:(59772);PubChem:(561868 11579826 19350015 73903962 134067925);CHEBI:(89860);PubMed;KEGG Mine	8592031850	266.10275	250.79125	1330_sirius_1364	1364
-7662	1	1	1	1	0.13450476787385143	-485.8880219254847	0.9994974874371858	42.51450767575262	C31H36N2O8	[M + H]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	565.25514	617.5816796875	6767_sirius_7153	7153
-7663	1	1	1	1	0.13449242839308106	-158.1704490291837	0.9999999999999999	56.44060086048141	C12H17NO2	[M + Na]+	KJAORRLXEXMTSY	InChI=1S/C12H17NO2/c1-13(2)8-9-15-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3	2-dimethylaminoethyl 2-phenylacetate	CN(C)CCOC(=O)CC1=CC=CC=C1	1.79754126	37566;7333368	PubChem:(37566 7333368);PubChem class - safety and toxic	67108866	230.11553	172.78255859375003	676_sirius_694	694
-7664	1	1	1	1	0.13448060389921448	-566.3729430554138	0.9999999999999999	125.17213024664375	C38H47N3O6	[M + H]+	MVALCBJWHXQVCT	InChI=1S/C38H47N3O6/c1-25(42)40-31-16-14-28-23-34(45-2)37(46-3)38(47-4)36(28)29-15-17-32(33(43)24-30(29)31)39-20-10-6-9-13-35(44)41-21-18-27(19-22-41)26-11-7-5-8-12-26/h5,7-8,11-12,15,17,23-24,27,31H,6,9-10,13-14,16,18-22H2,1-4H3,(H,39,43)(H,40,42)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)N4CCC(CC4)C5=CC=CC=C5)OC)OC)OC	5.81702042	75492398	PubChem:(75492398);COCONUT:(CNP0389102)	2097154	642.35463	745.2740410149004	9285_sirius_9924	9924
-7665	1	1	1	1	0.13447511307830104	-406.6283759666955	0.9999999999999999	48.88045843961466	C21H35NO7	[M + H]+	JCHCKMYYUXDCOB	InChI=1S/C21H35NO7/c23-12-16-20(28)21(29)19(27)15(22-16)5-3-1-2-4-6-17(25)18(26)11-13-7-9-14(24)10-8-13/h7-10,15-29H,1-6,11-12H2	null	C1=CC(=CC=C1CC(C(CCCCCCC2C(C(C(C(N2)CO)O)O)O)O)O)O	0.600000024	101883113	MeSH:(101883113);PubChem:(101883113);PubMed	70	414.24958	414.35015625	3469_sirius_3584	3584
-7666	1	1	1	1	0.13444824600396207	-164.72756367268806	0.9994974874371858	13.517477760231412	C24H28O8	[M + Na]+	VWDHPSSXYGZTMS	InChI=1S/C24H28O8/c1-13(25)31-24-21-16(22(32-24)14-6-8-17(26-2)19(10-14)28-4)12-30-23(21)15-7-9-18(27-3)20(11-15)29-5/h6-11,16,21-24H,12H2,1-5H3	[(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] acetate	CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC	3.0	21579237	PubChem:(21579237);COCONUT:(CNP0358184)	2097154	467.16839	616.23	6734_sirius_7113	7113
-7667	1	2	1	1	0.13434366073104148	-54.57993230523278	0.9999999999999999	122.18722784369879	C9H14O9	[M + H3N + H]+	ADVFOJPSDHEHPZ	InChI=1S/C9H14O9/c1-3(8(14)15)18-7(4(11)2-10)5(12)6(13)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)	null	CC(C(=O)O)OC(C(C=O)O)C(C(C(=O)O)O)O	-2.70000005	101192313;129825447	MeSH:(129825447);PubChem:(101192313 129825447);PubMed	70	284.09829	69.0896875	331_sirius_339	339
-7668	1	1	1	2	0.13433169772684458	-188.27915114031808	0.8728643216080403	42.386367428797605	C16H21NO2	[M + Na]+	GQCPXSPJJBYXGG	InChI=1S/C16H21NO2/c1-13(2)12-17-16(19)7-5-3-4-6-14-8-10-15(18)11-9-14/h3-5,7-11,13,18H,6,12H2,1-2H3,(H,17,19)	(E,E)-6-(4-Hydroxyphenyl)-N-(2-methylpropyl)-2,4-hexadienamide	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)O	3.5	6449390	PubChem class - safety and toxic;PubChem:(6449390);KEGG Mine	8657043458	282.14708	609.385625	6603_sirius_6971	6971
-7669	1	1	1	1	0.13418421869334954	-124.91199387645445	0.9999999999999999	40.480721023250084	C40H56O5	[M + Na]+	NZEPSBGUXWWWSI	InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3	Fucoxanthinol	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	7.5	607588;5375507;15559436;11273547;52918543;91578047;101982260;123792748	COCONUT:(CNP0131759);KNApSAcK:(23240);Natural Products:(UNPD20147 UNPD155452 UNPD32570 UNPD96322);PubChem:(607588 5375507 15559436 11273547 52918543 91578047 101982260 123792748);SuperNatural:(SN00226808 SN00301523 SN00250958);PubChem class - bio and metabolites;MeSH:(5375507 11273547 15559436 101982260);PubMed;Biocyc:(CPD-20690);KEGG Mine	8609892438	639.40287	936.83375	11819_sirius_12685	12685
-7670	1	2	2	6	0.1341831378149934	-240.55979113489752	0.4336683417085426	63.62654022025643	C26H16N2O6	[M + H]+	WMBQUHXELVGIMM	InChI=1S/C26H16N2O6/c29-23-11-5-17-13-19(7-9-21(17)33-23)27-25(31)15-1-2-16(4-3-15)26(32)28-20-8-10-22-18(14-20)6-12-24(30)34-22/h1-14H,(H,27,31)(H,28,32)	Oprea1_766832	C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C2)OC(=O)C=C3)C(=O)NC4=CC5=C(C=C4)OC(=O)C=C5	3.5999999	1899050	PubChem:(1899050);COCONUT:(CNP0409169)	2097154	453.10886	703.94	8532_sirius_9101	9101
-7671	1	1	1	1	0.13415383743674694	-460.28920619937446	0.9924623115577889	45.63614634526292	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.26002	485.02750000000003	4341_sirius_4501	4501
-7672	1	1	1	2	0.13410842594134054	-53.533449335558814	0.8889447236180905	34.566219713286216	C17H28O4	[M + Na]+	XTYOANOPYVEUBI	InChI=1S/C17H28O4/c1-14(10-11-18)6-4-8-17(13-21-16(3)20)9-5-7-15(2)12-19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3	null	CC(=CCO)CCC=C(CCC=C(C)CO)COC(=O)C	3.02660441	""	COCONUT:(CNP0322305);Natural Products:(UNPD83903)	2129920	319.18877	659.01875	7586_sirius_8040	8040
-7673	1	1	1	1	0.13406695100181806	-140.5172116168577	0.9999999999999999	156.93143912261567	C13H14O3	[M + H]+	PQLVLMKIYAPVBL	InChI=1S/C13H14O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7,11,14H,1-3,8H2	2-(1,3-Benzodioxol-5-ylmethylene)cyclopentanol	C1CC(C(=CC2=CC3=C(C=C2)OCO3)C1)O	1.89999998	6447014;20840674	PubChem:(6447014 20840674);PubChem class - safety and toxic	67108866	219.10204	494.124375	4469_sirius_4638	4638
-7674	1	1	1	1	0.13405058397972913	-323.49061073659834	0.9999999999999999	56.07272679389616	C17H17NO3	[M + H]+	QYMXSQLCOTZXFY	InChI=1S/C17H17NO3/c1-12-2-4-13(5-3-12)15(19)8-9-18-14-6-7-16-17(10-14)21-11-20-16/h2-7,10,18H,8-9,11H2,1H3	3-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)-1-propanone	CC1=CC=C(C=C1)C(=O)CCNC2=CC3=C(C=C2)OCO3	3.9000001	4068626	PubChem:(4068626);PubChem class - safety and toxic	67108866	284.12888	643.9059941804571	7360_sirius_7806	7806
-7675	1	1	1	1	0.13399846709833113	-367.1986378072199	0.9999999999999999	62.68821575602138	C26H33NO3	[M + H]+	AODQPEYJWVSBSM	InChI=1S/C26H33NO3/c1-3-5-6-7-8-9-20-30-25-17-12-23(13-18-25)21-27-24-15-10-22(11-16-24)14-19-26(28)29-4-2/h10-19,21H,3-9,20H2,1-2H3	Ethyl 3-[4-[(4-octoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	7.30000019	2753465;5705756	COCONUT:(CNP0024647);PubChem:(2753465 5705756);SuperNatural:(SN00136976);ZINC bio:(ZINC68569021)	3153922	408.25385	852.6752760791778	10603_sirius_11359	11359
-7676	1	1	1	2	0.13397513918225476	-189.57106785723477	0.5954773869346733	47.719445193673565	C35H44O11	[M + H]+	IGZKGJHEFGOBFF	InChI=1S/C35H44O11/c1-18(2)32(40)46-28-21(5)27(43-22(6)36)25-26(45-33(41)24-13-11-10-12-14-24)20(4)17-35(25,42)30(38)19(3)15-16-34(8,9)31(39)29(28)44-23(7)37/h10-16,18-20,25-29,42H,5,17H2,1-4,6-9H3	null	CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C(=C)C(C(C(=O)C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)O	4.69999981	66575588	COCONUT:(CNP0132786);Natural Products:(UNPD216545);PubChem:(66575588)	2129922	641.2979	752.7313686370849	9411_sirius_10062	10062
-7677	1	1	1	1	0.133959975208256	-747.1011800322902	0.9999999999999999	156.3870542399364	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41678	985.8799565470769	12567_sirius_13538	13538
-7678	1	1	1	1	0.13395454890449415	-551.9739677819887	0.9999999999999999	101.27929560380134	C26H40N2O3	[M + H]+	SMZKBAODSMESBE	InChI=1S/C26H40N2O3/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)28-20-22-11-9-10-19-27-22/h9-11,15,17,19,21,23-24,29H,2-8,12-14,16,18,20H2,1H3,(H,28,31)	7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-(pyridin-2-ylmethyl)heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCC2=CC=CC=N2)O	4.4000001	3553799;11870689;71964322	COCONUT:(CNP0210801);PubChem:(3553799 11870689 71964322);SuperNatural:(SN00065390);ZINC bio:(ZINC03999406)	3153922	429.31159	836.5352278065652	10386_sirius_11128	11128
-7679	1	1	1	6	0.1339461910448192	-682.412811053911	0.6090452261306533	35.34999547192238	C27H36N4O8	[M + H]+	IGMNXCQVDXERDZ	InChI=1S/C27H36N4O8/c1-27(2,3)39-26(38)30-21(14-17-15-28-19-7-5-4-6-18(17)19)24(35)31-12-10-16(11-13-31)23(34)29-20(25(36)37)8-9-22(32)33/h4-7,15-16,20-21,28H,8-14H2,1-3H3,(H,29,34)(H,30,38)(H,32,33)(H,36,37)	2-[[1-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanedioic acid	CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C(=O)NC(CCC(=O)O)C(=O)O	1.79999995	4358799;16400995	COCONUT:(CNP0361814);PubChem:(4358799 16400995);ZINC bio:(ZINC70687953)	2105346	545.25985	546.55	5399_sirius_5642	5642
-7680	1	1	1	1	0.1339333501473868	-449.8793195253199	0.9999999999999999	111.84996746421425	C35H48O8	[M + H3N + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	614.36941	892.8175	11127_sirius_11914	11914
-7681	1	1	1	1	0.13383867663477056	-377.80103139436824	0.9999999999999999	116.61380169292693	C26H37NO8	[M + H]+	QVWPBWPQLTYKFZ	InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3	null	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OCC3CCCN4C3CCCC4)OC)O)O)O	2.76495719	""	COCONUT:(CNP0219172);KNApSAcK:(23318);Natural Products:(UNPD7536 UNPD113711 UNPD150866 UNPD68440 UNPD218014);SuperNatural:(SN00327502 SN00224569 SN00361911 SN00234061)	3178512	492.25988	615.3415625	6717_sirius_7096	7096
-7682	1	1	1	1	0.13381930505236048	-125.14330412633932	0.9999999999999999	76.15204112842687	C30H32O18	[M + H]+	BISLCTUMMICQQR	InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)29(47-18)45-16-6-13(33)5-15-14(16)7-17(28(44-15)11-1-3-12(32)4-2-11)46-30-27(42)25(40)23(38)19(48-30)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1	Pelargonidin 3-(6''''-malonylglucoside)-5-glucoside	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O	-0.535389245	44256643;101698685	PubChem:(44256643 101698685);KNApSAcK:(6763)	18	681.16655	269.1690625	1584_sirius_1625	1625
-7683	1	1	1	1	0.1337961336496781	-362.90192881732025	0.9999999999999999	151.51749775592987	C25H29NO4	[M + H]+	KXKULRKSUHFWLX	InChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h9-13,15,21H,5-8,14H2,1-4H3	null	COC1=C(C=C2C(=C1)C3CN4CCCCC4C=C3C5=CC(=C(C=C52)OC)OC)OC	4.58549023	""	COCONUT:(CNP0314899);Natural Products:(UNPD73969);SuperNatural:(SN00329015)	3178496	408.21797	541.1875	5298_sirius_5534	5534
-7684	1	1	1	1	0.13378479703060586	-469.7020724460541	0.9999999999999999	25.07401317649631	C35H50N2O5	[M + H]+	SQULXMOMDPJQNT	InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)	Buxalongifolamidine	CC(C1C(CC2(C1(CC=C3C2CCC4C(C(C=CC4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C	5.0	10415806;53324854	COCONUT:(CNP0180166);Natural Products:(UNPD158432);PubChem:(10415806 53324854);SuperNatural:(SN00373054);CHEBI:(70427);PubMed	3178594	579.38011	926.3145312500001	11652_sirius_12503	12503
-7685	1	1	1	1	0.13378035504940589	-15.954799158215462	0.9999999999999999	2074.651244495157	C37H64O5	[M + H3N + H]+	SKFOPGGYQYBFCU	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,35,38H,3-9,14-15,18,21-34H2,1-2H3	Diacylglycerol(20:3n6/14:1n5)	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC	11.8999996	53478268;134766926	COCONUT:(CNP0084137);HMDB:(7473);PubChem:(53478268 134766926);SuperNatural:(SN00217308);YMDB Mine;CHEBI:(89789);PubChem class - bio and metabolites;Lipid:(DG(18:3_16:1))	38674628650	606.50833	882.105	10987_sirius_11766	11766
-7686	1	1	2	2	0.13377947358126602	-48.98119075459743	0.9999999999999999	132.3347728515329	C15H26O2	[M - H2O + H]+	KSMZUKWIDPCGBS	InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-12,16H,5-9H2,1-4H3	Spectrum_000708	CC1(CC2C1CCC3(C(CCC2(O3)C)O)C)C	2.79999995	5176389;10823865	COCONUT:(CNP0337432);PubChem:(5176389 10823865);SuperNatural:(SN00220568);additional;Training Set;PubMed	3686466	221.19041	534.844375	5165_sirius_5389	5389
-7687	1	1	1	1	0.1336723443534824	-320.8342124872513	0.9999999999999999	63.28548342781454	C28H37NO2	[M + H]+	WKVRSJMJFGOQJH	InChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3	null	CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)N(C3=O)CCC4=CC=CC=C4)O	4.80000019	11683182;101774836	COCONUT:(CNP0143789);Natural Products:(UNPD90110 UNPD187764);PubChem:(11683182 101774836);SuperNatural:(SN00348060 SN00399465)	3178498	420.29044	926.9225	11658_sirius_12509	12509
-7688	1	1	1	1	0.13366605731998865	-151.2227872903144	0.9999999999999999	40.58746351372656	C22H32O12	[M + H3N + H]+	WXQNHYCVTYUIEE	InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3	null	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	-1.29999995	10390778	COCONUT:(CNP0170550);Natural Products:(UNPD138551);Training Set;PubChem:(10390778);SuperNatural:(SN00353631)	3194882	506.22413	498.8708936452865	4550_sirius_4730	4730
-7689	1	1	1	1	0.13364880070278357	-61.49885846179538	0.9999999999999999	239.9147325905819	C12H14O3	[M + H]+	IUSBVFZKQJGVEP	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3	bmse010051	CC=CC1=CC(=C(C=C1)OC(=O)C)OC	2.73673081	7137;1715136;876160	HMDB:(32348 34135);PubChem class - food;SuperNatural:(SN00155822);ZINC bio:(ZINC12418177);additional;MeSH:(7137 876160 1715136);PubMed;NORMAN:(NS00012700);COCONUT:(CNP0154253);Natural Products:(UNPD17019 UNPD29719);PubChem:(7137 1715136 876160);CHEBI:(86583);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	222093422	207.10198	548.11083984375	5452_sirius_5707	5707
-7690	1	1	1	1	0.13362997629066223	-90.4307682042018	0.9999999999999999	64.10000319660912	C21H30O9	[M + H3N + H]+	HXTKNGIRNZPZPZ	InChI=1S/C21H30O9/c1-7-10-4-12(23)9(3)15(10)19-11(8(2)20(27)30-19)5-13(7)28-21-18(26)17(25)16(24)14(6-22)29-21/h8,10-19,21-26H,1,3-6H2,2H3	null	CC1C2CC(C(=C)C3CC(C(=C)C3C2OC1=O)O)OC4C(C(C(C(O4)CO)O)O)O	-0.367824286	""	COCONUT:(CNP0102601);Natural Products:(UNPD51523);SuperNatural:(SN00259582)	3178496	444.22374	305.433125	2153_sirius_2210	2210
-7691	1	1	1	1	0.13362961284701932	-259.51067127106415	0.9999999999999999	46.453309085943786	C16H19NO6	[M + H]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	322.12912	419.9347100830078	3519_sirius_3634	3634
-7692	1	1	1	1	0.13361553441123247	-329.72993144002413	0.9999999999999999	101.59101216522089	C25H35NO6	[M + H]+	RSYNLXIEGGNJQK	InChI=1S/C25H35NO6/c1-7-26(18(2)15-19-11-8-9-12-21(19)28-3)13-10-14-32-25(27)20-16-22(29-4)24(31-6)23(17-20)30-5/h8-9,11-12,16-18H,7,10,13-15H2,1-6H3	3-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]propyl 3,4,5-trimethoxybenzoate	CCN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC=CC=C2OC	4.80000019	3051163	PubChem:(3051163);PubChem class - safety and toxic	67108866	446.25441	687.47125	8256_sirius_8798	8798
-7693	1	1	1	1	0.13353109839292354	-61.25452499001259	0.9999999999999999	183.7416552967278	C15H24O2	[M + H]+	PPGUUDJMTMGALC	InChI=1S/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3	Spectrum_000712	CC1(CC2C1CCC3(C(=O)CCC2(O3)C)C)C	2.79999995	4330530	COCONUT:(CNP0306030);PubChem:(4330530);SuperNatural:(SN00220569);PubMed	3145794	237.18538	614.844375	6711_sirius_7089	7089
-7694	1	1	3	3	0.13353047379942287	-542.2246410570531	0.9999999999999999	195.6270353757178	C38H59N3O6	[M - H4O2 + H]+	PNOQVQTZDVXZLQ	InChI=1S/C38H59N3O6/c1-4-6-13-36-30(24-43)20-31(47-36)16-14-27-15-17-35(45)37(19-27)46-25-34(39-5-2)33-21-29(23-41-33)38(28-10-7-8-11-28)32(12-9-18-42)40-22-26(3)44/h15,17,19-21,23,26,28,32,34,38-45H,4-14,16,18,22,24-25H2,1-3H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC(C3=CC(=CN3)C(C4CCCC4)C(CCCO)NCC(C)O)NCC)CO	7.33958578	""	COCONUT:(CNP0254671)	2097152	618.42812	797.4840173339844	9929_sirius_10634	10634
-7695	1	1	1	1	0.13349051844406357	-491.3890130678206	0.9999999999999999	102.581246715938	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33186	955.7425000000001	12121_sirius_13022	13022
-7696	1	1	1	1	0.13348234845144877	-206.12222106694443	0.9999999999999999	42.68237416165082	C20H25NO4	[M + H]+	LGGDXXJAGWBUSL	InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3	Dihydrothebacone	CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C	2.70000005	520915;5463874;5493385;50924936;56993425;70803187;70809062;90472391	NORMAN:(NS00030428);COCONUT:(CNP0074435);PubChem:(520915 5463874 5493385 50924936 56993425 70803187 70809062 90472391);CHEBI:(135453);PubChem class - safety and toxic;PubMed	69468258	344.18602	665.631875	7711_sirius_8179	8179
-7697	1	3	1	4	0.1333940903385058	-251.1326799558788	0.0135678391959799	55.96031337876343	C34H36N4O6	[M + H]+	OYINILBBZAQBEV	InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)	Chlorin e6	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C	4.5999999	5360596;5479494;66679661;66803456;68976863;98118284	MeSH:(5360596 5479494 66679661);PubChem class - safety and toxic;PubChem:(5360596 5479494 66679661 66803456 68976863 98118284);PubMed;PubChem class - drug	100663366	597.27136	959.1396484375	12181_sirius_13087	13087
-7698	1	1	1	1	0.1333188013889438	-152.13513787537795	0.9999999999999999	136.24328914189138	C13H14O3	[M + H]+	VQDXCCFXQBHOOS	InChI=1S/C13H14O3/c1-8-7-9-5-4-6-10(15-2)11(9)12(14)13(8)16-3/h4-7,14H,1-3H3	null	CC1=CC2=C(C(=CC=C2)OC)C(=C1OC)O	3.0999999	70684686	COCONUT:(CNP0365497);Natural Products:(UNPD36470);PubChem:(70684686);PubMed	2129986	219.10192	475.5832373046875	4217_sirius_4366	4366
-7699	1	1	2	2	0.13330356124928003	-55.74753508874618	0.9999999999999999	144.52567313454117	C20H24O6	[M - H2O + H]+	MSLIBNPPWWCGPY	InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3	7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one	COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)O)O	2.4000001	21577376;56675574	COCONUT:(CNP0231191);Natural Products:(UNPD202667 UNPD97462);PubChem:(21577376 56675574);SuperNatural:(SN00159792);PubMed;KEGG Mine	8593113154	343.15425	535.1878125000001	5172_sirius_5397	5397
-7700	1	1	1	1	0.13324914084846637	-198.96815305189108	0.9999999999999999	39.72071859585621	C22H36O12	[M + Na]+	HRICDPKQYMFUNE	InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3	null	CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.822346866	""	COCONUT:(CNP0262955);Natural Products:(UNPD2733);SuperNatural:(SN00404534)	3178496	515.21068	330.49125000000004	2489_sirius_2563	2563
-7701	1	1	1	1	0.1331041213342679	-409.8774425804066	0.9999999999999999	28.43315488102347	C30H34N2O8	[M + Na]+	PBNLNUDRWRYLFB	InChI=1S/C30H34N2O8/c1-35-19-13-23-21(37-15-39-23)11-17(19)25-27(29(33)31-7-3-4-8-31)26(28(25)30(34)32-9-5-6-10-32)18-12-22-24(40-16-38-22)14-20(18)36-2/h11-14,25-28H,3-10,15-16H2,1-2H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C=C5OC)OCO6)C(=O)N7CCCC7)OCO2	3.83763266	""	COCONUT:(CNP0300277);Natural Products:(UNPD56308);SuperNatural:(SN00335382)	3178496	573.2214	588.0629629516602	6182_sirius_6517	6517
-7702	1	1	1	1	0.1330937468384348	-91.50532901301206	0.9999999999999999	8.67472545570536	C23H41NO	[M + Na]+	FCENBYBCTXRIOT	InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h14-15,17,20H,2-13,16,18-19,21-22H2,1H3	(2E,4E)-1-piperidin-1-yloctadeca-2,4-dien-1-one	CCCCCCCCCCCCCC=CC=CC(=O)N1CCCCC1	8.39999962	11782985;71346378	COCONUT:(CNP0158776);Natural Products:(UNPD146584 UNPD222251 UNPD88649);PubChem:(11782985 71346378);SuperNatural:(SN00378501 SN00288601)	3178498	370.30844	989.085	12617_sirius_13595	13595
-7703	1	2	1	1	0.13309167570698166	-745.8272435054799	0.9999999999999999	79.21232734134111	C42H48N2O6	[M + H]+	FGJYTYSOHPJTRK	InChI=1S/C42H48N2O6/c1-6-7-8-9-10-13-29(2)24-34-25-31(39(46)49-34)17-18-35-30(3)16-19-36-41(35,4)21-20-37(50-40(47)33-15-12-23-44-27-33)42(36,5)28-48-38(45)32-14-11-22-43-26-32/h6-7,11-15,17-18,22-27,35-37H,3,8-10,16,19-21,28H2,1-2,4-5H3	null	CC=CCCCC=C(C)C=C1C=C(C(=O)O1)C=CC2C(=C)CCC3C2(CCC(C3(C)COC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C	8.89999962	44437487	COCONUT:(CNP0087227);PubChem:(44437487);PubMed	2097218	677.35847	730.98904296875	9095_sirius_9715	9715
-7704	1	1	1	1	0.13305523982149858	-129.68182406929586	0.9999999999999999	61.87761283676335	C16H28O10	[M + H3N + H]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	398.20297	299.07375	2028_sirius_2083	2083
-7705	1	1	1	1	0.1330126554881926	-442.93736762813273	0.9999999999999999	40.70705728210978	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32452	942.835	11898_sirius_12774	12774
-7706	1	1	1	1	0.13290442202493905	-405.23103061158605	0.9999999999999999	106.17844844038068	C26H37NO4	[M + H]+	GUFHEIAUPRGDNQ	InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3	3-O-Methyl Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O	3.68564963	6712749;9979970;13324145;13324147;13324148;11373716;46193340;59270389;59273481;57864703;58320677;70642530;71750523;90352184;89947163;95162657;101194970;101750304;102378997;118081116;118083818;118245132;118368917;118490352;118490357;129031083;129031086;130206700;130206742;131706656;134308522	PubChem:(6712749 9979970 13324145 13324147 13324148 11373716 46193340 59270389 59273481 57864703 58320677 70642530 71750523 90352184 89947163 95162657 101194970 101750304 102378997 118081116 118083818 118245132 118368917 118490352 118490357 129031083 129031086 130206700 130206742 131706656 134308522);PubChem class - safety and toxic	67108866	428.28014	787.865	9843_sirius_10539	10539
-7707	1	1	1	1	0.13284202858668465	-97.93182615730674	0.9999999999999999	137.5713117634027	C19H18O6	[M + H]+	DVKRBDZWNSHISF	InChI=1S/C19H18O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2	(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one	C1C(C(C(=O)O1)CC2=CC(=C(C=C2)O)O)CC3=CC4=C(C=C3)OCO4	3.0999999	10893243;17754954	COCONUT:(CNP0223783);KNApSAcK:(34633);Natural Products:(UNPD39979);PubChem:(10893243 17754954);SuperNatural:(SN00243182)	3178514	343.11804	773.576875	9655_sirius_10325	10325
-7708	1	1	1	1	0.13282651198423281	-255.28154735343577	0.9999999999999999	63.356393836258455	C15H15NO4	[M + H]+	VGIFBSQQOUBLSS	InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20)	N-protocatechuoyltyramine	C1=CC(=CC=C1CCNC(=O)C2=CC(=C(C=C2)O)O)O	1.96909654	44521377	COCONUT:(CNP0259662);Natural Products:(UNPD10545);PubChem:(44521377);SuperNatural:(SN00161107);MeSH:(44521377);PubMed	3178566	274.10798	317.55375000000004	2303_sirius_2369	2369
-7709	1	1	1	1	0.13276686012114958	-100.4452863939444	0.9999999999999999	83.4407878534536	C22H28O7	[M + H3N + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	422.21785	617.185	6751_sirius_7134	7134
-7710	1	1	1	1	0.1327518103246338	-275.37724691076664	0.9999999999999999	50.43882133428072	C15H19NO9	[M + H]+	GDCCQRYSPGZVPX	InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)	null	CC(=O)NC1=C(C=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC	-0.800000012	121596203;121596204	COCONUT:(CNP0101377);HMDB:(240215);PubChem:(121596203 121596204);CHEBI:(133006 133005)	2097194	358.11344	65.23953125	265_sirius_273	273
-7711	1	1	1	1	0.13275081238241457	-269.67467903999204	0.9879396984924624	73.10812912882419	C14H23NO9S	[M + K]+	QHXQSHGOUBTADZ	InChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)	Methyl 9-S-Acetyl-5-(Acetylamino)-3,5-Dideoxy-9-Thio-D-Glycero-Alpha-D-Galacto-Non-2-Ulopyranosidonic Acid	CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O	-1.79999995	11825097	PubChem:(11825097);PubChem class - bio and metabolites	16777218	420.07243	232.71	1138_sirius_1169	1169
-7712	1	1	1	1	0.13273360874669218	-529.3878796029607	0.9999999999999999	68.86162904735849	C29H37NO3	[M + H]+	VRSMJNVXOITYPE	InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)	viaminate	CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	7.11705351	124157;6438483;72950958;98107919;98107920;98107921;98107922;121514085;124519039	MeSH:(6438483);PubChem class - safety and toxic;PubChem:(124157 6438483 72950958 98107919 98107920 98107921 98107922 121514085 124519039);PubMed	67108934	448.28524	922.295625	11574_sirius_12420	12420
-7713	1	1	1	1	0.1327231066011537	-505.66774466068495	0.9994974874371858	68.85168509088487	C36H41NO8	[M + H]+	HXOHXUGWMKWPTJ	InChI=1S/C36H41NO8/c1-23-8-7-11-27(38)10-6-4-5-9-26-20-31(39)34(35(41)33(26)36(42)45-23)30(25-14-18-29(44-3)19-15-25)21-32(40)37-22-24-12-16-28(43-2)17-13-24/h5,9,12-20,23,30,39,41H,4,6-8,10-11,21-22H2,1-3H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCC3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)O	6.0	135640454	PubChem:(135640454);COCONUT:(CNP0165462)	2097154	616.29139	706.18875	8592_sirius_9164	9164
-7714	1	1	2	2	0.13271803311988203	-156.6978272695981	0.9999999999999999	83.89100701888538	C16H14N2O4	[M + H]+	QEDSDXRFNGAJKN	InChI=1S/C16H14N2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8H,17-18H2,(H,19,20)(H,21,22)	2,2 inverted exclamation marka-Diamino-4,4 inverted exclamation marka-stilbenedicarboxylic acid	C1=CC(=C(C=C1C(=O)O)N)C=CC2=C(C=C(C=C2)C(=O)O)N	1.89999998	58019455;68522748	PubChem:(58019455 68522748);PubChem class - safety and toxic	67108866	299.1035	210.206669921875	931_sirius_957	957
-7715	1	1	1	1	0.1327143835929938	-473.9380219086258	0.9999999999999999	78.04823462426117	C27H37NO3	[M + H]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	424.28522	915.164453125	11452_sirius_12281	12281
-7716	1	1	1	1	0.1326319861952455	-349.8300739503107	0.9964824120603015	18.113687347303014	C32H42N2O8	[M + Na]+	NDZFQLPXVCQIPU	InChI=1S/C32H42N2O8/c1-37-25-19-23(20-26(38-2)31(25)41-5)11-13-29(35)33-15-7-9-17-34(18-10-8-16-33)30(36)14-12-24-21-27(39-3)32(42-6)28(22-24)40-4/h11-14,19-22H,7-10,15-18H2,1-6H3	null	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCCN(CCCC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	5.02672338	""	COCONUT:(CNP0113817);Natural Products:(UNPD216668)	2129920	605.28385	454.7975	3960_sirius_4094	4094
-7717	1	1	1	1	0.13262357373149863	-198.5715071108073	0.9999999999999999	40.24882276855915	C22H36O12	[M + Na]+	HRICDPKQYMFUNE	InChI=1S/C22H36O12/c1-10(2)5-4-6-11(3)7-14(24)34-22-20(30)18(28)16(26)13(33-22)9-31-21-19(29)17(27)15(25)12(8-23)32-21/h5,7,12-13,15-23,25-30H,4,6,8-9H2,1-3H3	null	CC(=CCCC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C	-0.822346866	""	COCONUT:(CNP0262955);Natural Products:(UNPD2733);SuperNatural:(SN00404534)	3178496	515.21056	320.3225	2342_sirius_2411	2411
-7718	1	1	1	2	0.13261346414240843	-109.41446431413387	0.9683417085427137	37.39044591024924	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.28076	443.45500000000004	3829_sirius_3954	3954
-7719	1	1	1	1	0.1325927262267751	-419.54210806796584	0.9999999999999999	87.66874502156733	C29H41NO6	[M + H]+	ZMMDWWSCDTXNTN	InChI=1S/C29H41NO6/c1-7-19(5)25(28(34)35)30-16-22-20(27(30)33)14-23(31)21-15-24(32)29(6,36-26(21)22)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,19,24-25,31-32H,7-9,11,13,15-16H2,1-6H3,(H,34,35)	null	CCC(C)C(C(=O)O)N1CC2=C3C(=C(C=C2C1=O)O)CC(C(O3)(C)CCC=C(C)CCC=C(C)C)O	5.69999981	10074678;10458626;49818581;50908759;139583590	PubChem:(10074678 10458626 49818581 50908759 139583590);COCONUT:(CNP0364139)	2097154	500.30113	707.536630859375	8607_sirius_9179	9179
-7720	1	1	1	1	0.13257994312305274	-291.6141578403648	0.9939698492462311	53.01952367209731	C28H34O6	[M + H3N + H]+	XHRJCMVVIQIIGO	InChI=1S/C28H34O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,14,20-22,24,30,33H,8-13,15-16H2,1-2H3	21-Benzoyl Cortisol	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C5=CC=CC=C5)O)C)O	3.97350645	3383629;16402796;25571780;40824255;131706050;133687887;135638981	COCONUT:(CNP0386491);PubChem:(3383629 16402796 25571780 40824255 131706050 133687887 135638981);SuperNatural:(SN00088595 SN00079502);ZINC bio:(ZINC08789116 ZINC12878205)	3153922	484.26978	926.635	11656_sirius_12507	12507
-7721	1	1	3	3	0.1325676420661861	-63.6499048437456	0.9999999999999999	121.83424512500845	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16427	726.93625	9027_sirius_9642	9642
-7722	1	1	1	1	0.13254392380083413	-167.98303784851387	0.9974874371859296	38.835201512299946	C23H39NO9	[M + H]+	NNNCCZODQRUEHT	InChI=1S/C23H39NO9/c1-6-7-8-9-10-11-12-13-29-23-20(24-15(2)25)22(32-18(5)28)21(31-17(4)27)19(33-23)14-30-16(3)26/h19-23H,6-14H2,1-5H3,(H,24,25)	(5-acetamido-3,4-diacetyloxy-6-nonoxyoxan-2-yl)methyl acetate	CCCCCCCCCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	3.0999999	3797209;16395008;98392750;102024657;125463203;124833547;124833548;124833549	COCONUT:(CNP0360156);PubChem:(3797209 16395008 98392750 102024657 125463203 124833547 124833548 124833549);SuperNatural:(SN00105420);ZINC bio:(ZINC70664491)	3153922	474.27078	247.9525	1297_sirius_1331	1331
-7723	1	1	1	1	0.13253783963995233	-164.352949068954	0.9999999999999999	16.913498160120024	C18H21NO3	[M + K]+	PCLJNXWUBQRMDF	InChI=1S/C18H21NO3/c1-3-4-5-14-6-8-15(9-7-14)19-18(20)22-17-12-10-16(21-2)11-13-17/h6-13H,3-5H2,1-2H3,(H,19,20)	(4-methoxyphenyl) N-(4-butylphenyl)carbamate	CCCCC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	5.1008954	2753400	COCONUT:(CNP0292563);PubChem:(2753400);SuperNatural:(SN00126397);ZINC bio:(ZINC03848672)	3153922	338.1155	932.9240625	11762_sirius_12621	12621
-7724	1	1	1	1	0.13252839332589544	-443.0593993752594	0.9999999999999999	75.11168524371882	C27H37NO3	[M + H]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	424.28559	922.9972656250001	11591_sirius_12437	12437
-7725	1	1	2	2	0.1325000941837963	-59.3836009384782	0.9999999999999999	225.40457579516521	C15H26O4	[M - H2O + H]+	BQDDETQOEIBFGQ	InChI=1S/C15H26O4/c1-2-3-4-5-6-7-8-9-10-13(15(18)19)11-12-14(16)17/h2,13H,1,3-12H2,(H,16,17)(H,18,19)	null	C=CCCCCCCCCC(CCC(=O)O)C(=O)O	4.30000019	57509489;95790360;95790361	COCONUT:(CNP0087071 CNP0325143);Training Set;PubChem:(57509489 95790360 95790361);SuperNatural:(SN00042038 SN00042037);ZINC bio:(ZINC72320482 ZINC72320483)	3170306	253.18008	745.1490625	9283_sirius_9922	9922
-7726	1	6	1	6	0.13248827558017254	-447.7910144635785	0.024120603015075376	67.55101443387142	C26H23NO8	[M + K]+	YIKTZINFYWAUHW	InChI=1S/C26H23NO8/c1-11-22(30)20(13(3)28)24-21(23(11)31)26(4)18(35-24)8-15(29)19(25(26)32)12(2)27-9-14-5-6-16-17(7-14)34-10-33-16/h5-8,27,30-31H,9-10H2,1-4H3	null	CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)NCC4=CC5=C(C=C4)OCO5)C3=O)O2)C)C(=O)C)O	4.0	110207149;133538321	PubChem:(110207149 133538321);COCONUT:(CNP0150538)	2097154	516.10811	686.82125	8244_sirius_8785	8785
-7727	1	1	1	1	0.13246913131248966	-189.2107364772965	0.9999999999999999	18.528035164561917	C15H19NO3	[M + Na]+	LZGZKTSKMTXSGV	InChI=1S/C15H19NO3/c17-12-7-11-8-14(13(9-12)16-11)19-15(18)6-10-4-2-1-3-5-10/h1-5,11-14,16-17H,6-9H2	null	C1C2CC(C(N2)CC1O)OC(=O)CC3=CC=CC=C3	1.5	11129086	COCONUT:(CNP0138419);KNApSAcK:(25558);Natural Products:(UNPD19879);PubChem:(11129086);SuperNatural:(SN00258528)	3178514	284.12618	477.51681320190426	4230_sirius_4380	4380
-7728	1	2	1	1	0.13244957721976738	-445.927822593684	0.9999999999999999	37.68236091012804	C35H52N2O5	[M + H]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	581.39629	985.4009375	12555_sirius_13524	13524
-7729	1	1	1	1	0.13242770496514486	-364.2750379188884	0.9974874371859295	30.040895199489963	C17H21NO6	[M - H2O + H]+	PRCHFZRFFXGVHA	InChI=1S/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3	3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one	CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCOC)O	1.10000002	652689;7068150;7068151	COCONUT:(CNP0208636 CNP0371039);PubChem:(652689 7068150 7068151);SuperNatural:(SN00093096 SN00093078);PubMed;ZINC bio:(ZINC18268039 ZINC18279342)	3153986	318.13428	427.175	3584_sirius_3700	3700
-7730	1	1	1	1	0.13229708733698714	-375.2770412932691	0.9999999999999999	59.078079441378364	C28H32N2O8	[M + H]+	ODLXCGSAEOWAKV	InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3	Tetracyclic aza-amide, 5a	COC1=CC2=C(C3C4CCCC(N4C(=O)C(=O)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)N3CC2)C(=C1)OC	2.9000001	11555479;24860365;71664584	PubChem:(11555479 24860365 71664584);PubMed;PubChem class - bio and metabolites	16777282	525.22379	464.0325	4068_sirius_4209	4209
-7731	1	2	1	2	0.13225729582391071	-186.0671251594733	0.16884422110552766	61.34355570459756	C16H18O9	[M + H]+	WBAVLTNIRYDCPM	InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3	2H-1-Benzopyran-2-one, 6-(b-D-glucopyranosyloxy)-7-methoxy-	COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O	-0.208474621	3084335;71358772;78062648	COCONUT:(CNP0141957);Natural Products:(UNPD56301 UNPD189684);PubChem:(3084335 71358772 78062648);SuperNatural:(SN00389148 SN00028529);CHEBI:(139433);ZINC bio:(ZINC31156113);additional;Training Set;PubMed;Biocyc:(CPD-21596);KEGG Mine	8593664098	355.10096	592.665	6286_sirius_6629	6629
-7732	1	1	1	1	0.13222193331791474	-471.35809857462766	0.9999999999999999	5.644159794166614	C42H62O6	[M + H3N + H]+	KHGFYLWJUGHVQA	InChI=1S/C42H62O6/c1-4-5-6-8-16-39-19-14-31(45)37(3,34(48)25-43)29(39)13-17-36(2)35(39)28(44)23-30-40(36)20-12-27-11-18-38-15-9-7-10-32(46)41(22-21-38,33(47)24-40)42(27,30)26-38/h23,27,29,31-35,43,45-48H,4-6,8-9,11-22,24-26H2,1-3H3	null	CCCCCCC12CCC(C(C1CCC3(C2C(=O)C=C4C35CCC6C47CC8(CCC#CC(C7(CC8)C(C5)O)O)CC6)C)(C)C(CO)O)O	7.19126558	""	COCONUT:(CNP0413260)	2097152	680.48664	913.331937778654	11421_sirius_12241	12241
-7733	1	2	1	3	0.13219226519950247	-303.2739234790783	0.03869346733668342	36.49257229504822	C19H31N5O7	[M + Na]+	DWSGZUNYLCQKEF	InChI=1S/C19H31N5O7/c1-10(16(27)22-15(11(2)25)19(30)31)21-17(28)12-5-3-8-24(12)18(29)13-6-4-7-23(13)14(26)9-20/h10-13,15,25H,3-9,20H2,1-2H3,(H,21,28)(H,22,27)(H,30,31)	null	CC(C(C(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)CN)O	-2.04830194	""	COCONUT:(CNP0386741);Natural Products:(UNPD214309)	2129920	464.21269	74.37812500000001	416_sirius_425	425
-7734	1	1	1	2	0.1321381163285365	-242.3580880204506	0.9814070351758797	58.24090666378514	C37H46O16	[M + Na]+	PHPACLLVCRNWAS	InChI=1S/C37H46O16/c1-10-18(2)27(43)25-29(49-20(4)39)32(52-23(7)42)36(17-47-19(3)38)31(51-22(6)41)28(44)26-30(50-21(5)40)37(36,35(25,9)46)53-34(26,8)16-48-33(45)24-14-12-11-13-15-24/h11-15,18,25-26,29-32,46H,10,16-17H2,1-9H3	null	CCC(C)C(=O)C1C(C(C2(C(C(=O)C3C(C2(C1(C)O)OC3(C)COC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	1.07187116	""	COCONUT:(CNP0109919);Natural Products:(UNPD18550);SuperNatural:(SN00321455)	3178496	769.26866	385.09640625	3156_sirius_3248	3248
-7735	1	1	1	1	0.13212244404800066	-196.18016625407083	0.9999999999999999	25.23428378263365	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26262	607.4015052500367	6566_sirius_6933	6933
-7736	1	1	2	3	0.13208398593724066	-8.98970504180085	0.9994974874371859	63.21493370300429	C24H42O21	[M - H2O + H]+	DRMABKCEUIQDFK	InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)45-20-10(30)6(2-26)41-24(17(20)37)44-19-8(4-28)42-23(16(36)13(19)33)43-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2	null	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O)O	-8.5	10508619;10211837;14841537;91847553;91847577;91847787;91848846;91853903;91854686;91857253;102068198;137322221;137322222	COCONUT:(CNP0311428);HMDB:(39173);Natural Products:(UNPD69514);PubChem:(10508619 10211837 14841537 91847553 91847577 91847787 91848846 91853903 91854686 91857253 102068198 137322221 137322222);SuperNatural:(SN00279538);PubChem class - bio and metabolites	19955722	649.21973	66.065625	287_sirius_295	295
-7737	1	1	1	1	0.13204377078839907	-101.0961965450207	0.9999999999999999	184.37260728508392	C16H24O2	[M + H]+	YTJKCTKVIWQSFA	InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3	null	CC1=CCCC(C1C=CC(=CC(=O)OC)C)(C)C	4.4000001	101212896	COCONUT:(CNP0226895);Natural Products:(UNPD104902);PubChem:(101212896);SuperNatural:(SN00252982)	3178498	249.18505	685.4567187499999	8200_sirius_8735	8735
-7738	1	2	1	2	0.13202268589098712	-129.75923668168878	0.977386934673367	48.64162596055676	C18H20O5	[M + Na]+	HVXBOLULGPECHP	InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3	ACMC-20mmzw	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O	3.70000005	72686;5351344;5386397	SuperNatural:(SN00158421);additional;MeSH:(5351344);PubMed;COCONUT:(CNP0106770);KNApSAcK:(15429);Natural Products:(UNPD50930);PubChem:(72686 5351344 5386397);PubChem class - bio and metabolites;KEGG:(C20268);PubChem class - safety and toxic;PubChem class - drug	121143638	339.11922	229.66625	1115_sirius_1145	1145
-7739	1	1	1	1	0.131950232452154	-242.0100361653941	0.9999999999999999	54.849124178025605	C23H31NO2	[M + H]+	RYOZJPAVHRFRAH	InChI=1S/C23H31NO2/c1-3-4-14-20(25)15-10-8-6-5-7-9-13-19-18-23(26)21-16-11-12-17-22(21)24(19)2/h10-12,15-18H,3-9,13-14H2,1-2H3	null	CCCCC(=O)C=CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	5.80000019	72707183	COCONUT:(CNP0192585);Natural Products:(UNPD211065);PubChem:(72707183)	2129922	354.24324	734.2906445312501	9141_sirius_9766	9766
-7740	1	1	1	1	0.13193522382805303	-177.04991678113888	0.9999999999999999	67.29304363614614	C13H15NO2	[M + H]+	YJZDZXWBSXLMIE	InChI=1S/C13H15NO2/c1-2-14-12(15)9-11(13(14)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3	2-Benzyl-N-ethylsuccinimide	CCN1C(=O)CC(C1=O)CC2=CC=CC=C2	1.5	3063281	PubChem:(3063281);PubChem class - safety and toxic	67108866	218.11806	457.6046875	3998_sirius_4133	4133
-7741	1	1	1	1	0.13190361063161943	-36.12262258318787	0.8889447236180907	8.136571776067061	C19H28O11	[M + Na]+	COATVAWKNHHMEI	InChI=1S/C19H28O11/c20-10-3-1-9(2-4-10)5-6-27-19-17(26)15(24)14(23)12(30-19)8-29-18-16(25)13(22)11(21)7-28-18/h1-4,11-26H,5-8H2	(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)O)O	-2.5	11972324;21550807	COCONUT:(CNP0301589);Natural Products:(UNPD57727);PubChem:(11972324 21550807);SuperNatural:(SN00165137)	3178498	455.15333	213.81578125	954_sirius_981	981
-7742	1	1	2	2	0.13184257658101595	-204.51849496350485	0.9999999999999999	28.760116124906695	C42H50N2O9	[M - H2O + H]+	USTYHDHTYIAYMT	InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(46-4)33(47-5)20-27(23)29(43)16-25-19-37(35(49-7)22-31(25)45-3)53-36-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-34(36)48-6/h17-22,29-30H,11-16H2,1-10H3	null	CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=C(C(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC	6.5999999	101937317	COCONUT:(CNP0189994);Natural Products:(UNPD141968);PubChem:(101937317);SuperNatural:(SN00397294)	3178498	709.34905	868.07125	10810_sirius_11581	11581
-7743	1	1	1	1	0.13183250759433165	-656.1496780396407	0.9999999999999999	39.75894625510915	C36H36N2O10	[M + H]+	SFEHUVCROVBTEP	InChI=1S/C36H36N2O10/c1-46-22-16-24-30(32(42)29-23(31(24)41)13-21(14-25(29)40)8-7-19-5-3-2-4-6-19)26(17-22)47-35-33(43)34(44)36(45,27(18-39)48-35)11-9-20-10-12-38-28(37)15-20/h2-6,10,12-17,27,33-35,39-40,43-45H,7-9,11,18H2,1H3,(H2,37,38)/p+1	null	COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)(CCC4=CC(=[NH+]C=C4)N)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)CCC6=CC=CC=C6	0.0	""	COCONUT:(CNP0099064 CNP0267531);SuperNatural:(SN00171812)	3145728	657.24509	380.6358544921875	3100_sirius_3190	3190
-7744	1	1	1	1	0.13180920140680047	-537.2575687770147	0.9999999999999999	116.58763996478235	C25H31NO3	[M + H]+	QBMVDXXIQASRIE	InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3	6,7-Dimethoxy-2-{3-[4-[11C]methoxy-3,4-dihydro-2H-naphthalen-(1E)-ylidene]-propyl}1,2,3,4-tetrahydro-isoquinoline	COC1=CC=CC2=C1CCCC2=CCCN3CCC4=CC(=C(C=C4C3)OC)OC	4.80000019	24178402;44191959	PubChem:(24178402 44191959);PubMed;PubChem class - bio and metabolites	16777282	394.23848	826.206943359375	10258_sirius_10991	10991
-7745	1	1	1	1	0.13162062575657874	-81.83407121407504	0.9999999999999999	61.06018500012974	C13H12O2	[M + H]+	WMGUVQVDQWMMBL	InChI=1S/C13H12O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-8H,1-2H3	6-Methoxy-1-acetonaphthone	CC(=O)C1=CC=CC2=C1C=CC(=C2)OC	2.79999995	93967	NORMAN:(NS00033874);COCONUT:(CNP0128994);PubChem:(93967)	2359298	201.09125	604.885	6495_sirius_6851	6851
-7746	1	6	1	7	0.13160920926854888	-382.48193417306766	0.031658291457286436	52.627221171088905	C25H21NO9	[M + K]+	ITAXPBWXVUDUSL	InChI=1S/C25H21NO9/c1-14-24(15-3-6-18-20(11-15)32-10-2-9-31-18)25(30)17-5-4-16(12-19(17)34-14)33-13-23(29)35-26-21(27)7-8-22(26)28/h3-6,11-12H,2,7-10,13H2,1H3	Oprea1_362436	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)ON3C(=O)CCC3=O)C4=CC5=C(C=C4)OCCCO5	2.5999999	1747699	COCONUT:(CNP0281199);PubChem:(1747699);SuperNatural:(SN00051992);ZINC bio:(ZINC02090574)	3153922	518.08701	577.7475000000001	5969_sirius_6280	6280
-7747	1	1	1	1	0.1315617470512252	-496.3933295461322	0.9999999999999999	85.64861107335025	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.332	970.0948437500001	12330_sirius_13254	13254
-7748	1	1	1	1	0.13151596936956922	-10.016874653080029	0.9999999999999999	39.42459581456842	C18H32O16	[M + Na]+	FVVCFHXLWDDRHG	InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2	Erlose	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O)O	-6.19221401	174626;193471;11670614;11980855;21932711;21944082;57621287;57931999;57932001;69785579;71024606;71024611;71024612;91846885;101152862;101342903;101924360;122651799	COCONUT:(CNP0157387);HMDB:(29930);Natural Products:(UNPD45918 UNPD23751 UNPD174769);PubChem:(174626 193471 11670614 11980855 21932711 21944082 57621287 57931999 57932001 69785579 71024606 71024611 71024612 91846885 101152862 101342903 101924360 122651799);SuperNatural:(SN00162083 SN00380749 SN00378147);CHEBI:(55512);additional;PubChem class - bio and metabolites;MeSH:(174626 193471);Training Set;PubMed	20496494	527.1588	61.117145941807124	157_sirius_165	165
-7749	1	1	1	1	0.1314937196187322	-172.69884887165026	0.9944723618090452	65.33581757085486	C35H44O12	[M + H]+	MGQBTBLHNLYVIS	InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3	[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13E)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate	CC1CC2(C(=CC(C(C(C(C(C=CC(C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)C1OC(=O)C3=CC=CC=C3)OC(=O)C	3.9000001	11734972;71450237;101267455;101267456;118720045;137325848	COCONUT:(CNP0147351);Natural Products:(UNPD210475 UNPD184229);PubChem:(11734972 71450237 101267455 101267456 118720045 137325848);SuperNatural:(SN00359323);PubMed	3178562	657.29269	726.0227533146739	9013_sirius_9627	9627
-7750	1	1	1	1	0.1314936742725258	-541.230520976993	0.9999999999999999	37.09938448573447	C33H48N2O5	[M + H]+	GVABBETUXHPLBB	InChI=1S/C33H48N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34-38H,3-10,12,14-15,19,21-22H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(CNCC(C)O)C4CCCC4)CO	7.30186796	""	COCONUT:(CNP0093319)	2097152	553.36424	912.3379296875	11405_sirius_12225	12225
-7751	1	1	1	2	0.13146525002742662	-313.7119353523112	0.963819095477387	75.01932462786635	C22H20ClN3O5	[M + H]+	AIHOLEUBMLBFSI	InChI=1S/C22H20ClN3O5/c23-15-4-1-13(2-5-15)14-3-6-17-16(11-14)22(31)26-10-9-25(12-18(26)21(30)24-17)19(27)7-8-20(28)29/h1-6,11,18H,7-10,12H2,(H,24,30)(H,28,29)	4-[9-(4-chlorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid	C1CN2C(CN1C(=O)CCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=C(C=C4)Cl	1.39999998	3773496;11884528;11884529	COCONUT:(CNP0011921 CNP0109290);PubChem:(3773496 11884528 11884529);SuperNatural:(SN00008768);ZINC bio:(ZINC04236412)	3153922	442.11618	728.57578125	9046_sirius_9662	9662
-7752	1	6	1	1	0.13143535573838955	-678.1315250713153	0.0065326633165829154	47.2644648216323	C31H42N4O8	[M + K]+	VAABOEZIIMOVEQ	InChI=1S/C31H42N4O8/c1-17(29(38)32-13-14-33-30(39)43-31(3,4)5)34-23-12-10-20-21(16-24(23)37)22(35-18(2)36)11-9-19-15-25(40-6)27(41-7)28(42-8)26(19)20/h10,12,15-17,22H,9,11,13-14H2,1-8H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)	null	CC(C(=O)NCCNC(=O)OC(C)(C)C)NC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C	2.78859401	75491108	PubChem:(75491108);COCONUT:(CNP0239996)	2097154	637.26535	951.7746209716797	12057_sirius_12949	12949
-7753	1	1	1	1	0.1313369355912814	-218.04413158093962	0.9999999999999999	20.60038724574431	C35H38N2O6	[M + Na]+	MLNXJBWXCQOCIN	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(-)-Pedroamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC	5.5999999	184190;441063;5229482	COCONUT:(CNP0331173);Natural Products:(UNPD96012 UNPD95959);PubChem:(184190 441063 5229482);SuperNatural:(SN00310919 SN00251644);CHEBI:(845);KEGG:(C06512)	3178786	605.26288	624.9767192447185	6941_sirius_7340	7340
-7754	1	4	1	8	0.1312198981798718	-282.668638586621	0.0763819095477387	16.278287305173468	C35H68NO9P	[M + H]+	OXGZETUPCROIDN	InChI=1S/C35H68NO9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-42-29-32(30-43-46(40,41)44-31-33(36)35(38)39)45-34(37)27-25-23-21-19-14-12-10-8-6-4-2/h26,28,32-33H,3-25,27,29-31,36H2,1-2H3,(H,38,39)(H,40,41)	1-(1Z-hexadecenyl)-2-tridecanoyl-glycero-3-phosphoserine	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC	8.80000019	52926184	PubChem:(52926184);CHEBI:(143230)	34	678.47075	947.055	11958_sirius_12839	12839
-7755	1	1	1	1	0.13120408546327517	-446.2697485168659	0.0	27.595755705998613	C40H50N2O8	[M + H]+	JTQOOXGWUJYLPC	InChI=1S/C40H50N2O8/c1-41-26-7-9-27-24(14-26)3-4-25(19-43)36(27)29-15-22(6-10-32(29)45)23-5-8-28-33(46)17-35(50-34(28)16-23)37-30(13-21-11-12-42-18-21)40(49-2)39(48)38(47)31(37)20-44/h4,6-7,9-12,15,18,23-24,26-28,33-36,41-48H,3,5,8,13-14,16-17,19-20H2,1-2H3	null	CNC1CC2CC=C(C(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O)CO	4.99342489	""	COCONUT:(CNP0097701)	2097152	687.36485	791.7750781249999	9872_sirius_10568	10568
-7756	1	1	1	1	0.13119952713506094	-226.10021562459582	0.9999999999999999	35.24494285521193	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27877	749.5152423678112	9294_sirius_9933	9933
-7757	1	1	1	2	0.13119012558343995	-403.5004904862154	0.9864321608040202	28.85116628221536	C32H31N3O5	[M + H]+	OOOYCSXLQOMGDV	InChI=1S/C32H31N3O5/c1-4-18-11-13-23-21(16-18)32(30(38)34-23)31(20-8-5-6-9-22(20)33-29(31)37)27(24-10-7-15-35(24)32)28(36)19-12-14-25(39-2)26(17-19)40-3/h5-6,8-9,11-14,16-17,24,27H,4,7,10,15H2,1-3H3,(H,33,37)(H,34,38)	null	CCC1=CC2=C(C=C1)NC(=O)C23C4(C(C5N3CCC5)C(=O)C6=CC(=C(C=C6)OC)OC)C7=CC=CC=C7NC4=O	3.5999999	4868456;16405110	COCONUT:(CNP0389564);PubChem:(4868456 16405110);SuperNatural:(SN00110213);ZINC bio:(ZINC70701413)	3153922	538.23425	517.412578125	4832_sirius_5035	5035
-7758	1	1	1	1	0.1311872143056486	-280.1195266519367	0.9653266331658292	9.027675071328787	C16H21NO5	[M + K]+	JAMUAKBPEKPDLM	InChI=1S/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)	null	CCCC(C(C)CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)O	2.29999995	1787882;1787883;1787885;1787886;1787888;1787889;1787890;1787891;3125310;3125547	COCONUT:(CNP0238535 CNP0346549);PubChem:(1787882 1787883 1787885 1787886 1787888 1787889 1787890 1787891 3125310 3125547);SuperNatural:(SN00060336 SN00060335 SN00060334 SN00060333);ZINC bio:(ZINC02132422 ZINC02132424 ZINC02132426 ZINC02132427)	3153922	346.10566	456.3011077880859	3979_sirius_4114	4114
-7759	1	1	1	1	0.13105742381928037	-82.54889876827444	0.9999999999999999	116.71541045547289	C19H20O5	[M + H]+	XJYIPYGBDWACTE	InChI=1S/C19H20O5/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h5-12H,1-4H3	trans-3,4,4'',5-Tetramethoxychalcone	COC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	3.5999999	260070;5351006;54602064	COCONUT:(CNP0133029);PubChem:(260070 5351006 54602064);SuperNatural:(SN00146711);PubMed;ZINC bio:(ZINC04263261)	3153986	329.1389	336.9630188751221	2569_sirius_2646	2646
-7760	1	1	1	1	0.130921332311876	-60.099081605846415	0.9999999999999999	204.30923318654732	C15H22O4	[M + H]+	BPUNWVGCTMEMKQ	InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3	Pulchellin	CC1CC2C(CC3(C1C(CC3O)O)C)C(=C)C(=O)O2	1.70000005	98168;257280;366039;12309649;12309650;11969896;44177310;50915273;50990212;122361627;122401487	COCONUT:(CNP0316408);KNApSAcK:(21065);Natural Products:(UNPD137634 UNPD10108 UNPD44039 UNPD81096 UNPD144226 UNPD74561 UNPD122839);PubChem:(98168 257280 366039 12309649 12309650 11969896 44177310 50915273 50990212 122361627 122401487);SuperNatural:(SN00266311 SN00225146 SN00320631 SN00281250 SN00342608 SN00247367 SN00331423);PubMed	3178578	267.15963	247.56375	1295_sirius_1329	1329
-7761	1	1	1	1	0.13091991830414823	-462.73198028809185	0.9999999999999999	80.77355194507798	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31211	760.9505261230468	9509_sirius_10170	10170
-7762	1	1	1	2	0.13091353859232027	-435.7375185795985	0.9999999999999999	33.22410740558829	C30H34N2O9	[M + H]+	MBBVHDSJHMFRFX	InChI=1S/C30H34N2O9/c1-37-24-9-8-20(29(39-3)30(24)40-4)21(12-26(35)38-2)28-27(36)23(33)11-19(41-28)16-31-13-17-10-18(15-31)22-6-5-7-25(34)32(22)14-17/h5-9,11,17-18,21,36H,10,12-16H2,1-4H3	null	COC1=C(C(=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100003831;100003833;100627621;100627640;102565055	PubChem:(100003831 100003833 100627621 100627640 102565055);COCONUT:(CNP0406974)	2097154	567.23441	544.0380334472657	5348_sirius_5589	5589
-7763	1	1	1	1	0.13088908778161862	-45.739514103297466	0.9999999999999999	46.423179869442365	C20H25NO4	[M + H]+	OKORHWXYDBSYNO	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3	Codamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC	3.29999995	89421;20056510;24180178;73425434;86309142	HMDB:(34593);SuperNatural:(SN00156468 SN00258450);ZINC bio:(ZINC05082112);PubMed;NORMAN:(NS00051659);COCONUT:(CNP0301298 CNP0360846);KNApSAcK:(25654);Natural Products:(UNPD57362);PubChem:(89421 20056510 24180178 73425434 86309142);CHEBI:(143148);PubChem class - bio and metabolites;PubChem class - drug;Biocyc:(CPD-22271);KEGG Mine	8643717242	344.18658	236.57861572265625	1194_sirius_1225	1225
-7764	1	1	1	1	0.13087011824320344	-412.92037628540385	0.9999999999999999	131.45177683434576	C29H35NO7	[M + H]+	KVBLHLYCULWWIK	InChI=1S/C29H35NO7/c1-30-17-20-10-21(15-23(32)11-20)24(12-19-6-9-26(34)29(14-19)37-3)27(35)16-22(31)7-4-18-5-8-25(33)28(13-18)36-2/h5-6,8-11,13-15,22,24,30-34H,4,7,12,16-17H2,1-3H3/p+1	null	C[NH2+]CC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(CCC3=CC(=C(C=C3)O)OC)O	0.0	""	COCONUT:(CNP0099485 CNP0104836);SuperNatural:(SN00177191)	3145728	510.24941	571.65625	5833_sirius_6127	6127
-7765	1	1	1	1	0.13086899426259177	-157.39047382201232	0.9999999999999999	98.84482594478284	C28H50N2O2	[M + H]+	WPDPJKDSGPYRKL	InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)	null	CCCCCC1C=CC(C(C1CCCCC)C=CC(=O)NCC(C)C)C(=O)NCC(C)C	8.30000019	53243800	COCONUT:(CNP0246669);Natural Products:(UNPD99060);PubChem:(53243800);SuperNatural:(SN00307271)	3178498	447.39507	860.08375	10692_sirius_11458	11458
-7766	1	1	1	1	0.13085267697411496	-576.5349498307131	0.9999999999999999	51.205550251731665	C33H48N2O5	[M + H]+	GVABBETUXHPLBB	InChI=1S/C33H48N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34-38H,3-10,12,14-15,19,21-22H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(CNCC(C)O)C4CCCC4)CO	7.30186796	""	COCONUT:(CNP0093319)	2097152	553.36455	895.4137499999999	11162_sirius_11953	11953
-7767	1	1	1	1	0.13078105746970428	-263.65143194863447	0.9999999999999999	66.35683280542835	C27H46N2O2	[M + H]+	XQROPXLPJDYDEA	InChI=1S/C27H46N2O2/c1-17(28(6)18(2)30)23-10-11-24-22-9-8-20-16-21(29(7)19(3)31)12-14-26(20,4)25(22)13-15-27(23,24)5/h17,20-25H,8-16H2,1-7H3	null	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C(=O)C)C)C)N(C)C(=O)C	5.05597878	""	COCONUT:(CNP0280523);Natural Products:(UNPD76736);SuperNatural:(SN00270054)	3178496	431.36379	857.185	10650_sirius_11410	11410
-7768	1	1	1	1	0.13069147373227133	-510.62464882366777	0.9999999999999999	73.27387213870603	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33218	992.72037109375	12653_sirius_13644	13644
-7769	1	1	1	1	0.13069091998366822	-172.4508846311131	0.9999999999999999	71.64868543154645	C13H15NO3	[M + H]+	CXAFOUVBWLSQHX	InChI=1S/C13H15NO3/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11/h5-8H,4H2,1-3H3	Ethyl 2-(4-cyanophenoxy)-2-methylpropanoate	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C#N	2.5	205808	PubChem:(205808);PubChem class - safety and toxic	67108866	234.11276	300.86062499999997	2064_sirius_2120	2120
-7770	1	2	1	4	0.13059585080603373	-300.1770231618235	0.6391959798994976	29.993449679901595	C17H13NO6S	[M + H]+	CMDATXJJFYDMIU	InChI=1S/C17H13NO6S/c19-15-8-6-11(9-13(15)17(20)21)18-14-7-5-10-3-1-2-4-12(10)16(14)25(22,23)24/h1-9,18-19H,(H,20,21)(H,22,23,24)	null	C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)NC3=CC(=C(C=C3)O)C(=O)O	2.42619491	""	COCONUT:(CNP0142237);Natural Products:(UNPD69556)	2129920	360.05333	571.4301953125	5821_sirius_6114	6114
-7771	1	1	1	1	0.1305940379658343	-412.86287214363745	0.9999999999999999	115.72460340046182	C24H35NO4	[M + H]+	GGAGAVWBROLYIO	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)	Gymnastatin H	CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	5.76499939	11258135;16091098;72772561	COCONUT:(CNP0167965);KNApSAcK:(39308);Natural Products:(UNPD153161);PubChem:(11258135 16091098 72772561);SuperNatural:(SN00279308);MeSH:(16091098);PubMed	3178582	402.26422	811.7158728027343	10088_sirius_10807	10807
-7772	1	3	1	6	0.13059348191051887	-541.0100183510249	0.11708542713567839	7.5850886937842885	C29H47N3O3	[M + H]+	BKELCWZINHMKGN	InChI=1S/C29H47N3O3/c1-21(2)30-25-20-27(3,4)24-19-28(5,34)13-14-29(24,25)12-11-26(33)32-17-15-31(16-18-32)22-9-7-8-10-23(22)35-6/h7-10,21,24-25,30,34H,11-20H2,1-6H3	null	CC(C)NC1CC(C2C1(CCC(C2)(C)O)CCC(=O)N3CCN(CC3)C4=CC=CC=C4OC)(C)C	4.0999999	25317960	COCONUT:(CNP0157250);PubChem:(25317960);SuperNatural:(SN00018421);ZINC bio:(ZINC12490901)	3153922	486.36952	981.36875	12502_sirius_13459	13459
-7773	1	3	1	3	0.1305537525338673	-122.19967417566805	0.7075376884422111	48.7853758204481	C27H56O10	[M + H3N + H]+	DXVLAUMXGHQKAV	InChI=1S/C27H56O10/c1-19(29)11-30-21(3)13-32-23(5)15-34-25(7)17-36-27(9)18-37-26(8)16-35-24(6)14-33-22(4)12-31-20(2)10-28/h19-29H,10-18H2,1-9H3	2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol	CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O	2.54816675	21989361	NORMAN:(NS00017701);COCONUT:(CNP0346698);Training Set;PubChem:(21989361);additional	2899970	558.42171	719.315	8888_sirius_9486	9486
-7774	1	1	1	1	0.13053424607509861	-690.4350959833785	0.9884422110552765	46.65994231341589	C27H41NO9	[M + H]+	DQTXAXNYLWRTPB	InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)	[(Z,2S)-4-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,4R,5R,7S,8R)-4,7,8-trihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]carbamoyl]but-3-en-2-yl] acetate	CC1CC(C(OC1CC=C(C)C=CC2C(C3(CO3)C(C(O2)(C)O)O)O)C)NC(=O)C=CC(C)OC(=O)C	1.10000002	6448739;10673616;10369505;78410650	COCONUT:(CNP0292027);Natural Products:(UNPD174819);PubChem:(6448739 10673616 10369505 78410650);SuperNatural:(SN00362288);CHEBI:(65916);MeSH:(6448739 10673616);PubChem class - safety and toxic;PubMed	70287462	524.2858	216.125	970_sirius_997	997
-7775	1	1	1	1	0.13049381133008234	-668.6845729868529	0.9999999999999999	43.03313986377013	C32H38N2O10	[M + Na]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	633.24244	599.5323828124999	6352_sirius_6696	6696
-7776	1	1	1	1	0.13044445723883194	-51.809143947039146	0.9994974874371858	33.855563237909124	C23H30O7	[M + Na]+	LZUYISWUVHJQPR	InChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3	null	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)O	3.70000005	5317812;101679240	COCONUT:(CNP0133290);Natural Products:(UNPD65807 UNPD201307);PubChem:(5317812 101679240);SuperNatural:(SN00400409);PubMed;KEGG Mine	8593113154	441.18884	519.8841775074959	4863_sirius_5067	5067
-7777	1	2	1	5	0.1304207438683148	-288.2303625051168	0.09547738693467338	8.396444457784755	C27H30N6O3	[M + H]+	IDLACEIQUVFNKD	InChI=1S/C27H30N6O3/c34-25(28-11-9-20-18-30-23-8-4-2-6-21(20)23)10-12-29-27(36)33-15-13-32(14-16-33)26(35)24-17-19-5-1-3-7-22(19)31-24/h1-8,17-18,30-31H,9-16H2,(H,28,34)(H,29,36)	4-(1H-indole-2-carbonyl)-N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]piperazine-1-carboxamide	C1CN(CCN1C(=O)C2=CC3=CC=CC=C3N2)C(=O)NCCC(=O)NCCC4=CNC5=CC=CC=C54	2.29999995	16409631	COCONUT:(CNP0393976);PubChem:(16409631);ZINC bio:(ZINC12898259)	2105346	487.24429	536.135	5191_sirius_5419	5419
-7778	1	1	1	1	0.13040145006854292	-150.92016023305533	0.9999999999999999	133.6699526112724	C19H30O10	[M + H3N + H]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	436.21848	324.15125	2401_sirius_2471	2471
-7779	1	1	1	3	0.1303556978515326	-696.5650629310084	0.042713567839195984	103.87733581777687	C36H53N3O6	[M + H3N + H]+	OUSTXZQQHRWGOJ	InChI=1S/C36H53N3O6/c1-25(41)20-38-22-31(27-9-6-7-10-27)28-19-32(39-21-28)34(43)24-44-36-17-26(13-15-33(36)42)12-14-30-18-29(23-40)35(45-30)11-5-3-2-4-8-16-37/h13,15,17-19,21,25,27,31,34,38,40-41,43H,2-12,14,16,20,22-24,37H2,1H3/p+1	null	CC(CNCC(C1CCCC1)[C+]2C=C(N=C2)C(COC3=C(C=CC(=C3)CCC4=CC(=C(O4)CCCCCCCN)CO)O)O)O	0.0	""	COCONUT:(CNP0006712)	2097152	641.42515	973.625	12387_sirius_13317	13317
-7780	1	1	2	2	0.13034603868953532	-60.08930696611874	0.9999999999999999	239.59201097323773	C15H18O2	[M + H]+	ZTVSGQPHMUYCRS	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3	Atractylenolide I	CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C	3.0	5321018;14448072;11368212;92476921;91750166;122679475	COCONUT:(CNP0334087);KNApSAcK:(12889);PubChem:(5321018 14448072 11368212 92476921 91750166 122679475);SuperNatural:(SN00159473 SN00159472);ZINC bio:(ZINC15207341);MeSH:(5321018);KEGG:(C17885);Training Set;PubMed	3170646	231.13843	583.5681323242188	6096_sirius_6425	6425
-7781	1	1	1	1	0.13033984473329194	-561.3506271111363	0.9999999999999999	97.64321602997796	C38H47N3O6	[M + H]+	GYTFOGPBURTUQB	InChI=1S/C38H47N3O6/c1-5-27-10-12-35(47-26(2)42)23-34(43)20-29(30-11-13-36(44)37(21-30)46-4)8-6-15-40-38-22-31(14-16-41-38)28(9-7-17-45-3)19-33-25-39-24-32(33)18-27/h11,13-14,16,21-22,24-25,27-29,35H,5,7,9-10,12,15,17-20,23H2,1-4H3,(H-,40,41,44)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=NC=CC(=C2)C(CC3=CN=C[C+]3C1)CCCOC)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0088417)	2097152	642.35481	715.7579470799305	8858_sirius_9453	9453
-7782	1	1	1	1	0.13033766897054436	-456.05586077211086	0.9889447236180907	76.61927195051291	C39H48N2O7	[M + H]+	BDGSTAANTXRHON	InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O	7.0267911	""	COCONUT:(CNP0232804)	2097152	657.35447	785.86	9817_sirius_10509	10509
-7783	1	1	1	1	0.1303026646580751	-57.7077166354632	0.9999999999999999	199.6061581142235	C13H16O5	[M + H]+	BDPRQDJNPJRLOB	InChI=1S/C13H16O5/c1-15-10-7-5-9(6-8-11(14)16-2)12(17-3)13(10)18-4/h5-8H,1-4H3	methyl (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoate	COC1=C(C(=C(C=C1)C=CC(=O)OC)OC)OC	2.0999999	11043219;67197955	COCONUT:(CNP0015454);Natural Products:(UNPD76229);PubChem:(11043219 67197955)	2129922	253.10715	635.2220648193359	7178_sirius_7601	7601
-7784	1	1	1	1	0.13029568247205495	-530.3826241410388	0.9994974874371858	44.405656633665124	C39H48N2O7	[M + H]+	BDGSTAANTXRHON	InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O	7.0267911	""	COCONUT:(CNP0232804)	2097152	657.35456	689.4165625	8280_sirius_8823	8823
-7785	1	1	1	1	0.13019122426040947	-142.38741094845685	0.9999999999999999	47.707170247598874	C15H14N2O2	[M + H]+	FJXRIIFXHCEGGF	InChI=1S/C15H14N2O2/c1-19-14-6-4-12(5-7-14)8-10-17-15(18)13-3-2-9-16-11-13/h2-11H,1H3,(H,17,18)	null	COC1=CC=C(C=C1)C=CNC(=O)C2=CN=CC=C2	2.3002696	102127186	COCONUT:(CNP0116368);Natural Products:(UNPD230208);PubChem:(102127186)	2129922	255.1128	388.59656005859375	3199_sirius_3292	3292
-7786	1	1	1	1	0.13017702870382167	-179.3592179276711	0.9999999999999999	45.00249314342319	C9H16O2S	[M + Na]+	FQQYRTYZYYKJNU	InChI=1S/C9H16O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)	null	CCSC1CCC(CC1)C(=O)O	2.0	84009764	PubChem:(84009764);PubChem class - safety and toxic	67108866	211.07576	643.519375	7349_sirius_7795	7795
-7787	1	1	2	2	0.13013062829019995	-32.31084389426595	0.9999999999999999	161.74657683161428	C22H30O7	[M - H2O + H]+	FXKIWBGNQXVTJU	InChI=1S/C22H30O7/c1-13(9-15-10-19(26-4)22(28-6)20(11-15)27-5)29-17-8-7-16(12-18(17)25-3)21(24)14(2)23/h7-8,10-14,21,23-24H,9H2,1-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)C(C(C)O)O)OC	3.0999999	51136377	COCONUT:(CNP0107007);PubChem:(51136377);SuperNatural:(SN00039081 SN00039082 SN00039083 SN00039080);ZINC bio:(ZINC49181046 ZINC49181049 ZINC49181053 ZINC49181055)	3153922	389.19679	547.855	5426_sirius_5676	5676
-7788	1	1	1	1	0.1298977927140339	-255.4166706366757	0.9999999999999999	14.583864103974504	C23H31NO3	[M + Na]+	NVPKRIYJJSATHN	InChI=1S/C23H31NO3/c1-16(2)21(19-6-8-20(9-7-19)27-17(3)4)11-12-24-14-18-5-10-22-23(13-18)26-15-25-22/h5-10,13,16-17,21,24H,11-12,14-15H2,1-4H3	N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine	CC(C)C(CCNCC1=CC2=C(C=C1)OCO2)C3=CC=C(C=C3)OC(C)C	5.30000019	1605457;1605458;1605459;1605460;2965344	COCONUT:(CNP0373093 CNP0402476);PubChem:(1605457 1605458 1605459 1605460 2965344);SuperNatural:(SN00051277 SN00051276);ZINC bio:(ZINC01827991 ZINC01827992)	3153922	392.22025	797.07796875	9924_sirius_10629	10629
-7789	1	1	1	5	0.12987022860199807	-412.4864254440072	0.8025125628140705	10.245856013456693	C27H41N3O3	[M + H]+	FHJWPRQSXKFSKZ	InChI=1S/C27H41N3O3/c1-33-18-8-16-30(20-23-11-7-15-28-14-6-5-12-25(23)28)27(32)24-19-26(31)29(21-24)17-13-22-9-3-2-4-10-22/h2-4,9-10,23-25H,5-8,11-21H2,1H3	null	COCCCN(CC1CCCN2C1CCCC2)C(=O)C3CC(=O)N(C3)CCC4=CC=CC=C4	2.79999995	122169761;126417849;126417851	PubChem:(122169761 126417849 126417851);COCONUT:(CNP0411328)	2097154	456.32228	899.00453125	11201_sirius_11994	11994
-7790	1	1	1	1	0.12984089875282243	-142.93893184750124	0.9999999999999999	70.98391771163536	C15H16O2	[M + H]+	MIFGCULLADMRTF	InChI=1S/C15H16O2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8,16-17H,9H2,1-2H3	4,4''-Methylenebis(o-cresol)	CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)O)C)O	3.9000001	11160528	PubChem class - safety and toxic;PubChem:(11160528);PubMed	67108930	229.12258	749.5559375	9371_sirius_10019	10019
-7791	1	1	1	2	0.1297985584840473	-294.6555402980772	0.9819095477386937	21.85194354577554	C20H24N6O4	[M + H]+	VTGLMGNFIXNKCN	InChI=1S/C20H24N6O4/c21-10-13-3-5-14(6-4-13)20(30)25-8-9-26(17(27)11-22)16(12-25)19(29)24-15-2-1-7-23-18(15)28/h3-6,15-16H,1-2,7-9,11-12,22H2,(H,23,28)(H,24,29)	null	C1CC(C(=O)NC1)NC(=O)C2CN(CCN2C(=O)CN)C(=O)C3=CC=C(C=C3)C#N	-1.29999995	9423855;9423856	COCONUT:(CNP0110969);PubChem:(9423855 9423856);ZINC bio:(ZINC08299547)	2105346	413.19308	313.65375	2252_sirius_2311	2311
-7792	1	1	1	1	0.12970064553635396	-318.70819451842783	0.9999999999999999	45.573566645881996	C25H39NO7	[M + H]+	FGSWZLKDPAJNCC	InChI=1S/C25H39NO7/c1-5-26-10-23(11-31-3)7-6-16(28)25-14-8-13-15(32-4)9-24(30,17(14)20(13)33-12(2)27)18(22(25)26)19(29)21(23)25/h13-22,28-30H,5-11H2,1-4H3	null	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)COC	0.0	101672532	COCONUT:(CNP0333281);KNApSAcK:(27688);Natural Products:(UNPD3832);PubChem:(101672532);SuperNatural:(SN00339616);KEGG Mine	8593113106	466.28063	565.0279296875	5733_sirius_6017	6017
-7793	1	1	1	1	0.12968172156542795	-12.943217834957892	0.9994974874371858	48.22037470399931	C24H42O21	[M + Na]+	AFDQDPIWXNGUOF	InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2	Epitope ID:145004	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4C(OC(C(C4O)O)O)CO)CO)O)CO)O)O)O)O	-8.5	5287771;10652027;14841535;52921670;91855185;101033577	COCONUT:(CNP0114017);HMDB:(39174);Natural Products:(UNPD62996 UNPD26648);PubChem:(5287771 10652027 14841535 52921670 91855185 101033577);SuperNatural:(SN00329298 SN00399705);CHEBI:(61805);PubChem class - bio and metabolites;PubMed	19955818	689.21198	59.40296051502228	124_sirius_129	129
-7794	1	1	1	1	0.1296470497075144	-148.235792184112	0.9999999999999999	101.22793394940814	C19H22O2	[M + H]+	KBEHDKNPCOGYIX	InChI=1S/C19H22O2/c20-18(14-13-17-10-6-12-19(21)15-17)11-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10,12,15,21H,4-5,9,11,13-14H2	null	C1=CC=C(C=C1)CCCCC(=O)CCC2=CC(=CC=C2)O	4.30000019	131838339	HMDB:(134630);PubChem:(131838339);PubChem class - bio and metabolites	16777226	283.16953	836.42068359375	10384_sirius_11126	11126
-7795	1	1	1	1	0.12963395477817116	-193.92229086901713	0.9999999999999999	28.44436416213877	C14H27NO8	[M + H]+	QFRUZJPIPVRNJR	InChI=1S/C14H27NO8/c1-6-7(16)4-8(17)13(21-6)23-12-10(15)14(20-3)22-9(5-19-2)11(12)18/h6-14,16-18H,4-5,15H2,1-3H3	beta-D-Tyv-(1->3)-beta-D-GalN6,OMe2	CC1C(CC(C(O1)OC2C(C(OC(C2O)COC)OC)N)O)O	-2.4000001	72715852	PubChem:(72715852);CHEBI:(77114)	34	338.18169	169.0	659_sirius_676	676
-7796	1	1	1	1	0.12952727319533638	-296.0524441695662	0.9994974874371858	54.38516738374422	C37H55NO8	[M + H]+	WLTUZUAMTIPVOS	InChI=1S/C37H54NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40,42-43H,7-10,12-19H2,1-5H3/q-1/p+1	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C([NH2+]3)[O-])O)(C)O	0.0	""	COCONUT:(CNP0180556)	2097152	642.40127	909.7375	11373_sirius_12190	12190
-7797	1	1	1	1	0.12951388834394692	-352.72931306391496	0.9999999999999999	27.60759469005454	C33H38N2O6	[M + Na]+	GKPOCIVHTMBXHD	InChI=1S/C33H38N2O6/c1-6-34(7-2)17-18-35-30(24-13-16-27(39-4)28(20-24)40-5)29(32(37)33(35)38)31(36)26-15-14-25(19-22(26)3)41-21-23-11-9-8-10-12-23/h8-16,19-20,30,36H,6-7,17-18,21H2,1-5H3	[4-(benzyloxy)-2-methylphenyl]{1-[2-(diethylammonio)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene}methanolate	CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)OC)OC	5.5	3666513;3666514;5890143;6245579;98315761;98315765;97956526;97956527	PubChem:(3666513 3666514 5890143 6245579 98315761 98315765 97956526 97956527);PubChem class - safety and toxic	67108866	581.26316	737.842578125	9188_sirius_9817	9817
-7798	1	1	1	1	0.12945504970409868	-201.0983442834195	0.9999999999999999	47.38999187010016	C14H15NO2	[M + H]+	VCOONNWIINSFBA	InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3	Termofleks A	COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC	3.29277277	7571	NORMAN:(NS00023080);PubChem class - food;PubChem class - safety and toxic;PubChem:(7571);PubMed	201588802	230.11788	494.59091033935545	4474_sirius_4643	4643
-7799	1	10	1	9	0.12944985060423056	-510.1649384333642	0.038693467336683426	30.181850522095896	C39H50N2O7	[M + H]+	ZABTWRKXUACHQZ	InChI=1S/C39H50N2O7/c40-24-47-35-19-26(9-13-33(35)44)8-11-28(42)20-29(43)21-31-27(18-25-6-2-1-3-7-25)10-12-30-32(31)22-34(45)37(46)38(30)48-36-14-17-41-23-39(36)15-4-5-16-39/h1-3,6-7,9,13,19,22,27,29,31,36,41,43-46H,4-5,8,10-12,14-18,20-21,23-24,40H2/p+1	null	C1CCC2(C1)C[NH2+]CCC2OC3=C4CCC(C(C4=CC(=C3O)O)CC(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O)CC6=CC=CC=C6	0.0	""	COCONUT:(CNP0138425 CNP0235731);SuperNatural:(SN00175833)	3145728	659.36926	830.8087499999999	10317_sirius_11053	11053
-7800	1	1	1	1	0.12940901518675144	-245.51260513420246	0.9999999999999999	30.30203907263112	C28H48N2O3	[M + H]+	URAUKAJXWWFQSU	InChI=1S/C28H48N2O3/c31-27(29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-33-22-28(32)30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2	Calcium ionophore II	C1CCC(CC1)N(C2CCCCC2)C(=O)COCC(=O)N(C3CCCCC3)C4CCCCC4	6.4000001	194578	MeSH:(194578);PubChem:(194578);PubMed	70	461.37403	972.7012500000001	12374_sirius_13302	13302
-7801	1	1	3	3	0.12932099337625858	-113.0760616015662	0.9999999999999999	74.53515310705872	C14H14O3	[M + H]+	RVGBVHRFUDKYMG	InChI=1S/C14H14O3/c1-9-5-4-6-11-12(9)7-10(16-2)8-13(11)14(15)17-3/h4-8H,1-3H3	ACMC-20mdea	CC1=C2C=C(C=C(C2=CC=C1)C(=O)OC)OC	3.4000001	13818742	COCONUT:(CNP0138946);Natural Products:(UNPD45607);PubChem:(13818742);SuperNatural:(SN00394230)	3178498	231.10186	587.9083203125	6200_sirius_6536	6536
-7802	1	1	1	1	0.12928660356941604	-294.1959871496659	0.9999999999999999	96.30747163100975	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.40122	942.9115234374999	11900_sirius_12776	12776
-7803	1	1	1	1	0.12926637909648186	-126.50266216840873	0.0	48.450056961273035	C21H25NO4	[M + H]+	NMGKOLWJHJBERW	InChI=1S/C21H25NO4/c1-22-9-8-13-11-16(24-3)21(26-5)19-17(13)14(22)10-12-6-7-15(23-2)20(25-4)18(12)19/h6-7,11,14H,8-10H2,1-5H3	Corydine methyl ether	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)OC)OC	3.82368016	6454309;20556271;90473930	COCONUT:(CNP0169162);KNApSAcK:(28751);Natural Products:(UNPD183011);PubChem:(6454309 20556271 90473930);SuperNatural:(SN00288164);MeSH:(6454309);PubMed;KEGG Mine	8593113174	356.18656	266.76241743444257	1547_sirius_1587	1587
-7804	1	1	1	1	0.12923340480781959	-330.7642526949347	0.9999999999999999	117.94948593733969	C28H41NO4	[M + H]+	RKYFWPSOBJJQDL	InChI=1S/C28H41NO4/c1-4-29-24-13-10-12-22(19-24)11-8-6-5-7-9-14-25(30)21-26(31)17-15-23-16-18-27(32-2)28(20-23)33-3/h10,12-13,16,18-20,25,29-30H,4-9,11,14-15,17,21H2,1-3H3	null	CCNC1=CC=CC(=C1)CCCCCCCC(CC(=O)CCC2=CC(=C(C=C2)OC)OC)O	6.93593264	""	COCONUT:(CNP0422751);SuperNatural:(SN00174973)	3145728	456.31156	840.98	10428_sirius_11171	11171
-7805	1	1	1	1	0.12921532599939173	-377.66019628069114	0.9964824120603015	51.680860613688736	C26H37NO8	[M + H]+	KNUQGRSJUADXIR	InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31)	null	CC1C(CC(C(O1)OCCCCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.70000005	86289898	COCONUT:(CNP0125443);PubChem:(86289898);CHEBI:(79372)	2097186	492.25982	676.8012231445311	8068_sirius_8583	8583
-7806	1	5	1	5	0.12918034564399772	-415.21267592530836	0.027638190954773864	66.54904494838522	C26H17NO7	[M + H]+	MEWYNEXILYJUBC	InChI=1S/C26H17NO7/c1-15-22(32-14-16-6-8-18(9-7-16)27(30)31)11-10-19-20(13-24(28)34-25(15)19)21-12-17-4-2-3-5-23(17)33-26(21)29/h2-13H,14H2,1H3	8-methyl-7-[(4-nitrophenyl)methoxy]-4-(2-oxochromen-3-yl)chromen-2-one	CC1=C(C=CC2=C1OC(=O)C=C2C3=CC4=CC=CC=C4OC3=O)OCC5=CC=C(C=C5)[N+](=O)[O-]	4.69999981	1771278	COCONUT:(CNP0185676);PubChem:(1771278);SuperNatural:(SN00057594);ZINC bio:(ZINC02116636)	3153922	456.10834	313.8646875	2263_sirius_2322	2322
-7807	1	1	1	1	0.12916459843291814	-338.29098400365956	0.9999999999999999	56.28754986769273	C20H27NO7	[M + H]+	WMKIQPAVTRWYKZ	InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)	null	CC1C(CC(C(O1)OC(C)CCC=CC(=O)NC2=CC=C(C=C2)C(=O)O)O)O	1.29999995	71528943;78099903;86289660;90448378;118900241;132282379	COCONUT:(CNP0261422);PubChem:(71528943 78099903 86289660 90448378 118900241 132282379);CHEBI:(78834 139713)	2097186	394.18674	341.93918340444566	2647_sirius_2726	2726
-7808	1	1	1	2	0.12915458998885754	-262.17287414190207	0.7160804020100502	48.361066491528334	C11H20N6O4	[M + H]+	CZIICMOGUGPLQO	InChI=1S/C11H20N6O4/c1-8(12-18)10(14-20)16-4-3-5-17(7-6-16)11(15-21)9(2)13-19/h18-21H,3-7H2,1-2H3	null	CC(=NO)C(=NO)N1CCCN(CC1)C(=NO)C(=NO)C	0.100000001	135554473;136248815;136913299	PubChem:(135554473 136248815 136913299);PubChem class - safety and toxic	67108866	301.16279	186.77625	744_sirius_764	764
-7809	1	1	1	1	0.12913322919605028	-203.2640835697117	0.9999999999999999	70.31143501236035	C25H34O14	[M + H3N + H]+	JPYBMONFRHSCPI	InChI=1S/C25H34O14/c1-11(26)33-10-18-20(35-13(3)28)21(36-14(4)29)22(37-15(5)30)24(38-18)39-23-19-16(7-8-32-23)17(34-12(2)27)9-25(19,6)31/h7-8,16-24,31H,9-10H2,1-6H3	null	CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(CC3(C)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	-0.159060955	""	COCONUT:(CNP0232398);Natural Products:(UNPD4908);SuperNatural:(SN00385060)	3178496	576.22987	367.4955937719345	2983_sirius_3071	3071
-7810	1	1	1	1	0.1291134492798541	-184.18687289171206	0.9999999999999999	157.71989884402467	C19H30O11	[M + H3N + H]+	HUVIXLWRQSMCLN	InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3	Secologanin dimethyl acetal	COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC	-0.800000012	157140;14192587	COCONUT:(CNP0135753);KNApSAcK:(31339);Natural Products:(UNPD196719 UNPD228128);PubChem:(157140 14192587);SuperNatural:(SN00159908);PubMed	3178578	452.21312	320.005	2339_sirius_2407	2407
-7811	1	1	1	1	0.12909969834102283	-313.71564593493605	0.9999999999999999	29.972871701081345	C27H35NO5	[M + Na]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	476.24113	828.97439453125	10287_sirius_11023	11023
-7812	1	1	1	1	0.12908092483828731	-95.6423286023948	0.9999999999999999	160.3087919492407	C11H10O4	[M + H]+	IQMBSQBMNIILBR	InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3	3-Methoxy-4,5-methylenedioxycinnamaldehyde	COC1=CC(=CC2=C1OCO2)C=CC=O	1.60000002	5319472;53930048	COCONUT:(CNP0305244);HMDB:(35303);Natural Products:(UNPD62136 UNPD89375);PubChem:(5319472 53930048);SuperNatural:(SN00377261 SN00159264);PubChem class - bio and metabolites	19955722	207.06573	457.63206665039064	3993_sirius_4128	4128
-7813	1	1	1	1	0.1290268716759175	-582.5089674838124	0.9999999999999999	57.966939248605215	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.26946	895.53	11158_sirius_11949	11949
-7814	1	1	1	1	0.12896147794510668	-497.504579024857	0.9999999999999999	84.79430749656754	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33229	977.8423065185547	12435_sirius_13371	13371
-7815	1	1	1	1	0.12891541830876438	-154.16535742282386	0.9999999999999999	47.77439829068839	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.09762	964.6750000011546	12293_sirius_13209	13209
-7816	1	1	1	1	0.12891042939412337	-77.82230096856595	0.9999999999999999	111.34743685089097	C12H10O3	[M + H]+	YZBILXXOZFORFE	InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)	zlchem 1096	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)O	2.34148526	349181;3331103	NORMAN:(NS00027724);PubChem class - safety and toxic;PubChem:(349181 3331103);PubMed;ZINC bio:(ZINC00128920)	67379266	203.07052	578.284375	5978_sirius_6292	6292
-7817	1	1	1	1	0.1288857815046972	-208.71049977062526	0.9999999999999999	26.68067947146085	C15H19NO4	[M + Na]+	GROWANOZUCHFOI	InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17)	null	CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2	2.70000005	10492770	COCONUT:(CNP0288099);Natural Products:(UNPD157338);PubChem:(10492770);SuperNatural:(SN00226175)	3178498	300.12115	476.16985420227047	4218_sirius_4367	4367
-7818	1	1	1	1	0.12886148143750148	-83.42697135036612	0.9999999999999999	96.13181768400423	C15H24O9	[M + H3N + H]+	ZVOODMVYOVGCEI	InChI=1S/C15H24O9/c1-6-20-15-14(23-10(4)18)13(19-5)12(22-9(3)17)11(24-15)7-21-8(2)16/h11-15H,6-7H2,1-5H3	null	CCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC)OC(=O)C	-0.128602818	""	COCONUT:(CNP0149282);Natural Products:(UNPD48063);SuperNatural:(SN00312190)	3178496	366.17641	359.155	2868_sirius_2953	2953
-7819	1	1	1	3	0.12878419661591242	-676.5952231522793	0.9085427135678392	23.500685967099813	C38H48N2O7	[M + Na]+	JGXMTDDFGOABOH	InChI=1S/C38H48N2O7/c1-6-7-8-13-33(41)44-24-38-17-16-29(25(2)3)34(38)30(45-35(42)27-11-9-18-39-22-27)21-37(5)31(47-37)15-14-26(4)20-32(38)46-36(43)28-12-10-19-40-23-28/h9-12,18-20,22-23,30-32,34H,6-8,13-17,21,24H2,1-5H3	null	CCCCCC(=O)OCC12CCC(=C(C)C)C1C(CC3(C(O3)CCC(=CC2OC(=O)C4=CN=CC=C4)C)C)OC(=O)C5=CN=CC=C5	6.19999981	12111655;101341396	COCONUT:(CNP0273835);Natural Products:(UNPD116278);PubChem:(12111655 101341396);SuperNatural:(SN00346619)	3178498	667.33577	615.72875	6724_sirius_7103	7103
-7820	1	1	1	1	0.12875679563972695	-164.1107356350491	0.9964824120603015	42.452921426365066	C23H28O7	[M + K]+	QEOWRXLNUTZUNG	InChI=1S/C23H28O7/c1-15(25)28-13-19(9-17-4-6-20(26-2)22(10-17)27-3)18(12-24)8-16-5-7-21-23(11-16)30-14-29-21/h4-7,10-11,18-19,24H,8-9,12-14H2,1-3H3	null	CC(=O)OCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C=C2)OCO3)CO	4.00914669	""	COCONUT:(CNP0254234);Natural Products:(UNPD229723)	2129920	455.14718	638.4775	7244_sirius_7677	7677
-7821	1	1	1	1	0.12871627631201535	-345.7691899588061	0.9999999999999999	36.52567057030525	C26H39NO6	[M + H]+	YMVWBDKMTISHJU	InChI=1S/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-20(28)19(25)13-23(29)27-14-17-5-7-18(31-4)8-6-17/h5-8,19-22,24,28H,9-16H2,1-4H3,(H,27,29)	2-[8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(4-methoxyphenyl)methyl]acetamide	CC12CCC3C(C1CCC(C2CC(=O)NCC4=CC=C(C=C4)OC)O)(COC(O3)COC)C	2.70000005	5162209;11884939;11884940;44716961	PubChem:(5162209 11884939 11884940 44716961);COCONUT:(CNP0011944)	2097154	462.28575	775.859140625	9701_sirius_10380	10380
-7822	1	1	1	1	0.1286679337617866	-344.4812960820367	0.9994974874371858	50.247478214129934	C18H24N2O6S	[M + H]+	TUZCGQBULDQMTL	InChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)	4-hydroxy-1-[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid	CSCCC(C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCC2=CC=CC=C2	1.20000005	3527722;7082622;7082623;7082624;7082625;7082626;7082627;7082630;7082631;16398216	COCONUT:(CNP0047482 CNP0373050);PubChem:(3527722 7082622 7082623 7082624 7082625 7082626 7082627 7082630 7082631 16398216);SuperNatural:(SN00070014 SN00070016 SN00070013 SN00070015);ZINC bio:(ZINC04042886 ZINC04042890 ZINC04042893 ZINC04042898)	3153922	397.14363	297.9525	2014_sirius_2067	2067
-7823	1	2	1	2	0.12866792184726322	-82.8079703109852	0.029145728643216087	17.341084017344066	C6H14ClO3P	[M + H]+	GMDLEOVIACJWTD	InChI=1S/C6H14ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3	diethyl 2-chloroethylphosphonate	CCOP(=O)(CCCl)OCC	0.800000012	25250	PubChem:(25250);PubChem class - safety and toxic	67108866	201.04377	437.78	3707_sirius_3826	3826
-7824	1	1	1	1	0.1286513899069921	-153.51220479664002	0.9999999999999999	71.58629258181927	C19H26O3	[M + H]+	WZHSIDQBPQYZNL	InChI=1S/C19H26O3/c1-3-4-5-6-7-16-11-12-17(22-16)10-8-15-9-13-18(20)19(14-15)21-2/h9,11-14,20H,3-8,10H2,1-2H3	null	CCCCCCC1=CC=C(O1)CCC2=CC(=C(C=C2)O)OC	5.69999981	15929154	COCONUT:(CNP0287623);HMDB:(40927);Natural Products:(UNPD156861);PubChem:(15929154);SuperNatural:(SN00158129);PubChem class - bio and metabolites	19955722	303.19594	845.60375	10499_sirius_11242	11242
-7825	1	1	3	3	0.12864491023647343	-84.64461125159235	0.9999999999999999	70.72053159790222	C14H14O3	[M + H]+	RVGBVHRFUDKYMG	InChI=1S/C14H14O3/c1-9-5-4-6-11-12(9)7-10(16-2)8-13(11)14(15)17-3/h4-8H,1-3H3	ACMC-20mdea	CC1=C2C=C(C=C(C2=CC=C1)C(=O)OC)OC	3.4000001	13818742	COCONUT:(CNP0138946);Natural Products:(UNPD45607);PubChem:(13818742);SuperNatural:(SN00394230)	3178498	231.10193	513.095	4728_sirius_4921	4921
-7826	1	1	1	1	0.12863952090451375	-154.30881383272197	0.9999999999999999	48.16817378110994	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.09747	999.923544311534	12776_sirius_13778	13778
-7827	1	1	3	3	0.12862157071806113	-94.28424319290131	0.9999999999999999	116.34770154284986	C20H22O5	[M - H4O2 + H]+	IBWDIWJSTMGXPR	InChI=1S/C20H22O5/c1-13(6-14-2-4-17-19(8-14)24-11-22-17)16(10-21)7-15-3-5-18-20(9-15)25-12-23-18/h2-5,8-9,13,16,21H,6-7,10-12H2,1H3	null	CC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)CO	4.45997477	""	COCONUT:(CNP0205778);Natural Products:(UNPD198781)	2129920	307.13353	686.7978125	8232_sirius_8772	8772
-7828	1	1	3	3	0.12858132611675685	-124.50114806060844	0.9999999999999999	154.6435458809744	C18H14O4	[M + H]+	KTCOGEGNUCOCON	InChI=1S/C18H14O4/c1-10(19)15-14(20)9-8-13-17(21)16(11(2)22-18(13)15)12-6-4-3-5-7-12/h3-9,20H,1-2H3	Glyzarin	CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C(=O)C)C3=CC=CC=C3	3.4000001	44257206	COCONUT:(CNP0133365);HMDB:(29534);KNApSAcK:(9396);Natural Products:(UNPD146444);PubChem:(44257206);SuperNatural:(SN00358636);PubChem class - bio and metabolites	19955738	295.09703	571.5160360717773	5811_sirius_6104	6104
-7829	1	1	1	1	0.12857205251648918	-179.2520918336123	0.9603015075376885	10.397192309961024	C19H21NO5	[M + Na]+	SSOQYRTVEFFMIO	InChI=1S/C19H21NO5/c1-12(2)25-16-6-4-13(10-17(16)22-3)19(21)20-14-5-7-15-18(11-14)24-9-8-23-15/h4-7,10-12H,8-9H2,1-3H3,(H,20,21)	Ambcb7979883	CC(C)OC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C=C2)OCCO3)OC	3.20000005	2980923	PubChem:(2980923);PubMed;CHEBI:(123228)	98	366.13171	406.8345581054688	3398_sirius_3510	3510
-7830	1	1	1	4	0.12856763340107227	-303.6968376357769	0.7060301507537688	44.9507122616087	C23H25N3O4	[M + K]+	DTTSEINERQDLSD	InChI=1S/C23H25N3O4/c1-26-19-12-22(30-4)21(29-3)10-15(19)9-20(26)23(27)24-8-7-14-13-25-18-6-5-16(28-2)11-17(14)18/h5-6,9-13,25H,7-8H2,1-4H3,(H,24,27)	5,6-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methylindole-2-carboxamide	CN1C2=CC(=C(C=C2C=C1C(=O)NCCC3=CNC4=C3C=C(C=C4)OC)OC)OC	3.5999999	16408913	COCONUT:(CNP0393348);PubChem:(16408913);ZINC bio:(ZINC08764792)	2105346	446.14738	775.000431213379	9676_sirius_10347	10347
-7831	1	1	1	1	0.12855467764766837	-256.8871433315179	0.0	29.986444024456077	C13H22N2O4	[M + Na]+	NRCAWZFRHVDGMR	InChI=1S/C13H22N2O4/c1-4-6-10(3)11(8-15-12(16)17)9-19-13(18)14-7-5-2/h2,10-11,15H,4,6-9H2,1,3H3,(H,14,18)(H,16,17)	[3-methyl-2-(prop-2-ynylcarbamoyloxymethyl)hexyl]carbamic acid	CCCC(C)C(CNC(=O)O)COC(=O)NCC#C	2.0999999	212911	PubChem:(212911);PubChem class - safety and toxic	67108866	293.14736	567.9083447265625	5760_sirius_6046	6046
-7832	1	1	1	1	0.12846209558899668	-404.82708875182857	0.0	29.130746815465393	C25H33NO11	[M + H]+	MTAVTRZTGFLKSC	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3	Deacetylipecoside	COC(=O)C1=COC(C(C1CC2C3=CC(=C(C=C3CCN2)O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O	-0.300000012	441257;441259;5230518;25200454;25201999	PubChem:(441257 441259 5230518 25200454 25201999);CHEBI:(58091 58379 17286 18106);PubChem class - bio and metabolites;KEGG:(C07307 C07304);Plantcyc:(DEACETYLISOIPECOSIDE);PubMed;Biocyc:(DEACETYLISOIPECOSIDE DEACETYLIPECOSIDE)	16910690	524.2134	367.245	2980_sirius_3068	3068
-7833	1	1	1	1	0.12843981072489544	-100.85804729509735	0.9984924623115577	11.599122417020236	C28H46O3	[M + K]+	ARXHRTZAVQOQEU	InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3	Cerevisterin	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C	5.5999999	101733;5315784;5377283;6442779;6475147;6480639;10646318;10812564;12302764;12302765;12302766;10181133;23425814;25217393;45044061;45044063;45044498;49871056;57847790;67552366;71167644;70969228;78324966;71473705;91431970;102381449;125029991;125029992;125029993;125029994;125033291;125033292;125033293;125033294;132529454;129683575;129864154;129882114;129882443;129882450;129904591;137704607	COCONUT:(CNP0170129);Natural Products:(UNPD222997 UNPD38036 UNPD174457 UNPD131823 UNPD77745 UNPD183456 UNPD215894 UNPD216240 UNPD130509 UNPD159323 UNPD111569);PubChem:(101733 5315784 5377283 6442779 6475147 6480639 10646318 10812564 12302764 12302765 12302766 10181133 23425814 25217393 45044061 45044063 45044498 49871056 57847790 67552366 71167644 70969228 78324966 71473705 91431970 102381449 125029991 125029992 125029993 125029994 125033291 125033292 125033293 125033294 132529454 129683575 129864154 129882114 129882443 129882450 129904591 137704607);SuperNatural:(SN00400690 SN00372737 SN00355955 SN00323755 SN00272857 SN00164801 SN00269581 SN00161136);CHEBI:(68083);MeSH:(101733 5377283 10181133 12302764 137704607);PubMed;KEGG Mine	8593113190	469.30861	961.2085937500001	12202_sirius_13112	13112
-7834	1	3	1	3	0.12837714359224553	-217.76385381154287	0.6286432160804022	77.57686536289393	C12H22N2O4	[M + Na]+	OFXUPDJWFBSIGG	InChI=1S/C12H22N2O4/c1-8(2)10(13-6-15)5-18-12(17)11(9(3)4)14-7-16/h6-11H,5H2,1-4H3,(H,13,15)(H,14,16)	null	CC(C)C(COC(=O)C(C(C)C)NC=O)NC=O	1.60000002	101305698	COCONUT:(CNP0242681 CNP0357130);Natural Products:(UNPD194026);PubChem:(101305698);SuperNatural:(SN00376743)	3178498	281.14708	530.44125	5086_sirius_5305	5305
-7835	1	1	1	1	0.12834342173593263	-267.62351839395467	0.9999999999999999	53.55503292367431	C32H34N2O6	[M + H]+	IEIIDTPGDULIBF	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7	4.5	102480094	COCONUT:(CNP0216231);Natural Products:(UNPD212034 UNPD161167 UNPD109632);PubChem:(102480094);SuperNatural:(SN00354838 SN00300109)	3178498	543.24947	667.6324999999999	7753_sirius_8224	8224
-7836	1	2	1	2	0.12827259504152946	-381.37815973907004	0.1663316582914573	13.34538051991828	C27H41NO4	[M + Na]+	KKUHRHHCDFHCIB	InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	(2R)-3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	7.5999999	6709938;6710159;89824991	MeSH:(89824991);PubChem:(6709938 6710159 89824991);PubMed	70	466.29314	892.5425	11125_sirius_11911	11911
-7837	1	1	1	1	0.12826553434009919	-426.572849068572	0.9999999999999999	56.842926732603686	C30H41NO5	[M + H]+	YJDGJCFWFCVVSW	InChI=1S/C30H41NO5/c1-6-21-7-9-26(23-11-12-31-18-23)27(14-21)29(36-20(4)32)17-25(33)15-24(13-19(2)3)22-8-10-28(34)30(16-22)35-5/h8,10-12,16,18-19,21,24,26-27,29H,6-7,9,13-15,17H2,1-5H3/p+1	null	CCC1CCC(C(C1)C(CC(=O)CC(CC(C)C)C2=CC(=C(C=C2)O)OC)OC(=O)C)C3=C[CH+]N=C3	0.0	""	COCONUT:(CNP0022300);SuperNatural:(SN00175641)	3145728	496.30647	816.02953125	10134_sirius_10854	10854
-7838	1	1	1	1	0.12824557837138778	-140.91898504185994	0.9999999999999999	120.70959274304013	C15H30N2O	[M + H]+	RYYMATVCGPEENH	InChI=1S/C15H30N2O/c1-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(2)3/h4H,1,5-14H2,2-3H3,(H,16,18)	N-Dimethylaminoethyl-10-undecenamide	CN(C)CCNC(=O)CCCCCCCCC=C	3.70000005	97621	PubChem:(97621);PubChem class - safety and toxic	67108866	255.24217	806.711875	10022_sirius_10734	10734
-7839	1	1	1	1	0.12824261498565717	-224.28144205105528	0.9999999999999999	72.67272941313178	C26H26O15	[M + H]+	ZXUKPSMTZBNRCT	InChI=1S/C26H26O15/c27-10-5-11(28)16(23-19(33)17(31)13(30)7-38-23)22-15(10)12(29)6-14(40-22)8-1-3-9(4-2-8)39-26-21(35)18(32)20(34)24(41-26)25(36)37/h1-6,13,17-21,23-24,26-28,30-35H,7H2,(H,36,37)	null	C1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)O)O	-1.29999995	131833617	HMDB:(127253);PubChem:(131833617);PubChem class - bio and metabolites	16777226	579.1359	274.1975	1657_sirius_1699	1699
-7840	1	1	1	1	0.12822854928495334	-221.0958206990186	0.9999999999999999	94.25559915735099	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.0862	643.09	7348_sirius_7794	7794
-7841	1	1	2	2	0.12812067048288012	-67.27741564567206	0.9999999999999999	215.3082990795072	C15H20O5	[M - H2O + H]+	SCDDMRZFVFJIRF	InChI=1S/C15H20O5/c1-7-4-11-13(8(2)14(18)19-11)10(17)6-15(3)12(20-15)5-9(7)16/h4,9-13,16-17H,2,5-6H2,1,3H3	null	CC1=CC2C(C(CC3(C(O3)CC1O)C)O)C(=C)C(=O)O2	0.934641361	""	COCONUT:(CNP0306494);Natural Products:(UNPD70226);SuperNatural:(SN00257153);KEGG Mine	8593113088	263.12826	519.3030859375	4849_sirius_5052	5052
-7842	1	2	1	3	0.12811170282159326	-232.3495289000433	0.5115577889447236	27.261491816182986	C16H18N2O6S	[M + K]+	JAMKKHBARFOEDV	InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19)	Oprea1_559758	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2	0.899999976	2428192	PubChem:(2428192);PubMed;CHEBI:(109004)	98	405.05119	510.06624999999997	4661_sirius_4850	4850
-7843	1	2	1	2	0.1280854711901991	-234.2815741678151	0.9316582914572865	77.53771928833152	C19H27NO7	[M + Na]+	FKDPVQYTQVJUGD	InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3	null	CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C	0.899999976	12041879	COCONUT:(CNP0242115);Natural Products:(UNPD77644 UNPD195090);PubChem:(12041879);SuperNatural:(SN00317888 SN00254028);PubMed;KEGG Mine	8593113154	404.16856	439.265	3749_sirius_3869	3869
-7844	1	1	1	2	0.1280467142798259	-45.338728238360574	0.9457286432160804	21.15546639210332	C24H38O12	[M + Na]+	WGPMCTNBJPAHNW	InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3	null	CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C	-2.79999995	15747356;102003016;101620550;101993231;131750896	COCONUT:(CNP0422432);HMDB:(29773);Natural Products:(UNPD70598 UNPD79669 UNPD183440);PubChem:(15747356 102003016 101620550 101993231 131750896);SuperNatural:(SN00400383 SN00263604 SN00331000);PubChem class - bio and metabolites	19955722	541.22657	258.09109375	1423_sirius_1460	1460
-7845	1	1	2	2	0.12787243080995694	-136.58643032798338	0.9999999999999999	35.64117689360454	C13H18O3	[M + H]+	JJRYPZMXNLLZFH	InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3	Dehydrovomifoliol	CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C	0.5	688492;688494;439748;440265;5280662;101406420	HMDB:(36819);SuperNatural:(SN00036062 SN00036063);ZINC bio:(ZINC00057359 ZINC00057361);MeSH:(688492);PubMed;COCONUT:(CNP0276619);KNApSAcK:(29298);Natural Products:(UNPD147574 UNPD224932 UNPD7294);PubChem:(688492 688494 439748 440265 5280662 101406420);CHEBI:(4372 18429 49177);PubChem class - bio and metabolites;KEGG:(C04223 C02533);Biocyc:(--6-HYDROXY-3-OXO-ALPHA-IONONE)	19966334	223.13331	538.2950000000001	5253_sirius_5487	5487
-7846	1	1	1	1	0.12785244579107716	-39.05345811516176	0.9999999999999999	150.2913386319028	C20H32	[M + H]+	CIJBIDDWTJGAAD	InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3	null	CC1=CCCC(=CCC(CC(CC1)C(=C)C)C(=C)C)C	6.69999981	10516348;14192378;71439497;101316901	COCONUT:(CNP0310198);Natural Products:(UNPD109182 UNPD85257);PubChem:(10516348 14192378 71439497 101316901);SuperNatural:(SN00236934);MeSH:(101316901);PubMed	3178566	273.25785	949.0236692582071	11991_sirius_12880	12880
-7847	1	1	3	3	0.12776707436329796	-409.20745625986984	0.9999999999999999	31.6115743969424	C31H36N2O9	[M - H2O + H]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	563.24013	630.550390625	7056_sirius_7465	7465
-7848	1	1	1	1	0.12772156861044218	-344.7761771960419	0.9999999999999999	53.899237472367496	C18H28N2O5	[M + H]+	HTNBHBQKNGPBRB	InChI=1S/C18H28N2O5/c1-5-24-13(21)7-18(8-14(22)25-6-2)19-9-16(3)10-20(18)12-17(4,11-19)15(16)23/h5-12H2,1-4H3	Ambcb5728196	CCOC(=O)CC1(N2CC3(CN1CC(C2)(C3=O)C)C)CC(=O)OCC	0.5	1097622;6966521	COCONUT:(CNP0362755);PubChem:(1097622 6966521);SuperNatural:(SN00093178);ZINC bio:(ZINC19312955)	3153922	353.20751	318.2981640625	2321_sirius_2388	2388
-7849	1	1	1	1	0.12763091992050124	-87.98607126142943	0.9994974874371858	28.242289801683555	C20H24O6	[M + H]+	LJULVBFDTBKRMY	InChI=1S/C20H24O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,6,9-10,16-18,22H,3,5,7-8,11H2,1-2H3	null	CC=C(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)C=O	1.60000002	15694350;101606443;101630354	COCONUT:(CNP0173211);Natural Products:(UNPD125281 UNPD137472 UNPD140131 UNPD50150 UNPD185185);PubChem:(15694350 101606443 101630354);SuperNatural:(SN00329381 SN00340318 SN00317308 SN00226027 SN00289356)	3178498	361.16495	625.9499999999999	6962_sirius_7366	7366
-7850	1	1	1	1	0.1275702030121416	-99.70600634533928	0.9999999999999999	139.07313302752527	C15H22O2	[M + H]+	WNGWJVAIJTYKCV	InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3	null	CC1=CC(=O)C(CC1)C(=C)CC(=O)CC(C)C	2.79999995	9991635;10354018	COCONUT:(CNP0326135);KNApSAcK:(16695);Natural Products:(UNPD99726 UNPD89085);PubChem:(9991635 10354018);SuperNatural:(SN00330800)	3178514	235.16954	711.8503125	8723_sirius_9305	9305
-7851	1	1	1	1	0.12753647750251199	-212.89449652834168	0.9999999999999999	99.4721849086306	C17H21NO2	[M + H]+	UQCOOEPEBSXJDB	InChI=1S/C17H21NO2/c1-12-5-6-13(2)16(9-12)18-11-14-7-8-15(19-3)10-17(14)20-4/h5-10,18H,11H2,1-4H3	Oprea1_648815	CC1=CC(=C(C=C1)C)NCC2=C(C=C(C=C2)OC)OC	4.0999999	775191	PubChem:(775191);CHEBI:(125659)	34	272.16492	522.7497021484376	4914_sirius_5120	5120
-7852	1	1	1	1	0.12742595039926066	-154.2698151274649	0.9999999999999999	46.44291693402086	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.09741	950.1309305815405	12023_sirius_12915	12915
-7853	1	1	3	3	0.12741356924406524	-52.17315242427452	0.9999999999999999	180.62733335288448	C15H18O3	[M + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	247.13329	300.28488281250003	2055_sirius_2110	2110
-7854	1	1	1	1	0.1273974380102714	-97.10822665209986	0.9999999999999999	52.7877574322713	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.0705	663.7366244618197	7670_sirius_8133	8133
-7855	1	1	1	1	0.12733857720313227	-422.70786879223255	0.9999999999999999	105.72786281249721	C26H37NO8	[M + H]+	QHLYWGFFZVVDPY	InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31)	null	CC1C(CC(C(O1)OC(C)CCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.5999999	86289889	COCONUT:(CNP0083082);PubChem:(86289889);CHEBI:(79354)	2097186	492.25958	664.51392578125	7673_sirius_8136	8136
-7856	1	1	1	1	0.127299768977963	-117.34507860234815	0.9999999999999999	77.56953098922547	C16H14O5	[M + H]+	HVULMIKUBSLJMI	InChI=1S/C16H14O5/c1-21-16-9-10(17)5-6-12(16)15(20)8-7-11-13(18)3-2-4-14(11)19/h2-9,17-19H,1H3	null	COC1=C(C=CC(=C1)O)C(=O)C=CC2=C(C=CC=C2O)O	2.47728801	""	COCONUT:(CNP0331722);Natural Products:(UNPD96767);SuperNatural:(SN00314883)	3178496	287.09182	712.78296875	8761_sirius_9346	9346
-7857	1	2	1	1	0.1272860474201741	-346.2464027959055	0.9999999999999999	29.776718362371305	C38H42N2O6	[M + Na]+	KASRWHCPBUYVDP	InChI=1S/C38H42N2O6/c1-39-16-14-28-29-22-33(37(44-6)35(28)42-4)45-26-11-7-10-24(17-26)20-31-34-25(13-15-40(31)2)21-32(41-3)36(43-5)38(34)46-27-12-8-9-23(18-27)19-30(29)39/h7-12,17-18,21-22,30-31H,13-16,19-20H2,1-6H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=CC=C4)OC5=C(C(=C6CCN(C(C6=C5)CC7=CC(=CC=C7)O3)C)OC)OC)OC)OC	7.63933611	""	COCONUT:(CNP0358580)	2097152	645.29416	754.24921875	9428_sirius_10083	10083
-7858	1	1	1	1	0.12726679689226045	-276.0936474754945	0.9999999999999999	96.5648327671267	C12H20N2O3	[M + H]+	ZIOVKDDTXNWBNJ	InChI=1S/C12H20N2O3/c1-4-6-7-14-11(16)9(8(3)5-2)10(15)13-12(14)17/h8-9H,4-7H2,1-3H3,(H,13,15,17)	1-Butyl-5-sec-butylbarbituric acid	CCCCN1C(=O)C(C(=O)NC1=O)C(C)CC	2.20000005	49171	PubChem:(49171);PubChem class - safety and toxic	67108866	241.15503	75.38437366582434	476_sirius_486	486
-7859	1	1	1	1	0.12724748934685315	-58.40484417439769	0.9999999999999999	52.96311504124844	C18H37NO3	[M + H]+	CQKNELOTFUSOTP	InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3	4-hydroxy-8-sphingenine	CCCCCCCCCC=CCCCC(C(C(CO)N)O)O	3.70000005	11174511;14757418;14757419;25203815;57184518;71356533;86290044;91819912;101214579;102209901;102397042	COCONUT:(CNP0104894);HMDB:(38057);Natural Products:(UNPD67326 UNPD142582 UNPD107172);PubChem:(11174511 14757418 14757419 25203815 57184518 71356533 86290044 91819912 101214579 102209901 102397042);SuperNatural:(SN00346326 SN00383138 SN00274633);CHEBI:(83175 20386);PubChem class - bio and metabolites;MeSH:(14757418);Plantcyc:(CPD-10693);PubMed;Biocyc:(CPD-10693 CPD-17588)	20088942	316.28529	640.3700256347656	7281_sirius_7719	7719
-7860	1	2	1	3	0.12719814410509375	-452.8122017765744	0.14321608040201006	33.13940361087948	C15H21N7O5	[M + H]+	YNKCTZQHSHSLNN	InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)	(6Z)-2,5-diamino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(=CC(CCC(C(=O)O)N)N)O3)O)O)N	-5.4000001	6438632;14208445;10452303;44123444;60210984;101982305	COCONUT:(CNP0145761);Natural Products:(UNPD32109 UNPD214173);PubChem:(6438632 14208445 10452303 44123444 60210984 101982305);SuperNatural:(SN00365361);PubChem class - bio and metabolites;MeSH:(6438632 44123444 101982305);PubMed;Biocyc:(CPD0-1631)	19957830	380.16913	533.2049999999999	5142_sirius_5366	5366
-7861	1	1	1	1	0.12712120972432167	-210.23524794759237	0.9989949748743717	28.534295818873293	C20H23NO4	[M + Na]+	BMCZTYDZHNTKPR	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3	Corypalmine	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC	2.9000001	185605;12304090;11186895;21115137	COCONUT:(CNP0293016);KNApSAcK:(26149);Natural Products:(UNPD162571 UNPD59973);PubChem:(185605 12304090 11186895 21115137);SuperNatural:(SN00371120 SN00159819);MeSH:(185605 11186895 12304090);PubMed;Biocyc:(CPD-21985);KEGG Mine	8593115222	364.1521	264.1227136541909	1514_sirius_1552	1552
-7862	1	1	1	1	0.12710764327595542	-251.0435508235007	0.9999999999999999	63.39144548345423	C24H32O11	[M + H3N + H]+	MUSIFZWMEZQSMO	InChI=1S/C24H32O11/c1-32-17-9-12(3-5-15(17)27)14(7-8-25)23(13-4-6-16(28)18(10-13)33-2)35-24-22(31)21(30)20(29)19(11-26)34-24/h3-6,9-10,14,19-31H,7-8,11H2,1-2H3	null	COC1=C(C=CC(=C1)C(CCO)C(C2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	0.100000001	10648928;10767565	COCONUT:(CNP0185266);Natural Products:(UNPD90090 UNPD46538);PubChem:(10648928 10767565);SuperNatural:(SN00316897)	3178498	514.22895	434.3485916137695	3654_sirius_3772	3772
-7863	1	1	1	1	0.12706403550179426	-199.44115112570742	0.9999999999999999	46.94179481224138	C19H23NO6	[M + H]+	JPPKPDUGZLBDJJ	InChI=1S/C19H23NO6/c1-12-13(2)19(24)26-16-10-14(7-8-15(12)16)25-11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)	6-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)NCCCCCC(=O)O)C	2.0999999	1792984;1792985	COCONUT:(CNP0272052 CNP0344756);PubChem:(1792984 1792985);SuperNatural:(SN00060897);ZINC bio:(ZINC02137529)	3153922	362.16042	270.73875	1602_sirius_1643	1643
-7864	1	4	1	4	0.1270529774819609	-431.9445398904168	0.01507537688442211	25.265697040531155	C33H46N6O7	[M + K]+	UZOLEYGIZGZREX	InChI=1S/C33H46N6O7/c1-7-17(6)27-31(43)37-26(16(4)5)30(42)36-23(33(45)46)13-19-14-34-22-12-18(8-9-20(19)22)25(15(2)3)28(32(44)38-27)39-29(41)21-10-11-24(40)35-21/h8-9,12,14-17,21,23,25-28,34H,7,10-11,13H2,1-6H3,(H,35,40)(H,36,42)(H,37,43)(H,38,44)(H,39,41)(H,45,46)	stephanotic acid	CCC(C)C1C(=O)NC(C(=O)NC(CC2=CNC3=C2C=CC(=C3)C(C(C(=O)N1)NC(=O)C4CCC(=O)N4)C(C)C)C(=O)O)C(C)C	3.0	10604142;10054890;44583708;101027658	COCONUT:(CNP0211283);KNApSAcK:(47098);Natural Products:(UNPD129687);PubChem:(10604142 10054890 44583708 101027658);MeSH:(44583708 101027658);PubMed	2130006	677.30734	579.7825	6012_sirius_6331	6331
-7865	1	1	1	1	0.12704198198367947	-115.00928106296153	0.9999999999999999	84.56397435340499	C19H18O4	[M + H]+	SQEKGAVAEOAXJU	InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3	[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate	COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC=CC=C2)O	3.88841844	5316043;11978003;73159724;129628942	COCONUT:(CNP0253950);Natural Products:(UNPD133292 UNPD54685);PubChem:(5316043 11978003 73159724 129628942);SuperNatural:(SN00159374 SN00357346 SN00160113)	3178498	311.12859	360.9765625	2901_sirius_2986	2986
-7866	1	1	2	2	0.1270342990027552	-15.328163910858656	0.9999999999999999	64.20780246054521	C27H30O16	[M + H]+	QQBFHNKJGBCSLG	InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2	Flavocannabiside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	-1.70000005	14427450;21721996;44257930;44257952;92131312;99647917;97301495;101879259;102594479;122173221;125181754;125181755;125181756;125181757;138107468;138392127	COCONUT:(CNP0267432);KNApSAcK:(6200);Natural Products:(UNPD210748 UNPD99422 UNPD173407);PubChem:(14427450 21721996 44257930 44257952 92131312 99647917 97301495 101879259 102594479 122173221 125181754 125181755 125181756 125181757 138107468 138392127);SuperNatural:(SN00329730);KEGG Mine	8593113106	611.16169	237.5675	1213_sirius_1244	1244
-7867	1	1	1	7	0.1270142746162318	-421.55428181308554	0.8145728643216081	34.85635420645789	C37H47N3O7	[M + H]+	QRTAICOFOHHOKD	InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)	Benzyl 9-benzyl-6-((benzyloxy)methyl)-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oate	CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)OC(C)(C)C	6.0999999	382711	PubChem:(382711);COCONUT:(CNP0100758)	2097154	646.34879	674.8821875000001	7998_sirius_8503	8503
-7868	1	1	1	1	0.12700839051540677	-374.4955039972624	0.9999999999999999	46.067878244841374	C26H39NO4	[M + Na]+	FGQLARCWVTZUQM	InChI=1S/C26H39NO4/c1-8-14(3)21-23(29)26(24(30)27(21)7)16(5)25(6,31)18-10-9-17-12-13(2)11-15(4)19(17)20(18)22(26)28/h9-10,13-21,31H,8,11-12H2,1-7H3	(1S,2S,4aS,4bR,5R,7S,8aR,10aS)-5''-butan-2-yl-1-hydroxy-1,1'',2,5,7-pentamethylspiro[4a,4b,5,6,7,8,8a,10a-octahydro-2H-phenanthrene-3,3''-pyrrolidine]-2'',4,4''-trione	CCC(C)C1C(=O)C2(C(C(C3C=CC4CC(CC(C4C3C2=O)C)C)(C)O)C)C(=O)N1C	4.5999999	11568151;11201229;42618514;44631661	MeSH:(11201229);PubChem:(11568151 11201229 42618514 44631661);PubMed	70	452.27754	867.9799072265625	10808_sirius_11579	11579
-7869	1	2	1	1	0.1269885392309262	-154.1833662941558	0.9999999999999999	112.81546489777821	C18H35NO8	[M + H]+	ULFDDCMLZXCULT	InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3	null	CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O	-0.100000001	23722945	PubChem:(23722945);PubChem class - bio and metabolites	16777218	394.24428	275.1940625	1670_sirius_1712	1712
-7870	1	1	1	1	0.12694617863273694	-194.9818147884815	0.9999999999999999	25.43734469437409	C20H21NO4	[M + H]+	PIHFLCZIKJMZFE	InChI=1S/C20H21NO4/c1-12-15-11-20(25-5)19(24-4)10-14(15)8-16(21-12)13-6-7-17(22-2)18(9-13)23-3/h6-11H,1-5H3	Oprea1_087789	CC1=NC(=CC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC	4.0	767418	COCONUT:(CNP0255770);PubChem:(767418);SuperNatural:(SN00044378);ZINC bio:(ZINC00245186)	3153922	340.15458	595.0775	6316_sirius_6660	6660
-7871	1	1	1	1	0.12693884393747537	-146.79675971772784	0.9999999999999999	165.08665629972626	C13H12O2	[M + H]+	UWZLZRMWZHMWKH	InChI=1S/C13H12O2/c1-2-15-13(14)12-9-8-10-6-4-3-5-7-11(10)12/h3-9H,2H2,1H3	1-Azulenecarboxylic acid, ethyl ester	CCOC(=O)C1=C2C=CC=CC=C2C=C1	3.19531918	12947893	COCONUT:(CNP0151651);PubChem:(12947893);SuperNatural:(SN00135757);PubMed;ZINC bio:(ZINC39347314)	3153986	201.09137	676.6299999999999	8062_sirius_8576	8576
-7872	1	1	1	1	0.1269364369029156	-64.2108149845891	0.9999999999999999	43.499542085072534	C20H24O6	[M - H2O + H]+	ZKZSLTBRRQHKHZ	InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3	null	COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)O)O)O	2.4000001	102048856;129851377	COCONUT:(CNP0094522);PubChem:(102048856 129851377);SuperNatural:(SN00163342);KEGG Mine	8593080322	343.15436	454.24	3950_sirius_4083	4083
-7873	1	1	1	2	0.12691010423709842	-223.0675614695937	0.9502512562814072	7.843132323831707	C22H27NO3	[M + Na]+	JMDGXXMPYPRWFP	InChI=1S/C22H27NO3/c1-15-11-18-5-4-6-19(18)14-17(15)9-10-23-22(24)13-16-7-8-20(25-2)21(12-16)26-3/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,23,24)	N-(2-(2,3-Dihydro-6-methyl-1H-inden-5-yl)ethyl)-3,4-dimethoxybenzeneacetamide	CC1=CC2=C(CCC2)C=C1CCNC(=O)CC3=CC(=C(C=C3)OC)OC	4.19999981	3051196	PubChem:(3051196);PubChem class - safety and toxic	67108866	376.18878	775.6547760009767	9694_sirius_10371	10371
-7874	1	1	1	1	0.12690637298259988	-347.49891408385076	0.009045226130653268	74.42800071435661	C36H42O12	[M + H]+	LTKFRSMUWVVVFQ	InChI=1S/C36H42O12/c1-17(2)6-10-21-26(38)15-13-24-28(40)23(11-8-19(5)25(37)14-7-18(3)4)33(47-32(21)24)22-12-9-20(16-27(22)39)46-36-31(43)29(41)30(42)34(48-36)35(44)45/h6-9,12-13,15-16,25,29-31,34,36-39,41-43H,10-11,14H2,1-5H3,(H,44,45)	null	CC(=CCC1=C(C=CC2=C1OC(=C(C2=O)CC=C(C)C(CC=C(C)C)O)C3=C(C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)C	5.19999981	131835915	PubChem:(131835915);HMDB:(129677)	10	667.27679	915.875	11448_sirius_12276	12276
-7875	1	2	1	1	0.12690496177260388	-64.27782655121942	0.9999999999999999	76.71535478970664	C21H36O11	[M + H]+	GYCCKIFAOQLGEO	InChI=1S/C21H36O11/c1-4-20(3,27)7-5-6-12(2)8-29-18-16(25)15(24)14(23)13(32-18)9-30-19-17(26)21(28,10-22)11-31-19/h4,6,13-19,22-28H,1,5,7-11H2,2-3H3	null	CC(=CCCC(C)(C=C)O)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O	-1.89999998	73293761;102143059	COCONUT:(CNP0147450);Natural Products:(UNPD230398 UNPD68423);PubChem:(73293761 102143059);SuperNatural:(SN00400178)	3178498	465.23392	260.10249999999996	1439_sirius_1477	1477
-7876	1	1	1	1	0.1268844180557481	-347.13801484752224	0.9999999999999999	93.13987209017813	C34H44O8	[M + H3N + H]+	KBXOCBVKFIYVKH	InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3	null	CCCCCCCC(=O)OC12C(CC3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)OC(=O)C5=CC=CC=C5	4.5	46886774	COCONUT:(CNP0079673);PubChem:(46886774);PubMed	2097218	598.33911	934.80375	11772_sirius_12632	12632
-7877	1	1	1	1	0.12688420352283297	-513.6528808172048	0.9999999999999999	137.55099311066255	C35H51NO8	[M + H]+	HXZAFGYAYJPNHM	InChI=1S/C35H51NO8/c1-19(2)20-5-6-24-26(39)7-10-31(17-37)27-8-9-30(3)32(18-38)22(12-21(16-36-4)29-25(32)13-28(40)44-29)15-34(30,42)33(27,41)14-23(11-20)35(24,31)43/h12-13,17,19-20,22-24,26-27,29,36,38-39,41-43H,5-11,14-16,18H2,1-4H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)CC4(C3CCC5(C4(CC6C5(C7=CC(=O)OC7C(=C6)C[NH2+]C)CO)O)C)O)O)C=O)O	0.0	""	COCONUT:(CNP0062953 CNP0094932);SuperNatural:(SN00168864)	3145728	614.36936	951.3775	12043_sirius_12935	12935
-7878	1	1	1	1	0.12685694467452754	-290.8834025896507	0.9984924623115576	28.022015823693664	C15H20N6O3	[M + H]+	LWQQCBGHLAHEPF	InChI=1S/C15H20N6O3/c22-13-11(2-1-3-19-13)20-14(23)12-8-21(5-4-18-12)15(24)10-6-16-9-17-7-10/h6-7,9,11-12,18H,1-5,8H2,(H,19,22)(H,20,23)	null	C1CC(C(=O)NC1)NC(=O)C2CN(CCN2)C(=O)C3=CN=CN=C3	-1.70000005	9423871;9423872	COCONUT:(CNP0199932);PubChem:(9423871 9423872);SuperNatural:(SN00035535);ZINC bio:(ZINC67902445)	3153922	333.16776	304.68283203125	2141_sirius_2198	2198
-7879	1	1	1	1	0.1268532218988048	-275.2557419662047	0.6809045226130653	7.401623727081746	C26H33N5O2	[M + H]+	SBUNXBLZIOYWBK	InChI=1S/C26H33N5O2/c1-5-7-16-30(17-8-6-2)25-27-23-22(24(32)29(4)26(33)28(23)3)31(25)18-20-14-11-13-19-12-9-10-15-21(19)20/h9-15H,5-8,16-18H2,1-4H3	8-(dibutylamino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione	CCCCN(CCCC)C1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C	5.4000001	4587864	PubChem:(4587864);PubChem class - safety and toxic	67108866	448.27046	821.77859375	10208_sirius_10938	10938
-7880	1	1	1	1	0.1268390099969777	-518.2355926453984	0.7015075376884423	31.39806715609687	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41136	948.775380859375	11993_sirius_12882	12882
-7881	1	1	1	1	0.1268369553324608	-16.57881204752188	0.9999999999999999	45.484823852202624	C27H30O15	[M + Na]+	FYTOTHFWELWOCG	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2	Flavosativaside	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-1.39999998	5280641;14427440;44257704;44257714;46931103;95224198;95224199;95224200;95224201;101740946;124903475;124903476;124462722;124462723	SuperNatural:(SN00040188 SN00397785 SN00303934 SN00040190 SN00040191 SN00040189 SN00317661);ZINC bio:(ZINC67910776 ZINC67910778 ZINC67910780 ZINC67910783);additional;Plantcyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE);COCONUT:(CNP0177349);KNApSAcK:(6392);Natural Products:(UNPD98614 UNPD66995 UNPD122657);PubChem:(5280641 14427440 44257704 44257714 46931103 95224198 95224199 95224200 95224201 101740946 124903475 124903476 124462722 124462723);CHEBI:(57842 16631);PubChem class - bio and metabolites;KEGG:(C04024);Training Set;Biocyc:(VITEXIN-2-O-BETA-D-GLUCOSIDE)	20638002	617.14788	282.4940625	1755_sirius_1801	1801
-7882	1	1	1	1	0.12680769296884206	-252.3280973792603	0.9999999999999999	76.14827793335792	C30H22O12	[M + H]+	UDZXORIZWAAQIJ	InChI=1S/C30H22O12/c31-13-7-19(35)23-21(9-13)41-29(27(39)25(23)37)11-1-3-17(33)15(5-11)16-6-12(2-4-18(16)34)30-28(40)26(38)24-20(36)8-14(32)10-22(24)42-30/h1-10,27-36,39-40H	null	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C4=C(C=CC(=C4)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	3.4000001	101632343	COCONUT:(CNP0283028);KNApSAcK:(6531);Natural Products:(UNPD183085 UNPD7749);PubChem:(101632343);SuperNatural:(SN00279829 SN00333492)	3178514	575.12004	196.01125000000002	809_sirius_829	829
-7883	1	2	1	4	0.12677326671573955	-566.3140768398473	0.04572864321608041	47.5793907853432	C14H27N5O6S	[M + K]+	XFCYYJXXVJOJMH	InChI=1S/C14H27N5O6S/c15-5-9-18-6-1-2-10(3-7-18)16-14(22)19-8-4-11(12(19)13(20)21)17-26(23,24)25/h10-12,17H,1-9,15H2,(H,16,22)(H,20,21)(H,23,24,25)	[(2s,3r)-1-{[(4s)-1-(2-Aminoethyl)azepan-4-Yl]carbamoyl}-2-Formylpyrrolidin-3-Yl]sulfamic Acid	C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=O)O	-6.0	53245722	PubChem:(53245722);PubChem class - bio and metabolites	16777218	432.13202	720.4121484375	8911_sirius_9512	9512
-7884	1	4	1	1	0.1267346213266274	-477.65062630285007	0.9994974874371859	35.21323348345632	C32H43N5O5	[M + Na]+	PBUNVLRHZGSROC	InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)	Dihydroergocriptine	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	3.0999999	522609;114948;159730;12899069;12899071;12899077;23844145;23874515;44124460;44272237;57074804;93473064;93473065;93473066;93473067;100925708;122130144;124524806;124774847;124774848;124774849;130359941	NORMAN:(NS00008222);COCONUT:(CNP0074766);PubChem:(522609 114948 159730 12899069 12899071 12899077 23844145 23874515 44124460 44272237 57074804 93473064 93473065 93473066 93473067 100925708 122130144 124524806 124774847 124774848 124774849 130359941);CHEBI:(59919);additional;PubChem class - bio and metabolites;MeSH:(114948 522609 12899069);PubMed	19660902	600.31462	722.38875	8940_sirius_9545	9545
-7885	1	1	1	1	0.1266682810096018	-153.0664809857829	0.9999999999999999	144.47101205665155	C21H22O4	[M + H]+	WBDNTJSRHDSPSR	InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3	Licochalcone C	CC(=CCC1=C(C=CC(=C1OC)C=CC(=O)C2=CC=C(C=C2)O)O)C	4.9000001	9840805;54421517	COCONUT:(CNP0191436);KNApSAcK:(7056);Natural Products:(UNPD115764);PubChem:(9840805 54421517);SuperNatural:(SN00370294);MeSH:(9840805);Training Set;PubMed	3194966	339.15937	671.4368334960938	7926_sirius_8420	8420
-7886	1	1	3	3	0.1266446900019858	-39.95471603944996	0.9999999999999999	116.39485531466636	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17979	473.092265625	4192_sirius_4341	4341
-7887	1	1	1	1	0.12661325176023056	-312.6026583058244	0.9999999999999999	71.4578337456255	C29H30O7	[M + H]+	ONONBUNYLFASFU	InChI=1S/C29H30O7/c1-11(2)20-15-7-13(5)22(25(32)16(15)9-19(31)27(20)34)23-14(6)8-17-21(12(3)4)29(36)26(33)18(10-30)24(17)28(23)35/h7-12,31-36H,1-6H3	Mono-aldehyde gossypol	CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O)O)O)C(C)C	6.9000001	195071	MeSH:(195071);PubChem:(195071);PubMed;KEGG Mine	8589934662	491.20664	573.7137878417968	5869_sirius_6166	6166
-7888	1	1	3	3	0.1265883982128466	-84.41568507324762	0.9999999999999999	44.65656208008763	C15H13NO5	[M + H]+	CMFFISYKULRPFB	InChI=1S/C15H13NO5/c1-21-9-6-7-10(15(19)20)12(8-9)16-14(18)11-4-2-3-5-13(11)17/h2-8,17H,1H3,(H,16,18)(H,19,20)	2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoic acid	COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2O	3.0	179711	COCONUT:(CNP0421858);Natural Products:(UNPD39990);PubChem:(179711);SuperNatural:(SN00279917);KEGG Mine	8593113090	288.08742	170.32808203245588	664_sirius_681	681
-7889	1	1	1	1	0.12658369131469216	-255.02979465704078	0.9969849246231155	32.62447516413639	C19H27NO10	[M + H]+	KACVHHBXBVTKMS	InChI=1S/C19H27NO10/c1-8(2)5-13(22)28-11-6-10(9(3-4-20)14(23)15(11)24)29-19-18(27)17(26)16(25)12(7-21)30-19/h3,5,10-12,14-19,21,23-27H,6-7H2,1-2H3	null	CC(=CC(=O)OC1CC(C(=CC#N)C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C	-2.29999995	10071288;101664405	COCONUT:(CNP0329406);Natural Products:(UNPD93514);PubChem:(10071288 101664405)	2129922	430.17158	239.42082031249998	1224_sirius_1256	1256
-7890	1	12	1	3	0.1265645786274434	-500.47297431917355	0.7728643216080403	25.33145783137427	C35H45N3O6	[M + Na]+	FAHOFSAGQIFZJZ	InChI=1S/C35H45N3O6/c1-7-19(2)32(35(41)36-18-24-15-21-8-9-22(24)14-21)38-28-13-11-25-26(17-29(28)40)27(37-20(3)39)12-10-23-16-30(42-4)33(43-5)34(44-6)31(23)25/h8-9,11,13,16-17,19,21-22,24,27,32H,7,10,12,14-15,18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)	null	CCC(C)C(C(=O)NCC1CC2CC1C=C2)NC3=CC=C4C(=CC3=O)C(CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C	4.71096087	75491736;98885248;98885249;98885250;99983373;99983376	PubChem:(75491736 98885248 98885249 98885250 99983373 99983376);COCONUT:(CNP0417448)	2097154	626.32129	682.9225000000001	8164_sirius_8689	8689
-7891	1	1	1	1	0.1265170007938148	-131.08977040797177	0.9999999999999999	66.00370312746743	C15H8O7	[M + H]+	ZJXVNNSMRGTDBI	InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	Emodic acid	C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O	1.89999998	361510	COCONUT:(CNP0138605 CNP0388349);Natural Products:(UNPD109351);PubChem:(361510);SuperNatural:(SN00006163 SN00354930);CHEBI:(93655);ZINC bio:(ZINC03977762);additional;Training Set;PubMed;KEGG Mine	8593662050	301.0349	263.87375000000003	1499_sirius_1537	1537
-7892	1	1	1	1	0.12651554191672942	-636.3593203246073	0.9999999999999999	80.90421958587534	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27569	659.7483848381042	7600_sirius_8055	8055
-7893	1	1	1	1	0.12647059749380674	-270.8643605554907	0.9999999999999999	58.17425409661201	C18H26N2O6	[M + H]+	RWQCKACYKKSOKK	InChI=1S/C18H26N2O6/c1-18(2,3)26-16(23)19-11-7-10-14(15(21)22)20-17(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)	Z-Ndelta-Boc-L-ornithine	CC(C)(C)OC(=O)NCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1	2.5	333627;7350733;7350734;7350735;7350736	PubChem:(333627 7350733 7350734 7350735 7350736);COCONUT:(CNP0422694)	2097154	367.18683	440.29774116516114	3773_sirius_3893	3893
-7894	1	1	1	1	0.1264690609386975	-227.11162433150528	0.9999999999999999	19.052927880173165	C29H28O7	[M + Na]+	SVQMNDKDWKIRAF	InChI=1S/C29H28O7/c1-17(2)15-35-21-10-6-18(7-11-21)23(14-26(32)34-3)27-25(31)13-12-22-28(33)24(16-36-29(22)27)19-4-8-20(30)9-5-19/h4-13,16-17,23,30-31H,14-15H2,1-3H3	null	CC(C)COC1=CC=C(C=C1)C(CC(=O)OC)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O	5.30000019	71826701;97424436;97424437	PubChem:(71826701 97424436 97424437);COCONUT:(CNP0401973)	2097154	511.17322	675.495	8013_sirius_8520	8520
-7895	1	1	2	2	0.12644349453735096	-50.19852860805013	0.9999999999999999	135.01728376683536	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18088	734.1413330078126	9139_sirius_9764	9764
-7896	1	1	1	1	0.1264434940616279	-406.23132903508235	0.993969849246231	82.21842337802036	C27H39NO7	[M + H]+	XKGDMUIDORFBTK	InChI=1S/C27H39NO7/c1-19-10-6-4-8-12-24(35-27(28)33)23(31)15-14-22(30)11-7-5-9-13-26(32)34-25(17-19)21(3)16-20(2)18-29/h4,6,9-10,13-16,18,21-25,30-31H,5,7-8,11-12,17H2,1-3H3,(H2,28,33)	Palmerolide E	CC1=CC=CCCC(C(C=CC(CCCC=CC(=O)OC(C1)C(C)C=C(C)C=O)O)O)OC(=O)N	3.4000001	11191020;53343091	COCONUT:(CNP0223999);Natural Products:(UNPD159076);PubChem:(11191020 53343091);SuperNatural:(SN00356618);PubMed	3178562	490.28025	340.53812500000004	2623_sirius_2702	2702
-7897	1	1	1	10	0.12641062647433066	-437.91335913655325	0.25678391959798996	29.467254792160062	C35H34N4O6	[M + H]+	IZBYDOOBUBUMPF	InChI=1S/C35H34N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)	null	CC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)CCC(=O)O)C(=C3C)C=C)CCC(=O)O	4.99659014	""	COCONUT:(CNP0046071)	2097152	607.25609	937.96	11838_sirius_12708	12708
-7898	1	1	1	1	0.12640426034829835	-238.6484912697288	0.9999999999999999	145.8234144028899	C10H19N2O3	[M + H]+	FCTFGDVLBOGMPH	InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)	4-amino-1-	CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C	-2.29999995	167486	MeSH:(167486);PubChem class - safety and toxic;PubChem:(167486);PubMed;CHEBI:(33228)	67108966	216.14691	697.58	8416_sirius_8974	8974
-7899	1	1	3	3	0.12635548635946114	-447.00892261313334	0.9999999999999999	85.01990629408743	C40H48N2O8	[M - H4O2 + H]+	XPQNQPHURBPSGP	InChI=1S/C40H48N2O8/c1-41-15-13-27-22-34(45-4)36-24-30(27)33(48-18-17-43)20-25-7-10-29(11-8-25)49-35-21-26(9-12-32(35)44-3)19-31-38-28(14-16-42(31)2)23-37(46-5)39(47-6)40(38)50-36/h7-12,21-24,31,33,41,43H,13-20H2,1-6H3	null	CNCCC1=CC(=C2C=C1C(CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=C(O2)C(=C(C=C6CCN5C)OC)OC)OC)OCCO)OC	7.04893684	""	COCONUT:(CNP0298349);Natural Products:(UNPD54148);SuperNatural:(SN00313333)	3178496	649.32817	855.5887499999999	10625_sirius_11384	11384
-7900	1	1	1	1	0.12632099602401606	-405.94524674103434	0.9999999999999999	49.57275514762427	C28H42N2O3	[M + H]+	JSQAZMLPRSPZMW	InChI=1S/C28H42N2O3/c1-18-12-16-30(17-13-18)27(33)19(2)22-10-14-28(4)15-11-23(20(3)24(28)25(22)31)29-26(32)21-8-6-5-7-9-21/h5-9,18-20,22-25,31H,10-17H2,1-4H3,(H,29,32)	null	CC1CCN(CC1)C(=O)C(C)C2CCC3(CCC(C(C3C2O)C)NC(=O)C4=CC=CC=C4)C	5.0999999	28962578;28962580;45361404	COCONUT:(CNP0376656);PubChem:(28962578 28962580 45361404);SuperNatural:(SN00025760 SN00025761);ZINC bio:(ZINC20466295 ZINC20466298)	3153922	455.32685	917.48125	11492_sirius_12323	12323
-7901	1	1	1	1	0.12625028467493146	-216.29216268233859	0.9999999999999999	72.92317363492904	C18H23NO2	[M + H]+	SIPCJKBZUBDKLP	InChI=1S/C18H23NO2/c1-14(2-3-15-4-8-17(20)9-5-15)19-13-12-16-6-10-18(21)11-7-16/h4-11,14,19-21H,2-3,12-13H2,1H3	Deoxyractopamine	CC(CCC1=CC=C(C=C1)O)NCCC2=CC=C(C=C2)O	3.79999995	61238014;72941796;72941797;71315353;133587254	PubChem:(61238014 72941796 72941797 71315353 133587254);NORMAN:(NS00040612)	262146	286.18089	567.8290209960937	5761_sirius_6047	6047
-7902	1	1	1	1	0.12620930121477714	-493.13564325318833	0.9999999999999999	105.41068069143192	C27H37NO3	[M + H]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	424.28535	928.2753994724014	11720_sirius_12576	12576
-7903	1	1	1	3	0.12618289269356106	-310.1194991166797	0.3402010050251256	56.790898812943674	C16H24N4O3	[M + Na]+	ZIDDXFYEFIFTNI	InChI=1S/C16H24N4O3/c1-17(2)15(21)18(3)16(22)20-11-9-19(10-12-20)13-5-7-14(23-4)8-6-13/h5-8H,9-12H2,1-4H3	1-(p-Methoxyphenyl)-4-(2,4,4-trimethylallophanoyl)piperazine	CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)OC	1.10000002	3066954	PubChem:(3066954);PubChem class - safety and toxic	67108866	343.17334	282.26	1768_sirius_1814	1814
-7904	1	1	1	2	0.1261586103015906	-58.569767808151305	0.9628140703517588	18.982848905183488	C22H28O6	[M + Na]+	YRXTUYZHIHAYPF	InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3	4-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.30000019	21636107;21770234;51136589;52326161;52326162	COCONUT:(CNP0275203);Natural Products:(UNPD146550);PubChem:(21636107 21770234 51136589 52326161 52326162);SuperNatural:(SN00039456 SN00039453 SN00039455 SN00039454);ZINC bio:(ZINC49601737 ZINC49601738 ZINC49601740 ZINC49601742);Training Set	3203074	411.17865	626.7425000000001	6990_sirius_7395	7395
-7905	1	1	1	1	0.12614983918307626	-8.088656453733964	0.9999999999999999	68.15244960535398	C24H42O21	[M + H3N + H]+	DRMABKCEUIQDFK	InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)45-20-10(30)6(2-26)41-24(17(20)37)44-19-8(4-28)42-23(16(36)13(19)33)43-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2	null	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O)O	-8.5	10508619;10211837;14841537;91847553;91847577;91847787;91848846;91853903;91854686;91857253;102068198;137322221;137322222	COCONUT:(CNP0311428);HMDB:(39173);Natural Products:(UNPD69514);PubChem:(10508619 10211837 14841537 91847553 91847577 91847787 91848846 91853903 91854686 91857253 102068198 137322221 137322222);SuperNatural:(SN00279538);PubChem class - bio and metabolites	19955722	684.25652	60.2470342561882	142_sirius_150	150
-7906	1	1	3	3	0.12614345373855684	-42.14004754106291	0.9999999999999999	116.38678332092654	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17976	399.735	3330_sirius_3436	3436
-7907	1	3	1	2	0.12612625530884955	-224.43836857564622	0.08040201005025126	62.5226692358508	C16H19NO6	[M + K]+	FSIUMWMOEGIHJM	InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3	2-methoxyethyl 2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate	COCCOC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C#N	1.89999998	4480918;6123163	COCONUT:(CNP0318555);Training Set;PubChem:(4480918 6123163)	2113538	360.08481	441.597774810791	3777_sirius_3897	3897
-7908	1	1	1	1	0.1261214914161833	-239.34024237778192	0.9999999999999999	22.679766213823576	C16H21NO5	[M + Na]+	FACQYSYWUYJQCQ	InChI=1S/C16H21NO5/c1-19-13-10-12(11-14(20-2)16(13)21-3)4-5-15(18)17-6-8-22-9-7-17/h4-5,10-11H,6-9H2,1-3H3	4-(3,4,5-Trimetossicinnamoil)morfolina	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCOCC2	1.29999995	121527;6438283;97557296	PubChem class - safety and toxic;PubChem:(121527 6438283 97557296);PubMed	67108930	330.13171	409.968193359375	3427_sirius_3540	3540
-7909	1	1	3	3	0.12611951358143086	-43.45462851723968	0.9999999999999999	229.3341893028511	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17473	727.23	9032_sirius_9648	9648
-7910	1	1	3	3	0.12608803217925835	-229.64188288917993	0.9964824120603015	69.45063767882752	C42H65NO10	[M - H4O2 + H]+	XAABNKARJBZYOB	InChI=1S/C42H65NO10/c1-10-12-27-13-11-14-35(53-37-18-17-34(43(5)6)24(3)49-37)23(2)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(48-9)40(47-8)39(46-7)25(4)50-42/h10,12,15-16,21,23-32,34-35,37,39-42H,11,13-14,17-20,22H2,1-9H3	null	CC=CC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C	5.60763931	""	COCONUT:(CNP0170596);Natural Products:(UNPD10264);SuperNatural:(SN00396098)	3178496	708.44834	949.2410937500001	12002_sirius_12891	12891
-7911	1	1	1	1	0.12606723894597738	-793.5589406608101	0.9989949748743718	51.45637363825929	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23884	263.7115625	1464_sirius_1502	1502
-7912	1	1	1	1	0.1260528154101674	-191.21808741553707	0.9999999999999999	54.11396511628707	C23H23NO5	[M + H]+	APLLFGOWQZRJCB	InChI=1S/C23H23NO5/c1-14-17-9-11-20(28-3)15(2)22(17)29-23(27)18(14)10-12-21(26)24-13-19(25)16-7-5-4-6-8-16/h4-9,11H,10,12-13H2,1-3H3,(H,24,26)	null	CC1=C(C(=O)OC2=C1C=CC(=C2C)OC)CCC(=O)NCC(=O)C3=CC=CC=C3	3.0999999	71826596	PubChem:(71826596);COCONUT:(CNP0392983)	2097154	394.16559	604.26125	6488_sirius_6844	6844
-7913	1	2	1	1	0.12604101075149543	-431.1339824473416	0.9999999999999999	50.11710648640726	C29H39N5O5	[M + Na]+	KKCRHGGATFNVQS	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)NC4CCCCC4)C(C)CO	2.5999999	44202654;44484381;44485005;44485589;44485642;44486210;44486810;44487369;73758855	PubChem:(44202654 44484381 44485005 44485589 44485642 44486210 44486810 44487369 73758855);PubMed;CHEBI:(113651 108748 108873 111822 111502 111748)	98	560.28439	702.88	8507_sirius_9069	9069
-7914	1	1	2	2	0.12598690978702748	-111.32446876859746	0.9999999999999999	179.7974506147986	C22H28O8	[M - H2O + H]+	HBBWYJVDBFYNOP	InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3	4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol	COC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)O)OC	2.29999995	14157882;10432258;102320053	COCONUT:(CNP0245808);Natural Products:(UNPD51621);PubChem:(14157882 10432258 102320053);SuperNatural:(SN00256357);CHEBI:(67650)	3178530	403.17579	547.811982421875	5425_sirius_5675	5675
-7915	1	1	1	1	0.1259644131607154	-257.6326624904067	0.9994974874371858	36.31015248535769	C19H35NO2S	[M + Na]+	BAGWWHWHYXXQCV	InChI=1S/C19H35NO2S/c1-23-18-9-7-5-3-2-4-6-8-16-14-22-15-17(16)19(18)20-10-12-21-13-11-20/h16-19H,2-15H2,1H3	4-[(3aS,4S,5R,13aR)-5-(methylsulfanyl)tetradecahydrocyclododeca[c]furan-4-yl]morpholine	CSC1CCCCCCCCC2COCC2C1N3CCOCC3	4.4000001	1751528;1751529;929285;3775477;6351184;6568456;6568457;11873221;11873222;11873223;11873224;124788424;124788426	COCONUT:(CNP0170604);PubChem:(1751528 1751529 929285 3775477 6351184 6568456 6568457 11873221 11873222 11873223 11873224 124788424 124788426);SuperNatural:(SN00094574 SN00094575 SN00094577 SN00094576);ZINC bio:(ZINC20111413 ZINC20111415 ZINC20111417 ZINC20111419)	3153922	364.22812	830.7974999999999	10314_sirius_11050	11050
-7916	1	2	1	2	0.12589110978172996	-337.5572883803522	0.9688442211055278	20.138447042020488	C27H29NO6	[M + Na]+	PSLSAUUKCNYDQF	InChI=1S/C27H29NO6/c1-15-17(3)33-23-14-24-21(13-20(15)23)16(2)19(27(30)34-24)7-9-26(29)28-11-10-18-6-8-22(31-4)25(12-18)32-5/h6,8,12-14H,7,9-11H2,1-5H3,(H,28,29)	N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCC4=CC(=C(C=C4)OC)OC)C)C	4.4000001	1752594	COCONUT:(CNP0376904);PubChem:(1752594);SuperNatural:(SN00053709);PubMed;ZINC bio:(ZINC02096216)	3153986	486.18925	761.16625	9512_sirius_10173	10173
-7917	1	1	1	3	0.12587888553222096	-409.6490646918701	0.6954773869346733	39.12125202544687	C17H18O8S	[M + H]+	BTJLANMRMOCCTO	InChI=1S/C17H18O8S/c1-22-10-5-6-11(23-2)14(9-10)26(20,21)16-13(25-4)8-7-12(24-3)15(16)17(18)19/h5-9H,1-4H3,(H,18,19)	Oprea1_183276	COC1=CC(=C(C=C1)OC)S(=O)(=O)C2=C(C=CC(=C2C(=O)O)OC)OC	2.0999999	1270478;7074700	COCONUT:(CNP0040365 CNP0223029);PubChem:(1270478 7074700);SuperNatural:(SN00066194);PubMed;ZINC bio:(ZINC04023194)	3153986	383.07877	642.5799999999999	7325_sirius_7771	7771
-7918	1	1	1	1	0.1257835525293535	-143.819070934287	0.9999999999999999	63.35950391327666	C22H24O7	[M + Na]+	RIFBQSYJCBHCGJ	InChI=1S/C22H24O7/c1-24-17-5-4-13(8-18(17)25-2)7-16-15(11-27-22(16)23)6-14-9-19(26-3)21-20(10-14)28-12-29-21/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3	null	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4)OC	3.79999995	45783174	COCONUT:(CNP0062658);PubChem:(45783174);SuperNatural:(SN00034257 SN00034256 SN00034254 SN00034255);PubMed;ZINC bio:(ZINC35465494 ZINC35465497 ZINC35465500 ZINC35465503)	3153986	423.14187	670.8449999999999	7861_sirius_8347	8347
-7919	1	1	3	3	0.12577807865468188	-197.15396162177385	0.9999999999999999	66.50930097528966	C17H23NO2	[M + H]+	IHRWUVSXOBLEJV	InChI=1S/C17H23NO2/c1-14(2)13-18-17(19)8-6-4-5-7-15-9-11-16(20-3)12-10-15/h4-6,8-12,14H,7,13H2,1-3H3,(H,18,19)	Piperovatine	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)OC	3.9000001	5374352	COCONUT:(CNP0163456);Natural Products:(UNPD169468);PubChem:(5374352);SuperNatural:(SN00365818);MeSH:(5374352);PubMed	3178566	274.1808	542.70875	5333_sirius_5573	5573
-7920	1	1	2	2	0.12574940018015338	-59.380518077497534	0.9999999999999999	185.49227002527658	C30H48O2	[M - H2O + H]+	YFUCTSLPPBASNN	InChI=1S/C30H48O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h7-9,21-25,31-32H,10-19H2,1-6H3	null	CC(=CC=CC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C	6.88639164	""	COCONUT:(CNP0175763);Natural Products:(UNPD74304);SuperNatural:(SN00247578)	3178496	423.36338	752.8275000000001	9409_sirius_10060	10060
-7921	1	1	1	1	0.1257410097415483	-111.750155940077	0.9999999999999999	142.04528709549498	C12H18O3	[M + H]+	RWKYZCXJMNVELJ	InChI=1S/C12H18O3/c1-4-9-7-10(13)6-8(3)11(9)12(14)15-5-2/h6,9,11H,4-5,7H2,1-3H3	Ethyl 6-ethyl-2-methyl-4-oxocyclohex-2-enecarboxylate	CCC1CC(=O)C=C(C1C(=O)OCC)C	1.70000005	221293;927634;927635;6545878;6954693	COCONUT:(CNP0183326);PubChem:(221293 927634 927635 6545878 6954693);SuperNatural:(SN00066300 SN00046995 SN00046996 SN00066301);ZINC bio:(ZINC00517443 ZINC00517446 ZINC04023377 ZINC04023378)	3153922	211.1332	988.84	12630_sirius_13611	13611
-7922	1	1	1	1	0.12570785499313275	-298.27597847830657	0.9999999999999999	30.26957517045971	C26H35NO3	[M + K]+	XWVVJKVSQBGTHS	InChI=1S/C26H35NO3/c1-20(28)27(19-21-15-17-30-26(2,3)18-21)16-14-25(22-8-6-5-7-9-22)23-10-12-24(29-4)13-11-23/h5-13,21,25H,14-19H2,1-4H3	N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]acetamide	CC(=O)N(CCC(C1=CC=CC=C1)C2=CC=C(C=C2)OC)CC3CCOC(C3)(C)C	4.69999981	1427089;1427090;1427091;1427092;3717040	COCONUT:(CNP0123645);PubChem:(1427089 1427090 1427091 1427092 3717040);SuperNatural:(SN00050010 SN00050011 SN00050013 SN00050012);PubMed;ZINC bio:(ZINC01322293 ZINC01322294 ZINC01322295 ZINC01322296)	3153986	448.22538	893.175	11137_sirius_11925	11925
-7923	1	1	1	1	0.12564493323898568	-309.1429067687164	0.9999999999999999	71.02064007325569	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.2814	710.4150830078124	8703_sirius_9283	9283
-7924	1	1	1	1	0.12558226172932044	-278.59428887226284	0.9999999999999999	50.62610194265915	C21H29NO4	[M + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	360.21735	637.7725	7227_sirius_7659	7659
-7925	1	1	1	1	0.1255155164221389	-559.9744173634491	0.9999999999999999	52.06003458558087	C35H45N3O7	[M + H]+	KFTALXCPIFNQQN	InChI=1S/C35H45N3O7/c1-3-6-22(20-39)7-4-9-28(41)33(44)29(42)11-10-23-17-27(32(43)30(18-23)45-2)31-25-13-16-38-34(36)26(25)12-14-35(31,21-40)19-24-8-5-15-37-24/h5,8,12-18,22,31,33,37,39-40,43-44H,3-4,6-7,9-11,19-21H2,1-2H3,(H2,36,38)/p+1	null	CCCC(CCCC(=O)C(C(=O)CCC1=CC(=C(C(=C1)OC)O)C2C3=C(C=CC2(CC4=CC=CN4)CO)C(=[NH+]C=C3)N)O)CO	0.0	""	COCONUT:(CNP0095581)	2097152	620.33332	659.7306114196778	7596_sirius_8051	8051
-7926	1	1	1	1	0.12544215118545357	-243.19848987775669	0.9989949748743717	45.15891022712503	C21H37NO2S	[M + Na]+	IRHWJIHROCGHDY	InChI=1S/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3	N-Tetradecyl-p-toluenesulphonamide	CCCCCCCCCCCCCCNS(=O)(=O)C1=CC=C(C=C1)C	7.9000001	71067	PubChem:(71067);NORMAN:(NS00044195)	262146	390.24418	841.3875	10433_sirius_11176	11176
-7927	1	1	1	12	0.12542098385995173	-814.2716086451378	0.5834170854271357	135.79906433938885	C34H38N4O10	[M + H]+	LDHYLCXEKBHDBW	InChI=1S/C34H38N4O10/c1-18-10-25(40)21-11-20-12-28(33(2,3)47-30(20)29(31(21)46-18)38-13-19-4-7-36-23(19)14-38)48-45-16-27(42)34(44,32(43)26(41)15-39)17-37-9-6-22-24(37)5-8-35-22/h4-11,13-14,26-28,32,35-36,39,41-44H,12,15-17H2,1-3H3/p+1	null	CC1=CC(=[OH+])C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(CN4C=CC5=C4C=CN5)(C(C(CO)O)O)O)O)N6C=C7C=CNC7=C6	0.0	""	COCONUT:(CNP0095073)	2097152	663.26739	320.7371875	2353_sirius_2422	2422
-7928	1	1	2	2	0.12538540531759956	-60.83912543627276	0.9999999999999999	139.28206295174704	C20H24O6	[M - H2O + H]+	VROIYIJLFIRSJU	InChI=1S/C20H24O6/c1-26-19-12-14(11-18(24)20(19)25)6-8-15(21)5-3-2-4-13-7-9-16(22)17(23)10-13/h7,9-12,22-25H,2-6,8H2,1H3	null	COC1=CC(=CC(=C1O)O)CCC(=O)CCCCC2=CC(=C(C=C2)O)O	3.20000005	100642075	COCONUT:(CNP0126174);Natural Products:(UNPD214405);Training Set;PubChem:(100642075);additional	2670594	343.15434	407.83	3412_sirius_3525	3525
-7929	1	1	1	1	0.12535939665615672	-467.41728933350964	0.9999999999999999	143.8736098736299	C25H37NO8	[M + H]+	WTGSJCREXITWMD	InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3	Dimethyl ((1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)methyl)(2-methylpropyl)malonate	CCOC(=O)CC1C2=CC(=C(C=C2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC)OC)OC	3.4000001	44151280	PubChem:(44151280);NORMAN:(NS00062611)	262146	480.25978	403.6142578125	3375_sirius_3486	3486
-7930	1	1	1	1	0.1253545730868022	-129.25935665731635	0.9999999999999999	164.52951769989423	C9H17O2P	[M + Na]+	WCGBZRRCPAFCHE	InChI=1S/C9H17O2P/c1-4-7-11-12(10,8-5-2)9-6-3/h5-6H,2-4,7-9H2,1H3	propyl diprop-2-en-1-ylphosphinate	CCCOP(=O)(CC=C)CC=C	1.60000002	120311	PubChem:(120311);PubChem class - safety and toxic	67108866	211.08603	550.78	5474_sirius_5730	5730
-7931	1	1	1	1	0.12519261330604717	-582.0839650132295	0.9999999999999999	71.23977417888622	C29H37NO3	[M + H]+	VRSMJNVXOITYPE	InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)	viaminate	CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	7.11705351	124157;6438483;72950958;98107919;98107920;98107921;98107922;121514085;124519039	MeSH:(6438483);PubChem class - safety and toxic;PubChem:(124157 6438483 72950958 98107919 98107920 98107921 98107922 121514085 124519039);PubMed	67108934	448.28527	928.575625	11722_sirius_12579	12579
-7932	1	1	1	1	0.12517388598977672	-844.9736503731494	0.9999999999999999	26.749552312939038	C42H68N2O2	[M + H]+	POPWFGNRCCUJGU	InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3	Dimetazin	CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)(C)O)C	9.60000038	71134;5464249;9571069;11764632;20055475;57459771;56840925;66847280;69225162;73952190;90921592	NORMAN:(NS00018444);COCONUT:(CNP0357833);MeSH:(20055475 56840925 66847280);PubChem:(71134 5464249 9571069 11764632 20055475 57459771 56840925 66847280 69225162 73952190 90921592);PubMed	2359366	633.53616	922.805	11583_sirius_12429	12429
-7933	1	1	1	1	0.1251703614966415	-176.46217625695644	0.9999999999999999	55.43180915289314	C22H25NO4	[M + Na]+	NFABMCCMPXXBFY	InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3	Dimoxyline	CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC	4.69999981	21878	NORMAN:(NS00047316);MeSH:(21878);PubChem:(21878);PubMed;CHEBI:(135548)	262246	390.16818	719.0953125000001	8880_sirius_9477	9477
-7934	1	1	1	3	0.12516569154572063	-463.2475807416834	0.7874371859296483	55.93386412705038	C21H35N3O10S	[M + H]+	LWWZDLDJGNAWAJ	InChI=1S/C21H35N3O10S/c1-35(31,32)24(8-14-20(29)18(27)12(33-14)6-16(25)22-10-2-3-10)9-15-21(30)19(28)13(34-15)7-17(26)23-11-4-5-11/h10-15,18-21,27-30H,2-9H2,1H3,(H,22,25)(H,23,26)	null	CS(=O)(=O)N(CC1C(C(C(O1)CC(=O)NC2CC2)O)O)CC3C(C(C(O3)CC(=O)NC4CC4)O)O	-3.79999995	45360609	PubChem:(45360609);COCONUT:(CNP0003829)	2097154	522.21223	272.96625	1645_sirius_1687	1687
-7935	1	1	3	3	0.12515399904914365	-46.331529145889654	0.9999999999999999	241.2645090936805	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17484	581.456982421875	6060_sirius_6387	6387
-7936	1	1	1	1	0.12512399076102054	-217.8586854456066	0.9999999999999999	72.15431501975041	C36H44O11	[M + H]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	653.29695	1001.3760101001361	12761_sirius_13761	13761
-7937	1	1	1	1	0.12512239369812464	-275.3563360356618	0.9999999999999999	67.74572126207781	C14H13NO6	[M + Na]+	FJTBOCNXCFQMFL	InChI=1S/C14H13NO6/c1-20-13(16)7-4-10-3-5-11(6-8-14(17)21-2)12(9-10)15(18)19/h3-9H,1-2H3	methyl 3-[4-(3-methoxy-3-oxoprop-1-enyl)-3-nitrophenyl]prop-2-enoate	COC(=O)C=CC1=CC(=C(C=C1)C=CC(=O)OC)[N+](=O)[O-]	2.29999995	2749806;5704976	COCONUT:(CNP0054403);PubChem:(2749806 5704976);SuperNatural:(SN00123787);ZINC bio:(ZINC03845220)	3153922	314.06392	377.74	3068_sirius_3157	3157
-7938	1	1	1	1	0.12511416070948875	-134.28270335889417	0.9999999999999999	138.33439785966448	C22H32O11	[M + H]+	DKDROENXDOYZAS	InChI=1S/C22H32O11/c1-2-3-4-5-6-7-8-9-10-30-22-20(18(28)16(26)14(12-24)32-22)33-21-19(29)17(27)15(25)13(11-23)31-21/h2-3,13-29H,8-12H2,1H3	null	CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	-1.20000005	102316631	COCONUT:(CNP0339139);Natural Products:(UNPD50036);PubChem:(102316631)	2129922	473.20243	307.20760742187497	2176_sirius_2233	2233
-7939	1	1	1	1	0.12505749823997261	-505.5509158621002	0.9999999999999999	88.05697355620111	C26H39NO4	[M + H]+	XQWVHKVUIDMQBH	InChI=1S/C26H39NO4/c1-16-14-29-24-18(16)7-9-20-19(24)8-10-21-25(20,3)12-11-22-26(21,4)15-30-23(31-22)6-5-13-27-17(2)28/h8,18,20-24H,1,5-7,9-15H2,2-4H3,(H,27,28)	null	CC(=O)NCCCC1OCC2(C(O1)CCC3(C2CC=C4C3CCC5C4OCC5=C)C)C	3.0	9980085;101733555	COCONUT:(CNP0067222);Natural Products:(UNPD116353);PubChem:(9980085 101733555);SuperNatural:(SN00383074)	3178498	430.29604	797.79125	9923_sirius_10628	10628
-7940	1	1	1	1	0.12504112132284023	-916.5686680606939	0.9999999999999999	90.17622952817007	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37047	783.3822175979615	9785_sirius_10475	10475
-7941	1	1	1	1	0.1250401728257368	-260.38699149103013	0.9999999999999999	148.24299958091385	C21H36N2O2	[M + H]+	ZZIBEUMPAREPMV	InChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)23-22-19-20-16-15-18-25-20/h15-16,18-19H,2-14,17H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCCC(=O)NN=CC1=CC=CO1	7.9000001	45054547;75087489;98296357	PubChem:(45054547 75087489 98296357);PubChem class - safety and toxic	67108866	349.28543	853.1600000000001	10598_sirius_11353	11353
-7942	1	1	1	1	0.12500383572525528	-510.7367378806317	0.9999999999999999	99.76431092182246	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.33839	679.07125	8100_sirius_8618	8618
-7943	1	1	1	1	0.12497085151483359	-620.2606121404458	0.9999999999999999	101.81511701103184	C40H44N2O6	[M + H]+	GQKBYZPVKVXMJL	InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)	Diol-Based HIV-1 protease inhibitor 4	C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O	5.19999981	449129;489758;489761;5327434;44343021;46936462;69272666;102303146	COCONUT:(CNP0021302);PubChem:(449129 489758 489761 5327434 44343021 46936462 69272666 102303146);PubMed;PubChem class - bio and metabolites	18874434	649.32838	817.31625	10153_sirius_10876	10876
-7944	1	1	1	1	0.12495499840496897	-152.4272646444904	0.9999999999999999	42.69917522168407	C22H36O12	[M + Na]+	QZPVSTDMMLQZNZ	InChI=1S/C22H36O12/c1-9-4-10(24)5-22(2,3)11(9)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h4,11-21,23,25-30H,5-8H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C	-3.0	101395127;102596096	COCONUT:(CNP0155503);Natural Products:(UNPD176513);PubChem:(101395127 102596096);SuperNatural:(SN00398975);MeSH:(102596096);PubMed	3178566	515.21066	313.71246093749994	2261_sirius_2320	2320
-7945	1	1	1	4	0.12483297727955345	-489.060534555585	0.31658291457286436	31.212403248884495	C28H31N5O7	[M + H]+	UFUCBUIDUQDHOE	InChI=1S/C28H31N5O7/c1-14(2)22(25(36)32-23(15(3)34)27(38)39)31-24(35)21(12-16-13-29-19-10-6-4-8-17(16)19)33-26(37)18-9-5-7-11-20(18)30-28(33)40/h4-11,13-15,21-23,29,34H,12H2,1-3H3,(H,30,40)(H,31,35)(H,32,36)(H,38,39)	2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid	CC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N3C(=O)C4=CC=CC=C4NC3=O	2.20000005	4839760;16404238;95372825;95372828	COCONUT:(CNP0339589);PubChem:(4839760 16404238 95372825 95372828);ZINC bio:(ZINC70700194 ZINC70700198)	2105346	550.22914	587.365625	6170_sirius_6504	6504
-7946	1	1	1	1	0.12476526095835984	-368.48554863047946	0.9999999999999999	88.84661562339765	C35H48O8	[M + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	597.34264	951.3775	12042_sirius_12934	12934
-7947	1	1	1	1	0.12475850042207852	-558.5349341574083	0.9999999999999999	68.2433083117981	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33215	960.840390625	12212_sirius_13123	13123
-7948	1	1	1	1	0.12474701658080069	-46.108107854560906	0.9999999999999999	38.9155964639019	C27H30O16	[M + Na]+	WJLJMQTUQORVBM	InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2	Isoorientin 6''-O-Glucoside	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O	-2.29999995	180730	COCONUT:(CNP0262697);KNApSAcK:(6211);Natural Products:(UNPD13611 UNPD83202);PubChem:(180730);SuperNatural:(SN00325156 SN00276668);PubMed	3178578	633.1432	232.6475	1140_sirius_1171	1171
-7949	1	1	1	1	0.12471321203844059	-83.59672561609236	0.9999999999999999	117.94863349400971	C23H28O7	[M + H3N + H]+	RKSBJQZDPAGEQW	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3	Beilschmin A	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)C	4.19999981	637161;11080226;17757648;22297612;22297613;24796589;56776172;76321152;133564736	COCONUT:(CNP0207638);Natural Products:(UNPD93642 UNPD101118 UNPD223831 UNPD178175 UNPD122296 UNPD70221);PubChem:(637161 11080226 17757648 22297612 22297613 24796589 56776172 76321152 133564736);SuperNatural:(SN00325207 SN00261501 SN00143352 SN00234325 SN00352540 SN00356323 SN00039796);CHEBI:(69322);ZINC bio:(ZINC67903095);additional;MeSH:(22297613);Training Set;PubMed	3727462	434.21822	661.6600000000001	7613_sirius_8068	8068
-7950	1	1	1	1	0.1246787523714433	-320.7104627051237	0.9999999999999999	60.0724047682346	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.2786	731.2740625	9111_sirius_9734	9734
-7951	1	1	1	3	0.12466415086572252	-387.3691323702393	0.03718592964824121	22.42970814705182	C20H26N4O5	[M + Na]+	SIVMAPRGDRVFMP	InChI=1S/C20H26N4O5/c1-13(25)23-10-11-24(20(28)14-5-7-15(29-2)8-6-14)17(12-23)19(27)22-16-4-3-9-21-18(16)26/h5-8,16-17H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,27)	(2R)-4-acetyl-1-(4-methoxybenzoyl)-N-[(3S)-2-oxopiperidin-3-yl]piperazine-2-carboxamide	CC(=O)N1CCN(C(C1)C(=O)NC2CCCNC2=O)C(=O)C3=CC=C(C=C3)OC	-0.100000001	7685157	COCONUT:(CNP0034345);PubChem:(7685157);SuperNatural:(SN00013280);ZINC bio:(ZINC05437506)	3153922	425.17876	313.86640624999995	2262_sirius_2321	2321
-7952	1	1	1	1	0.12462505401126535	-483.51953812836746	5.025125628140704E-4	26.559823649486333	C27H33NO8	[M + H]+	FEHZVQIRAQRDRS	InChI=1S/C27H33NO8/c1-15(9-11-22(29)28-17-12-20(31-3)26(35-7)21(13-17)32-4)8-10-18-24(33-5)16(2)19-14-36-27(30)23(19)25(18)34-6/h8,12-13H,9-11,14H2,1-7H3,(H,28,29)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NC3=CC(=C(C(=C3)OC)OC)OC)OC	4.19999981	52905513;71963725	COCONUT:(CNP0398580);PubChem:(52905513 71963725);SuperNatural:(SN00105242);ZINC bio:(ZINC62001729)	3153922	500.22819	551.22	5486_sirius_5743	5743
-7953	1	1	1	1	0.12461913126133348	-339.1385627843358	0.9999999999999999	39.83732736014245	C22H21NO3	[M + H]+	DGENZVKCTGIDRZ	InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)	carboxylic acid agonist, 2	C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O	4.69999981	11595431	NORMAN:(NS00018705);PubChem:(11595431);CHEBI:(93259);additional;PubChem class - bio and metabolites;MeSH:(11595431);PubChem class - safety and toxic;Training Set;PubMed	84688998	348.15998	668.5243319702148	7798_sirius_8274	8274
-7954	1	1	1	1	0.12459461580286245	-103.47466700616283	0.9999999999999999	43.42563482126341	C16H38N4	[M + Na]+	QXOCYGPVDXDFLC	InChI=1S/C16H38N4/c1-3-17-11-5-7-13-19-15-9-10-16-20-14-8-6-12-18-4-2/h17-20H,3-16H2,1-2H3	Diethylhomospermine	CCNCCCCNCCCCNCCCCNCC	1.39999998	60702	COCONUT:(CNP0019029);PubChem:(60702);MeSH:(60702);PubChem class - safety and toxic;PubMed;PubChem class - drug	102760518	309.29861	937.31125	11826_sirius_12694	12694
-7955	1	1	1	1	0.12455964186908818	-377.8934151818541	0.9999999999999999	30.947946844636505	C30H27N3O5	[M + H]+	GKYVNSKNUJRCQJ	InChI=1S/C30H27N3O5/c1-37-22-14-13-17(16-23(22)38-2)25(34)26-29(18-8-3-5-10-20(18)31-27(29)35)24-12-7-15-33(24)30(26)19-9-4-6-11-21(19)32-28(30)36/h3-6,8-11,13-14,16,24,26H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)	2''-[(3,4-dimethoxyphenyl)carbonyl]-5'',6'',7'',7a''-tetrahydrodispiro[indole-3,1''-pyrrolizine-3'',3''''-indole]-2,2''''(1H,1''''H)-dione	COC1=C(C=C(C=C1)C(=O)C2C3(C4CCCN4C25C6=CC=CC=C6NC5=O)C7=CC=CC=C7NC3=O)OC	2.79999995	3589907;16398235	COCONUT:(CNP0358002);PubChem:(3589907 16398235);SuperNatural:(SN00100016);ZINC bio:(ZINC35361865)	3153922	510.20318	525.62	4964_sirius_5174	5174
-7956	1	1	1	1	0.12451913315124924	-123.88091982445658	0.9999999999999999	19.530336942029546	C10H13NO3	[M + Na]+	MQHLULPKDLJASZ	InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)	3-Methyltyrosine	CC1=C(C=CC(=C1)CC(C(=O)O)N)O	-1.39999998	159657;3953583;55269727;59032381;86289482	PubChem:(159657 3953583 55269727 59032381 86289482);YMDB Mine;CHEBI:(78239 79076);ZINC bio:(ZINC01713866);PubChem class - bio and metabolites;EcoCyc Mine;MeSH:(159657);KEGG:(C20800);PubMed;Biocyc:(CPD-16511);KEGG Mine	60146329958	218.07935	176.70951171874998	682_sirius_702	702
-7957	1	1	1	1	0.12444347852960023	-227.53109066103698	0.9999999999999999	20.098179039266814	C15H17NO3	[M + Na]+	YJYUDTAJVLORNV	InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2	Norbelladine	C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O	2.20000005	416247;122391297	COCONUT:(CNP0310282);PubChem:(416247 122391297);CHEBI:(134001 80666);ZINC bio:(ZINC01713517);PubChem class - bio and metabolites;MeSH:(416247);KEGG:(C16701);Plantcyc:(CPD-19420);PubMed;Biocyc:(CPD-19420)	19016038	282.11048	484.51830871582035	4331_sirius_4491	4491
-7958	1	1	1	1	0.12443240176416986	-498.4587969437547	0.9999999999999999	62.32877267938537	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.33872	706.2121875	8594_sirius_9166	9166
-7959	1	1	1	1	0.12441710792346114	-216.96563124633005	0.9999999999999999	100.98535062141372	C24H37NO	[M + H]+	HFRLHSQAZLWVEE	InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)	Linoleanilide	CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	7.85761404	105094;6381235;6437086;10667204;54599150	MeSH:(6437086);PubChem:(105094 6381235 6437086 10667204 54599150);PubMed;CHEBI:(53722)	102	356.29485	936.320625	11806_sirius_12670	12670
-7960	1	1	1	1	0.12436700903833188	-401.09664083124517	0.9999999999999999	174.39701509295818	C31H54O5	[M + H]+	VJGIWCCCYJOXRL	InChI=1S/C31H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(32)26-31(35)36-24-19-20-27-22-23-29(33)30(34)25-27/h22-23,25,28,32-34H,2-21,24,26H2,1H3	null	CCCCCCCCCCCCCCCCCCCC(CC(=O)OCCCC1=CC(=C(C=C1)O)O)O	9.97252178	""	COCONUT:(CNP0328128);Natural Products:(UNPD91732);SuperNatural:(SN00367938)	3178496	507.40499	1034.9475	13071_sirius_14105	14105
-7961	1	1	3	3	0.12435985367654892	-17.135648374466427	0.9999999999999999	94.31459072285269	C12H22O11	[M - H4O2 + H]+	YGEHCIVVZVBCLE	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2	Solabiose	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	-5.0	122350;123781;193707;194642;4186181;5460443;22887127;51064147;53477867;71771810;88100334;88101260;86740930;88372707;92024242;102041186;101762857;117846734;121434280;129850966	COCONUT:(CNP0178429);HMDB:(6603);Natural Products:(UNPD48456 UNPD28363);PubChem:(122350 123781 193707 194642 4186181 5460443 22887127 51064147 53477867 71771810 88100334 88101260 86740930 88372707 92024242 102041186 101762857 117846734 121434280 129850966);SuperNatural:(SN00286219);EcoCyc Mine;MeSH:(122350 123781 193707 194642);PubMed;KEGG Mine	25772982350	307.10294	413.40250000000003	3460_sirius_3574	3574
-7962	1	2	1	1	0.12431127895876048	-238.65004869670534	0.9999999999999999	31.0684116026452	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27843	708.7807836914062	8623_sirius_9195	9195
-7963	1	1	1	1	0.12429533804187971	-423.3323450553869	0.9979899497487437	50.0333701571634	C21H28N2O6	[M + H]+	FATGZMFSCKUQGO	InChI=1S/C21H28N2O6/c1-20(2,3)28-18(26)22-15(17(24)25)11-13-12-23(19(27)29-21(4,5)6)16-10-8-7-9-14(13)16/h7-10,12,15H,11H2,1-6H3,(H,22,26)(H,24,25)	AmbotzBAA1140	CC(C)(C)OC(=O)NC(CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)C(=O)O	3.9000001	7020329;7020330;53442664;68991215	PubChem:(7020329 7020330 53442664 68991215);COCONUT:(CNP0027772)	2097154	405.20294	329.77	2481_sirius_2554	2554
-7964	1	1	1	1	0.12420602680698543	-427.89109141820654	0.9999999999999999	87.3900319521911	C25H34N2O3	[M + H]+	MPMFCABZENCRHV	InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3	Tilorona	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC	4.57608604	5475;6956370	COCONUT:(CNP0414173);PubChem:(5475 6956370);CHEBI:(109553);ZINC bio:(ZINC00538461);additional;MeSH:(5475);PubChem class - safety and toxic;PubMed;PubChem class - drug	103293030	411.265	776.4209375	9704_sirius_10384	10384
-7965	1	1	1	1	0.12419218631963046	-184.62968161695355	0.9999999999999999	36.528848086839375	C24H45NO5	[M + Na]+	HYHKJBUKZOXUSV	InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25(20-18-23(27)28)21-19-24(29)30/h2-21H2,1H3,(H,27,28)(H,29,30)	N-(2-Carboxyethyl)-N-(1-oxooctadecyl)-beta-alanine	CCCCCCCCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O	7.0999999	6452240	PubChem:(6452240);NORMAN:(NS00032125)	262146	450.31943	870.8147992604197	10838_sirius_11609	11609
-7966	1	1	1	1	0.12417995438854174	-390.95044556190317	0.9999999999999999	60.72961658182974	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32253	836.1685665631294	10369_sirius_11109	11109
-7967	1	1	1	1	0.12417922652406563	-295.05162138485986	0.9974874371859295	44.01085527213607	C34H46O8	[M + H]+	ZSPNNRIPLTXTIF	InChI=1S/C34H46O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-28,30-31,35,38H,7,12,16-18H2,1-6H3	5-Oxoavermectin ''''1a'''' aglycone	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=O)C)C(=O)O3)O)C)O)C)C	3.79999995	11953988;102420831	COCONUT:(CNP0047857);KEGG:(C11978);PubChem:(11953988 102420831);SuperNatural:(SN00214004);CHEBI:(138814)	3146018	583.32786	755.093125	9439_sirius_10094	10094
-7968	1	1	1	1	0.12417225514577826	-228.61075957306028	0.9999999999999999	60.33391749189773	C13H12N2O4	[M + H]+	HGGQOJCRQGAQBU	InChI=1S/C13H12N2O4/c1-9(16)18-14-12-7-8-15(19-10(2)17)13-6-4-3-5-11(12)13/h3-8H,1-2H3	1-Aaidq	CC(=O)ON=C1C=CN(C2=CC=CC=C12)OC(=O)C	2.0999999	115040;9576648;23253353	MeSH:(115040 9576648);PubChem:(115040 9576648 23253353);PubMed	70	261.08736	229.64249999999998	1114_sirius_1144	1144
-7969	1	1	1	1	0.12414701857079158	-423.1356075017564	0.9999999999999999	63.80163280973902	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24472	606.9015625	6529_sirius_6888	6888
-7970	1	1	1	1	0.12412085870500873	-333.43031553225956	0.9999999999999999	148.9441443876657	C32H55NO3	[M + H]+	LORDEZLOSSKDCA	InChI=1S/C32H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(35)33-28-29-25-26-30(34)31(27-29)36-2/h10-11,25-27,34H,3-9,12-24,28H2,1-2H3,(H,33,35)	N(Z)-((4-Hydroxy-3-methoxyphenyl)methyl)-15-tetracosenamide	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	11.3999996	6448775	PubChem:(6448775);PubChem class - safety and toxic	67108866	502.42633	928.524375	11710_sirius_12566	12566
-7971	1	1	1	1	0.12410534329623044	-453.8637592304817	0.035175879396984924	30.10665454568557	C40H50N2O8	[M + H]+	JTQOOXGWUJYLPC	InChI=1S/C40H50N2O8/c1-41-26-7-9-27-24(14-26)3-4-25(19-43)36(27)29-15-22(6-10-32(29)45)23-5-8-28-33(46)17-35(50-34(28)16-23)37-30(13-21-11-12-42-18-21)40(49-2)39(48)38(47)31(37)20-44/h4,6-7,9-12,15,18,23-24,26-28,33-36,41-48H,3,5,8,13-14,16-17,19-20H2,1-2H3	null	CNC1CC2CC=C(C(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O)CO	4.99342489	""	COCONUT:(CNP0097701)	2097152	687.36708	772.6221875000001	9665_sirius_10335	10335
-7972	1	1	3	3	0.12406067109222328	-42.24818165358391	0.9999999999999999	119.76951718871724	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.1799	516.8125781250001	4813_sirius_5014	5014
-7973	1	1	1	1	0.12404493996021775	-147.1749106215848	0.9919597989949749	126.4617046189454	C17H17N3O3	[M + H]+	INMCVXPEDHYHCY	InChI=1S/C17H17N3O3/c1-12-7-9-14(10-8-12)19-16(21)17(22)20-18-11-13-5-3-4-6-15(13)23-2/h3-11H,1-2H3,(H,19,21)(H,20,22)	N''-[(2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide	CC1=CC=C(C=C1)NC(=O)C(=O)NN=CC2=CC=CC=C2OC	2.79999995	3807627;5928357;9636955	PubChem:(3807627 5928357 9636955);PubChem class - safety and toxic	67108866	312.1328	671.3299999999999	7924_sirius_8417	8417
-7974	1	1	1	1	0.1240435705063112	-134.01350787053403	0.9999999999999999	242.6705036841111	C21H20O6	[M + H]+	MYVIUHHRKFCOPI	InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3	null	COC1=C(C=C(C=C1)CC2=C(C(=O)OC2)CC3=CC4=C(C=C3)OCO4)OC	4.05865717	""	COCONUT:(CNP0411821);Natural Products:(UNPD19580);SuperNatural:(SN00401205)	3178496	369.13357	617.961875	6787_sirius_7176	7176
-7975	1	1	1	1	0.12402127986702592	-396.4928901669498	0.9974874371859296	115.5888255442589	C25H37NO8	[M + H]+	WTGSJCREXITWMD	InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3	Dimethyl ((1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)methyl)(2-methylpropyl)malonate	CCOC(=O)CC1C2=CC(=C(C=C2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC)OC)OC	3.4000001	44151280	PubChem:(44151280);NORMAN:(NS00062611)	262146	480.26034	511.27656249999995	4681_sirius_4872	4872
-7976	1	1	1	1	0.1240164278151435	-275.38016666405565	0.0	26.459817049899506	C20H17Cl2NO4	[M + H]+	YREWZSFOWKVVAC	InChI=1S/C20H17Cl2NO4/c1-3-26-20-18(14-8-9-15(21)16(22)11-14)23-19(27-20)13-6-4-12(5-7-13)10-17(24)25-2/h4-9,11H,3,10H2,1-2H3	Methyl 4-(4-(3,4-dichlorophenyl)-5-ethoxy-2-oxazolyl)benzeneacetate	CCOC1=C(N=C(O1)C2=CC=C(C=C2)CC(=O)OC)C3=CC(=C(C=C3)Cl)Cl	5.4000001	3062301	PubChem:(3062301);PubChem class - safety and toxic	67108866	406.059	516.8426049804688	4801_sirius_5002	5002
-7977	1	2	1	2	0.12392388626815257	-409.85401508232974	0.031155778894472363	43.42926877937794	C19H27N5O5	[M + H]+	JQSPRHHBFPTQHL	InChI=1S/C19H27N5O5/c1-20-9-13-10-24(23-22-13)11-16-19(27)18(26)15(29-16)7-17(25)21-8-12-3-5-14(28-2)6-4-12/h3-6,10,15-16,18-20,26-27H,7-9,11H2,1-2H3,(H,21,25)	null	CNCC1=CN(N=N1)CC2C(C(C(O2)CC(=O)NCC3=CC=C(C=C3)OC)O)O	-1.70000005	25390124	COCONUT:(CNP0290678);PubChem:(25390124);SuperNatural:(SN00019454);ZINC bio:(ZINC12603451)	3153922	406.20814	198.72447671212882	845_sirius_870	870
-7978	1	1	1	1	0.12392115851102392	-482.4596313343392	0.9999999999999999	46.534589964294035	C29H32N2O8	[M + H]+	LFSQGYZPSIZNPD	InChI=1S/C29H32N2O8/c1-16-12-23(32)26(29(34)39-16)21(19-7-9-24(36-3)28(38-5)27(19)37-4)14-25(33)30-11-10-17-15-31-22-8-6-18(35-2)13-20(17)22/h6-9,12-13,15,21,31-32H,10-11,14H2,1-5H3,(H,30,33)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NCCC2=CNC3=C2C=C(C=C3)OC)C4=C(C(=C(C=C4)OC)OC)OC)O	3.5	121541341;125122527;125122528	PubChem:(121541341 125122527 125122528);COCONUT:(CNP0122406)	2097154	537.22389	463.157880859375	4053_sirius_4192	4192
-7979	1	1	1	1	0.12389112859918323	-364.4034390707593	0.9999999999999999	63.88425341487005	C23H35NO3	[M + H]+	FBNHXAROFBKTAC	InChI=1S/C23H35NO3/c1-24-17-9-5-3-2-4-6-10-20(25)15-13-19-14-16-22(26)23(18-19)27-21-11-7-8-12-21/h6,10,14,16,18,21,24,26H,2-5,7-9,11-13,15,17H2,1H3/p+1	null	C[NH2+]CCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC2CCCC2	0.0	""	COCONUT:(CNP0022994 CNP0313365);SuperNatural:(SN00176802)	3145728	374.26924	831.4881250000001	10321_sirius_11057	11057
-7980	1	10	1	3	0.1238785859907436	-493.7133206649607	0.01206030150753769	10.762611856225565	C34H32N4O3	[M + Na]+	LMJGMRBAYRQRCS	InChI=1S/C34H32N4O3/c39-32(35-20-19-22-11-3-1-4-12-22)25-16-8-10-18-28(25)38-33(40)29-21-26-24-15-7-9-17-27(24)36-30(26)31(37(29)34(38)41)23-13-5-2-6-14-23/h2,5-11,13-18,29,31,36H,1,3-4,12,19-21H2,(H,35,39)	null	C1CCC(=CC1)CCNC(=O)C2=CC=CC=C2N3C(=O)C4CC5=C(C(N4C3=O)C6=CC=CC=C6)NC7=CC=CC=C57	5.5999999	16405680;95373830;95373831	COCONUT:(CNP0405910);PubChem:(16405680 95373830 95373831);ZINC bio:(ZINC70705351 ZINC70705352)	2105346	567.23926	546.155	5394_sirius_5637	5637
-7981	1	1	1	1	0.12386711351837937	-399.4262214194201	0.9999999999999999	144.76262659204298	C21H23NO7	[M + H]+	NROVRZJPDMGWHT	InChI=1S/C21H23NO7/c1-25-14-7-5-12(9-17(14)27-3)11-22-18(23)10-16-13-6-8-15(26-2)20(28-4)19(13)21(24)29-16/h5-9,16H,10-11H2,1-4H3,(H,22,23)	2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide	COC1=C(C=C(C=C1)CNC(=O)CC2C3=C(C(=C(C=C3)OC)OC)C(=O)O2)OC	2.0	16409414;40816605;40816606	COCONUT:(CNP0393771);PubChem:(16409414 40816605 40816606);SuperNatural:(SN00079119 SN00079118);ZINC bio:(ZINC08765333 ZINC08765334)	3153922	402.15533	722.2725	8945_sirius_9550	9550
-7982	1	1	1	1	0.1238101971921567	-168.5707774717515	0.9999999999999999	136.60188972536875	C18H39NO3	[M + H]+	AERBNCYCJBRYDG	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3	phytosphingosine	CCCCCCCCCCCCCCC(C(C(CO)N)O)O	4.5999999	122121;248575;12314234;10892490;10892491;11544231;10936149;11688287;11099168;11290089;15971470;56927898;58312003;71357922;89371037;100977523;123143330;129630743;131698681	HMDB:(4610);SuperNatural:(SN00316775 SN00355444 SN00240284);ZINC bio:(ZINC08437018 ZINC59066904);additional;MeSH:(122121 10892491 11099168 11544231);Plantcyc:(MONO-VINYL-PROTOCHLOROPHYLLIDE-A PHYTOSPINGOSINE);PubMed;NORMAN:(NS00009822);COCONUT:(CNP0274802);KNApSAcK:(7543);Natural Products:(UNPD168973 UNPD74655 UNPD186473);PubChem:(122121 248575 12314234 10892490 10892491 11544231 10936149 11688287 11099168 11290089 15971470 56927898 58312003 71357922 89371037 100977523 123143330 129630743 131698681);CHEBI:(64124 73479 46961);PubChem class - bio and metabolites;KEGG:(C12144);PubChem class - safety and toxic;YMDB:(1101 285);Training Set;Biocyc:(PHYTOSPINGOSINE)	88074622	318.30065	673.97	7981_sirius_8485	8485
-7983	1	1	1	1	0.12379023429339067	-296.5900816263409	0.9999999999999999	74.54135389797344	C27H47NO5	[M + H]+	ZPVKYVUDKSAXRS	InChI=1S/C27H47NO5/c1-11-12-23(29-6)16-24(30-7)17-25(31-8)18-26(32-9)19-27(33-10)21(3)15-20(2)13-14-22(4)28-5/h11,13,15,22-27H,1,12,14,16-19H2,2-4,6-10H3	null	CC(CC=C(C)C=C(C)C(CC(CC(CC(CC(CC=C)OC)OC)OC)OC)OC)[N+]#[C-]	5.0999999	102060998	COCONUT:(CNP0397640);Natural Products:(UNPD102038);PubChem:(102060998)	2129922	466.35336	663.06625	7648_sirius_8107	8107
-7984	1	1	1	1	0.12378342972555456	-880.9193713836025	0.9999999999999999	44.59399214289556	C37H56N2O5	[M + H]+	XACNLXRABMJJEZ	InChI=1S/C37H56N2O5/c1-23(30(40)18-27(24-8-6-7-9-24)34(2,3)14-16-39-17-15-38-22-39)25-11-13-37(44)28-19-31(41)29-20-32(42)33(43)21-35(29,4)26(28)10-12-36(25,37)5/h15,17,19,22-23,25-26,29-30,32-33,40,42-44H,6-14,16,18,20-21H2,1-5H3	null	CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CC(=C5CCCC5)C(C)(C)CCN6C=CN=C6)O	5.84037018	""	COCONUT:(CNP0254148)	2097152	609.42733	1004.5074999999999	12801_sirius_13808	13808
-7985	1	1	1	1	0.12371561404207553	-496.651539708971	0.9999999999999999	31.960230637646777	C31H36N2O8	[M + H]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	565.25511	605.1170507812501	6504_sirius_6860	6860
-7986	1	1	1	1	0.12370212180023557	-465.15123156002693	0.9999999999999999	33.985313560134216	C34H43N3O6	[M + H]+	GIJWNDXNPJBJMR	InChI=1S/C34H43N3O6/c1-4-5-6-7-8-9-10-11-12-17-32(38)35-24-33(39)37-36-23-28-27-16-14-13-15-25(27)18-20-29(28)43-34(40)26-19-21-30(41-2)31(22-26)42-3/h13-16,18-23H,4-12,17,24H2,1-3H3,(H,35,38)(H,37,39)	[1-[[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate	CCCCCCCCCCCC(=O)NCC(=O)NN=CC1=C(C=CC2=CC=CC=C21)OC(=O)C3=CC(=C(C=C3)OC)OC	8.30000019	4465569;6117214;9672139	PubChem:(4465569 6117214 9672139);PubChem class - safety and toxic	67108866	590.32322	636.7834375	7218_sirius_7648	7648
-7987	1	1	1	2	0.12369130695224913	-595.8572262480714	0.019095477386934675	65.95160587461426	C11H21N5O4S	[M + H]+	VSYBTUZNSYJXBK	InChI=1S/C11H21N5O4S/c12-6(4-9(17)18)11(20)16-7(10(14)19)2-1-3-15-8(13)5-21/h6-7,21H,1-5,12H2,(H2,13,15)(H2,14,19)(H,16,20)(H,17,18)	null	C(CC(C(=O)N)NC(=O)C(CC(=O)O)N)CN=C(CS)N	-5.0999999	56643099	PubChem:(56643099);PubChem class - bio and metabolites	16777218	320.13936	529.77	5044_sirius_5259	5259
-7988	1	1	1	1	0.12362507306345025	-273.68386170270173	0.9999999999999999	57.714372106282184	C21H32N2O3	[M + H]+	QFRAGDAHFBZBLN	InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)	2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)octahydroisoquinolin-2(1H)-yl]-N-propylacetamide	CCCNC(=O)CN1CCC2(CCCCC2C1C3=CC=C(C=C3)OC)O	3.0	1804986;1804987;3252622;7004540;6576408;11875281;11875282;124307217;127254165	COCONUT:(CNP0037052 CNP0378593);PubChem:(1804986 1804987 3252622 7004540 6576408 11875281 11875282 124307217 127254165);SuperNatural:(SN00071061);ZINC bio:(ZINC04062675)	3153922	361.24916	676.9309374999999	8070_sirius_8586	8586
-7989	1	1	1	1	0.12360835983046004	-389.1668720772934	0.9999999999999999	91.99066958931	C35H48O8	[M + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	597.34298	928.0525	11693_sirius_12546	12546
-7990	1	1	1	1	0.12360462512520297	-205.65046773431425	0.9904522613065326	43.75228578528303	C36H42O10	[M + H]+	WCKILHACJWNDQD	InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(38)26(29(35)39)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3	null	CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)O)OC(=O)C5=CC=CC=C5)O)(C)C	4.69999981	102441641	COCONUT:(CNP0144950);Natural Products:(UNPD225865);PubChem:(102441641)	2129922	635.28656	957.7794726975508	12165_sirius_13070	13070
-7991	1	1	1	1	0.12360134365665937	-171.0555134017797	0.9999999999999999	134.39917235269357	C20H32O11	[M + H3N + H]+	REGBMADJTTZONK	InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)	null	CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O)O	0.5	132472341;132472342	COCONUT:(CNP0237489);PubChem:(132472341 132472342);CHEBI:(140391 140383)	2097186	466.22876	348.2003125	2732_sirius_2812	2812
-7992	1	2	1	2	0.12359131643022794	-328.7135242489171	0.9452261306532663	20.469522744766074	C32H52N2O3	[M + H]+	FKRYNOKEFDLDSY	InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3	null	CC(C)C(C(=O)N(C)C1CCC2=CC3=CCC4(C(CCC4(C3C=CC2C1(C)CO)C)C(C)N(C)C)C)O	5.09333754	""	COCONUT:(CNP0088836)	2097152	513.40513	979.1	12449_sirius_13390	13390
-7993	1	1	1	1	0.12356683724300734	-163.23383317726848	0.9999999999999999	61.527791972382445	C20H42O5	[M + H]+	WPMWEFXCIYCJSA	InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3	Dodecyltetraglycol	CCCCCCCCCCCCOCCOCCOCCOCCO	4.31169176	78933;101208025;100970417;100970418	NORMAN:(NS00013816);PubChem class - food;PubChem:(78933 101208025 100970417 100970418);PubChem class - bio and metabolites;MeSH:(78933);PubChem class - safety and toxic;PubMed;KEGG Mine	8808300614	363.30958	859.0040355300903	10684_sirius_11449	11449
-7994	1	1	1	1	0.12352444269724251	-491.51879291339037	0.9999999999999999	31.28742083128796	C37H54N2O5	[M + H]+	KYXACQWGLOXQLF	InChI=1S/C37H54N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38-42H,3-12,14,16-17,21,23-25H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=CC(=CN4)C(CNCC(C)O)C5CCCC5)CO	8.45823097	""	COCONUT:(CNP0091484)	2097152	607.41149	979.99	12469_sirius_13415	13415
-7995	1	1	1	1	0.12344696690904616	-430.27984303245063	0.9999999999999999	59.70790710504308	C30H41NO4	[M + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	480.31107	894.43125	11155_sirius_11946	11946
-7996	1	7	1	2	0.12334058676359437	-509.10240184374436	0.6733668341708543	58.94921054441675	C35H47N3O6	[M + Na]+	LQYZINMWMPRFLH	InChI=1S/C35H47N3O6/c36-35-22-26(14-17-38-35)27(20-28-7-4-16-37-28)21-29(23-40)44-34-19-25(11-13-33(34)43)10-12-32(42)30-8-3-6-24(15-18-39)5-1-2-9-31(30)41/h4,7,11,13-14,16-17,19,22,24,27,29-32,37,39-43H,1-2,5,8-10,12,15,18,20-21,23H2,(H2,36,38)/p+1	null	C1CCC(C(CC#CC(C1)CCO)C(CCC2=CC(=C(C=C2)O)OC(CC(CC3=CC=CN3)C4=CC(=[NH+]C=C4)N)CO)O)O	0.0	""	COCONUT:(CNP0092676)	2097152	628.3391	732.8884375	9127_sirius_9752	9752
-7997	1	1	1	1	0.12330742877656742	-450.21251009569767	0.9999999999999999	50.94772346673004	C18H23NO6	[M + H]+	UHJAJKYQIGMBBM	InChI=1S/C18H23NO6/c1-4-23-15(21)9-12(20)8-13-16-11(5-6-19(13)2)7-14-17(18(16)22-3)25-10-24-14/h7,13H,4-6,8-10H2,1-3H3	ethyl 4-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxobutanoate	CCOC(=O)CC(=O)CC1C2=C(C3=C(C=C2CCN1C)OCO3)OC	1.70000005	904861;904862;3797073;6953566;6953567	COCONUT:(CNP0279447);PubChem:(904861 904862 3797073 6953566 6953567);SuperNatural:(SN00094902 SN00094903);ZINC bio:(ZINC20112363 ZINC20112365)	3153922	350.16031	427.30984374999997	3586_sirius_3702	3702
-7998	1	1	1	1	0.1233058497278522	-82.93757592297887	0.9999999999999999	37.82500837804057	C16H26O8	[M + H3N + H]+	ASZSYMZCLJJNIT	InChI=1S/C16H26O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5-6,11-14,16-20H,3-4,7-8H2,1-2H3,(H,21,22)	null	CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)C(=O)O	0.0	49788111	COCONUT:(CNP0301254);KNApSAcK:(29317);Natural Products:(UNPD70675 UNPD5731);PubChem:(49788111);SuperNatural:(SN00345849 SN00368431)	3178514	364.19693	312.61249999999995	2244_sirius_2303	2303
-7999	1	1	1	1	0.12327243302321546	-243.93291794866477	0.9999999999999999	59.247893988666675	C19H17N3O4	[M + H3N + H]+	HBCJQKYSHORWTR	InChI=1S/C19H17N3O4/c23-13-4-1-3-12(9-13)20-18(24)11-26-14-6-7-16-15(10-14)19(25)22-8-2-5-17(22)21-16/h1,3-4,6-7,9-10,23H,2,5,8,11H2,(H,20,24)	N-(3-hydroxyphenyl)-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide	C1CC2=NC3=C(C=C(C=C3)OCC(=O)NC4=CC(=CC=C4)O)C(=O)N2C1	1.5	17571969	COCONUT:(CNP0394342);PubChem:(17571969);SuperNatural:(SN00090712);ZINC bio:(ZINC12900653)	3153922	369.15627	187.04385620117188	747_sirius_767	767
-8000	1	1	1	1	0.12327145757106511	-316.9150238664963	0.9999999999999999	108.54316663971657	C29H50N2O2	[M + H]+	JWTWRSVTLZQQAI	InChI=1S/C29H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(32)30-27(25-31-23-18-19-24-31)29(33)26-20-15-14-16-21-26/h14-16,20-21,27,29,33H,2-13,17-19,22-25H2,1H3,(H,30,32)	Hexadecanamide,N-[(1R,2R)-2-hydroxy-2-phenyl-1-(1-pyrrolidinylmethyl)ethyl]-	CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC=CC=C2)O	8.30000019	9868804;9868805;9912030;9933875;101940853	MeSH:(9868804);PubChem:(9868804 9868805 9912030 9933875 101940853);PubMed	70	459.39521	902.1600000000001	11275_sirius_12083	12083
-8001	1	1	1	1	0.12323643970872501	-239.59145771648826	0.9999999999999999	120.36908930345373	C19H21NO4	[M + H]+	BUNXJMSRSGGQCK	InChI=1S/C19H21NO4/c1-22-16-6-4-5-14(9-16)19(21)20-8-7-13-10-17(23-2)18(24-3)11-15(13)12-20/h4-6,9-11H,7-8,12H2,1-3H3	Oprea1_390374	COC1=CC=CC(=C1)C(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	2.79999995	753497	COCONUT:(CNP0316090);PubChem:(753497);SuperNatural:(SN00044089);ZINC bio:(ZINC00205891)	3153922	328.15524	612.22	6659_sirius_7031	7031
-8002	1	1	1	2	0.12321952142406062	-490.4723382581013	0.9854271356783921	37.077136233783534	C39H48N2O7	[M + Na]+	BDGSTAANTXRHON	InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O	7.0267911	""	COCONUT:(CNP0232804)	2097152	679.33715	691.235	8295_sirius_8841	8841
-8003	1	1	1	1	0.12319782609670682	-374.75928975446845	0.9999999999999999	82.83904127130145	C26H37NO4	[M + H]+	GUFHEIAUPRGDNQ	InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3	3-O-Methyl Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O	3.68564963	6712749;9979970;13324145;13324147;13324148;11373716;46193340;59270389;59273481;57864703;58320677;70642530;71750523;90352184;89947163;95162657;101194970;101750304;102378997;118081116;118083818;118245132;118368917;118490352;118490357;129031083;129031086;130206700;130206742;131706656;134308522	PubChem:(6712749 9979970 13324145 13324147 13324148 11373716 46193340 59270389 59273481 57864703 58320677 70642530 71750523 90352184 89947163 95162657 101194970 101750304 102378997 118081116 118083818 118245132 118368917 118490352 118490357 129031083 129031086 130206700 130206742 131706656 134308522);PubChem class - safety and toxic	67108866	428.28009	666.58875	7736_sirius_8204	8204
-8004	1	1	1	2	0.12312241149175174	-234.8643956559873	0.9999999999999999	58.893984242102	C24H15N3O7	[M + H]+	KJKLQXMWCOZORW	InChI=1S/C24H15N3O7/c1-12(28)31-15-4-7-19-21(10-15)33-22-11-16(32-13(2)29)5-8-20(22)24(19)18-6-3-14(26-27-25)9-17(18)23(30)34-24/h3-11H,1-2H3	Azidofluorescein diacetate	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)N=[N+]=[N-])C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C	4.5999999	196489	MeSH:(196489);PubChem:(196489);PubMed	70	458.0984	226.58999999999997	1083_sirius_1113	1113
-8005	1	1	1	1	0.12310612443559925	-138.21444129967344	0.9999999999999999	163.7206918193584	C20H39NO3	[M + H]+	BLTCBVOJNNKFKC	InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)	C2ceramide	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O	5.5	2505;134527;5353461;5497136;6604750;10617229;10759678;12302745;11056977;10427441;16758823;129704950;131707236	NORMAN:(NS00015171);COCONUT:(CNP0046890);PubChem:(2505 134527 5353461 5497136 6604750 10617229 10759678 12302745 11056977 10427441 16758823 129704950 131707236);CHEBI:(92736 46979 91751);ZINC bio:(ZINC08830550);additional;PubChem class - bio and metabolites;MeSH:(5497136);Training Set;PubMed	19685478	342.30059	622.2584374999999	6855_sirius_7247	7247
-8006	1	1	1	1	0.12308526432788915	-829.6138172805944	0.9999999999999999	50.1415008557331	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.36952	758.10791015625	9472_sirius_10133	10133
-8007	1	2	1	4	0.12305066222578798	-551.1060216936926	0.10050251256281408	13.103179612409251	C18H18N4O4S3	[M + H]+	PLZMACAMHSKCCI	InChI=1S/C18H18N4O4S3/c23-29(24,15-4-2-8-28-15)22-13-10-26-16-12(9-25-17(13)16)21-18-19-6-5-11(20-18)14-3-1-7-27-14/h1-8,12-13,16-17,22H,9-10H2,(H,19,20,21)	N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-sulfonamide	C1C(C2C(O1)C(CO2)NS(=O)(=O)C3=CC=CS3)NC4=NC=CC(=N4)C5=CC=CS5	2.0999999	11912890	COCONUT:(CNP0051265);PubChem:(11912890);SuperNatural:(SN00012972);ZINC bio:(ZINC05433868)	3153922	451.0563	493.9771875	4460_sirius_4628	4628
-8008	1	2	1	3	0.12304927229279274	-524.5549083279644	0.9271356783919598	16.629649584358294	C33H41NO7	[M + H]+	YMUSWRDMHRSIMU	InChI=1S/C33H41NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,13,15,17,20,24-26,30,36,40H,9-12,14,16,18-19H2,1-3H3,(H,34,38)	[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(1-phenylethylamino)butanoate	CC(C1=CC=CC=C1)NC(=O)CCC(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)O	3.92576075	4965782;16404637;99569561;99569562;99569563;99569564;124902876;124902877;124902878;124902879	COCONUT:(CNP0388952);PubChem:(4965782 16404637 99569561 99569562 99569563 99569564 124902876 124902877 124902878 124902879);SuperNatural:(SN00109934 SN00109935 SN00109937 SN00109936);ZINC bio:(ZINC70700832 ZINC70700835 ZINC70700837 ZINC70700840)	3153922	564.29672	655.5108105468751	7560_sirius_8014	8014
-8009	1	2	1	1	0.12304606378718659	-790.9584552556755	0.9999999999999999	182.72800616016377	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41743	927.308046217946	11683_sirius_12536	12536
-8010	1	1	1	1	0.12304287976040193	-273.30119118486635	0.9999999999999999	76.91070198959811	C20H25NO4	[M + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	344.18609	541.324765625	5302_sirius_5539	5539
-8011	1	1	1	1	0.12301961429045921	-70.64318302694299	0.9999999999999999	278.10504585081515	C15H18O3	[M + H]+	SSRIXHPLUYPDEB	InChI=1S/C15H18O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12,14H,3-4,6-7H2,1-2H3	null	CC1=CCC(=O)C(=CC2C(CC1)C(=C)C(=O)O2)C	2.80922055	""	COCONUT:(CNP0269440);KNApSAcK:(12188);Natural Products:(UNPD142590);SuperNatural:(SN00251324)	3178512	247.13312	538.0614526367187	5239_sirius_5471	5471
-8012	1	1	1	1	0.12301490149272153	-556.1334448760962	0.0	34.25875729726761	C21H12ClN3O3	[M + H]+	JWZVNUNTFNELHL	InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)	N-[4-(2-chlorophenyl)-1,3-dioxo-2H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide	C1=CC=C(C(=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)NC=O)C5=C2C(=O)NC5=O)Cl	3.5999999	24778473	COCONUT:(CNP0290804);PubChem:(24778473);PubChem class - bio and metabolites	18874370	390.06395	513.864296875	4762_sirius_4957	4957
-8013	1	1	1	1	0.12299695674653344	-334.7459801747239	0.9969849246231154	38.930056202354336	C20H25NO8	[M + H]+	LRXKGKMIXXSWGY	InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)	null	CC(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)CC=CC2=CC=CC=C2)O	-0.400000006	50912832;137347872;139033308	PubChem:(50912832 137347872 139033308);PubChem class - bio and metabolites	16777218	408.1662	558.7163488769531	5630_sirius_5906	5906
-8014	1	1	1	1	0.12298388803324714	-815.0021888457572	0.9999999999999999	33.98882419231555	C38H60N2O4	[M + H]+	RYPDYILPNHQBAP	InChI=1S/C38H60N2O4/c1-5-9-25-39(26-10-6-2)29-19-31-43-37(41)35(33-21-15-13-16-22-33)36(34-23-17-14-18-24-34)38(42)44-32-20-30-40(27-11-7-3)28-12-8-4/h13-18,21-24,35-36H,5-12,19-20,25-32H2,1-4H3	Bis(3-(dibutylamino)propyl) 2,3-diphenylsuccinate	CCCCN(CCCC)CCCOC(=O)C(C1=CC=CC=C1)C(C2=CC=CC=C2)C(=O)OCCCN(CCCC)CCCC	9.10000038	3060794	PubChem:(3060794);PubChem class - safety and toxic	67108866	609.46296	805.63359375	10011_sirius_10721	10721
-8015	1	1	1	1	0.122965211095632	-134.62917474438026	0.9994974874371858	22.189915858187454	C23H28O8	[M + K]+	PJFZHXYACPYUQW	InChI=1S/C23H28O8/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,22,24-25H,7,10H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)O)OCO4)OC)OC)OC)OC	2.79999995	21668963	COCONUT:(CNP0259315);PubChem:(21668963);SuperNatural:(SN00163525);KEGG Mine	8593080322	471.1421	512.83	4716_sirius_4909	4909
-8016	1	1	1	1	0.12292702896030311	-394.8073021303579	0.9999999999999999	68.82739054850164	C18H23NO3S	[M + H]+	NJHZOYZJTWGSRU	InChI=1S/C18H23NO3S/c1-14(13-19-7-9-23(20,21)10-8-19)15-3-4-17-12-18(22-2)6-5-16(17)11-15/h3-6,11-12,14H,7-10,13H2,1-2H3	4-(2-(6-Methoxy-2-naphthalenyl)propyl)thiomorpholine 1,1-dioxide	CC(CN1CCS(=O)(=O)CC1)C2=CC3=C(C=C2)C=C(C=C3)OC	2.9000001	3055303	PubChem:(3055303);PubChem class - safety and toxic	67108866	334.14765	648.46375	7455_sirius_7904	7904
-8017	1	1	1	2	0.12290760853282455	-588.3057213264142	0.016582914572864323	31.633997050643153	C32H37N3O9	[M + H]+	JGBRATIZSBJSNE	InChI=1S/C32H37N3O9/c1-17(36)34-22-10-8-18-12-25(39-2)31(43-6)32(44-7)29(18)20-9-11-23(24(37)15-21(20)22)33-16-28(38)35-19-13-26(40-3)30(42-5)27(14-19)41-4/h9,11-15,22H,8,10,16H2,1-7H3,(H,33,37)(H,34,36)(H,35,38)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC(=O)NC4=CC(=C(C(=C4)OC)OC)OC)OC)OC)OC	3.27239895	75491310	PubChem:(75491310);COCONUT:(CNP0403382)	2097154	608.26288	919.0587499999999	11512_sirius_12347	12347
-8018	1	1	1	1	0.12287523196750934	-575.1630293108328	0.9999999999999999	33.89723273213468	C40H44N2O7	[M + Na]+	ISDXMFLGMQJRBT	InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3	null	CC1=CC(C2(CCC(=C(C)C)C2C(CC3(C(O3)CC1)C)OC(=O)C4=CN=CC=C4)COC(=O)CC5=CC=CC=C5)OC(=O)C6=CN=CC=C6	5.9000001	10009605;101341398	COCONUT:(CNP0218866);Natural Products:(UNPD120737);PubChem:(10009605 101341398);SuperNatural:(SN00369381)	3178498	687.30484	840.535625	10423_sirius_11166	11166
-8019	1	1	1	1	0.12287495054826794	-212.60836316435888	0.9999999999999999	83.74382931574388	C15H19NO4	[M + Na]+	TZXHQWBYPAYWEV	InChI=1S/C15H19NO4/c17-13(10-16-5-7-18-8-6-16)3-1-12-2-4-14-15(9-12)20-11-19-14/h1-4,9,13,17H,5-8,10-11H2	4-(3,4-Methylenedioxyphenyl)-1-morpholino-3-buten-2-ol	C1COCCN1CC(C=CC2=CC3=C(C=C2)OCO3)O	1.20000005	47971;6434909;24840261	PubChem:(47971 6434909 24840261);PubChem class - safety and toxic	67108866	300.12126	408.726875	3415_sirius_3528	3528
-8020	1	1	1	1	0.12283863251324363	-424.8032792004928	0.9999999999999999	66.55554572707614	C25H40N2O3	[M + H]+	DXDWXKHWFDVNBO	InChI=1S/C25H40N2O3/c1-20(2)30-23-12-9-21(10-13-23)11-14-25(28)27(17-18-29-3)19-22-7-6-16-26-15-5-4-8-24(22)26/h9-10,12-13,20,22,24H,4-8,11,14-19H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCOC)CC2CCCN3C2CCCC3	3.9000001	121541150	PubChem:(121541150);COCONUT:(CNP0410221)	2097154	417.31196	854.234375	10615_sirius_11373	11373
-8021	1	1	2	2	0.1227973610405074	-45.63131207446298	0.9999999999999999	160.88435014402805	C40H56O4	[M + H]+	SZCBXWMUOPQSOX	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3	Violaxanthin	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.80000019	92096;179930;448438;5282218;5315242;6384269;6442428;6852159;9851662;12358664;12358665;12358669;12358673;24970201;46936684;51346155;53477762;98049827;98049828;101341888;101341889;101341890;101341891;101341892;101341893;101341894;101341895;125183415;125183416;125183417;126456015;129888894;137331554	HMDB:(3101);SuperNatural:(SN00161316 SN00252178 SN00389838 SN00243596 SN00169073 SN00287069 SN00344466 SN00369947 SN00162109 SN00383399 SN00276036 SN00402622 SN00391125 SN00317376 SN00311328);additional;MeSH:(448438);Plantcyc:(CPD1F-133 CPD-7196);PubMed;COCONUT:(CNP0236120);KNApSAcK:(3787);Natural Products:(UNPD26534 UNPD40521 UNPD23057 UNPD45850 UNPD71885 UNPD150796 UNPD13417 UNPD164085 UNPD88720 UNPD56379 UNPD41793 UNPD96807 UNPD196206 UNPD48404 UNPD125011 UNPD82116);PubChem:(92096 179930 448438 5282218 5315242 6384269 6442428 6852159 9851662 12358664 12358665 12358669 12358673 24970201 46936684 51346155 53477762 98049827 98049828 101341888 101341889 101341890 101341891 101341892 101341893 101341894 101341895 125183415 125183416 125183417 126456015 129888894 137331554);CHEBI:(35305 35288);PubChem class - bio and metabolites;KEGG:(C13433 C08614);Biocyc:(CPD1F-133 CPD-7196)	20613502	601.42517	995.9124999999999	12687_sirius_13682	13682
-8022	1	3	1	1	0.12275324235242586	-503.0514131330507	0.9979899497487437	82.77197124464647	C38H57NO7	[M + H]+	FJSCIFMDQSXLCX	InChI=1S/C38H57NO7/c1-33(2)27-19-28(40)36(6)26(35(27,5)15-14-29(33)46-31(42)21-10-8-9-11-24(21)39-7)13-16-37-20-38(36,37)17-12-23(37)22-18-25(45-32(22)43)30(41)34(3,4)44/h8-11,22-23,25-30,32,39-41,43-44H,12-20H2,1-7H3	null	CC1(C(CCC2(C1CC(C3(C2CCC45C3(C4)CCC5C6CC(OC6O)C(C(C)(C)O)O)C)O)C)OC(=O)C7=CC=CC=C7NC)C	7.0	11767417;21668677;101182030;101182031	COCONUT:(CNP0240698);Natural Products:(UNPD180196 UNPD217049);PubChem:(11767417 21668677 101182030 101182031);SuperNatural:(SN00250474);PubMed	3178562	640.42155	991.94375	12649_sirius_13637	13637
-8023	1	1	1	1	0.12273777762798276	-435.2688914482219	0.0	33.2936464562723	C29H32N2O9	[M + H]+	KETRIXRSPNMILX	InChI=1S/C29H32N2O9/c1-15-9-22(33)25(35)26(40-15)18(16-5-6-21(32)23(10-16)36-3)11-24(34)30-12-19-17-7-8-31(2)13-20(17)27(37-4)29-28(19)38-14-39-29/h5-6,9-10,18,32,35H,7-8,11-14H2,1-4H3,(H,30,34)	null	CC1=CC(=O)C(=C(O1)C(CC(=O)NCC2=C3C(=C(C4=C2CCN(C4)C)OC)OCO3)C5=CC(=C(C=C5)O)OC)O	2.0999999	127253851;129603335;129603336	PubChem:(127253851 129603335 129603336);COCONUT:(CNP0207281)	2097154	553.2193	477.419375	4228_sirius_4378	4378
-8024	1	1	1	1	0.12270873776097187	-719.2065415759905	5.025125628140704E-4	24.244956847262216	C24H33N5O8	[M + H]+	ZJZSCUTVQFNHNB	InChI=1S/C24H33N5O8/c1-3-12(2)20(24(36)37)29-23(35)18(11-30)28-22(34)17(27-21(33)15(25)9-19(31)32)8-13-10-26-16-7-5-4-6-14(13)16/h4-7,10,12,15,17-18,20,26,30H,3,8-9,11,25H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)	2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid	CCC(C)C(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)O)N	-0.7263906	18253597;57411953;72200519	PubChem:(18253597 57411953 72200519);PubChem class - bio and metabolites	16777218	520.24062	312.3175	2240_sirius_2299	2299
-8025	1	1	1	1	0.12266416021109688	-52.04446523487	0.9999999999999999	28.174192560202428	C21H26O5	[M + Na]+	ASBSHOMCYZRGRD	InChI=1S/C21H26O5/c1-6-7-15-12-19(24-4)21(20(13-15)25-5)26-14(2)10-16-8-9-17(22)18(11-16)23-3/h6,8-9,11-14,22H,1,7,10H2,2-5H3	Phenol, 4-[2-[2,6-dimethoxy-4-(2-propenyl)phenoxy]propyl]-2-methoxy-	CC(CC1=CC(=C(C=C1)O)OC)OC2=C(C=C(C=C2OC)CC=C)OC	4.9000001	21770236;101682249;101682250	COCONUT:(CNP0225369);Natural Products:(UNPD102423);PubChem:(21770236 101682249 101682250)	2129922	381.16783	667.7487890625	7754_sirius_8225	8225
-8026	1	1	1	1	0.12263664224040026	-441.5083202622757	0.9999999999999999	39.62176657926432	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.26003	546.35546875	5391_sirius_5633	5633
-8027	1	1	1	1	0.12259570103439807	-330.2223222405547	0.9999999999999999	65.70517213777313	C17H20N2O4	[M + H]+	ALAZKHHIMOUNCX	InChI=1S/C17H20N2O4/c20-16(18-6-3-7-19-8-10-22-11-9-19)14-12-13-4-1-2-5-15(13)23-17(14)21/h1-2,4-5,12H,3,6-11H2,(H,18,20)	N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide	C1COCCN1CCCNC(=O)C2=CC3=CC=CC=C3OC2=O	2.0	1574677;649393	PubChem:(1574677 649393);PubMed;CHEBI:(108114)	98	317.1504	424.31375	3566_sirius_3681	3681
-8028	1	1	1	1	0.1225615535014588	-488.6102061164973	0.9999999999999999	110.8418278591888	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31181	714.4269433593751	8785_sirius_9372	9372
-8029	1	1	1	1	0.12255825135061997	-238.650510448166	0.9999999999999999	109.72720388945537	C17H29NO2	[M + H]+	JORHOTWJPJBGOM	InChI=1S/C17H29NO2/c1-11(2)14-7-6-13(4)17(9-8-12(3)10-17)15(14)18-16(19)20-5/h10-11,13-15H,6-9H2,1-5H3,(H,18,19)	null	CC1CCC(C(C12CCC(=C2)C)NC(=O)OC)C(C)C	4.30000019	10891230	COCONUT:(CNP0229101);Natural Products:(UNPD165076);PubChem:(10891230);SuperNatural:(SN00339492)	3178498	280.22766	537.793125	5233_sirius_5463	5463
-8030	1	1	1	1	0.1225556904869739	-146.5775760311618	0.9914572864321607	32.36643275948897	C18H35NO8	[M + H]+	ULFDDCMLZXCULT	InChI=1S/C18H35NO8/c1-3-4-5-6-7-24-18-17(14(19)16(23)12(9-20)26-18)27-13-8-11(21)15(22)10(2)25-13/h10-18,20-23H,3-9,19H2,1-2H3	null	CCCCCCOC1C(C(C(C(O1)CO)O)N)OC2CC(C(C(O2)C)O)O	-0.100000001	23722945	PubChem:(23722945);PubChem class - bio and metabolites	16777218	394.24432	279.51	1715_sirius_1759	1759
-8031	1	1	1	1	0.12252470085649711	-400.23034407884035	0.9994974874371858	39.10801037590645	C30H41NO6	[M + H]+	AVBUZBLOHGCPMP	InChI=1S/C30H41NO6/c1-5-31-15-17-8-11-24(36-4)30-20(17)13-22(27(30)31)29(33)14-23(35-3)19-12-21(30)25(29)26(19)37-28(32)16-6-9-18(34-2)10-7-16/h6-7,9-10,17,19-27,33H,5,8,11-15H2,1-4H3	1,16-Dimethoxy-20-ethyl-14-(4-methoxybenzoyloxy)aconitan-8,13-diol hydrochloride	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC	3.4000001	3081781	MeSH:(3081781);PubChem:(3081781);PubMed	70	512.30111	926.900625	11660_sirius_12511	12511
-8032	1	1	3	3	0.1225063339453725	-29.019168698164002	0.9999999999999999	51.91067042170591	C18H16O7	[M + H]+	CPCPHNWWTJLXKQ	InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3	5,4'',5''-trimethoxyflavone	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	2.61854148	5379265;46878517	HMDB:(37692);SuperNatural:(SN00013630);ZINC bio:(ZINC05732688);additional;Plantcyc:(CPD-12573);PubMed;NORMAN:(NS00025961);COCONUT:(CNP0227546);KNApSAcK:(3916);Natural Products:(UNPD120120);PubChem:(5379265 46878517);CHEBI:(60020 543745);PubChem class - bio and metabolites;KEGG:(C19807);Training Set;Biocyc:(CPD-12573)	20900218	345.09732	582.4334014892579	6077_sirius_6406	6406
-8033	1	1	1	1	0.12249787385693905	-101.98002234633027	0.9999999999999999	46.98563772831475	C20H20O5	[M + Na]+	FUSADYLVRMROPL	InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3	Demethylxanthohumol	CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)O)C	4.69999981	189267;6443339;25244549	HMDB:(30610);SuperNatural:(SN00258549);MeSH:(6443339);Plantcyc:(CPD-7120);PubMed;COCONUT:(CNP0139588 CNP0224000);KNApSAcK:(35575);Natural Products:(UNPD214646 UNPD15361);PubChem:(189267 6443339 25244549);CHEBI:(134302 80489);PubChem class - bio and metabolites;KEGG:(C16416);Biocyc:(CPD-7120)	20089214	363.12046	668.00125	7772_sirius_8247	8247
-8034	1	1	2	2	0.12249042997957467	-109.65699533956877	0.9999999999999999	69.71228675116507	C19H34O11	[M + H]+	KTXHXKVYQSVMQS	InChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2	Ebracteatoside D	C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.70000005	636597;20979872;22297257	COCONUT:(CNP0180945);KNApSAcK:(37084);Natural Products:(UNPD121225);PubChem:(636597 20979872 22297257);SuperNatural:(SN00248445);KEGG Mine	8593113106	439.21787	283.00748046875003	1778_sirius_1824	1824
-8035	1	1	1	3	0.12245907113616405	-456.4629484162299	0.14221105527638192	71.19918680007386	C33H42N2O6	[M + H]+	FYTSDGDSBAQTAV	InChI=1S/C33H42N2O6/c1-22(2)40-26-14-10-24(11-15-26)28-20-30(36)34(32(28)38)18-8-6-5-7-9-19-35-31(37)21-29(33(35)39)25-12-16-27(17-13-25)41-23(3)4/h10-17,22-23,28-29H,5-9,18-21H2,1-4H3	1,1''-(1,7-Heptanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione)	CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C	5.0	3087710	PubChem:(3087710);PubChem class - safety and toxic	67108866	563.31292	558.605	5619_sirius_5894	5894
-8036	1	1	1	1	0.12240819443798004	-571.5878423345392	0.9999999999999999	97.70104923175158	C28H44N2O3	[M + H]+	OKMBSTLKRRSPTR	InChI=1S/C28H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H-,29,31,32,33)/p+1	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+]1=CC(=C(C=C1)C(=O)O)C	7.30000019	49844328;49844329	Natural Products:(UNPD53923);PubChem:(49844328 49844329);SuperNatural:(SN00343214)	1081346	457.3429	900.0215512657165	11244_sirius_12047	12047
-8037	1	1	1	1	0.12236607908866355	-148.90111312194128	0.9999999999999999	94.36411241504914	C23H28O7	[M + Na]+	CDIQAHPGTJXRRX	InChI=1S/C23H28O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,19,26-27H,4-5,8-9,14H2,1-3H3	[1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate	CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC	3.29999995	21577372;56654216;91115446	COCONUT:(CNP0297841);Natural Products:(UNPD99674 UNPD5359);PubChem:(21577372 56654216 91115446);SuperNatural:(SN00265876 SN00158293);PubMed	3178562	439.17346	580.7709765625	6067_sirius_6395	6395
-8038	1	1	1	1	0.12234418168398162	-80.27440013864978	0.9999999999999999	49.68979513461933	C18H18O7	[M + K]+	LRVJBUBWGRLALK	InChI=1S/C18H18O7/c1-9-5-11(23-3)7-13(19)15(9)18(22)25-12-6-10(2)16(17(20)21)14(8-12)24-4/h5-8,19H,1-4H3,(H,20,21)	2''-O-methylevernic acid	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)OC)O)OC	3.70000005	44559637	COCONUT:(CNP0170428);Natural Products:(UNPD127291);PubChem:(44559637);SuperNatural:(SN00403011);PubMed	3178562	385.06912	610.394091796875	6624_sirius_6992	6992
-8039	1	1	2	2	0.12225281779689698	-50.413959020930385	0.9999999999999999	199.8284802083175	C15H26O2	[M - H2O + H]+	KSMZUKWIDPCGBS	InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-12,16H,5-9H2,1-4H3	Spectrum_000708	CC1(CC2C1CCC3(C(CCC2(O3)C)O)C)C	2.79999995	5176389;10823865	COCONUT:(CNP0337432);PubChem:(5176389 10823865);SuperNatural:(SN00220568);additional;Training Set;PubMed	3686466	221.19053	838.06796875	10401_sirius_11143	11143
-8040	1	1	1	6	0.12223054120275008	-295.6035390604135	0.06683417085427136	55.5278852946804	C27H23N5O5	[M + K]+	MJOHOGSCUVWOFH	InChI=1S/C27H23N5O5/c1-16-22(26(34)30(28-16)18-10-5-3-6-11-18)24(20-14-9-15-21(25(20)33)32(36)37)23-17(2)29-31(27(23)35)19-12-7-4-8-13-19/h3-15,24,28-29,33H,1-2H3	4,4''-[(2-hydroxy-3-nitrophenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)	CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=C(C(=CC=C3)[N+](=O)[O-])O)C4=C(NN(C4=O)C5=CC=CC=C5)C	5.19999981	3838798;9542480	PubChem:(3838798 9542480);PubMed;CHEBI:(114547)	98	536.1341	535.855	5184_sirius_5409	5409
-8041	1	1	1	1	0.12222524858938773	-285.46647575372447	0.9979899497487436	58.30757956298215	C34H38O11	[M + Na]+	HCRDYSMLGNXTDO	InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3	Kadangustin C	CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C=CC4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)C	4.69999981	24862692	COCONUT:(CNP0306067);KNApSAcK:(39512);Natural Products:(UNPD63198);PubChem:(24862692);SuperNatural:(SN00309130);PubMed	3178578	645.2328	818.0925	10166_sirius_10890	10890
-8042	1	1	1	1	0.12218250105729106	-73.93014179117107	0.9999999999999999	166.858583766462	C15H24O3	[M + H3N + H]+	ALIUDYHBVWJOHI	InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)6-5-7-13(4)10-15(17)18/h6,8,10,14,16H,5,7,9H2,1-4H3,(H,17,18)	(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoic acid	CC(=CC(CC(=CCCC(=CC(=O)O)C)C)O)C	3.79999995	11507101;72988273;121491204;121491205	COCONUT:(CNP0271140);Natural Products:(UNPD143690);PubChem:(11507101 72988273 121491204 121491205);SuperNatural:(SN00387382);PubMed;KEGG Mine	8593113154	270.2065	644.2637500000001	7370_sirius_7816	7816
-8043	1	5	1	5	0.12216521125252985	-325.5606890316619	0.012060301507537688	22.493179566962603	C33H32N6O2	[M + Na]+	PJSLVCLEGMNPFJ	InChI=1S/C33H32N6O2/c40-33(41)28-18-26(20-38(22-29-9-1-5-13-34-29)23-30-10-2-6-14-35-30)17-27(19-28)21-39(24-31-11-3-7-15-36-31)25-32-12-4-8-16-37-32/h1-19H,20-25H2,(H,40,41)	null	C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC3=CC(=CC(=C3)C(=O)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5	0.699999988	66690508	MeSH:(66690508);PubChem:(66690508);PubMed	70	567.24925	529.910625	5073_sirius_5291	5291
-8044	1	1	1	1	0.12208869270509742	-418.9696242751315	0.9999999999999999	78.10754704473231	C24H35NO4	[M + H]+	GGAGAVWBROLYIO	InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)	Gymnastatin H	CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	5.76499939	11258135;16091098;72772561	COCONUT:(CNP0167965);KNApSAcK:(39308);Natural Products:(UNPD153161);PubChem:(11258135 16091098 72772561);SuperNatural:(SN00279308);MeSH:(16091098);PubMed	3178582	402.26447	683.1715624999999	8169_sirius_8701	8701
-8045	1	1	1	1	0.12207166142768348	-387.5890682468842	0.9999999999999999	130.53002706801664	C27H37NO3	[M + H]+	ALYLZDHKQZUVDF	InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)	9,10-Dihydroxy-7,15-dimethyl-20-(2-hexenyl)azacycloeicosa-3,5,7,11,13,15,17-heptaen-2-one	CCCC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.4000001	132275;6439426;10387608;21585557;20839306;102601652;125121270;125121271;125121272;125121273;127034349;131873467	COCONUT:(CNP0188369);KNApSAcK:(17280);Natural Products:(UNPD117031 UNPD121747 UNPD41476);PubChem:(132275 6439426 10387608 21585557 20839306 102601652 125121270 125121271 125121272 125121273 127034349 131873467);SuperNatural:(SN00388051 SN00281599 SN00329898);MeSH:(6439426);PubChem class - safety and toxic;PubMed	70287446	424.28521	892.44875	11126_sirius_11912	11912
-8046	1	1	1	1	0.12201716239826098	-218.947960900823	0.9964824120603015	22.055498160299734	C21H36O11	[M + Na]+	WWPZHQFPLYNCMT	InChI=1S/C21H36O11/c1-20(2,27)12-5-3-11(4-6-12)7-29-18-16(25)15(24)14(23)13(32-18)8-30-19-17(26)21(28,9-22)10-31-19/h3,12-19,22-28H,4-10H2,1-2H3	null	CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O	-1.60425627	""	COCONUT:(CNP0288943);Natural Products:(UNPD19365);SuperNatural:(SN00226954)	3178496	487.21582	327.61125000000004	2468_sirius_2541	2541
-8047	1	1	1	1	0.12201486006517906	-659.8225488999582	0.9999999999999999	25.183174007262902	C33H38N2O7	[M + Na]+	HUYGDQFSCQWBDU	InChI=1S/C33H38N2O7/c1-18-14-21(36)27-22(39-18)16-23-26(28(27)37)20-8-4-5-12-33(30(38)40-29(20)31(2,3)41-23)24(42-33)17-32(10-6-7-11-32)19-9-13-35-25(34)15-19/h9,13-16,20,24,29,37H,4-8,10-12,17H2,1-3H3,(H2,34,35)/p+1	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C4C3CCCCC5(C(O5)CC6(CCCC6)C7=CC(=[NH+]C=C7)N)C(=O)O4)(C)C)O	0.0	""	COCONUT:(CNP0010817 CNP0383366);SuperNatural:(SN00173990)	3145728	597.25828	623.985	6899_sirius_7294	7294
-8048	1	3	1	4	0.12199811216425493	-662.5165109731538	0.4633165829145729	72.18192794167932	C30H36N2O11	[M + Na]+	LDYSRGYRGVPFMK	InChI=1S/C30H37N2O11/c1-16-10-22(35)19-11-17-12-25(29(2,3)42-26(17)18(6-9-33)27(19)41-16)43-40-14-24(37)30(39,28(38)23(36)13-34)15-32-8-5-20-21(32)4-7-31-20/h4-5,7-8,10-11,23-25,28,33-34,36-39H,6,9,12-15H2,1-3H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C)OOCC(C(C[N+]4=C5C=CN=C5C=C4)(C(C(CO)O)O)O)O)CCO	0.695797265	""	COCONUT:(CNP0280447);SuperNatural:(SN00173873)	3145728	623.22233	429.83687499999996	3612_sirius_3729	3729
-8049	1	1	1	1	0.12195725858080751	-745.3388901046566	0.9999999999999999	93.10922875284804	C40H64N2O2	[M + H]+	BQDZMZRUXNFTQT	InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3	Bolazina	CC1CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=NN=C5CC6CCC7C8CCC(C8(CCC7C6(CC5C)C)C)O)C	9.19999981	4594169;6159365;10348670;20055426;16396252;57459016;66846730;71965865;91518099;99568970;99568971;99568972;99568973;124901800;124901803;124901806;124901810	COCONUT:(CNP0364743);PubChem:(4594169 6159365 10348670 20055426 16396252 57459016 66846730 71965865 91518099 99568970 99568971 99568972 99568973 124901800 124901803 124901806 124901810);SuperNatural:(SN00106730 SN00106727 SN00106728 SN00106729);ZINC bio:(ZINC70669786 ZINC70669787 ZINC70669788 ZINC70669789)	3153922	605.50496	882.06546875	10985_sirius_11764	11764
-8050	1	1	1	6	0.12192841007319338	-355.3991712041986	0.5552763819095478	57.93132353572255	C43H81NO5	[M + H]+	MAMFFVPDKNKODD	InChI=1S/C43H82NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,45H,4-17,22-41H2,1-3H3/q+1	2-hydroxyethyl-methyl-bis[2-[(E)-octadec-9-enoyl]oxyethyl]azanium	CCCCCCCCC=CCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCC=CCCCCCCCC	14.3000002	9832289;22460438;54062171	PubChem:(9832289 22460438 54062171);NORMAN:(NS00065813)	262146	692.61698	988.49625	12606_sirius_13583	13583
-8051	1	1	1	1	0.12191163582406558	-279.0215920315973	0.9999999999999999	81.31633980153795	C34H38O11	[M + H]+	HCRDYSMLGNXTDO	InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3	Kadangustin C	CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C=CC4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)C	4.69999981	24862692	COCONUT:(CNP0306067);KNApSAcK:(39512);Natural Products:(UNPD63198);PubChem:(24862692);SuperNatural:(SN00309130);PubMed	3178578	623.25091	818.1950094401836	10167_sirius_10891	10891
-8052	1	2	1	1	0.12176575301041584	-537.5039040581275	0.8864321608040202	21.624592244684166	C40H44N2O7	[M + Na]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	687.30471	666.2275	7725_sirius_8193	8193
-8053	1	1	1	1	0.12175711025187638	-467.996468813689	0.9999999999999999	44.535641003035366	C32H38N2O7	[M + H]+	KWDIGKUCEHIVKR	InChI=1S/C32H38N2O7/c1-5-34-16-20-13-27(37)28(39-11-10-33-3)15-25(20)32-26(17-40-18(2)35)24-9-8-22-23(31(24)41-32)7-6-19-12-21(36)14-29(38-4)30(19)22/h8-9,12-15,26,32-34,36-37H,5-7,10-11,16-17H2,1-4H3	null	CCNCC1=CC(=C(C=C1C2C(C3=C(O2)C4=C(C=C3)C5=C(CC4)C=C(C=C5OC)O)COC(=O)C)OCCNC)O	4.49451876	""	COCONUT:(CNP0100206 CNP0170573);SuperNatural:(SN00171600)	3145728	563.2755	590.6399999999999	6265_sirius_6606	6606
-8054	1	1	1	1	0.12166473803451144	-277.48076471215234	0.5834170854271357	94.98175886632234	C26H19NO7	[M + H]+	YNRRJRCQRJXROH	InChI=1S/C26H19NO7/c1-30-16-9-7-15(8-10-16)27-25(28)24-21(14-6-11-19-20(12-14)32-13-31-19)22-23(34-24)17-4-2-3-5-18(17)33-26(22)29/h2-12,21,24H,13H2,1H3,(H,27,28)	null	COC1=CC=C(C=C1)NC(=O)C2C(C3=C(O2)C4=CC=CC=C4OC3=O)C5=CC6=C(C=C5)OCO6	3.79999995	71827240;97423851;97423850;97423852;97423853	PubChem:(71827240 97423851 97423850 97423852 97423853);COCONUT:(CNP0401474)	2097154	458.12408	402.5875	3357_sirius_3468	3468
-8055	1	1	1	1	0.12166026395750629	-237.04353703449033	0.9999999999999999	93.15797485557373	C16H19NO4	[M + H]+	YQXUGVCMIWBNGS	InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3	1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-2-one	COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2=O)OC	2.0	442784;5281768;92859051	COCONUT:(CNP0085469);KNApSAcK:(2732);PubChem:(442784 5281768 92859051);SuperNatural:(SN00213579);CHEBI:(1336);KEGG Mine	8593080370	290.13922	587.3109228515625	6153_sirius_6486	6486
-8056	1	1	2	2	0.12164423044711405	-51.73586588698388	0.9999999999999999	221.47991012336095	C13H24O3	[M - H2O + H]+	VCQPBSIAFYGMDJ	InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h9,11,14H,1-8,10,12H2,(H,15,16)	null	C(CCCCCO)CCCCC=CC(=O)O	3.79999995	86289799;89852957	PubChem:(86289799 89852957);CHEBI:(79165)	34	211.16957	340.0029296875	2622_sirius_2701	2701
-8057	1	1	1	2	0.12163230184418654	-180.28935055833563	0.9824120603015077	30.122950218577422	C16H21NO4	[M + Na]+	KXYLSMLCIXWDPY	InChI=1S/C16H21NO4/c1-3-13-11-17(8-9-21-13)16(19)7-5-12-4-6-14(18)15(10-12)20-2/h4-7,10,13,18H,3,8-9,11H2,1-2H3	Morpholine, 2-ethyl-4-(4-hydroxy-3-methoxycinnamoyl)-	CCC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)O)OC	2.0	6444742	PubChem:(6444742);PubChem class - safety and toxic	67108866	314.13681	529.636651611328	5068_sirius_5286	5286
-8058	1	1	1	1	0.1216092558975856	-291.00677566792467	0.9999999999999999	79.80458515408141	C14H21N3O4	[M + H]+	SPNQRCTZKIBOAX	InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3	Rutralin	CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]	5.0999999	36565;76956338;76956339	ZINC bio:(ZINC05316952 ZINC05317045);additional;HSDB:(33629-47-9);MeSH:(36565);PubMed;NORMAN:(NS00000101);PubChem:(36565 76956338 76956339);CHEBI:(81847);PubChem class - bio and metabolites;KEGG:(C18582);PubChem class - safety and toxic;Training Set	84697958	296.16125	249.718857421875	1324_sirius_1358	1358
-8059	1	1	1	1	0.12158617778219521	-47.79246272918957	0.9999999999999999	198.75188641103043	C22H28O6	[M - H2O + H]+	PICOUNAPKDEPCA	InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3	Gomisin-J	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O	4.5999999	73158;3001657;3001686;51543810	COCONUT:(CNP0224422);KNApSAcK:(712);Natural Products:(UNPD95658 UNPD60306);PubChem:(73158 3001657 3001686 51543810);SuperNatural:(SN00021276 SN00024264 SN00021277);ZINC bio:(ZINC15262525 ZINC15262528 ZINC17779008);additional;MeSH:(73158 3001686);Training Set;PubMed	3727446	371.18503	603.0275	6436_sirius_6787	6787
-8060	1	1	1	2	0.12149486816700668	-199.59274347784702	0.8668341708542715	94.30376461024443	C29H43N7O7	[M + H]+	YQUGAGPEHCPZLP	InChI=1S/C29H43N7O7/c37-18-19-6-2-12-33(19)24(38)16-31-27(41)22-9-4-15-36(22)29(43)23-10-5-13-34(23)25(39)17-32-26(40)21-8-3-14-35(21)28(42)20-7-1-11-30-20/h18-23,30H,1-17H2,(H,31,41)(H,32,40)	(2S)-N-[2-[(2S)-2-[(2S)-2-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide	C1CC(NC1)C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)N5CCCC5C=O	-1.29999995	446362	PubChem:(446362);PubChem class - bio and metabolites	16777218	602.32958	634.5684375000001	7153_sirius_7573	7573
-8061	1	1	1	1	0.12147260387004424	-65.53296914677239	0.9999999999999999	96.43941209548453	C15H20O4	[M - H4O2 + H]+	SKXYOUKPVUIPFP	InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3	(3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-3a,4,4a,5,6,8,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one	CC1(CC=C2C1CC3C(CC2(C)O)OC(=O)C3=C)O	0.5	10890725;50941544;50941632;53317933;101683476	COCONUT:(CNP0237894);Natural Products:(UNPD167821 UNPD183337 UNPD95150 UNPD94648 UNPD113903 UNPD197109);PubChem:(10890725 50941544 50941632 53317933 101683476);SuperNatural:(SN00326392 SN00251731 SN00261827 SN00343293 SN00400936);CHEBI:(69333);MeSH:(50941544);PubMed	3178598	229.12279	326.435	2444_sirius_2516	2516
-8062	1	1	1	1	0.12140151128816619	-352.64492557646327	0.9999999999999999	34.92295117287529	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16618	219.92640625	1021_sirius_1050	1050
-8063	1	1	1	1	0.12133778719834439	-208.50026944253935	0.9999999999999999	46.998430644666406	C36H40N2O6	[M + Na]+	FDABVSXGAMFQQH	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	Magnoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	6.0	159911;362563;440585;12300056;25201442;46931116;71773384;90658565	SuperNatural:(SN00402132 SN00316130 SN00288760);MeSH:(159911 362563 440585);Plantcyc:(BERBAMUNINE CPD-8925);PubMed;COCONUT:(CNP0147103 CNP0176880);KNApSAcK:(25262);Natural Products:(UNPD131782 UNPD49313 UNPD100435);PubChem:(159911 362563 440585 12300056 25201442 46931116 71773384 90658565);CHEBI:(16777 6642 5568 57894);PubChem class - bio and metabolites;KEGG:(C06511 C05177 C06515);Biocyc:(CPD-8925 BERBAMUNINE)	20089206	619.27864	794.2058590364456	9893_sirius_10591	10591
-8064	1	1	1	1	0.1213216506065372	-211.53460782346983	0.9999999999999999	72.99249076275642	C25H38O13	[M + H3N + H]+	RAFQUZGNZKLGQR	InChI=1S/C25H38O13/c1-10-7-12(27)8-25(3,4)13(10)6-5-11(2)35-24-21(17(30)15(28)14(9-26)36-24)38-23-19(32)16(29)18(31)20(37-23)22(33)34/h5-7,11,13-21,23-24,26,28-32H,8-9H2,1-4H3,(H,33,34)	null	CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)(C)C	-1.29999995	102066361	COCONUT:(CNP0135415);Natural Products:(UNPD197120);PubChem:(102066361);SuperNatural:(SN00349553)	3178498	564.26606	354.265	2799_sirius_2882	2882
-8065	1	5	1	7	0.12130970270301142	-426.94665535618435	0.02663316582914573	29.531070080746698	C25H44N4O2	[M + Na]+	NMCJLWHQVDLBQO	InChI=1S/C25H44N4O2/c1-6-10-16-28(17-11-7-2)24(30)26-22-15-14-21(5)23(20-22)27-25(31)29(18-12-8-3)19-13-9-4/h14-15,20H,6-13,16-19H2,1-5H3,(H,26,30)(H,27,31)	Urea, N,N''''-(4-methyl-1,3-phenylene)bis[N'',N''-dibutyl-	CCCCN(CCCC)C(=O)NC1=CC(=C(C=C1)C)NC(=O)N(CCCC)CCCC	5.69999981	4152056;112758600;117065511	PubChem:(4152056 112758600 117065511);PubChem class - safety and toxic	67108866	455.33532	1010.79	12847_sirius_13858	13858
-8066	1	1	3	3	0.12129228545532007	-322.12130970484327	0.9999999999999999	41.293428158129615	C19H25NO5	[M - H2O + H]+	OIQCDISPLMCAFM	InChI=1S/C19H25NO5/c1-21-15-7-4-5-8-16(15)24-13-11-20-12-14-25-19-17(22-2)9-6-10-18(19)23-3/h4-10,20H,11-14H2,1-3H3	N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)ethanamine	COC1=C(C(=CC=C1)OC)OCCNCCOC2=CC=CC=C2OC	3.0	134864	MeSH:(134864);PubChem:(134864);PubMed	70	330.17083	443.4978125	3830_sirius_3955	3955
-8067	1	1	1	1	0.12127578020445479	-720.7262464792672	0.9999999999999999	35.5112766671282	C32H38N2O10	[M + H]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	611.26025	619.99671875	6819_sirius_7209	7209
-8068	1	1	1	1	0.12126678319140638	-254.98827895729153	0.9999999999999999	95.65021769023178	C24H32O11	[M + H]+	MUSIFZWMEZQSMO	InChI=1S/C24H32O11/c1-32-17-9-12(3-5-15(17)27)14(7-8-25)23(13-4-6-16(28)18(10-13)33-2)35-24-22(31)21(30)20(29)19(11-26)34-24/h3-6,9-10,14,19-31H,7-8,11H2,1-2H3	null	COC1=C(C=CC(=C1)C(CCO)C(C2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	0.100000001	10648928;10767565	COCONUT:(CNP0185266);Natural Products:(UNPD90090 UNPD46538);PubChem:(10648928 10767565);SuperNatural:(SN00316897)	3178498	497.20229	434.36462707519536	3658_sirius_3776	3776
-8069	1	1	2	2	0.12118588424403615	-338.6184651116035	0.9999999999999999	59.616810558283134	C19H23NO4	[M + H]+	QXYJIQLZPDPCPZ	InChI=1S/C19H23NO4/c1-23-16-7-3-14(4-8-16)11-12-20-19(22)10-6-15-5-9-17(21)18(13-15)24-2/h3-5,7-9,13,21H,6,10-12H2,1-2H3,(H,20,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)O)OC	3.39940381	102585862	COCONUT:(CNP0415070);Natural Products:(UNPD191258);PubChem:(102585862)	2129922	330.17093	434.43625	3655_sirius_3773	3773
-8070	1	1	1	1	0.12112040481345815	-71.65651721890764	0.9999999999999999	22.602628319856642	C20H20O5	[M + Na]+	LPEPZZAVFJPLNZ	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3	Flavaprenin	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)C	4.30000019	509245;676407;480764;25200892	SuperNatural:(SN00269818 SN00155728);ZINC bio:(ZINC00039451 ZINC00039452);additional;MeSH:(480764 509245);Plantcyc:(CPD-9440);PubMed;COCONUT:(CNP0273317);KNApSAcK:(8245);Natural Products:(UNPD99949 UNPD180221);PubChem:(509245 676407 480764 25200892);CHEBI:(58812 50207);PubChem class - bio and metabolites;KEGG:(C18023);Training Set;PubChem class - drug;Biocyc:(CPD-9440)	54192502	363.12048	551.8403169250488	5485_sirius_5742	5742
-8071	1	1	1	1	0.12111999840970748	-816.3223796692637	0.9999999999999999	180.30683276021156	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41767	875.6897840055171	10899_sirius_11673	11673
-8072	1	1	1	1	0.12110467303772347	-546.8306045636562	0.9999999999999999	64.41299379980806	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27536	631.20619140625	7079_sirius_7489	7489
-8073	1	1	1	1	0.12109467083757466	-288.46415313127216	0.9989949748743717	35.1002088773963	C17H15NO7	[M + H]+	CPZAYBBKCUHCEH	InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)	Oprea1_488532	CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)C(=O)O)OC	2.20000005	666497;54706642	PubChem:(666497 54706642);PubMed;CHEBI:(112212)	98	346.09364	481.3425	4282_sirius_4438	4438
-8074	1	1	1	1	0.12106392462720823	-688.052354144924	0.9999999999999999	150.18492071062798	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41397	666.0250000000001	7709_sirius_8177	8177
-8075	1	1	1	1	0.12099973239720928	-486.04489760553014	0.9999999999999999	24.97732257947561	C25H47NO	[M + H]+	MBVLRVYSMBKXHE	InChI=1S/C25H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h22-24H,3-21H2,1-2H3/p+1	null	CCCCCCCCCCCCCCCC1CC(=O)C2CCCCC2[NH+]1C	0.0	""	COCONUT:(CNP0297694)	2097152	378.37369	879.6912500000001	10953_sirius_11728	11728
-8076	1	4	1	3	0.12099799140076203	-92.44842698892889	0.6321608040201006	43.143060579825814	C14H18O8	[M + Na]+	YHJWCNZGHBFVTB	InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)	null	C1=CC(=CC=C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	-0.724923313	14352568;102048590;129848340;134833707;134834020	COCONUT:(CNP0326303);Natural Products:(UNPD89275);Training Set;PubChem:(14352568 102048590 129848340 134833707 134834020);SuperNatural:(SN00246273)	3194882	337.08981	166.29153421176596	640_sirius_657	657
-8077	1	1	1	1	0.12099676983627293	-191.82692151323832	0.9999999999999999	14.301838545654178	C14H17NO2	[M + Na]+	PNOOWJWGNVEQPV	InChI=1S/C14H17NO2/c1-3-17-13(16)9-10-14(2,11-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3	ethyl 4-cyano-4-phenylpentanoate	CCOC(=O)CCC(C)(C#N)C1=CC=CC=C1	2.5	99001;92153535;92173414	NORMAN:(NS00044897);PubChem class - safety and toxic;PubChem:(99001 92153535 92173414)	67371010	254.11547	506.93684509277347	4623_sirius_4810	4810
-8078	1	1	1	1	0.12097354827847079	-788.7266266500204	0.9999999999999999	169.80556157492927	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41728	890.0588726692752	11087_sirius_11872	11872
-8079	1	1	2	2	0.12094905751294138	-63.013950656142754	0.9999999999999999	154.50657450325215	C22H26O6	[M + H]+	YCVPIUIGBBJALE	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3	null	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C(=C3)OC)OCO4)C	4.19999981	76310171;76310172	COCONUT:(CNP0244585);Natural Products:(UNPD219578 UNPD221701);PubChem:(76310171 76310172);PubMed	2129986	387.18095	665.2425000000001	7691_sirius_8156	8156
-8080	1	1	1	1	0.12092743765164247	-224.42232629041698	0.9999999999999999	62.92963042478382	C14H17NO2	[M - H2O + H]+	AHKAOMZZTQULDS	InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2	Oxilidin	C1CN2CCC1C(C2)OC(=O)C3=CC=CC=C3	2.4000001	65630;6918882;6918883;6928652;6928653;78422632	MeSH:(65630);PubChem:(65630 6918882 6918883 6928652 6928653 78422632);PubMed	70	214.12297	438.44695800781244	3723_sirius_3843	3843
-8081	1	1	1	1	0.12091604126076765	-267.92384359240407	0.0	29.86818441396845	C19H27NO7	[M + H]+	FKDPVQYTQVJUGD	InChI=1S/C19H27NO7/c1-4-13-9-12(2)19(25,11-21)18(24)26-10-14-5-7-20(3)8-6-15(16(14)22)27-17(13)23/h4-5,12,15,21,25H,6-11H2,1-3H3	null	CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(CO)O)C	0.899999976	12041879	COCONUT:(CNP0242115);Natural Products:(UNPD77644 UNPD195090);PubChem:(12041879);SuperNatural:(SN00317888 SN00254028);PubMed;KEGG Mine	8593113154	382.18679	325.22875	2419_sirius_2489	2489
-8082	1	1	1	1	0.120913452185667	-347.7407843757239	0.9994974874371858	83.84217226954964	C27H31NO6	[M + H3N + H]+	HAOKTXOIGZTZHY	InChI=1S/C27H31NO6/c1-31-21-10-8-19(16-23(21)32-2)26-20-5-3-4-12-27(20,30)13-14-28(26)25(29)11-7-18-6-9-22-24(15-18)34-17-33-22/h6-11,15-16,20,26,30H,3-5,12-14,17H2,1-2H3	3-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one	COC1=C(C=C(C=C1)C2C3CCCCC3(CCN2C(=O)C=CC4=CC5=C(C=C4)OCO5)O)OC	4.0999999	3771511;6569002;16399386;124385448;124405188;127254134	COCONUT:(CNP0377923);PubChem:(3771511 6569002 16399386 124385448 124405188 127254134);SuperNatural:(SN00082235);ZINC bio:(ZINC08917704)	3153922	483.24947	726.8009375	9024_sirius_9639	9639
-8083	1	1	1	1	0.12086843714004915	-96.40635232294106	0.9999999999999999	192.60167393978	C15H22O2	[M + H]+	AXGJIHAKGFPXOX	InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3	Buddledin B	CC1=CCCC(=C)C2CC(C2C(C1=O)O)(C)C	2.9000001	329719;5996475;5384207;6443194;44593338	COCONUT:(CNP0109835);KNApSAcK:(12487);Natural Products:(UNPD35106);PubChem:(329719 5996475 5384207 6443194 44593338);SuperNatural:(SN00303438);PubMed;KEGG Mine	8593113170	235.16963	572.9211126708983	5850_sirius_6144	6144
-8084	1	1	1	1	0.12082850468133827	-150.22576779191613	0.9999999999999999	53.89608832131704	C12H13NO	[M + Na]+	ONYGGMPQUGWDMY	InChI=1S/C12H13NO/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8H,2-4H2,1H3	null	CC1=CC=C(C=C1)C(=O)CCCC#N	2.0	71675989	COCONUT:(CNP0061652);PubChem:(71675989);ZINC bio:(ZINC41203882)	2105346	210.08902	648.56	7444_sirius_7893	7893
-8085	1	1	1	1	0.12079162205565615	-193.86254212469234	0.992964824120603	51.354694338951184	C21H40N2O3	[M + Na]+	GMLSNKCWIYMGPT	InChI=1S/C21H40N2O3/c1-5-7-8-9-21(26)23-11-10-18(17(6-2)14-23)13-20(25)22-19(15-24)12-16(3)4/h16-19,24H,5-15H2,1-4H3,(H,22,25)	2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide	CCCCCC(=O)N1CCC(C(C1)CC)CC(=O)NC(CC(C)C)CO	3.5	7673423	COCONUT:(CNP0065623);PubChem:(7673423);SuperNatural:(SN00012200);ZINC bio:(ZINC05412803)	3153922	391.29418	909.2537500000001	11354_sirius_12166	12166
-8086	1	1	1	1	0.12077442675851341	-606.318472598151	0.9999999999999999	49.12138663870993	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33808	823.10875	10225_sirius_10958	10958
-8087	1	1	1	1	0.12071325288135464	-239.915819249868	0.9999999999999999	67.02301824372297	C13H15NO4S	[M + H]+	HEVXYJIQQRXSEG	InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)	3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C=CC(=O)O	1.5	939777;939778;4746731;5605223	COCONUT:(CNP0373661);Training Set;PubChem:(939777 939778 4746731 5605223)	2113538	282.08019	338.17615234375	2588_sirius_2666	2666
-8088	1	1	1	1	0.12066922678226262	-277.7410621867852	0.9994974874371858	26.36298172141024	C19H23NO3	[M + Na]+	GMSYENSSZAKFJO	InChI=1S/C19H23NO3/c1-14-4-9-18(15(2)12-14)23-13-19(21)20-11-10-16-5-7-17(22-3)8-6-16/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)	Ambcb5853371	CC1=CC(=C(C=C1)OCC(=O)NCCC2=CC=C(C=C2)OC)C	3.9000001	2872843	PubChem:(2872843);PubChem class - safety and toxic	67108866	336.15736	666.8850843048795	7730_sirius_8198	8198
-8089	1	1	1	1	0.12066571030722399	-422.69072824679597	0.9999999999999999	46.370837510910526	C18H23NO6	[M + H]+	UHJAJKYQIGMBBM	InChI=1S/C18H23NO6/c1-4-23-15(21)9-12(20)8-13-16-11(5-6-19(13)2)7-14-17(18(16)22-3)25-10-24-14/h7,13H,4-6,8-10H2,1-3H3	ethyl 4-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxobutanoate	CCOC(=O)CC(=O)CC1C2=C(C3=C(C=C2CCN1C)OCO3)OC	1.70000005	904861;904862;3797073;6953566;6953567	COCONUT:(CNP0279447);PubChem:(904861 904862 3797073 6953566 6953567);SuperNatural:(SN00094902 SN00094903);ZINC bio:(ZINC20112363 ZINC20112365)	3153922	350.16068	463.9063583374023	4058_sirius_4199	4199
-8090	1	1	1	1	0.12056319117525421	-257.8642542660127	0.9999999999999999	198.27138851341024	C23H26O6	[M + H]+	BVSZAUUZUURPHD	InChI=1S/C23H26O6/c1-19(2)18-23(26)29-22(15-17-28-21(4)25)14-12-10-8-6-5-7-9-11-13-16-27-20(3)24/h8,10-14,18,22H,15-17H2,1-4H3	null	CC(=CC(=O)OC(CCOC(=O)C)C=CC=CC#CC#CC=CCOC(=O)C)C	4.0999999	132941088	COCONUT:(CNP0123865);Natural Products:(UNPD221807 UNPD217608);PubChem:(132941088)	2129922	399.18088	673.1928125	7946_sirius_8446	8446
-8091	1	1	1	1	0.12051144830571346	-199.52967962447053	0.9999999999999999	48.20063224211908	C15H18O11	[M + H]+	PYVSGLYDYIOYFE	InChI=1S/C15H18O11/c16-6-3-5(1-2-8(17)18)4-7(9(6)19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h3-4,10-13,15-16,19-22H,1-2H2,(H,17,18)(H,23,24)	null	C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)O	-0.899999976	131834386	HMDB:(128011);PubChem:(131834386);PubChem class - bio and metabolites	16777226	375.09297	213.553125	952_sirius_978	978
-8092	1	2	1	5	0.1205022089579353	-409.6083503954122	0.6170854271356784	31.87612240697694	C32H36N2O8	[M + H]+	RVZRFXQNUIMNED	InChI=1S/C32H36N2O8/c1-22(2)18-28(30(36)39-3)33-29(35)27(34-31(37)40-20-24-10-6-4-7-11-24)19-23-14-16-26(17-15-23)42-32(38)41-21-25-12-8-5-9-13-25/h4-17,22,27-28H,18-21H2,1-3H3,(H,33,35)(H,34,37)	methyl 4-methyl-2-[[2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]pentanoate	CC(C)CC(C(=O)OC)NC(=O)C(CC1=CC=C(C=C1)OC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	6.0999999	4098448;45049974;98172482;98172483	PubChem:(4098448 45049974 98172482 98172483);PubChem class - safety and toxic	67108866	577.25534	491.58265625	4421_sirius_4586	4586
-8093	1	1	1	1	0.12048134413122362	-377.17861868867675	0.0	51.21069917074956	C23H33NO4S	[M + H]+	IPDUMYRKLCXLQE	InChI=1S/C23H33NO4S/c1-19(2)7-6-8-20(3)14-17-28-22-11-9-21(10-12-22)13-16-24(4)23(25)15-18-29(5,26)27/h7,9-12,14-15,18H,6,8,13,16-17H2,1-5H3	null	CC(=CCCC(=CCOC1=CC=C(C=C1)CCN(C)C(=O)C=CS(=O)(=O)C)C)C	4.5	15460080	COCONUT:(CNP0275921);Natural Products:(UNPD147099);PubChem:(15460080)	2129922	420.22067	712.2075	8740_sirius_9322	9322
-8094	1	2	1	2	0.12045938724427219	-267.98837707756326	0.011557788944723618	36.94184914001047	C28H27N5O2	[M + Na]+	RQRCJFYDZSZZQG	InChI=1S/C28H27N5O2/c1-20-7-6-8-21(17-20)31-15-13-30(14-16-31)19-33-25-12-5-4-11-24(25)29-26(33)18-32-27(34)22-9-2-3-10-23(22)28(32)35/h2-12,17H,13-16,18-19H2,1H3	2-[[1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]benzimidazol-2-yl]methyl]isoindole-1,3-dione	CC1=CC(=CC=C1)N2CCN(CC2)CN3C4=CC=CC=C4N=C3CN5C(=O)C6=CC=CC=C6C5=O	4.0	3087656	PubChem:(3087656);PubChem class - safety and toxic	67108866	488.20489	690.0975000000001	8296_sirius_8842	8842
-8095	1	1	1	1	0.12041261628700893	-357.27993539196586	0.9999999999999999	76.63056110521882	C21H34O14	[M + H3N + H]+	KOLOMSABBRXWTM	InChI=1S/C21H34O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-2,7-30H,3-6H2	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol	C1C(C2C(C1O)C=COC2OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)CO	-4.30000019	11968295	COCONUT:(CNP0093095);PubChem:(11968295);SuperNatural:(SN00169030)	3145730	528.22943	278.60654296875	1703_sirius_1747	1747
-8096	1	1	1	1	0.12036256746355528	-232.2143104166389	0.9999999999999999	61.1522632808815	C16H18N2O4	[M + H]+	OBWUWGXJXZERGL	InChI=1S/C16H18N2O4/c1-10-14(15(19)22-3)12(18-16(20)17-10)9-8-11-6-4-5-7-13(11)21-2/h4-9,12H,1-3H3,(H2,17,18,20)	Oprea1_191815	CC1=C(C(NC(=O)N1)C=CC2=CC=CC=C2OC)C(=O)OC	1.60000002	799326;799328;799330;2917686;5734387;92921384;92921385	COCONUT:(CNP0371095);PubChem:(799326 799328 799330 2917686 5734387 92921384 92921385);SuperNatural:(SN00044737);ZINC bio:(ZINC00305176)	3153922	303.1344	67.70699830831134	307_sirius_315	315
-8097	1	1	1	2	0.12032938339061582	-161.55394385936742	0.9748743718592965	56.88625371869891	C13H26N6O4	[M + Na]+	COYSIHFOCOMGCF	InChI=1S/C13H26N6O4/c1-7(2)10(14)12(23)19-8(4-3-5-17-13(15)16)11(22)18-6-9(20)21/h7-8,10H,3-6,14H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H4,15,16,17)	Glycine, L-valyl-L-arginyl-	CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)N	-4.0999999	9923573;18232237	COCONUT:(CNP0133693);Natural Products:(UNPD172178);PubChem:(9923573 18232237);SuperNatural:(SN00369586)	3178498	353.19185	720.6412500000001	8922_sirius_9525	9525
-8098	1	1	1	1	0.12017700774260794	-243.0959725278053	0.9974874371859297	17.20923133789539	C24H37NO4	[M + Na]+	XUZVCGMBHIPIFK	InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h7-8,15-18,22,26H,2-6,9-14,19H2,1H3,(H,25,27)(H,28,29)	null	CCCCCCC=CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.5999999	10739937	COCONUT:(CNP0333437);Natural Products:(UNPD119049);PubChem:(10739937);SuperNatural:(SN00251334)	3178498	426.26199	817.7903125	10156_sirius_10879	10879
-8099	1	1	1	1	0.12017179233996975	-406.96391791437344	0.9999999999999999	21.42828825413493	C31H52N2O3	[M + H]+	OBEQTYAHIYKMOQ	InChI=1S/C31H52N2O3/c1-19(2)18-28(35)33(9)27-15-17-31(6)25-14-16-30(5)23(20(3)32(7)8)12-13-24(30)22(25)10-11-26(31)29(27)36-21(4)34/h18,20,22-27,29H,10-17H2,1-9H3	[(4R,10R,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-[methyl(3-methylbut-2-enoyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C)N(C)C(=O)C=C(C)C)C)C)N(C)C	6.9000001	5320367;12313883;10391285	COCONUT:(CNP0123329 CNP0402991);Natural Products:(UNPD127078 UNPD44397);PubChem:(5320367 12313883 10391285);SuperNatural:(SN00162585 SN00399222 SN00326927)	3178498	501.40536	983.69375	12531_sirius_13496	13496
-8100	1	1	1	1	0.12016567920928645	-293.3453414390847	0.9999999999999999	62.14477589499957	C17H19NO6	[M + H]+	ZVUJEENVXQANNH	InChI=1S/C17H19NO6/c1-21-13-5-4-11(8-14(13)22-2)6-7-18-17(20)15-9-12(19)16(23-3)10-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,20)	N-(3,4-dimethoxyphenethyl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=O)C(=CO2)OC)OC	1.70000005	27378218	COCONUT:(CNP0397169);PubChem:(27378218);SuperNatural:(SN00092491);PubMed;ZINC bio:(ZINC16850758)	3153986	334.12896	437.1925366210937	3688_sirius_3806	3806
-8101	1	1	3	3	0.12015608397191917	-58.87161531956464	0.9999999999999999	227.96991711227682	C15H20O3	[M + H]+	KOZHGHBBKHOGEC	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,12-14,16H,2-4,6-8H2,1H3	null	CC1=CCCC(=C)C(CC2C(C1)OC(=O)C2=C)O	1.89999998	57335327;101324836	COCONUT:(CNP0112166);KNApSAcK:(12384);Natural Products:(UNPD144668 UNPD39704 UNPD226001);PubChem:(57335327 101324836);SuperNatural:(SN00303706 SN00280977)	3178514	249.14893	337.8356726330187	2605_sirius_2684	2684
-8102	1	1	1	4	0.12015436063126965	-431.6216822427167	0.3919597989949749	59.47594504428007	C31H36N2O10	[M + Na]+	KQZPCMCHSNXHQH	InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)	[4-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-4-oxochromen-3-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate	CC(C(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C(C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	5.0	3300517;16397684	COCONUT:(CNP0370811);PubChem:(3300517 16397684);SuperNatural:(SN00107342);ZINC bio:(ZINC70672431)	3153922	619.22745	500.52125	4562_sirius_4742	4742
-8103	1	1	1	1	0.12014867779515234	-153.16546204155372	0.9999999999999999	44.26863085373762	C19H30O10	[M + Na]+	WJCBCORBKKAWBG	InChI=1S/C19H30O10/c1-9(2)10-4-5-19(3,26)12(6-10)29-18-17(25)16(24)15(23)11(28-18)8-27-14(22)7-13(20)21/h6,9,11-12,15-18,23-26H,4-5,7-8H2,1-3H3,(H,20,21)	null	CC(C)C1=CC(C(CC1)(C)O)OC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	-0.169523686	""	COCONUT:(CNP0321041);Natural Products:(UNPD82192);SuperNatural:(SN00311568)	3178496	441.17356	313.7896875	2257_sirius_2316	2316
-8104	1	2	1	8	0.12012119799482192	-188.78887860352071	0.3673366834170855	63.36632897775924	C36H32O8	[M + H]+	IQGIDDQTBYSBFW	InChI=1S/C36H32O8/c1-20-28(40-21(2)37)17-30-32(34(20)41-22(3)38)26-19-36(43-30,24-13-9-6-10-14-24)44-31-18-29(39-4)25-15-16-27(42-35(25)33(26)31)23-11-7-5-8-12-23/h5-14,17-18,26-27H,15-16,19H2,1-4H3	null	CC1=C(C=C2C(=C1OC(=O)C)C3CC(O2)(OC4=CC(=C5CCC(OC5=C34)C6=CC=CC=C6)OC)C7=CC=CC=C7)OC(=O)C	6.69999981	11801599	PubChem:(11801599);COCONUT:(CNP0000068)	2097154	593.21973	953.8399999999999	12053_sirius_12945	12945
-8105	1	1	1	1	0.12009116542275897	-224.0553405665112	0.0	84.64933988860534	C13H24N2O4S	[M + H]+	SEHSQFUMMWGJHC	InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)	null	C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2	2.29999995	134613162	PubChem:(134613162);PubChem class - bio and metabolites	16777218	305.15227	703.391875	8517_sirius_9082	9082
-8106	1	1	1	5	0.12008650095458054	-200.70194626287602	0.7261306532663317	20.538452172440422	C22H26O7	[M + K]+	WNEWYJBAIPHOET	InChI=1S/C22H26O7/c1-24-17-7-12(5-6-16(17)23)20-14-10-29-21(15(14)11-28-20)13-8-18(25-2)22(27-4)19(9-13)26-3/h5-9,14-15,20-21,23H,10-11H2,1-4H3	null	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.5999999	14134109;25226993;102066407	COCONUT:(CNP0184030);KNApSAcK:(43843);Natural Products:(UNPD195683 UNPD55132 UNPD34522);PubChem:(14134109 25226993 102066407);SuperNatural:(SN00249705 SN00293890 SN00380162)	3178514	441.13189	663.3287499999999	7650_sirius_8110	8110
-8107	1	7	1	1	0.12005114025879807	-699.7816478897207	0.004020100502512563	8.848000700187807	C48H64N2O6	[M + Na]+	KUJSPTUIYMEZNU	InChI=1S/C48H64N2O6/c1-32(15-9-19-35-17-6-5-7-18-35)13-8-14-33(2)16-10-21-37(31-52)39-25-27-48(45(39)55)42(23-12-28-51)38(24-26-47(48,4)56)34(3)43(53)29-36-20-11-22-40-41(36)30-44(54)50-46(40)49/h5-7,10-11,13,16-18,20-22,39,42,45-46,51-52,55-56H,2,8-9,12,14-15,19,23-31,49H2,1,3-4H3,(H,50,54)	null	CC(=CCCC(=C)C=CC=C(CO)C1CCC2(C1O)C(C(=C(C)C(=O)CC3=C4CC(=O)NC(C4=CC=C3)N)CCC2(C)O)CCCO)CCCC5=CC=CC=C5	7.95813274	""	COCONUT:(CNP0098607)	2097152	787.46562	835.0274999999999	10360_sirius_11098	11098
-8108	1	1	1	1	0.1199973704314294	-100.10497228994547	0.9999999999999999	106.88666981570528	C23H30O8	[M + H3N + H]+	ITSQKXXMLOEVGE	InChI=1S/C23H30O8/c1-7-8-14-9-17(26-2)23(18(10-14)27-3)31-21(16(25)13-24)15-11-19(28-4)22(30-6)20(12-15)29-5/h7,9-12,16,21,24-25H,1,8,13H2,2-6H3	3-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propane-1,2-diol	COC1=CC(=CC(=C1OC(C2=CC(=C(C(=C2)OC)OC)OC)C(CO)O)OC)CC=C	3.0	60208842;96355364;96355365;96355366;96355367	COCONUT:(CNP0087039);Training Set;PubChem:(60208842 96355364 96355365 96355366 96355367);SuperNatural:(SN00042310 SN00042311 SN00042309 SN00042308);ZINC bio:(ZINC77257273 ZINC77257275 ZINC77257278 ZINC77257279)	3170306	452.22821	626.2204296875	6977_sirius_7382	7382
-8109	1	1	1	2	0.11997431045688497	-391.4997015996874	0.9708542713567841	60.85899559950374	C35H48O9	[M + H]+	ZIPUDDJBRLRTDJ	InChI=1S/C35H48O9/c1-9-18(3)32(38)44-31-29-30-33(6,17-41-29)26(42-20(5)36)15-25(37)34(30,7)24-14-27(40-10-2)43-23-13-22(21-11-12-39-16-21)19(4)28(23)35(24,31)8/h9,11-12,16,22-27,29-31,37H,10,13-15,17H2,1-8H3	null	CCOC1CC2C3(C(CC(C4(C3C(C(C2(C5=C(C(CC5O1)C6=COC=C6)C)C)OC(=O)C(=CC)C)OC4)C)OC(=O)C)O)C	4.72957134	""	COCONUT:(CNP0100184);SuperNatural:(SN00178019)	3145728	613.33837	756.629375	9454_sirius_10111	10111
-8110	1	2	1	2	0.11995116808402231	-536.9868000886569	0.017085427135678392	20.82847446203954	C46H48N4O7	[M + Na]+	PHCPYHKONXPSIG	InChI=1S/C46H48N4O7/c1-26-4-7-33(40(54)18-26)41(55)21-29(51)6-5-27-20-43-42(22-39(27)53)56-17-15-46(13-2-3-14-46)36-10-11-38(52)31-8-9-32-30(12-16-48-44(32)47)34(31)19-28-23-49-37-25-50(24-35(28)37)45(36)57-43/h4,7-9,12,16,20,22-26,33,36,38,40-41,44-45,48-49,52-55H,2-3,5-6,13-14,18-19,21,47H2,1H3	null	CC1CC(C(C=C1)C(CC(=O)CCC2=CC3=C(C=C2O)OC#CC4(CCCC4)C5C#CC(C6=C(CC7=CNC8=CN(C5O3)C=C78)C9=C(C=C6)C(NC=C9)N)O)O)O	6.20218563	""	COCONUT:(CNP0090157)	2097152	791.34162	979.605	12457_sirius_13401	13401
-8111	1	1	1	1	0.11987690085041831	-431.0328842057906	0.9999999999999999	128.64096205339183	C25H31NO7	[M + H]+	LKDICJKKZARZLA	InChI=1S/C25H31NO7/c1-26(2,3)10-11-32-23(29)9-6-16-12-18-19(15-27)24(33-25(18)22(13-16)31-5)17-7-8-20(28)21(14-17)30-4/h6-9,12-14,19,24,27H,10-11,15H2,1-5H3/p+1	null	C[N+](C)(C)CCOC(=O)C=CC1=CC2=C(C(=C1)OC)OC(C2CO)C3=CC(=C(C=C3)O)OC	2.40140271	""	Natural Products:(UNPD210424)	32768	458.21788	670.92	7855_sirius_8339	8339
-8112	1	1	1	1	0.11987307409853856	-169.86818676756147	0.9994974874371858	39.62777261572914	C26H20O10	[M + H]+	DCDGWDFLENLRIY	InChI=1S/C26H20O10/c1-33-17-6-4-11(8-18(17)34-2)13-9-20(30)35-19-10-16(29)22-23(31)24(32)25(36-26(22)21(13)19)12-3-5-14(27)15(28)7-12/h3-8,10,13,27-29,32H,9H2,1-2H3	null	COC1=C(C=C(C=C1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)OC	3.5999999	75491312;97488032;97488033	PubChem:(75491312 97488032 97488033);COCONUT:(CNP0155265)	2097154	493.11322	437.97	3702_sirius_3821	3821
-8113	1	1	1	1	0.11982095778191668	-720.0913845779259	0.9999999999999999	53.593937614189365	C32H38N2O10	[M + H]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	611.26034	609.2962890625	6605_sirius_6973	6973
-8114	1	1	3	3	0.11977991273318772	-206.37116288213576	0.9999999999999999	56.35548461371788	C42H50N2O9	[M - H4O2 + H]+	CNYFQVMMOGAYJM	InChI=1S/C42H50N2O9/c1-43-15-13-23-19-32(46-4)33(47-5)21-27(23)29(43)17-24-11-12-31(45-3)40(38(24)49-7)53-35-20-25-18-30-36-26(14-16-44(30)2)39(50-8)42(52-10)41(51-9)37(36)28(25)22-34(35)48-6/h11-12,19-22,29-30H,13-18H2,1-10H3	null	CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC	6.5999999	101937462	COCONUT:(CNP0172897);Natural Products:(UNPD83923);PubChem:(101937462);SuperNatural:(SN00392174)	3178498	691.33856	842.5662500000001	10447_sirius_11190	11190
-8115	1	1	1	1	0.11976563779664728	-139.27312351187933	0.9999999999999999	151.87218230123	C13H14O3	[M + H]+	RANYXVFYAIGDFE	InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3	1,2,3-trimethoxynaphthalene	COC1=CC2=CC=CC=C2C(=C1OC)OC	3.0999999	6431118	COCONUT:(CNP0207753);KNApSAcK:(44043);Natural Products:(UNPD107233);PubChem:(6431118);SuperNatural:(SN00375013)	3178514	219.10206	481.58906249999995	4295_sirius_4451	4451
-8116	1	1	1	1	0.1197432661284153	-81.81309003121586	0.9999999999999999	19.55895765188889	C21H38O9	[M + Na]+	AXBUFJCSFBHIIY	InChI=1S/C21H38O9/c1-6-21(5,28)10-13(9-12(2)7-8-15(23)20(3,4)27)29-19-18(26)17(25)16(24)14(11-22)30-19/h6,9,13-19,22-28H,1,7-8,10-11H2,2-5H3	null	CC(=CC(CC(C)(C=C)O)OC1C(C(C(C(O1)CO)O)O)O)CCC(C(C)(C)O)O	0.238507956	""	COCONUT:(CNP0115924);Natural Products:(UNPD23461);SuperNatural:(SN00302007)	3178496	457.24116	288.12	1866_sirius_1915	1915
-8117	1	1	1	3	0.11971184258812001	-451.53352638489145	0.7974874371859296	8.468678168414572	C26H41N3O3	[M + H]+	NSVRWAXJOMLSAD	InChI=1S/C26H41N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-25(30)27-22-26(31)29-28-21-23-16-15-17-24(20-23)32-19-4-2/h4,15-17,20-21H,2-3,5-14,18-19,22H2,1H3,(H,27,30)(H,29,31)	null	CCCCCCCCCCCCCC(=O)NCC(=O)NN=CC1=CC(=CC=C1)OCC=C	7.4000001	45054580;75087522;98296378	PubChem:(45054580 75087522 98296378);PubChem class - safety and toxic	67108866	444.3223	880.795	10956_sirius_11732	11732
-8118	1	1	1	1	0.11968923446127547	-576.4487626942083	0.9999999999999999	32.17756347808226	C40H44N2O6	[M + Na]+	GQKBYZPVKVXMJL	InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)	Diol-Based HIV-1 protease inhibitor 4	C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O	5.19999981	449129;489758;489761;5327434;44343021;46936462;69272666;102303146	COCONUT:(CNP0021302);PubChem:(449129 489758 489761 5327434 44343021 46936462 69272666 102303146);PubMed;PubChem class - bio and metabolites	18874434	671.30952	872.87	10873_sirius_11645	11645
-8119	1	6	1	3	0.11966926118606123	-718.7531804103198	0.05979899497487437	24.512879944734177	C31H64O10	[M + H3N + H]+	BKXWJEGSRDVZLW	InChI=1S/C31H64O10/c1-11-12-13-33-15-24(3)35-17-26(5)37-19-28(7)39-21-30(9)41-22-31(10)40-20-29(8)38-18-27(6)36-16-25(4)34-14-23(2)32/h23-32H,11-22H2,1-10H3	null	CCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O	3.4000001	20485683	PubChem:(20485683);COCONUT:(CNP0346947)	2097154	614.48446	916.3535693359376	11470_sirius_12300	12300
-8120	1	1	1	1	0.11962258906473881	-581.195152654769	0.9999999999999999	91.8457443954096	C40H44N2O6	[M + H]+	GQKBYZPVKVXMJL	InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)	Diol-Based HIV-1 protease inhibitor 4	C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O	5.19999981	449129;489758;489761;5327434;44343021;46936462;69272666;102303146	COCONUT:(CNP0021302);PubChem:(449129 489758 489761 5327434 44343021 46936462 69272666 102303146);PubMed;PubChem class - bio and metabolites	18874434	649.32736	841.259375	10429_sirius_11172	11172
-8121	1	5	1	2	0.11960064650502279	-461.2756938662883	0.6658291457286433	59.41869758297082	C29H39N5O5	[M + Na]+	KKCRHGGATFNVQS	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)NC4CCCCC4)C(C)CO	2.5999999	44202654;44484381;44485005;44485589;44485642;44486210;44486810;44487369;73758855	PubChem:(44202654 44484381 44485005 44485589 44485642 44486210 44486810 44487369 73758855);PubMed;CHEBI:(113651 108748 108873 111822 111502 111748)	98	560.28397	712.0799999999999	8731_sirius_9313	9313
-8122	1	1	1	5	0.11958862650849233	-358.62619460003214	0.41959798994974873	71.01229147914586	C21H26N2O6S	[M + H]+	TVSHLWNALACLIY	InChI=1S/C21H26N2O6S/c1-23-11-9-16-17(12-23)18(27-3)19-20(29-13-28-19)21(16)30(24,25)22-10-8-14-4-6-15(26-2)7-5-14/h4-7,22H,8-13H2,1-3H3	null	CN1CCC2=C(C1)C(=C3C(=C2S(=O)(=O)NCCC4=CC=C(C=C4)OC)OCO3)OC	2.5	49652323	COCONUT:(CNP0408285);PubChem:(49652323);SuperNatural:(SN00102370);ZINC bio:(ZINC40310003)	3153922	435.15936	254.925	1392_sirius_1426	1426
-8123	1	1	1	1	0.1195635304908387	-64.8859764554441	0.9999999999999999	66.59444718191642	C18H37NO3	[M + H]+	CQKNELOTFUSOTP	InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3	4-hydroxy-8-sphingenine	CCCCCCCCCC=CCCCC(C(C(CO)N)O)O	3.70000005	11174511;14757418;14757419;25203815;57184518;71356533;86290044;91819912;101214579;102209901;102397042	COCONUT:(CNP0104894);HMDB:(38057);Natural Products:(UNPD67326 UNPD142582 UNPD107172);PubChem:(11174511 14757418 14757419 25203815 57184518 71356533 86290044 91819912 101214579 102209901 102397042);SuperNatural:(SN00346326 SN00383138 SN00274633);CHEBI:(83175 20386);PubChem class - bio and metabolites;MeSH:(14757418);Plantcyc:(CPD-10693);PubMed;Biocyc:(CPD-10693 CPD-17588)	20088942	316.285	627.3348339843751	7007_sirius_7412	7412
-8124	1	1	1	1	0.119518392906545	-294.2173654060874	0.9999999999999999	44.63205296623208	C19H19NO4	[M + H]+	ZDVBEJSAKORDPK	InChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)	3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide	COC1=CC=C(C=C1)CCNC(=O)C=CC2=CC3=C(C=C2)OCO3	3.54427242	882950;5320157	COCONUT:(CNP0223687);KNApSAcK:(27297);Natural Products:(UNPD85454);PubChem:(882950 5320157);SuperNatural:(SN00314991);ZINC bio:(ZINC04701853)	3186706	326.13933	658.88	7584_sirius_8038	8038
-8125	1	2	1	1	0.1194116302180311	-398.3645053667981	0.9919597989949749	72.3931262399804	C23H35NO3S	[M + H]+	FVJKDVMYGYXUKD	InChI=1S/C23H35NO3S/c1-21(2)10-5-11-23(4)19(21)8-12-22(3)18-9-13-24(14-15-28(25,26)27)16-17(18)6-7-20(22)23/h9,13,16,19-20H,5-8,10-12,14-15H2,1-4H3/p+1	spongidine D	CC1(CCCC2(C1CCC3(C2CCC4=C3C=C[N+](=C4)CCS(=O)(=O)O)C)C)C	5.5999999	10453966;10453967;20056322;20056323;101017981;101805850	COCONUT:(CNP0077397);Natural Products:(UNPD171230);PubChem:(10453966 10453967 20056322 20056323 101017981 101805850);SuperNatural:(SN00329371);PubMed	3178562	406.24199	491.08240234375	4411_sirius_4576	4576
-8126	1	1	1	1	0.11939871558818538	-427.80236576629005	0.9999999999999999	53.72553292458093	C32H38N2O7	[M + H]+	RWDYGPPLOFBEFT	InChI=1S/C32H38N2O7/c1-40-29-13-21(3-5-26(29)36)11-25(12-23-7-9-33-18-23)28(38)15-31(39)32(20-35,17-24-8-10-34-19-24)16-22-4-6-27(37)30(14-22)41-2/h3-10,13-14,18-19,25,28,33-38H,11-12,15-17,20H2,1-2H3	null	COC1=C(C=CC(=C1)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)(CC4=CNC=C4)CO)O)O	4.59924746	""	COCONUT:(CNP0089918)	2097152	563.27578	552.1090624999999	5528_sirius_5795	5795
-8127	1	1	1	1	0.1193110551093833	-51.943671319731365	0.9999999999999999	251.99787093377986	C15H20O3	[M + H]+	KOZHGHBBKHOGEC	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,12-14,16H,2-4,6-8H2,1H3	null	CC1=CCCC(=C)C(CC2C(C1)OC(=O)C2=C)O	1.89999998	57335327;101324836	COCONUT:(CNP0112166);KNApSAcK:(12384);Natural Products:(UNPD144668 UNPD39704 UNPD226001);PubChem:(57335327 101324836);SuperNatural:(SN00303706 SN00280977)	3178514	249.14901	373.3125	3033_sirius_3121	3121
-8128	1	1	2	2	0.11930253194827839	-54.904222691349574	0.9999999999999999	173.6764761388282	C40H58O4	[M - H2O + H]+	SPQNPKHDWOEFAL	InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h13-24,33-34,41-42H,11-12,25-28H2,1-10H3	null	CC(=CCCC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	9.69999981	129900375;137331555	PubChem:(129900375 137331555);KEGG Mine;PubChem class - bio and metabolites	8606711810	585.42805	995.943486328125	12686_sirius_13681	13681
-8129	1	1	1	1	0.11921783651419876	-228.9649022205631	0.9914572864321608	50.387780404680385	C15H22N2O3	[M + H]+	ZYWXJSUOIXEMLP	InChI=1S/C15H22N2O3/c1-12(18)17(8-4-7-16(2)3)10-13-5-6-14-15(9-13)20-11-19-14/h5-6,9H,4,7-8,10-11H2,1-3H3	CBMicro_039788	CC(=O)N(CCCN(C)C)CC1=CC2=C(C=C1)OCO2	1.63946569	1797788;1797789	COCONUT:(CNP0063794 CNP0347092);PubChem:(1797788 1797789);SuperNatural:(SN00061313);ZINC bio:(ZINC02144787)	3153922	279.17089	236.9772265625	1198_sirius_1229	1229
-8130	1	1	1	1	0.11911573146640876	-386.05585163765113	0.9999999999999999	43.61196664329903	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24492	622.7654687500001	6865_sirius_7258	7258
-8131	1	1	1	3	0.1190709471603808	-333.42318729391343	0.1391959798994975	42.351686322036485	C26H42N2O3	[M + H]+	UWAFLISLPAVYJA	InChI=1S/C26H42N2O3/c1-21(2)31-24-13-10-22(11-14-24)12-15-26(29)28(18-7-19-30-3)20-23-8-6-17-27-16-5-4-9-25(23)27/h10-11,13-14,21,23,25H,4-9,12,15-20H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCCOC)CC2CCCN3C2CCCC3	4.30000019	125429342	PubChem:(125429342);COCONUT:(CNP0177418)	2097154	431.32731	886.98	11040_sirius_11822	11822
-8132	1	1	1	1	0.1190441266668883	-180.30489344184363	0.9999999999999999	83.84201369402712	C16H10N2O4	[M + H]+	ASTICKBBDNPFLV	InChI=1S/C16H10N2O4/c19-16(22-13-8-6-12(7-9-13)18(20)21)15-10-5-11-3-1-2-4-14(11)17-15/h1-10H	4-nitrophenyl 2-quinolinecarboxylate	C1=CC=C2C(=C1)C=CC(=N2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]	3.79999995	301065	PubChem:(301065);PubMed;CHEBI:(115742)	98	295.07187	245.7695578891679	1276_sirius_1310	1310
-8133	1	1	1	1	0.1190129845055045	-449.9042642320369	0.9999999999999999	17.487116120160863	C36H42N2O6	[M + Na]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	621.29418	766.761015625	9586_sirius_10254	10254
-8134	1	1	1	1	0.11897912569761583	-720.6641604387245	0.0	44.40563141632033	C22H29N7O6	[M + H]+	NHRRMQKCYLNPNS	InChI=1S/C22H29N7O6/c30-21(28-6-10-32-11-7-28)23-17-13-33-20-18(14-34-19(17)20)29-22(24-25-26-29)35-16-3-1-2-15(12-16)27-4-8-31-9-5-27/h1-3,12,17-20H,4-11,13-14H2,(H,23,30)	N-[(3S,3aR,6S,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide	C1COCCN1C2=CC(=CC=C2)OC3=NN=NN3C4COC5C4OCC5NC(=O)N6CCOCC6	-0.5	11879605	COCONUT:(CNP0163855);PubChem:(11879605);SuperNatural:(SN00007098);ZINC bio:(ZINC04147772)	3153922	488.22695	699.94	8469_sirius_9028	9028
-8135	1	1	1	1	0.11896010992014325	-287.6023604543741	0.9999999999999999	26.020869191558635	C32H36N2O6	[M + Na]+	QLRPWAUDTVALBC	InChI=1S/C32H36N2O6/c1-5-33(6-2)16-17-34-29(23-12-15-26(35)27(19-23)39-4)28(31(37)32(34)38)30(36)25-14-13-24(18-21(25)3)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35-36H,5-6,16-17,20H2,1-4H3	1-(2-diethylaminoethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)O)OC	5.19999981	3437614;3952536;5826039;5967963;98321531;98321533;97956707;97956708	PubChem:(3437614 3952536 5826039 5967963 98321531 98321533 97956707 97956708);PubChem class - safety and toxic	67108866	567.24767	702.306923828125	8496_sirius_9057	9057
-8136	1	1	1	1	0.11891232389626423	-397.35746036078143	0.0	60.23203317326101	C28H29NO8	[M + H]+	IGDCFSHZJNAISI	InChI=1S/C28H29NO8/c1-34-23-14-19(15-24(35-2)27(23)33)28-25(16-30)36-22-13-18(5-9-21(22)37-28)6-10-26(32)29-12-11-17-3-7-20(31)8-4-17/h3-10,13-15,25,28,30-31,33H,11-12,16H2,1-2H3,(H,29,32)	null	COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC(=C3)C=CC(=O)NCCC4=CC=C(C=C4)O)CO	3.4000001	102407489	COCONUT:(CNP0221872);Natural Products:(UNPD129238);PubChem:(102407489);SuperNatural:(SN00354163)	3178498	508.19693	562.145625	5687_sirius_5964	5964
-8137	1	1	1	1	0.11890819243820117	-352.6090173119197	0.9999999999999999	86.06971360910657	C31H43NO3	[M + H]+	UTIMESSLYFMSPO	InChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-23-34-30-20-15-28(16-21-30)24-32-29-18-13-27(14-19-29)17-22-31(33)35-25-26(3)5-2/h13-22,24,26H,4-12,23,25H2,1-3H3	2-Methylbutyl p-decyloxybenzylidene p-aminocinnamate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC	9.69999981	536416;5363115;22831463;54371202	PubChem:(536416 5363115 22831463 54371202);PubChem class - safety and toxic	67108866	478.3319	953.21375	12083_sirius_12979	12979
-8138	1	1	1	1	0.11886011019596406	-94.6754157498517	0.9999999999999999	62.679261456541	C18H18O7	[M + H]+	VTFBVXOENQUZIV	InChI=1S/C18H18O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,17-20H,1-3H3	null	COC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)OC	2.01328254	""	COCONUT:(CNP0227398);Natural Products:(UNPD26321);SuperNatural:(SN00248626)	3178496	347.11254	306.0325	2161_sirius_2218	2218
-8139	1	1	1	1	0.11884776168201132	-502.1415027662528	0.9939698492462312	51.09100645389022	C37H48N2O7	[M + Na]+	YDCXQLUDGIVYHN	InChI=1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)	16,16-Dimethylprostaglandin E2 (4-acetamidobenzamido)phenyl ester	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C)O)O	5.19999981	6449809;46931449	MeSH:(6449809);Training Set;PubChem:(6449809 46931449);PubMed;additional	540742	655.33659	738.93875	9211_sirius_9842	9842
-8140	1	1	1	1	0.11883625448621145	-157.30981120567233	0.9999999999999999	104.41183605842073	C29H50O4	[M - H2O + H]+	GEUZMMXOSWUBAU	InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3	(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol	CC(CO)C(C)C(=CC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)C	5.5999999	11026961;21629553;21777039	COCONUT:(CNP0252723);Natural Products:(UNPD132659);PubChem:(11026961 21629553 21777039);SuperNatural:(SN00361944);PubMed	3178562	445.36827	955.36875	12119_sirius_13020	13020
-8141	1	1	1	1	0.1187387545441766	-127.76033488740588	0.9999999999999999	84.75612053829038	C16H23NO	[M + H]+	VNFAARJCGSAROU	InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3	Inaperisona	CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2	3.4000001	65860;76963739;76963740	COCONUT:(CNP0367918);MeSH:(65860);PubChem:(65860 76963739 76963740);PubMed;CHEBI:(134999)	2097254	246.18537	695.9096875	8377_sirius_8932	8932
-8142	1	1	1	1	0.11873660136331657	-260.91554951305847	0.9999999999999999	48.0200421414912	C11H14O7	[M + H]+	JDGRHJLOLKKFQC	InChI=1S/C11H14O7/c12-4-6-7(13)9(15)10(16)11(18-6)8(14)5-2-1-3-17-5/h1-3,6-7,9-13,15-16H,4H2	null	C1=COC(=C1)C(=O)C2C(C(C(C(O2)CO)O)O)O	-0.699999988	56957570	COCONUT:(CNP0130695);Natural Products:(UNPD206170);PubChem:(56957570)	2129922	259.08134	62.89187094926834	221_sirius_229	229
-8143	1	2	1	1	0.11872935578197398	-645.0619439755061	0.9999999999999999	20.691421516163345	C35H40N2O7	[M + Na]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	623.2735	675.1378125	8001_sirius_8506	8506
-8144	1	1	1	1	0.11872831243316205	-386.2574841080001	0.9999999999999999	40.10741235082409	C26H42N2O3	[M + H]+	UWAFLISLPAVYJA	InChI=1S/C26H42N2O3/c1-21(2)31-24-13-10-22(11-14-24)12-15-26(29)28(18-7-19-30-3)20-23-8-6-17-27-16-5-4-9-25(23)27/h10-11,13-14,21,23,25H,4-9,12,15-20H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCCOC)CC2CCCN3C2CCCC3	4.30000019	125429342	PubChem:(125429342);COCONUT:(CNP0177418)	2097154	431.32742	881.1833984375	10968_sirius_11747	11747
-8145	1	2	2	2	0.11872317268680486	-329.9379513070076	0.9994974874371858	75.89223629229315	C25H39NO9	[M - H2O + H]+	XPEVAAIZVBFUGG	InChI=1S/C25H39NO9/c1-15-8-9-18-16(2)22(32-23-25(18)17(15)12-13-24(3,33-23)34-35-25)31-21(30)11-10-19(27)26-14-6-4-5-7-20(28)29/h15-18,22-23H,4-14H2,1-3H3,(H,26,27)(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)NCCCCCC(=O)O)C	2.79999995	4836938;16403439;44713128;95372492;95796322;98138076;98138077;126505471	COCONUT:(CNP0050165 CNP0258372);PubChem:(4836938 16403439 44713128 95372492 95796322 98138076 98138077 126505471);SuperNatural:(SN00112943 SN00109285);ZINC bio:(ZINC70698614 ZINC72332904)	3153922	480.26035	625.877734375	6959_sirius_7363	7363
-8146	1	1	1	1	0.11867739651509193	-375.2940420580061	0.9999999999999999	38.0918753465764	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16613	238.843125	1220_sirius_1252	1252
-8147	1	1	1	1	0.11867398622668006	-335.22348275546534	0.9999999999999999	103.22664544882663	C28H41NO4	[M + H]+	RKYFWPSOBJJQDL	InChI=1S/C28H41NO4/c1-4-29-24-13-10-12-22(19-24)11-8-6-5-7-9-14-25(30)21-26(31)17-15-23-16-18-27(32-2)28(20-23)33-3/h10,12-13,16,18-20,25,29-30H,4-9,11,14-15,17,21H2,1-3H3	null	CCNC1=CC=CC(=C1)CCCCCCCC(CC(=O)CCC2=CC(=C(C=C2)OC)OC)O	6.93593264	""	COCONUT:(CNP0422751);SuperNatural:(SN00174973)	3145728	456.31138	736.4925000000001	9169_sirius_9796	9796
-8148	1	1	1	3	0.11867313082867331	-501.847167357589	0.7613065326633166	48.22476337911398	C34H45NO9	[M + H]+	CDQKXSOLBNKXIR	InChI=1S/C34H45NO9/c1-18-25(38)17-34(41)32(43-21(4)37)28-19(2)26(44-27(39)16-24(35(7)8)22-12-10-9-11-13-22)15-14-23(28)30(40)31(42-20(3)36)29(18)33(34,5)6/h9-13,23-24,26,28,30-32,40-41H,2,14-17H2,1,3-8H3/p+1	null	CC1=C2C(C(C3CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)[NH+](C)C)O)OC(=O)C	0.0	""	COCONUT:(CNP0024644 CNP0098342);SuperNatural:(SN00163946)	3145728	612.31722	899.6315625	11218_sirius_12014	12014
-8149	1	1	3	3	0.11866214310637109	-62.161212915909694	0.9999999999999999	203.99945101902205	C15H20O4	[M - H4O2 + H]+	PRFWDFBVAWMKOR	InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3	null	CC1=CC(CC2(C(O2)CC3C(C1)OC(=O)C3=C)C)O	1.20000005	301453;5950530;5281429;5383658;23425638;118701528	COCONUT:(CNP0215089);KNApSAcK:(3224);Natural Products:(UNPD40904 UNPD117394);PubChem:(301453 5950530 5281429 5383658 23425638 118701528);SuperNatural:(SN00360912 SN00328945 SN00157042);CHEBI:(2982);KEGG:(C09349)	3178802	229.12268	670.6159375	7857_sirius_8341	8341
-8150	1	1	1	1	0.11862266470475423	-387.0045353781628	0.9999999999999999	71.21694491941167	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32241	737.5796794605255	9183_sirius_9812	9812
-8151	1	1	1	1	0.11855080479911766	-453.0478103458862	0.585427135678392	44.68112765198993	C33H38N4O7	[M + H]+	GYOWDDOKYWIKKQ	InChI=1S/C33H38N4O7/c1-21-17-37(22(2)19-38)32(40)15-24-14-25(34-31(39)13-23-7-5-4-6-8-23)9-11-27(24)44-30(21)18-36(3)33(41)35-26-10-12-28-29(16-26)43-20-42-28/h4-12,14,16,21-22,30,38H,13,15,17-20H2,1-3H3,(H,34,39)(H,35,41)	null	CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)OC1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C(C)CO	3.0999999	44483893;44488122;44489239;44489774;44491022;44491432;44491550;44492024	PubChem:(44483893 44488122 44489239 44489774 44491022 44491432 44491550 44492024);CHEBI:(124657 124487)	34	603.28241	663.4775	7656_sirius_8116	8116
-8152	1	1	1	1	0.11850385952857678	-647.8875280771688	0.993467336683417	55.9932316623546	C21H24N2O9	[M + H]+	LTBWEGNSTWPSDA	InChI=1S/C21H24N2O9/c1-5-17(26)32-21(13(2)16-9-7-6-8-10-16)18(27)22(11-30-14(3)24)20(29)23(19(21)28)12-31-15(4)25/h6-10,13H,5,11-12H2,1-4H3	1,3-Bis((acetyloxy)methyl)-5-(1-oxopropoxy)-5-(1-phenylethyl)barbituric acid	CCC(=O)OC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)C(C)C2=CC=CC=C2	1.79999995	216566	PubChem:(216566);PubChem class - safety and toxic	67108866	449.15609	219.60875	1018_sirius_1047	1047
-8153	1	1	1	1	0.11850086708237924	-21.326909510157474	0.9999999999999999	32.560203057034144	C27H30O15	[M + H]+	JYXSWDCPHRTYGU	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3	Kaempferol-3-glucoside-7-rhamnoside	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	-0.600000024	5318756;14035324;11968665;11968666;21550431;21550432;21606527;22524326;25202803;46183702;44258745;44258811;44258812;53982040;57390614;134742848;134742849;139031079;139031089	HMDB:(37426);SuperNatural:(SN00224827 SN00166956 SN00301709 SN00039715 SN00166953 SN00163883 SN00161357 SN00377050 SN00328448 SN00257223 SN00328287 SN00402738 SN00315580 SN00291820);ZINC bio:(ZINC67902860);additional;Plantcyc:(CPD1F-420);PubMed;COCONUT:(CNP0182333 CNP0383455);KNApSAcK:(5178);Natural Products:(UNPD129907 UNPD42464 UNPD56577 UNPD7755 UNPD43056 UNPD49837 UNPD179489 UNPD2531 UNPD21488 UNPD72467 UNPD149367 UNPD49710);PubChem:(5318756 14035324 11968665 11968666 21550431 21550432 21606527 22524326 25202803 46183702 44258745 44258811 44258812 53982040 57390614 134742848 134742849 139031079 139031089);CHEBI:(68882 68881 139409);PubChem class - bio and metabolites;YMDB:(1723);Biocyc:(CPD1F-420);KEGG Mine	8610621562	595.16586	290.2275	1888_sirius_1937	1937
-8154	1	1	1	1	0.11847410659274	-59.64617054272176	0.9999999999999999	194.72116042512033	C13H12O3	[M + H]+	ZLVPRNFYGCBLDS	InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3	Methyl 6-methoxy-2-naphthoate	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)OC	3.0	604020;58173625	COCONUT:(CNP0387940);PubChem:(604020 58173625);SuperNatural:(SN00122921);ZINC bio:(ZINC03844127)	3153922	217.08605	703.75625	8539_sirius_9108	9108
-8155	1	1	1	1	0.11846933608215438	-155.113322780504	0.9999999999999999	182.82530903316473	C23H28O6	[M + H]+	IYHIDVFUEBFZJV	InChI=1S/C23H28O6/c1-14(12-27-16(3)24)15(2)23(17-6-8-19(25-4)21(10-17)26-5)18-7-9-20-22(11-18)29-13-28-20/h6-11,14-15,23H,12-13H2,1-5H3	null	CC(COC(=O)C)C(C)C(C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC	4.9000001	102056208	COCONUT:(CNP0176530);Natural Products:(UNPD123105);PubChem:(102056208);SuperNatural:(SN00238481)	3178498	401.1965	711.9122103881837	8730_sirius_9312	9312
-8156	1	1	1	1	0.11845912458104814	-213.27857806257882	0.9999999999999999	12.269530659652421	C16H21NO4	[M + Na]+	LIBIEDGOSAXTQJ	InChI=1S/C16H21NO4/c1-20-14-7-5-13(6-8-14)15(18)3-2-4-16(19)17-9-11-21-12-10-17/h5-8H,2-4,9-12H2,1H3	N-Morpholinyl-gamma-(4-methoxybenzoyl)butyramide	COC1=CC=C(C=C1)C(=O)CCCC(=O)N2CCOCC2	0.899999976	3043689	PubChem:(3043689);PubChem class - safety and toxic	67108866	314.13679	472.17036888027565	4167_sirius_4314	4314
-8157	1	1	1	1	0.11845490468341556	-7.686017564623211	0.9999999999999999	67.94621027794823	C18H32O16	[M + H]+	FYGDTMLNYKFZSV	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2	Amycol 1	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	-6.9000001	871;62698;133474;192826;439262;439586;440950;448924;5279515;5287808;5287993;6540298;9806130;9892338;10874809;10907271;9957787;12798138;12798143;11027541;11762871;11979046;17751024;17757258;17757269;21572948;21604866;21604867;21609383;45480593;46173706;44229007;46783465;46936192;57265202;53356679;53393462;59042890;59044716;59044717;56995238;66555919;66574985;68097576;67743883;67794901;71011633;70799396;71261093;71299561;92328336;92328337;92328338;92328339;93535604;89865708;91290100;89975803;91554298;95858539;95858540;95858636;95858637;95858638;95858639;91746257;98054128;98054129;91844988;91845234;91845253;91845514;91846576;91847066;91847156;91847324;91847482;91848156;91849462;91849865;91850180;91851431;91851520;91851567;91852430;91852634;91853128;91854300;91854746;91856172;91856590;91857662;91857738;91858793;91858865;91858899;91858986;91859316;91859589;91859622;91861871;91862050;91862563;91862669;91862754;91872894;91972059;101175301;118550308;121329602;124507581;124507582;123602024;124135630;122484355;124916943;124916944;124916945;124916946;126963613;129628059;129800685;131706460;131707645;131707675;132080006;132146058;134129496;134731360;134731361;131970982;134335922;135071120;139034291	HMDB:(1262 6857 38852);PubChem class - food;SuperNatural:(SN00361121 SN00326980 SN00237609 SN00157926 SN00249435 SN00240588 SN00258783 SN00243603 SN00157912 SN00369065 SN00399665 SN00313356 SN00330532 SN00367457 SN00261426 SN00360997 SN00370726 SN00259991 SN00257193 SN00404834 SN00371255 SN00316007 SN00284328);ZINC bio:(ZINC72399562);additional;MeSH:(871 133474 192826 439586 440950 5279515 5287993 9806130 10874809 17751024 45480593 91746257 126963613);Plantcyc:(MALTOTRIOSE);PubMed;NORMAN:(NS00013554);COCONUT:(CNP0198218);Natural Products:(UNPD76827 UNPD75922 UNPD30232 UNPD193918 UNPD27637 UNPD119185 UNPD14455 UNPD51115 UNPD105367 UNPD36518 UNPD154988 UNPD51498 UNPD165840 UNPD35617 UNPD99365 UNPD136245 UNPD168617 UNPD94445 UNPD127248 UNPD195513 UNPD138662);PubChem:(871 62698 133474 192826 439262 439586 440950 448924 5279515 5287808 5287993 6540298 9806130 9892338 10874809 10907271 9957787 12798138 12798143 11027541 11762871 11979046 17751024 17757258 17757269 21572948 21604866 21604867 21609383 45480593 46173706 44229007 46783465 46936192 57265202 53356679 53393462 59042890 59044716 59044717 56995238 66555919 66574985 68097576 67743883 67794901 71011633 70799396 71261093 71299561 92328336 92328337 92328338 92328339 93535604 89865708 91290100 89975803 91554298 95858539 95858540 95858636 95858637 95858638 95858639 91746257 98054128 98054129 91844988 91845234 91845253 91845514 91846576 91847066 91847156 91847324 91847482 91848156 91849462 91849865 91850180 91851431 91851520 91851567 91852430 91852634 91853128 91854300 91854746 91856172 91856590 91857662 91857738 91858793 91858865 91858899 91858986 91859316 91859589 91859622 91861871 91862050 91862563 91862669 91862754 91872894 91972059 101175301 118550308 121329602 124507581 124507582 123602024 124135630 122484355 124916943 124916944 124916945 124916946 126963613 129628059 129800685 131706460 131707645 131707675 132080006 132146058 134129496 134731360 134731361 131970982 134335922 135071120 139034291);CHEBI:(60948 3523 62795 3528 59481 68485 62776 140999 62785 41753 27931 28793 63141 40896);PubChem class - bio and metabolites;KEGG:(C06219 C17207 C00420 C01835 C01935 C01898);PubChem class - safety and toxic;YMDB:(1732);Training Set;PubChem class - drug;Biocyc:(CPD1A0-6092 CELLOTRIOSE CPD1UA-5655 CPD-19199 MALTOTRIOSE)	255846766	505.17674	60.83878936719864	155_sirius_163	163
-8158	1	1	1	1	0.11835920413218151	-220.21270231274278	0.9999999999999999	153.34060636834474	C38H54O7	[M + H3N + H]+	VVFBOZZJPYSOOO	InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3	null	CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O	8.80000019	139585175	PubChem:(139585175);COCONUT:(CNP0414268)	2097154	640.42167	973.555	12384_sirius_13314	13314
-8159	1	1	1	4	0.11834302089300565	-314.93944285896026	0.734673366834171	9.288016929381342	C25H28N4O3	[M + Na]+	HPOSRDOVWQZSSY	InChI=1S/C25H28N4O3/c1-18(16-19-10-4-2-5-11-19)17-26-29-25(32)24(31)28-22-15-9-8-14-21(22)23(30)27-20-12-6-3-7-13-20/h2,4-5,8-11,14-17,20H,3,6-7,12-13H2,1H3,(H,27,30)(H,28,31)(H,29,32)	null	CC(=CC1=CC=CC=C1)C=NNC(=O)C(=O)NC2=CC=CC=C2C(=O)NC3CCCCC3	4.9000001	51060848;75610199;93970102	PubChem:(51060848 75610199 93970102);PubChem class - safety and toxic	67108866	455.20454	915.925	11430_sirius_12253	12253
-8160	1	1	3	3	0.11830693654466569	-39.67338539143	0.9999999999999999	117.22494780531437	C15H22	[M + H]+	MAEHOUIVWGFBMO	InChI=1S/C15H22/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10H,3,5-6,9,11H2,1-2,4H3	null	CC1=CCCC(=C)C=CC(=C(C)C)CC1	4.82992125	""	COCONUT:(CNP0301176);Natural Products:(UNPD57220);KEGG Mine	8592064512	203.17975	464.3878479003906	4070_sirius_4211	4211
-8161	1	1	1	1	0.11827088975923633	-167.17537683986436	0.9999999999999999	43.68374043496543	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.0976	975.6007224428654	12418_sirius_13351	13351
-8162	1	1	1	1	0.11823323591554782	-460.9035970048163	0.9999999999999999	47.241541864547635	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31179	626.96875	6991_sirius_7396	7396
-8163	1	1	1	1	0.11820732801198297	-276.47308479303683	0.9999999999999999	26.21010572165574	C32H46N2O2	[M + Na]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	513.34568	927.8415421772004	11726_sirius_12583	12583
-8164	1	3	1	7	0.11820514078556589	-232.48334088863228	0.09748743718592966	50.27140681850317	C18H28N2O4	[M + Na]+	UNMQMJVEAHOWNC	InChI=1S/C18H28N2O4/c1-3-5-11-23-17-14-16(20(21)22)18(24-12-6-4-2)13-15(17)19-9-7-8-10-19/h13-14H,3-12H2,1-2H3	1-(2,5-Dibutoxy-4-nitrophenyl)pyrrolidine	CCCCOC1=CC(=C(C=C1N2CCCC2)OCCCC)[N+](=O)[O-]	4.80000019	105734	PubChem:(105734);NORMAN:(NS00036207)	262146	359.19457	266.77374999999995	1543_sirius_1582	1582
-8165	1	1	1	1	0.11814677459804142	-252.81251751548797	0.9999999999999999	92.45730417277677	C19H21NO6	[M + H]+	YAROIDGLTJEGGQ	InChI=1S/C19H21NO6/c1-2-12-9-18(22)26-16-10-14(3-4-15(12)16)25-11-17(21)20-7-5-13(6-8-20)19(23)24/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,23,24)	1-[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylate	CCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)C(=O)O	1.79999995	1774626;1774627	COCONUT:(CNP0047672 CNP0247639);PubChem:(1774626 1774627);SuperNatural:(SN00058249);ZINC bio:(ZINC02119771);additional;Training Set;PubMed	3694658	360.14445	670.543657836914	7846_sirius_8330	8330
-8166	1	1	1	1	0.11800902318703792	-606.3268583711878	0.9999999999999999	98.60089323502463	C40H44N2O6	[M + H]+	GQKBYZPVKVXMJL	InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)	Diol-Based HIV-1 protease inhibitor 4	C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O	5.19999981	449129;489758;489761;5327434;44343021;46936462;69272666;102303146	COCONUT:(CNP0021302);PubChem:(449129 489758 489761 5327434 44343021 46936462 69272666 102303146);PubMed;PubChem class - bio and metabolites	18874434	649.32767	872.8625	10872_sirius_11644	11644
-8167	1	1	1	1	0.1180085664019816	-226.07162421045496	0.9999999999999999	82.51711017556121	C16H24N2O2	[M + H]+	OPTBBAGXQYOFTL	InChI=1S/C16H24N2O2/c1-5-17(6-2)15(19)13-11-9-10-12-14(13)16(20)18(7-3)8-4/h9-12H,5-8H2,1-4H3	Analetil	CCN(CC)C(=O)C1=CC=CC=C1C(=O)N(CC)CC	2.29999995	66526	NORMAN:(NS00038322);PubChem class - safety and toxic;PubChem:(66526);CHEBI:(135143);ZINC bio:(ZINC00001935)	67379234	277.19164	408.62515625000003	3419_sirius_3532	3532
-8168	1	1	1	1	0.11787052411817017	-127.9041764219239	0.9999999999999999	225.81891263946284	C21H20O6	[M + H]+	LODNQAFUIQQIPG	InChI=1S/C21H20O6/c1-11-4-13(6-18-19(11)27-10-26-18)21-15-8-22-20(14(15)7-23-21)12-2-3-16-17(5-12)25-9-24-16/h2-6,14-15,20-21H,7-10H2,1H3	null	CC1=C2C(=CC(=C1)C3C4COC(C4CO3)C5=CC6=C(C=C5)OCO6)OCO2	3.36276698	""	COCONUT:(CNP0124710);Natural Products:(UNPD216551);KEGG Mine	8592064512	369.13339	578.2190234375	5977_sirius_6291	6291
-8169	1	1	1	1	0.11785899473511782	-77.9980831048173	0.9999999999999999	7.6706909148568165	C21H26O5	[M + Na]+	YPQNDHHCUQGPFN	InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3	nectandrin A	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C	4.0999999	156516;5320040;9548904;10066965;13939326;21602043;21602044;26213322;26213323;76335615;93061877;102266230	COCONUT:(CNP0220354);KNApSAcK:(43758);Natural Products:(UNPD194064 UNPD15527 UNPD116757 UNPD132021 UNPD153356 UNPD34832 UNPD39097 UNPD100238 UNPD217501);PubChem:(156516 5320040 9548904 10066965 13939326 21602043 21602044 26213322 26213323 76335615 93061877 102266230);SuperNatural:(SN00274328 SN00326391 SN00344249 SN00033648 SN00264139 SN00240248 SN00030549 SN00033647 SN00020984);CHEBI:(65936);ZINC bio:(ZINC14727696 ZINC33832943 ZINC35458905 ZINC35458907);additional;Training Set;PubMed;KEGG Mine	8593662066	381.168	554.91125	5570_sirius_5842	5842
-8170	1	1	1	1	0.11780982489815711	-616.2843950149012	0.9999999999999999	37.746043896796444	C31H54N2O2	[M + H]+	MSZIVDGONCIJQM	InChI=1S/C31H54N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31(35)32-25-21-26-33(2,27-28-34)29-30-22-18-17-19-23-30/h10-11,17-19,22-23,34H,3-9,12-16,20-21,24-29H2,1-2H3/p+1	benzyl-(2-hydroxyethyl)-methyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(CCO)CC1=CC=CC=C1	8.19999981	20836318;53436060	PubChem:(20836318 53436060);NORMAN:(NS00064125)	262146	487.42618	998.9002191162109	12738_sirius_13736	13736
-8171	1	1	1	1	0.11779117397963365	-525.8472032901291	0.9999999999999999	120.98599107777267	C25H35NO4S	[M + H]+	WPMJNLCLKAKMLA	InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)	Lomibuvir	CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O	5.9000001	24798764;56602586;56643600;56643602	COCONUT:(CNP0019356);PubChem:(24798764 56602586 56643600 56643602);CHEBI:(94757);MeSH:(24798764);PubMed;PubChem class - drug	35651686	446.23628	773.1171875	9651_sirius_10320	10320
-8172	1	1	1	1	0.117769292159721	-139.07995738261374	0.9999999999999999	35.40298083298137	C23H28O7	[M + Na]+	MFIHSKBTNZNJIK	InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3	Magnolin	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	2.9000001	169234;5319210;13889713;10454576;21722943;49855221;101145316;102403082;131708090;132146780;137795109;139394272	COCONUT:(CNP0387711);KNApSAcK:(641);Natural Products:(UNPD116335 UNPD22429 UNPD89373);PubChem:(169234 5319210 13889713 10454576 21722943 49855221 101145316 102403082 131708090 132146780 137795109 139394272);SuperNatural:(SN00297563 SN00143365 SN00167368 SN00314844 SN00269939);ZINC bio:(ZINC06018659);additional;MeSH:(169234 5319210 13889713 21722943);Training Set;PubMed	3727446	439.17312	640.39259765625	7287_sirius_7725	7725
-8173	1	1	1	1	0.11775137380973427	-605.4683593677782	0.9999999999999999	86.34681031989601	C35H43N3O6	[M + H]+	CCYKTEMVMBOJBS	InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40)	null	CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO	4.30000019	44492441;44492917;44492941;44493935;44494341;44495376;44495833;44496742	PubChem:(44492441 44492917 44492941 44493935 44494341 44495376 44495833 44496742);CHEBI:(113784 108659 111600)	34	602.32374	671.6646875	7904_sirius_8396	8396
-8174	1	1	3	3	0.11773469544809692	-99.77401911362676	0.9999999999999999	67.55428780162256	C13H12O4	[M - H2O + H]+	AAIAQYPADPJMBV	InChI=1S/C13H12O4/c1-7-6-11(15)17-13-9(7)4-5-10(16-3)12(13)8(2)14/h4-6H,1-3H3	8-acetyl-7-methoxy-4-methylchromen-2-one	CC1=CC(=O)OC2=C1C=CC(=C2C(=O)C)OC	1.5	904564	PubChem:(904564);COCONUT:(CNP0206216)	2097154	215.07064	630.4646875	7054_sirius_7463	7463
-8175	1	1	1	1	0.11772910548231147	-177.48414025673964	0.9999999999999999	237.12646524873654	C17H25NO	[M + H]+	HTEAEKZTQDWCBO	InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)	(E)-N-(2-methylbutyl)dodec-2-en-8,10-diynamide	CCC(C)CNC(=O)C=CCCCCC#CC#CC	4.5	14259838;71339781	COCONUT:(CNP0147972);Natural Products:(UNPD133899 UNPD49786);PubChem:(14259838 71339781)	2129922	260.20129	756.4775	9452_sirius_10109	10109
-8176	1	1	1	1	0.11771254388353972	-317.71757229698073	0.9999999999999999	59.723819303837644	C27H27N3O6	[M + H]+	PTFFDUPDNSXAAM	InChI=1S/C27H27N3O6/c1-3-34-22-13-7-20(8-14-22)26(32)28-18-25(31)30-29-17-19-5-11-24(12-6-19)36-27(33)21-9-15-23(16-10-21)35-4-2/h5-17H,3-4,18H2,1-2H3,(H,28,32)(H,30,31)	[4-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate	CCOC1=CC=C(C=C1)C(=O)NCC(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCC	4.30000019	3828952;5934280;9637962	PubChem:(3828952 5934280 9637962);PubChem class - safety and toxic	67108866	490.19833	259.472734375	1434_sirius_1472	1472
-8177	1	1	1	1	0.1176915997551421	-178.74947392428166	0.9994974874371858	25.587089986847506	C17H17NO4	[M + H]+	WWSTZECIMAHKMD	InChI=1S/C17H17NO4/c1-3-22-17(21)13-10-12(8-9-15(13)19)16(20)18-14-7-5-4-6-11(14)2/h4-10,19H,3H2,1-2H3,(H,18,20)	ethyl 2-hydroxy-5-[(2-methylphenyl)carbamoyl]benzoate	CCOC(=O)C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C)O	3.5	217296	PubChem:(217296);PubChem class - safety and toxic	67108866	300.12358	380.09843750000005	3088_sirius_3178	3178
-8178	1	1	1	1	0.11768777108467667	-788.3431465965908	0.9999999999999999	74.14269902241433	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.3704	771.4449999999999	9625_sirius_10294	10294
-8179	1	2	1	1	0.11763986019757271	-259.8446089473343	0.9964824120603015	22.563883232853925	C38H40N2O6	[M + Na]+	WMGPFEIURRCNAW	InChI=1S/C38H40N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-15,17,21-22,29-30H,16,18-20H2,1-6H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(C=CC6=CC(=C5OC)OC)C)OC)OC	7.0	10531923	COCONUT:(CNP0257955);KNApSAcK:(25745);Natural Products:(UNPD135611);PubChem:(10531923);SuperNatural:(SN00321044);KEGG Mine	8593113106	643.27892	768.5899999999999	9594_sirius_10262	10262
-8180	1	1	1	1	0.11760154345655198	-103.83044641897652	0.9999999999999999	61.81802345827918	C17H16O6	[M + H]+	SBMXQWGUYAAPTN	InChI=1S/C17H16O6/c1-20-14-7-11(8-15-17(14)23-9-22-15)4-3-10-5-12(18)16(21-2)13(19)6-10/h3-8,18-19H,9H2,1-2H3	null	COC1=CC(=CC2=C1OCO2)C=CC3=CC(=C(C(=C3)O)OC)O	3.20000005	71459992	COCONUT:(CNP0178846);PubChem:(71459992);PubMed	2097218	317.10236	667.7457812499999	7764_sirius_8237	8237
-8181	1	1	1	1	0.11759034444101699	-173.1131537807892	0.9999999999999999	126.3036296500253	C13H15NO2	[M + H]+	FQOYKQIFBOPUNA	InChI=1S/C13H15NO2/c1-8-5-10-6-12(15-3)13(16-4)7-11(10)9(2)14-8/h5-7H,1-4H3	Oprea1_670046	CC1=CC2=CC(=C(C=C2C(=N1)C)OC)OC	2.79999995	767404	COCONUT:(CNP0271409);PubChem:(767404);SuperNatural:(SN00044373);PubMed;ZINC bio:(ZINC00245145)	3153986	218.11793	232.135	1134_sirius_1165	1165
-8182	1	1	2	2	0.11758199880016222	-140.90400333628295	0.9999999999999999	86.10897883023218	C29H48O3	[M + H]+	UQFZKTIHSICSPG	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)	b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)O)C)C	8.39999962	440507;3402173;21145105;23657837;53481018;135397947	COCONUT:(CNP0001914 CNP0009905);HMDB:(11662);PubChem:(440507 3402173 21145105 23657837 53481018 135397947);CHEBI:(20244 58387 18134);PubChem class - bio and metabolites;KEGG:(C04840);YMDB:(182 819);Plantcyc:(CPD4KF-4 CPD-5846);Biocyc:(CPD-8597 CPD-5846 CPD-21724)	19073322	445.36812	1012.16615234375	12875_sirius_13888	13888
-8183	1	1	1	1	0.11757541144785043	-588.4974587211478	0.9999999999999999	93.59903986403785	C29H37NO3	[M + H]+	VRSMJNVXOITYPE	InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)	viaminate	CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	7.11705351	124157;6438483;72950958;98107919;98107920;98107921;98107922;121514085;124519039	MeSH:(6438483);PubChem class - safety and toxic;PubChem:(124157 6438483 72950958 98107919 98107920 98107921 98107922 121514085 124519039);PubMed	67108934	448.28528	915.6612924194335	11456_sirius_12286	12286
-8184	1	3	1	1	0.11754524143737717	-487.2467252277347	0.9999999999999999	18.857091598079787	C35H50N2O5	[M + H]+	SQULXMOMDPJQNT	InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)	Buxalongifolamidine	CC(C1C(CC2(C1(CC=C3C2CCC4C(C(C=CC4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C	5.0	10415806;53324854	COCONUT:(CNP0180166);Natural Products:(UNPD158432);PubChem:(10415806 53324854);SuperNatural:(SN00373054);CHEBI:(70427);PubMed	3178594	579.37965	931.27	11738_sirius_12597	12597
-8185	1	1	1	1	0.11750674820646521	-372.43988296642306	0.0	59.89575919331045	C27H35NO5	[M + H]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	454.25916	845.60375	10500_sirius_11243	11243
-8186	1	1	1	3	0.11748420745714441	-263.03271474595886	0.5728643216080401	17.46702640333448	C25H26N4O4	[M + Na]+	JHBXZELQSVQKLY	InChI=1S/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)	ethyl 5-methoxy-3-[[2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)acetyl]amino]-1H-indole-2-carboxylate	CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)NC(=O)CN3CCC4=C(C3)C5=CC=CC=C5N4	4.0999999	1426724;6985611	COCONUT:(CNP0369602);PubChem:(1426724 6985611);ZINC bio:(ZINC36368112)	2105346	469.18364	598.7146569824217	6355_sirius_6699	6699
-8187	1	1	1	1	0.11747772872574348	-105.3502513593292	0.14824120603015076	78.95439443934004	C22H28O7	[M - H4O2 + H]+	YHXRGUWLQJECEW	InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3	Biondinin B	COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC	1.89999998	10549202;16637732;16105436;16105440;102021579;101692673	COCONUT:(CNP0231513);KNApSAcK:(645);Natural Products:(UNPD169744 UNPD84190 UNPD129270);PubChem:(10549202 16637732 16105436 16105440 102021579 101692673);SuperNatural:(SN00388024 SN00384471 SN00263490);KEGG:(C17849)	3178770	369.1701	551.18125	5472_sirius_5728	5728
-8188	1	3	1	1	0.11745785707510567	-280.64979193421755	0.9984924623115577	41.65801802833296	C26H41NO4	[M - H2O + H]+	SOVVOZGIBCKCDI	InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3	3-oxoandrostan-17-yl 3-morpholin-4-ylpropanoate	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)CCN5CCOCC5)C	3.92176867	1776423;1776424;3735528;11874427;11874428;11874429;11874430;11874431;11874432;11874433;11874434;16397825;25426386;25426388;99569241;99569242;124904632	COCONUT:(CNP0291495);PubChem:(1776423 1776424 3735528 11874427 11874428 11874429 11874430 11874431 11874432 11874433 11874434 16397825 25426386 25426388 99569241 99569242 124904632);SuperNatural:(SN00100263 SN00100261 SN00100264 SN00100262);ZINC bio:(ZINC35485005 ZINC35485007 ZINC35485009 ZINC35485011)	3153922	414.30067	896.4449999999999	11173_sirius_11964	11964
-8189	1	1	1	1	0.11735037491457508	-284.0586268162303	0.9999999999999999	99.82290142199338	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.28138	727.7130230712891	9040_sirius_9656	9656
-8190	1	1	1	1	0.11734365357743694	-603.4307829230153	0.9999999999999999	52.578163451509766	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27626	735.91671875	9160_sirius_9787	9787
-8191	1	1	1	1	0.11728734306709201	-447.3729157098722	0.9999999999999999	136.90897746775607	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.301	927.4142578125	11662_sirius_12513	12513
-8192	1	1	1	1	0.11726982516519582	-254.3756081931272	0.9999999999999999	71.76372763730826	C19H25NO2	[M + H]+	HHMBRRJYOKKIDA	InChI=1S/C19H25NO2/c21-15-5-14-20-13-4-6-17-9-11-18(12-10-17)16-22-19-7-2-1-3-8-19/h1-3,7-12,20-21H,4-6,13-16H2	3-[3-[4-(phenoxymethyl)phenyl]propylamino]propan-1-ol	C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCCNCCCO	3.94543576	3064377	PubChem:(3064377);PubChem class - safety and toxic	67108866	300.19651	686.4878125	8222_sirius_8759	8759
-8193	1	2	1	1	0.11726132561402693	-199.49057566155372	0.9879396984924625	16.302101997453754	C20H25NO3	[M + Na]+	QPNQBXFIPUJHSJ	InChI=1S/C20H25NO3/c1-22-18-7-9-19(10-8-18)24-20(17-5-3-2-4-6-17)11-12-21-13-15-23-16-14-21/h2-10,20H,11-16H2,1H3	4-[3-(4-methoxyphenoxy)-3-phenylpropyl]morpholine	COC1=CC=C(C=C1)OC(CCN2CCOCC2)C3=CC=CC=C3	3.4000001	3074453	PubChem:(3074453);PubChem class - safety and toxic	67108866	350.17289	721.6095815134049	8929_sirius_9533	9533
-8194	1	1	3	3	0.11724740200252126	-149.81492309261216	0.9999999999999999	78.96880380818682	C20H26O4	[M - H2O + H]+	ADFOLUXMYYCTRR	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3	Dihydroguaiaretic acid	CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC	5.0	161924;476856;11602375;12898412	COCONUT:(CNP0270504);KNApSAcK:(7214);Natural Products:(UNPD64243 UNPD143251 UNPD153594);PubChem:(161924 476856 11602375 12898412);SuperNatural:(SN00002618 SN00021151 SN00002617);CHEBI:(68169);ZINC bio:(ZINC01863454 ZINC01863457 ZINC15052537);PubChem class - bio and metabolites;MeSH:(161924 476856 11602375);PubMed	19964022	313.18024	751.4337499999999	9396_sirius_10047	10047
-8195	1	1	1	1	0.11722548559615135	-160.6526357666291	0.9999999999999999	29.334627614042674	C19H21NO4	[M + Na]+	JKPISQIIWUONPB	InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3	stepholidine	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O	2.5999999	5290;6917970;12442999	SuperNatural:(SN00227362 SN00159682);ZINC bio:(ZINC22066525);MeSH:(5290 6917970);PubMed;COCONUT:(CNP0325255);KNApSAcK:(26094);Natural Products:(UNPD37768 UNPD185828);PubChem:(5290 6917970 12442999);CHEBI:(91837);PubChem class - bio and metabolites;PubChem class - safety and toxic;KEGG Mine	8677007478	350.13653	633.3021875	7127_sirius_7543	7543
-8196	1	1	2	2	0.11710443158436226	-44.01590341244502	0.9999999999999999	221.36019754816272	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17475	752.5802454471589	9426_sirius_10080	10080
-8197	1	1	1	1	0.11696748533841389	-428.1906973453565	0.9989949748743718	45.3854327642675	C37H48N2O7	[M + H]+	DMNUJXWMUWDVCM	InChI=1S/C37H48N2O7/c1-38-12-10-21-4-3-5-25(14-21)27-16-23(7-9-30(27)41)24-6-8-26-31(42)18-33(46-32(26)17-24)34-28(15-22-11-13-39-19-22)37(45-2)36(44)35(43)29(34)20-40/h3,5,7,9,11,13,16,19,21,24-26,31-33,38-44H,4,6,8,10,12,14-15,17-18,20H2,1-2H3	null	CNCCC1CC=CC(C1)C2=C(C=CC(=C2)C3CCC4C(CC(OC4C3)C5=C(C(=C(C(=C5CO)O)O)OC)CC6=CNC=C6)O)O	5.56661224	""	COCONUT:(CNP0089810)	2097152	633.35419	827.9212500000001	10272_sirius_11006	11006
-8198	1	1	1	1	0.11684444885726158	-802.7326999370257	0.9999999999999999	96.4299090545195	C42H63NO8	[M + H]+	TYMNWMCNMIHOHP	InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3	null	CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O	4.0	21774400;102593591	COCONUT:(CNP0144928);Natural Products:(UNPD186585);PubChem:(21774400 102593591);SuperNatural:(SN00366650)	3178498	710.46359	1001.0484375	12756_sirius_13755	13755
-8199	1	1	1	2	0.11679125723872266	-219.72429646658327	0.9738693467336684	17.39078771781582	C24H35NO4	[M + Na]+	ULCFKAWMNZMXPT	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)	null	CC1C2C(NC(=O)C23C(C=C(CCC(C(=O)CCC3=O)O)C)C=C1C)CC(C)C	2.5	44471449;90771880	COCONUT:(CNP0212900);Natural Products:(UNPD31002);PubChem:(44471449 90771880);SuperNatural:(SN00334347)	3178498	424.24666	784.2562499999999	9801_sirius_10491	10491
-8200	1	1	1	1	0.11668737455650693	-109.53334366306564	0.9999999999999999	176.11946995416386	C14H16O3	[M + H]+	RIXFUJVWYPOMHN	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-9,16H,1-3H3	(2E,4E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one	CC=CC=CC(=O)C1=C(C=C(C(=C1)C)OC)O	3.5999999	11593828	COCONUT:(CNP0188312);Natural Products:(UNPD173026);PubChem:(11593828);SuperNatural:(SN00238831);PubMed	3178562	233.11737	552.5137500000001	5539_sirius_5806	5806
-8201	1	1	1	1	0.1166803566315619	-203.5719780066901	0.9999999999999999	51.14470041166284	C13H18N2O	[M + H]+	LMRGURFWGRDIIQ	InChI=1S/C13H18N2O/c16-13(11-15-8-4-5-9-15)14-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,16)	N-benzyl-2-pyrrolidinylacetamide	C1CCN(C1)CC(=O)NCC2=CC=CC=C2	1.68155515	2214093;2214094	PubChem class - safety and toxic;PubChem:(2214093 2214094);PubMed	67108930	219.14969	243.451875	1243_sirius_1275	1275
-8202	1	1	1	2	0.11663026858573382	-499.9382203636174	0.9206030150753769	32.01807041731499	C30H34N2O9	[M + H]+	STWONHBMCAIVMR	InChI=1S/C30H34N2O9/c1-37-24-12-26(39-3)25(38-2)10-20(24)21(11-28(35)40-4)30-29(36)23(33)9-19(41-30)16-31-13-17-8-18(15-31)22-6-5-7-27(34)32(22)14-17/h5-7,9-10,12,17-18,21,36H,8,11,13-16H2,1-4H3	null	COC1=CC(=C(C=C1C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100000002;99999999;100623191;100623203;102564666	PubChem:(100000002 99999999 100623191 100623203 102564666);COCONUT:(CNP0406531)	2097154	567.23451	570.085	5805_sirius_6098	6098
-8203	1	1	2	2	0.1165924390733104	-69.68063567499757	0.9999999999999999	175.32006368248582	C13H24O3	[M - H2O + H]+	VCQPBSIAFYGMDJ	InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h9,11,14H,1-8,10,12H2,(H,15,16)	null	C(CCCCCO)CCCCC=CC(=O)O	3.79999995	86289799;89852957	PubChem:(86289799 89852957);CHEBI:(79165)	34	211.16968	349.20375	2745_sirius_2825	2825
-8204	1	1	1	1	0.116570906554371	-579.7648064030866	0.9999999999999999	25.989632997967725	C35H42N2O6	[M + H]+	LCOKGKMUZDCAES	InChI=1S/C35H42N2O6/c1-22(2)13-29-26(6-8-31(39)35(29)43-4)18-28(16-25-10-12-37-21-25)33(41)19-32(40)27(15-24-9-11-36-20-24)14-23-5-7-30(38)34(17-23)42-3/h5-12,17,20-22,27-28,33,38-39,41H,13-16,18-19H2,1-4H3	null	CC(C)CC1=C(C=CC(=C1OC)O)CC(CC2=C[N-]C=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)CC4=C[CH+]N=C4)O	0.0	""	COCONUT:(CNP0098722)	2097152	587.31224	633.1465625	7121_sirius_7535	7535
-8205	1	1	1	3	0.11655550324430765	-560.3701610342385	0.5753768844221105	25.96433998168999	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.2605	540.91125	5294_sirius_5530	5530
-8206	1	2	1	3	0.11649922686023423	-542.5691739219664	0.05628140703517589	61.94807133102663	C15H19NO7S	[M + H]+	IJOXGJOZIPBDDG	InChI=1S/C15H19NO7S/c1-8(14(19)16-7-12(17)18)24-15(20)9-5-10(21-2)13(23-4)11(6-9)22-3/h5-6,8H,7H2,1-4H3,(H,16,19)(H,17,18)	N-[1-oxo-2-[(3,4,5-trimethoxybenzoyl)thio]propyl]glycine	CC(C(=O)NCC(=O)O)SC(=O)C1=CC(=C(C(=C1)OC)OC)OC	1.60000002	3019094	PubChem:(3019094);NORMAN:(NS00059076)	262146	358.09622	242.39	1238_sirius_1270	1270
-8207	1	1	3	3	0.11646937767665884	-41.266626827219945	0.9999999999999999	185.36010465394978	C21H24O6	[M - H2O + H]+	NQWVSMVXKMHKTF	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3	Arctigenen	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC	3.5999999	64981;230232;377766;5318509;28125531;36689132	HMDB:(30087);SuperNatural:(SN00002371 SN00232025 SN00156314);ZINC bio:(ZINC00899931 ZINC01615343 ZINC01615344 ZINC01615345);additional;MeSH:(64981);Plantcyc:(CPD-17600);PubMed;COCONUT:(CNP0213992);KNApSAcK:(608);Natural Products:(UNPD80868 UNPD165401 UNPD195886);PubChem:(64981 230232 377766 5318509 28125531 36689132);CHEBI:(79);PubChem class - bio and metabolites;KEGG:(C10545);Training Set;PubChem class - drug;Biocyc:(CPD-17600)	54192510	355.15467	544.375	5336_sirius_5576	5576
-8208	1	1	1	1	0.11645157149448297	-75.17995973692153	0.9999999999999999	139.01548944911437	C40H54O4	[M + H]+	CSIFRWRBOOQRBP	InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-22-34-32(5)36(43)35(42)27-37(34,6)7)15-11-12-16-29(2)18-14-20-31(4)23-24-40-38(8,9)25-33(41)26-39(40,10)44-40/h11-24,33,35,41-42H,25-27H2,1-10H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	10.0	24886454	COCONUT:(CNP0219618);Natural Products:(UNPD11512);PubChem:(24886454);SuperNatural:(SN00320580);KEGG Mine	8593113090	599.41038	764.6130727603409	9560_sirius_10224	10224
-8209	1	2	1	2	0.1164504627619005	-341.43306518470746	0.022110552763819093	32.350370671059856	C24H23N5O6	[M + H]+	JOMMSJXUXGJPOT	InChI=1S/C24H23N5O6/c25-20(30)10-9-18(23(33)34)27-21(31)19(11-13-12-26-16-7-3-1-5-14(13)16)29-22(32)15-6-2-4-8-17(15)28-24(29)35/h1-8,12,18-19,26H,9-11H2,(H2,25,30)(H,27,31)(H,28,35)(H,33,34)	5-amino-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCC(=O)N)C(=O)O)N3C(=O)C4=CC=CC=C4NC3=O	0.899999976	1791176;1791177;4836495;16406239;16406306	COCONUT:(CNP0387132);PubChem:(1791176 1791177 4836495 16406239 16406306);ZINC bio:(ZINC08876392 ZINC08876424 ZINC20611553)	2105346	478.17155	323.07875	2372_sirius_2441	2441
-8210	1	1	1	1	0.11644025970324429	-619.6525207874878	0.9999999999999999	76.1440060251743	C32H43NO3	[M + H]+	QPEDHRUJCSVRGT	InChI=1S/C32H43NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)	null	CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C=C(C)C=CC#CC=CC=C(C)C(=O)NC(C)CO)O	7.19999981	10648744;10254981	MeSH:(10648744);PubChem:(10648744 10254981);PubMed	70	490.33228	981.0074999999999	12484_sirius_13434	13434
-8211	1	1	1	1	0.11640274129036399	-227.1399744177089	0.9999999999999999	127.72529833952721	C25H32O9	[M + H]+	IVULARSTEOYXEB	InChI=1S/C25H32O9/c1-11-12(2)22(34-13(3)26)15-10-17(30-5)24(32-7)25(33-8)19(15)18-14(20(11)27)9-16(29-4)23(31-6)21(18)28/h9-12,20,22,27-28H,1-8H3	Kadangustin A	CC1C(C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C1O)OC)OC)O)OC)OC)OC)OC(=O)C)C	3.29999995	25265781;24862635	COCONUT:(CNP0148083);KNApSAcK:(39510);Natural Products:(UNPD183536);PubChem:(25265781 24862635);SuperNatural:(SN00366039);PubMed	3178578	477.21204	667.04625	7743_sirius_8211	8211
-8212	1	1	1	1	0.11639263184716525	-278.5854655415004	0.9999999999999999	89.98982605259532	C30H54N2O2	[M + H]+	RWXBZLYIOQLHHZ	InChI=1S/C30H54N2O2/c1-23-21-31-19-11-15-25-13-8-4-6-10-18-28-24(2)22-32-20-12-16-26(30(32)34-28)14-7-3-5-9-17-27(23)33-29(25)31/h23-30H,3-22H2,1-2H3	null	CC1CN2CCCC3C2OC1CCCCCCC4CCCN5C4OC(CCCCCC3)C(C5)C	8.30000019	10790710;14395612;21575356	COCONUT:(CNP0401339);Natural Products:(UNPD192110 UNPD194547);PubChem:(10790710 14395612 21575356);SuperNatural:(SN00310286 SN00334703)	3178498	475.42639	928.9875	11717_sirius_12573	12573
-8213	1	1	1	1	0.11638065230396881	-399.71094300909294	0.9999999999999999	60.829762525400795	C18H27NO8	[M + H]+	FEMZDTCUQKSHTJ	InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3	null	CC1C(C(C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C1(C)O)[O-])(CO)O)C	-0.839184821	""	COCONUT:(CNP0055488);Natural Products:(UNPD90858);SuperNatural:(SN00228527)	3178496	386.18175	284.5937890625	1802_sirius_1849	1849
-8214	1	1	2	2	0.11637671786113815	-236.78248082245435	0.9999999999999999	68.47515299365497	C15H14O11	[M + H]+	JOAXJANKYFAAFC	InChI=1S/C15H14O11/c16-8(5-1-2-6-7(3-5)24-4-23-6)14(22)26-15-11(19)9(17)10(18)12(25-15)13(20)21/h1-3,9-12,15,17-19H,4H2,(H,20,21)	null	C1OC2=C(O1)C=C(C=C2)C(=O)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	-0.400000006	131835663	HMDB:(129413);PubChem:(131835663);PubChem class - bio and metabolites	16777226	371.06184	154.285	606_sirius_620	620
-8215	1	1	3	3	0.11632595421336026	-106.64818403214451	0.9999999999999999	25.732328643288803	C21H22O5	[M - H2O + H]+	VXWKOHGZGNPTQE	InChI=1S/C21H22O5/c1-13(2)4-9-16-18(23)11-10-17(21(16)26-3)20(25)12-19(24)14-5-7-15(22)8-6-14/h4-8,10-11,22-23H,9,12H2,1-3H3	null	CC(=CCC1=C(C=CC(=C1OC)C(=O)CC(=O)C2=CC=C(C=C2)O)O)C	4.30000019	24970518	COCONUT:(CNP0308388);Natural Products:(UNPD65901);PubChem:(24970518);SuperNatural:(SN00382325)	3178498	337.14387	616.98	6749_sirius_7132	7132
-8216	1	7	1	5	0.11630762784233221	-532.8397685265567	0.06532663316582915	33.9853236810489	C17H18N2O7S	[M + K]+	KGKVSQJGAFFWHI	InChI=1S/C17H18N2O7S/c1-19-6-5-11-12(17(19)20)13(23-2)14-15(26-9-25-14)16(11)27(21,22)18-8-10-4-3-7-24-10/h3-4,7,18H,5-6,8-9H2,1-2H3	null	CN1CCC2=C(C1=O)C(=C3C(=C2S(=O)(=O)NCC4=CC=CO4)OCO3)OC	0.800000012	99998769	PubChem:(99998769);COCONUT:(CNP0406402)	2097154	433.04606	510.06505859375	4663_sirius_4852	4852
-8217	1	1	1	1	0.1162508517236476	-560.639497143616	0.0	82.18734370947082	C34H45N3O8	[M + H]+	VMPGXXJQQFZKKW	InChI=1S/C34H45N3O8/c1-8-19(2)30(33(40)37-15-13-21(14-16-37)34(41)45-7)36-26-12-10-23-24(18-27(26)39)25(35-20(3)38)11-9-22-17-28(42-4)31(43-5)32(44-6)29(22)23/h10,12,17-19,21,25,30H,8-9,11,13-16H2,1-7H3,(H,35,38)(H,36,39)	null	CCC(C)C(C(=O)N1CCC(CC1)C(=O)OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	3.97228265	110207013;133538285	PubChem:(110207013 133538285);COCONUT:(CNP0320015)	2097154	624.32869	511.23625000000004	4683_sirius_4874	4874
-8218	1	1	1	1	0.11617487653235425	-205.19982235704822	0.9999999999999999	51.36158782031486	C15H19NO4	[M + Na]+	RPJMLWMATNCSIS	InChI=1S/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)	Cyclohexanecarboxylic acid, 2-[[(phenylmethoxy)carbonyl]amino]-	C1CCC(C(C1)C(=O)O)NC(=O)OCC2=CC=CC=C2	3.0	2733677;10826376;12512607;18599068;40481402;51341834	PubChem:(2733677 10826376 12512607 18599068 40481402 51341834);COCONUT:(CNP0162268)	2097154	300.12106	541.8066259765625	5303_sirius_5540	5540
-8219	1	1	1	1	0.11616042397550208	-374.88212895032126	0.9999999999999999	31.37708535018538	C28H41NO5	[M - H2O + H]+	RRKFWSZOPMXRGB	InChI=1S/C28H41NO5/c1-27-14-13-24-28(2,19-33-26(34-24)18-32-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)17-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3	6a,10b-dimethyl-7-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)decahydro-1H-naphtho[2,1-d][1,3]dioxin-8-ol	CC12CCC3C(C1CCC(C2CC(=O)N4CCCCC4)O)(COC(O3)COC5=CC=CC=C5)C	4.0999999	3611639;11884953;11884954;23955793	PubChem:(3611639 11884953 11884954 23955793);COCONUT:(CNP0011943)	2097154	454.29573	717.1	8862_sirius_9457	9457
-8220	1	1	1	1	0.11615744993206667	-356.14174615824413	0.9999999999999999	13.629218247739486	C28H34N2O4	[M + Na]+	QKWHCHSTNUSLMH	InChI=1S/C28H34N2O4/c1-31-24-12-10-22(18-26(24)33-3)14-16-29-28(20-21-8-6-5-7-9-21)30-17-15-23-11-13-25(32-2)27(19-23)34-4/h5-13,18-19H,14-17,20H2,1-4H3,(H,29,30)	N,N''-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanimidamide	COC1=C(C=C(C=C1)CCNC(=NCCC2=CC(=C(C=C2)OC)OC)CC3=CC=CC=C3)OC	5.0	3758738;4660408;42617157;45115536	COCONUT:(CNP0173569 CNP0365244);PubChem:(3758738 4660408 42617157 45115536);SuperNatural:(SN00077251);ZINC bio:(ZINC08453899)	3153922	485.2418	447.7775	3866_sirius_3991	3991
-8221	1	1	1	1	0.1161522451854569	-657.9192853503147	0.9999999999999999	36.69169577412779	C35H40N2O7	[M + Na]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	623.27374	686.5334375	8219_sirius_8755	8755
-8222	1	1	1	1	0.11611559188438199	-358.14374383109407	0.9974874371859295	37.78638541336485	C20H33NO7	[M + H]+	ACZWIDANLCXHBM	InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)	candoxatrilat	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	1.29999995	123697;443380;101598314	COCONUT:(CNP0186941);PubChem:(123697 443380 101598314);CHEBI:(3354);ZINC bio:(ZINC03775000);PubChem class - bio and metabolites;MeSH:(123697 443380);KEGG:(C11721);PubMed	18882918	400.23414	390.70500000000004	3224_sirius_3321	3321
-8223	1	1	1	1	0.1160894514737542	-97.44357540320978	0.9999999999999999	129.66076191591347	C11H8O4	[M + H]+	MZYWEENVJLHIQN	InChI=1S/C11H8O4/c1-14-8-3-2-4-9-10(8)11(13)7(5-12)6-15-9/h2-6H,1H3	null	COC1=CC=CC2=C1C(=O)C(=CO2)C=O	1.20000005	11252690	COCONUT:(CNP0051876);PubChem:(11252690);SuperNatural:(SN00030479);ZINC bio:(ZINC33495284);additional	3678210	205.04986	535.8353125000001	5185_sirius_5410	5410
-8224	1	1	1	1	0.11596795067456808	-127.25510379316277	0.9793969849246232	6.522557444132008	C16H17NO2	[M + Na]+	WUIBKBDHYVOURV	InChI=1S/C16H17NO2/c1-19-15-9-7-14(8-10-15)16(18)17-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,17,18)	Oprea1_550672	COC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2	3.0999999	239030	COCONUT:(CNP0130028);PubChem:(239030);SuperNatural:(SN00118005);ZINC bio:(ZINC00270676);Training Set;PubMed	3170370	278.11562	534.77	5151_sirius_5375	5375
-8225	1	1	1	1	0.1159107760691421	-54.483095155300646	0.9989949748743718	28.029050669527585	C24H42O21	[M + K]+	KIVNLJUQURJJIY	InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)21(39-5)43-19-7(3-27)41-23(17(37)13(19)33)45-24-18(38)14(34)20(8(4-28)42-24)44-22-16(36)12(32)10(30)6(2-26)40-22/h5-38H,1-4H2	(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-6-[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO)O)O)O)O	-8.5	11983530;10462067;102002357;100968853	COCONUT:(CNP0321739);Natural Products:(UNPD83128);PubChem:(11983530 10462067 102002357 100968853);SuperNatural:(SN00329217)	3178498	705.1856	59.025565146505826	120_sirius_125	125
-8226	1	1	1	1	0.11586233911297118	-160.10111512829204	0.03718592964824121	45.71538252742556	C18H17NO3	[M + H]+	HIZRJOUYMUFYHL	InChI=1S/C18H17NO3/c1-20-16-6-4-13(5-7-16)15(12-19)10-14-11-17(21-2)8-9-18(14)22-3/h4-11H,1-3H3	null	COC1=CC=C(C=C1)C(=CC2=C(C=CC(=C2)OC)OC)C#N	3.5999999	10447213;85145733	MeSH:(85145733);PubChem:(10447213 85145733);PubMed	70	296.12864	661.4837500000001	7618_sirius_8073	8073
-8227	1	8	1	9	0.11580483661535576	-164.92477319502385	0.03768844221105528	92.36757898237303	C29H54O10	[M + Na]+	SBGWJWSBSIKUMI	InChI=1S/C29H54O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)38-22(20-36-24(31)17-4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h22-23,26-30,33-35H,3-21H2,1-2H3	null	CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCC	5.9000001	51035412;75602469	PubChem:(51035412 75602469);PubChem class - bio and metabolites	16777218	585.36275	949.1187500000001	11999_sirius_12888	12888
-8228	1	1	2	2	0.11580104685298928	-80.57892726768561	0.9999999999999999	143.52714376618474	C15H24O3	[M + H]+	XPXCWUPURKUWHC	InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)	Todomatuic acid	CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)O	3.0999999	28809;12444430;25200651;25200652	COCONUT:(CNP0062399 CNP0291639);KNApSAcK:(11903);Natural Products:(UNPD16100 UNPD170798);PubChem:(28809 12444430 25200651 25200652);SuperNatural:(SN00041886 SN00041888 SN00039540 SN00369983 SN00041887 SN00267557);ZINC bio:(ZINC59064689 ZINC72320329 ZINC72320330 ZINC72320331);Biocyc:(CPD-8836);KEGG Mine	8593123346	253.17987	644.315625	7374_sirius_7820	7820
-8229	1	1	1	1	0.11578652234580744	-634.6681060963413	0.9999999999999999	68.5699310100175	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27619	600.029326171875	6395_sirius_6742	6742
-8230	1	1	1	1	0.11572375783400618	-228.37824496868197	0.9999999999999999	71.1962520244329	C28H32N2O3	[M + H]+	BZADLRLFYLYWJD	InChI=1S/C28H32N2O3/c1-21-12-13-24(18-22(21)2)30-16-14-29(15-17-30)19-25(31)20-33-27-11-7-6-10-26(27)28(32)23-8-4-3-5-9-23/h3-13,18,25,31H,14-17,19-20H2,1-2H3	[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone	CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C4=CC=CC=C4)O)C	5.0	206339	PubChem:(206339);PubChem class - safety and toxic	67108866	445.24929	724.163125	8985_sirius_9596	9596
-8231	1	1	1	1	0.11569424886609457	-126.14445369494831	0.9999999999999999	66.303171958738	C16H28O10	[M + H3N + H]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	398.20251	280.96866786956787	1738_sirius_1782	1782
-8232	1	1	1	1	0.11567999368837446	-99.97782955569703	0.9999999999999999	57.40273430393265	C18H38O4	[M + H]+	FKMHSNTVILORFA	InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3	Laureth-3	CCCCCCCCCCCCOCCOCCOCCO	4.4123559	76458;131668279	NORMAN:(NS00013815);PubChem:(76458 131668279);PubChem class - bio and metabolites;MeSH:(76458);PubChem class - safety and toxic;PubMed;KEGG Mine	8674082886	319.28482	879.292230202395	10943_sirius_11718	11718
-8233	1	1	1	1	0.11564713852961273	-425.7255453184025	0.9999999999999999	93.11347485843666	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32261	816.3030490243342	10127_sirius_10847	10847
-8234	1	2	1	2	0.11555033989185698	-1047.908489578257	0.014070351758793972	122.6564389432936	C43H48N4O8	[M + H]+	CUSQNXIDWSRALE	InChI=1S/C43H48N4O8/c1-52-29-9-5-7-27-31(29)46-23-40(21-24-20-38-13-18-54-30(38)10-16-47(51)17-12-42(27,35(38)47)43(24,46)50)36-39(14-19-55-36)22-25(33(48)53-2)32-41(11-15-45(34(39)41)37(40)49)26-6-3-4-8-28(26)44-32/h3-9,24,30,34-36,44,50H,10-23H2,1-2H3	null	COC1=CC=CC2=C1N3CC4(CC5C3(C26CC[N+]7(C6C8(C5)CCOC8CC7)[O-])O)C9C1(CCO9)CC(=C2C3(C1N(C4=O)CC3)C1=CC=CC=C1N2)C(=O)OC	2.89600277	""	COCONUT:(CNP0035369);Natural Products:(UNPD144352);SuperNatural:(UNPD144352)	3178496	749.35345	512.95	4722_sirius_4915	4915
-8235	1	1	1	1	0.11554020398535689	-410.12811110411155	0.9999999999999999	64.43548147592844	C26H39NO4	[M + H]+	ZXZKPBXOLRXLDZ	InChI=1S/C26H39NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h17,20-23H,3-16H2,1-2H3	(8alpha,13alpha,17alpha)-3-oxoandrost-4-en-17-yl 3-(morpholin-4-yl)propanoate	CC12CCC3C(C1CCC2OC(=O)CCN4CCOCC4)CCC5=CC(=O)CCC35C	3.92502022	1801339;1801340;4209165;7077449;11873251;11873252;11873253;11873254;11873255;11873256;11873257;11873258;16396530;99569008;124868056;124899375	COCONUT:(CNP0116325);PubChem:(1801339 1801340 4209165 7077449 11873251 11873252 11873253 11873254 11873255 11873256 11873257 11873258 16396530 99569008 124868056 124899375);SuperNatural:(SN00094585 SN00094584 SN00094587 SN00094586);ZINC bio:(ZINC20111436 ZINC20111438 ZINC20111440 ZINC20111442)	3153922	430.29622	824.9525	10242_sirius_10975	10975
-8236	1	1	1	1	0.1155209311526697	-221.75684769764968	0.9999999999999999	28.742501556182997	C10H17N5OS	[M + H]+	IQDIQUIWTZQDGC	InChI=1S/C10H17N5OS/c1-2-9-12-13-10(17-9)15-5-3-14(4-6-15)7-8(11)16/h2-7H2,1H3,(H2,11,16)	N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-1-piperazineacetamide	CCC1=NN=C(S1)N2CCN(CC2)CC(=O)N	0.400000006	3072303	PubChem:(3072303);PubChem class - safety and toxic	67108866	256.12375	528.155	5006_sirius_5216	5216
-8237	1	1	1	1	0.1155069389316704	-480.12434418941103	0.9999999999999999	71.97006290832773	C26H42N2O3	[M + H]+	UWAFLISLPAVYJA	InChI=1S/C26H42N2O3/c1-21(2)31-24-13-10-22(11-14-24)12-15-26(29)28(18-7-19-30-3)20-23-8-6-17-27-16-5-4-9-25(23)27/h10-11,13-14,21,23,25H,4-9,12,15-20H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCCOC)CC2CCCN3C2CCCC3	4.30000019	125429342	PubChem:(125429342);COCONUT:(CNP0177418)	2097154	431.32788	846.81	10519_sirius_11263	11263
-8238	1	1	1	1	0.11549887238625547	-679.1513883533494	0.9999999999999999	67.4836205578946	C36H51NO8	[M + H]+	JHWAARQHIFZXRY	InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)C[NH2+]C)O)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0049606 CNP0416427);SuperNatural:(SN00168846)	3145728	626.36973	945.37625	11925_sirius_12801	12801
-8239	1	1	1	1	0.11549809004204867	-322.3741894274945	0.9964824120603014	59.24796613188107	C15H23N3O3	[M + K]+	LAIWXTIUCUXOHX	InChI=1S/C15H23N3O3/c1-3-21-15(20)17-11-5-4-10-16-14(19)18-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,20)(H2,16,18,19)	null	CCOC(=O)NCCCCNC(=O)NC1=CC=C(C=C1)C	2.5453074	""	COCONUT:(CNP0221822);SuperNatural:(SN00140758)	3145728	332.13715	314.1110546875	2250_sirius_2309	2309
-8240	1	1	1	9	0.1154574582650132	-412.1655957263464	0.39447236180904527	37.99977556585958	C24H29N7O5	[M - H4O2 + H]+	IMXHGCRIEAKIBU	InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)	S1266_Selleck	COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5	1.89999998	44219749;71752999	PubChem:(44219749 71752999);CHEBI:(94742);additional;PubChem class - bio and metabolites;MeSH:(44219749);Training Set;PubMed	17317990	460.21017	649.53	7470_sirius_7921	7921
-8241	1	1	1	1	0.11544941328336353	-147.49704845423253	0.9999999999999999	142.56505390155291	C28H44O3	[M + H]+	ZGLHBRQAEXKACO	InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3	Ercalcitriol	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	4.9000001	4525693;6437855;9547236;9547243;9547244;9547245;9547246;9547247;9547248;9547249;9547250;11510212;13080242;11690486;10202864;10320404;44595705;44595846;44595847;54545809;54545810;54545811;54545812;53486188;60204123;58420699;58420700;58420723;66577026;70699390;71311082;71312250;73946280;71463883;86315559;86333217;87086023;87089291;87663194;87663874;88694239;88694906;88694968;88702313;88364016;88979275;92131196;92132756;92853215;101617367;101924996;101477117;101477120;102585002;117064628;117590618;118524614;118524615;117668818;125033111;125033112;125033113;122172546;122172900;122176737;123812576;124226491;124226492;124226493;124226494;124427301;126456274;129606968;131675017;131697806;131706727;131708913;134715546;131954614;138107537;138113615	HMDB:(6225);SuperNatural:(SN00216630);ZINC bio:(ZINC12496790 ZINC38253912);additional;MeSH:(6437855 9547243 101617367);PubMed;COCONUT:(CNP0106415);PubChem:(4525693 6437855 9547236 9547243 9547244 9547245 9547246 9547247 9547248 9547249 9547250 11510212 13080242 11690486 10202864 10320404 44595705 44595846 44595847 54545809 54545810 54545811 54545812 53486188 60204123 58420699 58420700 58420723 66577026 70699390 71311082 71312250 73946280 71463883 86315559 86333217 87086023 87089291 87663194 87663874 88694239 88694906 88694968 88702313 88364016 88979275 92131196 92132756 92853215 101617367 101924996 101477117 101477120 102585002 117064628 117590618 118524614 118524615 117668818 125033111 125033112 125033113 122172546 122172900 122176737 123812576 124226491 124226492 124226493 124226494 124427301 126456274 129606968 131675017 131697806 131706727 131708913 134715546 131954614 138107537 138113615);CHEBI:(86320);PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set;KEGG Mine	8677515374	429.33727	1017.24	12909_sirius_13925	13925
-8242	1	1	2	2	0.11531580722732476	-482.9086027835435	0.9999999999999999	62.27438551550145	C33H38N4O7	[M + H]+	YBMURDXOXTZLGU	InChI=1S/C33H38N4O7/c1-19(38)35-22-9-11-23(12-10-22)37-30(41)7-6-16-34-27-15-13-24-25(18-28(27)40)26(36-20(2)39)14-8-21-17-29(42-3)32(43-4)33(44-5)31(21)24/h9-13,15,17-18,26H,6-8,14,16H2,1-5H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4=CC=C(C=C4)NC(=O)C)OC)OC)OC	3.40828967	75491855;110210041;124864424	PubChem:(75491855 110210041 124864424);COCONUT:(CNP0403792)	2097154	603.2824	671.67296875	7911_sirius_8403	8403
-8243	1	1	1	1	0.11526466191687108	-449.2661456080136	0.9999999999999999	95.57004935501242	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32241	799.6156249999999	9939_sirius_10644	10644
-8244	1	1	2	2	0.11524982912861893	-241.6770070625565	0.9999999999999999	58.2882096034006	C17H18N2O4	[M + H3N + H]+	HTLJDVIHWALVJK	InChI=1S/C17H18N2O4/c20-14-8-3-1-6-12(14)16(22)18-10-5-11-19-17(23)13-7-2-4-9-15(13)21/h1-4,6-9,20-21H,5,10-11H2,(H,18,22)(H,19,23)	Propylene-bis-salicylamide	C1=CC=C(C(=C1)C(=O)NCCCNC(=O)C2=CC=CC=C2O)O	2.9000001	212503;21860048	PubChem class - safety and toxic;PubChem:(212503 21860048);PubMed	67108930	332.16105	420.884375	3526_sirius_3641	3641
-8245	1	1	3	3	0.11524189037967174	-147.58201733839286	0.9999999999999999	108.47906081033007	C28H46O3	[M + H]+	LLPKQBJHBHLEIV	InChI=1S/C28H46O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-26,29-31H,3,7-10,13-17H2,1-2,4-6H3	(5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	5.5	5283793;9845600;10094239;10137584;12993354;14701435;14701436;10432868;58992545;91561457;102461641	MeSH:(14701436);PubChem:(5283793 9845600 10094239 10137584 12993354 14701435 14701436 10432868 58992545 91561457 102461641);PubMed	70	431.35261	997.0625	12716_sirius_13712	13712
-8246	1	6	1	3	0.11520505406161195	-405.1482141281618	0.18643216080402011	77.15598692535383	C25H26ClN3O5	[M + H]+	WOVOBLGUSQNZJX	InChI=1S/C25H26ClN3O5/c1-16-27-14-22(34-16)24(31)29-18-5-8-20(21(26)13-18)23(30)28-15-25(9-11-33-12-10-25)17-3-6-19(32-2)7-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,30)(H,29,31)	null	CC1=NC=C(O1)C(=O)NC2=CC(=C(C=C2)C(=O)NCC3(CCOCC3)C4=CC=C(C=C4)OC)Cl	3.9000001	89661926	PubChem:(89661926);PubMed;PubChem class - bio and metabolites	16777282	484.16309	832.64375	10330_sirius_11066	11066
-8247	1	1	1	1	0.11519313181299431	-422.0600614922585	0.9999999999999999	32.89644266278128	C35H48O8	[M + Na]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	619.32487	938.085	11846_sirius_12717	12717
-8248	1	1	1	1	0.11518734877435197	-175.4591027630177	0.9999999999999999	134.1570791581164	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.08623	669.30515625	7797_sirius_8273	8273
-8249	1	1	1	1	0.11517180365301986	-499.3505147854041	0.9999999999999999	81.28876475720521	C33H41NO5	[M + H]+	UDAKLXKUDGRWLU	InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3	3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CCC(=O)N4CCC5(CCCCC5C4)O	5.5999999	1764923;3544000;6570807;16400412;42235370	COCONUT:(CNP0349028);PubChem:(1764923 3544000 6570807 16400412 42235370);SuperNatural:(SN00082664);ZINC bio:(ZINC08918209)	3153922	532.30628	763.016875	9528_sirius_10191	10191
-8250	1	1	1	1	0.11513795010872281	-211.94341829110908	0.9999999999999999	126.87634719715287	C16H23NO3	[M + H]+	BPLJIBDENZHXKI	InChI=1S/C16H23NO3/c1-3-11(2)14(10-18)17-16(19)9-12-4-5-15-13(8-12)6-7-20-15/h4-5,8,11,14,18H,3,6-7,9-10H2,1-2H3,(H,17,19)	null	CCC(C)C(CO)NC(=O)CC1=CC2=C(C=C1)OCC2	2.20000005	91637761	PubChem:(91637761);COCONUT:(CNP0160524)	2097154	278.17574	532.72703125	5118_sirius_5338	5338
-8251	1	1	1	1	0.11508471442179351	-138.70028341235462	0.9959798994974874	40.06440244154969	C22H38O13	[M + Na]+	MEOQZOZNHJAYBW	InChI=1S/C22H38O13/c1-10(2)5-14(26)32-19-13(8-24)31-21(18(30)17(19)29)35-22(9-25)20(16(28)12(7-23)34-22)33-15(27)6-11(3)4/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3	null	CC(C)CC(=O)OC1C(OC(C(C1O)O)OC2(C(C(C(O2)CO)O)OC(=O)CC(C)C)CO)CO	-1.18199217	126961184	PubChem:(126961184);PubMed;Biocyc:(CPD-19613)	2114	533.22098	272.49625000000003	1644_sirius_1686	1686
-8252	1	1	1	1	0.11508357505260658	-387.35632538046247	0.9999999999999999	78.94578010522397	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39047	924.482578125	11615_sirius_12463	12463
-8253	1	8	3	3	0.11504211096566512	-26.485779372505167	0.9999999999999999	91.86589033184873	C12H22O11	[M - H4O2 + H]+	DXALOGXSFLZLLN	InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2	Leucrose	C(C1C(C(C(C(O1)OC(CO)C(C(C(=O)CO)O)O)O)O)O)O	-4.80000019	165577;22315804;68124206;92132332	COCONUT:(CNP0294059);HMDB:(29919);PubChem:(165577 22315804 68124206 92132332);additional;PubChem class - bio and metabolites;MeSH:(165577);Training Set;PubMed	19415118	307.10285	62.46911252025646	214_sirius_222	222
-8254	1	1	1	2	0.11493078060691024	-821.9490905272783	0.27386934673366836	74.11087461494276	C42H50N2O8	[M - H2O + H]+	YXNIPWMAQDMNSQ	InChI=1S/C42H50N2O8/c1-43(2)15-13-26-20-40(50-9)42(51-10)41-29(26)12-11-25-19-39(37(48-7)23-31(25)41)52-33-24-38(49-8)35(46-5)21-28(33)17-32-30-22-36(47-6)34(45-4)18-27(30)14-16-44(32)3/h11-12,18-24,32H,13-17H2,1-10H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)C=CC6=C5C(=C(C=C6CCN(C)C)OC)OC)OC)OC)OC)OC)OC	7.9000001	102081689	COCONUT:(CNP0105893);Natural Products:(UNPD43698);PubChem:(102081689);SuperNatural:(SN00329472)	3178498	693.35377	887.75	11056_sirius_11840	11840
-8255	1	1	1	1	0.11487609216547932	-299.14535102819815	0.9999999999999999	112.73487709516922	C24H38O10	[M + H3N + H]+	RHDHLQKXFJOPEK	InChI=1S/C24H38O10/c1-10(25)33-18-12-7-8-13-22(6,31)15-14(27)16(28)20(3,4)24(15,32)17(29)19(34-11(2)26)23(13,18)9-21(12,5)30/h12-19,27-32H,7-9H2,1-6H3	Kalmitoxin VI	CC(=O)OC1C2CCC3C1(CC2(C)O)C(C(C4(C(C3(C)O)C(C(C4(C)C)O)O)O)O)OC(=O)C	-1.10000002	44559347	PubChem:(44559347);COCONUT:(CNP0080215)	2097154	504.28122	399.63	3331_sirius_3437	3437
-8256	1	1	1	1	0.11484029276184071	-175.82251097359844	0.9999999999999999	67.15678176219794	C19H38N2O2	[M + H]+	QKJRNVLZJXENQW	InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-12-19(22)20-13-11-14-21-15-17-23-18-16-21/h2-18H2,1H3,(H,20,22)	3-Lauroylamidopropyl morpholine	CCCCCCCCCCCC(=O)NCCCN1CCOCC1	4.69999981	105296	PubChem:(105296);NORMAN:(NS00035959)	262146	327.3014	870.639619140625	10841_sirius_11612	11612
-8257	1	1	1	1	0.11482006586513786	-423.51842716358783	0.9999999999999999	91.98365960049418	C30H41NO4	[M + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	480.31095	927.2822672748566	11681_sirius_12534	12534
-8258	1	1	1	1	0.11479783147734732	-280.0402438589015	0.9999999999999999	16.110465735162045	C26H33NO3	[M + Na]+	AODQPEYJWVSBSM	InChI=1S/C26H33NO3/c1-3-5-6-7-8-9-20-30-25-17-12-23(13-18-25)21-27-24-15-10-22(11-16-24)14-19-26(28)29-4-2/h10-19,21H,3-9,20H2,1-2H3	Ethyl 3-[4-[(4-octoxyphenyl)methylideneamino]phenyl]prop-2-enoate	CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC	7.30000019	2753465;5705756	COCONUT:(CNP0024647);PubChem:(2753465 5705756);SuperNatural:(SN00136976);ZINC bio:(ZINC68569021)	3153922	430.23604	853.655	10611_sirius_11368	11368
-8259	1	1	1	1	0.11479247023569875	-476.6159635639101	0.9999999999999999	105.39916059448929	C30H53NO3	[M + H]+	FFRJSKDVDFPYMM	InChI=1S/C30H52NO3/c1-20(8-7-15-30(6)31(33)27(2,3)19-34-30)24-11-12-25-23-10-9-21-18-22(32)13-16-28(21,4)26(23)14-17-29(24,25)5/h20-26,32H,7-19H2,1-6H3/q-1	26-Nor-25-doxylcholestanol	CC(CCCC1(N(C(CO1)(C)C)[O-])C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C	7.69999981	125890;53461980	MeSH:(125890);PubChem:(125890 53461980);PubMed	70	476.41043	960.5505983408711	12194_sirius_13103	13103
-8260	1	1	1	6	0.11478867841937812	-495.78403219194047	0.4407035175879397	24.71864843408069	C32H30N6O5	[M + H]+	PYJSGHOWEUZZNM	InChI=1S/C32H30N6O5/c33-31(25-5-1-3-13-35-25)37-21-7-9-23(29(19-21)41-17-15-39)27-11-12-28(43-27)24-10-8-22(20-30(24)42-18-16-40)38-32(34)26-6-2-4-14-36-26/h1-14,19-20,39-40H,15-18H2,(H2,33,37)(H2,34,38)	2-Pyridinecarboximidamide, N,N''''-(2,5-furandiylbis(3-(2-hydroxyethoxy)-4,1-phenylene))bis-	C1=CC=NC(=C1)C(=NC2=CC(=C(C=C2)C3=CC=C(O3)C4=C(C=C(C=C4)N=C(C5=CC=CC=N5)N)OCCO)OCCO)N	2.79999995	72941848;135565898	MeSH:(135565898);PubChem:(72941848 135565898);PubMed	70	579.2342	577.3106250000001	5965_sirius_6276	6276
-8261	1	1	2	2	0.11476139083891208	-116.8404204000935	0.9999999999999999	45.48505641168631	C22H32O4	[M - H2O + H]+	XAJLLTOCAVCFMD	InChI=1S/C22H32O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h12,16-21H,4-11H2,1-3H3	3beta,17beta-Diacetoxy-4-estrene	CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4OC(=O)C)C	4.0	3081499;21155519;25241080	MeSH:(3081499);PubChem:(3081499 21155519 25241080);PubMed	70	343.22729	1025.38	12998_sirius_14019	14019
-8262	1	4	1	3	0.11474908543964021	-325.1583597501643	0.19798994974874373	40.558815262149764	C27H35N5O6	[M + Na]+	CMINWSPSBRREEO	InChI=1S/C27H35N5O6/c1-17(23(34)28-15-18-8-6-5-7-9-18)30-26(37)21(14-22(33)29-16-27(2,3)4)31-24(35)19-10-12-20(13-11-19)25(36)32-38/h5-13,17,21,38H,14-16H2,1-4H3,(H,28,34)(H,29,33)(H,30,37)(H,31,35)(H,32,36)	null	CC(C(=O)NCC1=CC=CC=C1)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NO	1.60000002	134823859;137349347;137704370	PubChem:(134823859 137349347 137704370);PubChem class - bio and metabolites	16777218	548.24773	616.245	6733_sirius_7112	7112
-8263	1	1	1	1	0.11471165030709028	-623.9789595718976	0.0	64.49195373343116	C23H25N7O5	[M + H]+	NVYMEDQKBQMAKF	InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)	methyl (3S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-[2-(1H-imidazol-3-ium-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate	COC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5	1.0	5326479;10390369;16115743;16116169	PubChem:(5326479 10390369 16115743 16116169);PubMed;PubChem class - bio and metabolites	16777282	480.19866	270.3775	1598_sirius_1639	1639
-8264	1	1	1	1	0.11470520701057722	-614.3024304448192	0.9999999999999999	99.08288062730477	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33828	861.651875	10727_sirius_11494	11494
-8265	1	1	1	1	0.11470214706944803	-369.69833815917616	0.9999999999999999	48.64252807072717	C23H36N2O3	[M + H]+	QGCXSMPIPBFEFM	InChI=1S/C23H36N2O3/c1-3-17-15-25(16-19-9-10-21(28-2)14-22(19)26)12-11-18(17)13-23(27)24-20-7-5-4-6-8-20/h9-10,14,17-18,20,26H,3-8,11-13,15-16H2,1-2H3,(H,24,27)	N-cyclohexyl-2-[(3R,4S)-3-ethyl-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]acetamide	CCC1CN(CCC1CC(=O)NC2CCCCC2)CC3=C(C=C(C=C3)OC)O	4.0	11943225;11943226	COCONUT:(CNP0052309);PubChem:(11943225 11943226);SuperNatural:(SN00015933);ZINC bio:(ZINC08300195)	3153922	389.2803	775.1747311401368	9668_sirius_10338	10338
-8266	1	1	1	1	0.11467160570792878	-256.9890185386429	0.9999999999999999	55.88224706273483	C17H21NO5	[M + H]+	QQVYIGKECIIXSB	InChI=1S/C17H21NO5/c1-12-11-18(8-9-22-12)17(20)7-5-14-4-6-15(23-13(2)19)16(10-14)21-3/h4-7,10,12H,8-9,11H2,1-3H3	Morpholine, 4-(4-hydroxy-3-methoxycinnamoyl)-2-methyl-, acetate	CC1CN(CCO1)C(=O)C=CC2=CC(=C(C=C2)OC(=O)C)OC	1.60000002	209432;6445049	PubChem:(209432 6445049);PubChem class - safety and toxic	67108866	320.15002	455.16617187500003	3964_sirius_4098	4098
-8267	1	1	1	1	0.114641926217424	-476.3965581494223	0.9999999999999999	43.33138544401612	C32H36N2O7	[M + H]+	DBHQQURTCIJTMF	InChI=1S/C32H36N2O7/c1-19-21(3)40-27-18-28-25(17-24(19)27)20(2)23(32(39)41-28)13-14-29(35)33-15-9-5-8-12-30(36)34-26(31(37)38)16-22-10-6-4-7-11-22/h4,6-7,10-11,17-18,26H,5,8-9,12-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)	(2S)-3-phenyl-2-[6-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]hexanoylamino]propanoic acid	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCCCCC(=O)NC(CC4=CC=CC=C4)C(=O)O)C)C	4.4000001	16405945	COCONUT:(CNP0041799 CNP0390744);PubChem:(16405945);SuperNatural:(SN00110928);ZINC bio:(ZINC70706333)	3153922	561.26066	623.381875	6890_sirius_7284	7284
-8268	1	1	1	2	0.11464123179442809	-182.1960789159666	0.1829145728643216	98.71719827463174	C14H28N6O4	[M + Na]+	JIAQTWVVLOYIOL	InChI=1S/C14H28N6O4/c1-9(21)19-10(5-2-3-7-15)12(22)20-11(13(23)24)6-4-8-18-14(16)17/h10-11H,2-8,15H2,1H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)	null	CC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O	-4.4000001	128963580	PubChem:(128963580);PubChem class - bio and metabolites	16777218	367.20794	773.79	9672_sirius_10343	10343
-8269	1	1	1	1	0.11462940017739008	-301.6008204569971	0.9999999999999999	59.23019104880519	C34H38O11	[M + H]+	HCRDYSMLGNXTDO	InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3	Kadangustin C	CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C=CC4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)C	4.69999981	24862692	COCONUT:(CNP0306067);KNApSAcK:(39512);Natural Products:(UNPD63198);PubChem:(24862692);SuperNatural:(SN00309130);PubMed	3178578	623.2508	843.3605983857299	10459_sirius_11202	11202
-8270	1	1	3	3	0.11457357262954421	-93.74494663908388	0.9999999999999999	151.37978931523148	C12H14O4	[M - H2O + H]+	DIVRAHZSTAIUNB	InChI=1S/C12H14O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-3,8H,4-7H2,(H,13,14)(H,15,16)	1,3-Benzenedipropanoicacid	C1=CC(=CC(=C1)CCC(=O)O)CCC(=O)O	2.0157969	2749422;7004838	COCONUT:(CNP0063663);PubChem:(2749422 7004838);SuperNatural:(SN00120463);PubMed;ZINC bio:(ZINC02163727)	3153986	205.08627	599.35375	6368_sirius_6713	6713
-8271	1	1	1	1	0.11456547246864987	-844.1109230059232	0.9999999999999999	61.036602403223355	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37024	764.7751831054687	9546_sirius_10209	10209
-8272	1	1	2	2	0.1145653421599742	-149.3329794140029	0.9999999999999999	57.233939221556895	C14H19NO3	[M - H2O + H]+	ZEVRIGOUYMJMLE	InChI=1S/C14H19NO3/c1-2-3-4-5-14(18)15-10-13(17)11-6-8-12(16)9-7-11/h6-9,16H,2-5,10H2,1H3,(H,15,18)	null	CCCCCC(=O)NCC(=O)C1=CC=C(C=C1)O	2.5	53360344	COCONUT:(CNP0175503);PubChem:(53360344);PubMed;CHEBI:(69740)	2097250	232.13358	560.4422265625001	5657_sirius_5934	5934
-8273	1	1	1	1	0.11455643966235508	-322.83685964018184	0.9999999999999999	81.68787973791962	C26H42N2O3	[M + H]+	UWAFLISLPAVYJA	InChI=1S/C26H42N2O3/c1-21(2)31-24-13-10-22(11-14-24)12-15-26(29)28(18-7-19-30-3)20-23-8-6-17-27-16-5-4-9-25(23)27/h10-11,13-14,21,23,25H,4-9,12,15-20H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCCOC)CC2CCCN3C2CCCC3	4.30000019	125429342	PubChem:(125429342);COCONUT:(CNP0177418)	2097154	431.32534	982.6898828125	12518_sirius_13480	13480
-8274	1	1	1	1	0.11455299839304414	-331.2119412301742	0.9999999999999999	87.43210927199215	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.40093	928.0735205078124	11690_sirius_12543	12543
-8275	1	1	1	1	0.11454881952839853	-187.33971140910003	0.9999999999999999	62.06834196779349	C14H13NO2	[M + H]+	BVTIGHQAQCJFGF	InChI=1S/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3	4-(1-acetylindol-3-yl)but-3-en-2-one	CC(=O)C=CC1=CN(C2=CC=CC=C21)C(=O)C	2.0	1627441;762246;775095	COCONUT:(CNP0311070);PubChem:(1627441 762246 775095);SuperNatural:(SN00074888);ZINC bio:(ZINC05382955)	3153922	228.10228	567.1151220703125	5754_sirius_6039	6039
-8276	1	1	1	1	0.11449191961160851	-137.9967762642938	0.9999999999999999	26.25002489885952	C14H15NO	[M + Na]+	ZZPLTGDBAAQGMZ	InChI=1S/C14H15NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-9,15-16H,10H2,1H3	4-[(4-methylanilino)methyl]phenol	CC1=CC=C(C=C1)NCC2=CC=C(C=C2)O	3.34422851	3647855	PubChem:(3647855);PubChem class - safety and toxic	67108866	236.10509	605.685	6513_sirius_6870	6870
-8277	1	1	1	1	0.11442926672937033	-689.7998818683766	0.9999999999999999	94.63455196784743	C42H63NO8	[M + H]+	TYMNWMCNMIHOHP	InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3	null	CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O	4.0	21774400;102593591	COCONUT:(CNP0144928);Natural Products:(UNPD186585);PubChem:(21774400 102593591);SuperNatural:(SN00366650)	3178498	710.46341	1020.4175	12934_sirius_13950	13950
-8278	1	1	1	2	0.1143868887643052	-279.73225585365094	0.9658291457286432	2.0537502772576293	C19H25NO3	[M + K]+	MKJULGUFZRFLFY	InChI=1S/C19H25NO3/c21-14-12-20(13-15-22)11-10-17-6-8-18(9-7-17)16-23-19-4-2-1-3-5-19/h1-9,21-22H,10-16H2	null	C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCN(CCO)CCO	2.81753492	10881595	COCONUT:(CNP0064218);PubChem:(10881595);SuperNatural:(SN00143136);ZINC bio:(ZINC68606132)	3153922	354.14674	690.4636315917969	8293_sirius_8839	8839
-8279	1	1	1	1	0.11437845270317958	-152.74379283980326	0.9999999999999999	86.74529724856032	C11H23NO6	[M + H]+	DKUZHSDZSMQOGQ	InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)	AmbotzPEG1370	C(COCCOCCOCCOCCN)C(=O)O	-4.0999999	22731902	MeSH:(22731902);PubChem class - safety and toxic;PubChem:(22731902);PubMed;PubChem class - bio and metabolites	83886150	266.16026	57.61072738647461	117_sirius_122	122
-8280	1	1	1	1	0.1143070905817604	-411.86175760898533	0.9999999999999999	76.45248104408866	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32251	782.787817993164	9779_sirius_10469	10469
-8281	1	1	1	2	0.11429641685602761	-353.35396409267776	0.9723618090452261	11.363467806084296	C30H50N2O3	[M + H]+	KDXQAUVFMVXNRX	InChI=1S/C30H50N2O3/c1-18(2)25(35)31-23-11-12-29-16-30(29)14-13-27(5)24(19(3)32(7)8)20(34)15-28(27,6)22(30)10-9-21(29)26(23,4)17-33/h9-10,18-24,33-34H,11-17H2,1-8H3,(H,31,35)	null	CC(C)C(=O)NC1CCC23CC24CCC5(C(C(CC5(C4C=CC3C1(C)CO)C)O)C(C)N(C)C)C	5.30000019	101904934	MeSH:(101904934);PubChem:(101904934);PubMed	70	487.38961	603.244375	6452_sirius_6806	6806
-8282	1	1	1	1	0.11427026876015475	-215.40720627271628	0.9999999999999999	43.793644526246645	C19H15NO5	[M + Na]+	FSSISQQLLXWUSL	InChI=1S/C19H15NO5/c1-22-16-6-3-12(9-18(16)23-2)15-11-25-17-10-13(24-8-7-20)4-5-14(17)19(15)21/h3-6,9-11H,8H2,1-2H3	2-[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl]oxyacetonitrile	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCC#N)OC	2.9000001	4894218	COCONUT:(CNP0106723);PubChem:(4894218);ZINC bio:(ZINC05345361)	2105346	360.0851	535.46146484375	5182_sirius_5407	5407
-8283	1	1	1	1	0.11424781326953094	-483.3023220883265	0.9999999999999999	50.75362703739031	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33196	1008.6737499999999	12840_sirius_13848	13848
-8284	1	1	1	1	0.11419600015996517	-181.73187492345008	0.9999999999999999	47.26156240250914	C13H16N2O	[M + H]+	JEROJODGMFWEAA	InChI=1S/C13H16N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-9,14H,1-3H3	Norpropyphenazone	CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C)C	3.0	162616	MeSH:(162616);PubChem:(162616);PubMed	70	217.13396	347.98875	2727_sirius_2807	2807
-8285	1	1	1	1	0.11408776219064935	-541.4519458561298	0.9999999999999999	42.77040784141081	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27619	711.2169775390626	8714_sirius_9295	9295
-8286	1	1	1	1	0.11393923300822303	-207.8913988283952	0.9999999999999999	150.42256127715842	C21H23NO4	[M + H]+	WQTCGTKIOCEKIR	InChI=1S/C21H23NO4/c1-24-19-11-16-5-7-22(13-17(16)12-20(19)25-2)21(23)10-14-3-4-15-6-8-26-18(15)9-14/h3-4,9,11-12H,5-8,10,13H2,1-2H3	null	COC1=C(C=C2CN(CCC2=C1)C(=O)CC3=CC4=C(CCO4)C=C3)OC	2.79999995	71755187	COCONUT:(CNP0325535);PubChem:(71755187);SuperNatural:(SN00116081)	3145730	354.17041	691.44875	8305_sirius_8852	8852
-8287	1	1	1	1	0.11389445037853009	-349.3179861782882	0.03869346733668342	37.4455517837423	C37H46O9	[M + H]+	FNRYFCMDOFJSOR	InChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-34-44-31-27-30-33(21-38,43-30)32(40)35(41)26(19-23(4)28(35)39)37(27,46-34)24(5)29(36(31,45-34)22(2)3)42-20-25-16-13-12-14-17-25/h10-19,24,26-27,29-32,38,40-41H,2,6-9,20-21H2,1,3-5H3	null	CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OCC7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO	3.50009871	""	COCONUT:(CNP0289582);Natural Products:(UNPD212869)	2129920	635.32247	1036.0802099609377	13080_sirius_14116	14116
-8288	1	1	2	2	0.11381237495759676	-73.4379688359875	0.9999999999999999	234.0090283744349	C14H20O	[M + H]+	RLXMQOKUFPBVGV	InChI=1S/C14H20O/c1-9-4-6-12(11(3)15)8-14-10(2)5-7-13(9)14/h5,12,14H,4,6-8H2,1-3H3	1-(3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone	CC1=C2CC=C(C2CC(CC1)C(=O)C)C	1.79999995	5316877	COCONUT:(CNP0144510);Natural Products:(UNPD121263);PubChem:(5316877);SuperNatural:(SN00242388 SN00160181)	3178498	205.15899	697.998046875	8413_sirius_8971	8971
-8289	1	1	1	1	0.11377922421799234	-207.6672903397199	0.9999999999999999	119.21680256595653	C18H39NO4	[M + H]+	MVKAHJLPJBMCFN	InChI=1S/C18H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(13-17(22)15-20)14-18(23)16-21/h17-18,20-23H,2-16H2,1H3	3,3''-(dodecylimino)dipropane-1,2-diol	CCCCCCCCCCCCN(CC(CO)O)CC(CO)O	3.20000005	102492;91864837;91864838;91864839	PubChem:(102492 91864837 91864838 91864839);NORMAN:(NS00041914)	262146	334.29569	346.7125	2706_sirius_2786	2786
-8290	1	1	1	1	0.11376740022481237	-457.54310947775787	0.9175879396984925	51.02308846171759	C37H48N2O7	[M + H]+	OHBRWRLFPZUTLS	InChI=1S/C37H48N2O7/c38-24-45-33-18-26(10-13-31(33)42)9-12-29(40)22-30(41)19-27(11-8-25-6-2-1-3-7-25)28-20-32(43)36(44)34(21-28)46-35-14-17-39-23-37(35)15-4-5-16-37/h1-3,6-7,10,13,18,20-21,27,30,35,39,41-44H,4-5,8-9,11-12,14-17,19,22-24,38H2/p+1	null	C1CCC2(C1)C[NH2+]CCC2OC3=CC(=CC(=C3O)O)C(CCC4=CC=CC=C4)CC(CC(=O)CCC5=CC(=C(C=C5)O)OCN)O	0.0	""	COCONUT:(CNP0046323 CNP0256373);SuperNatural:(SN00175845)	3145728	633.35413	738.8783203125	9208_sirius_9839	9839
-8291	1	3	1	4	0.11374046317590665	-124.729841348833	0.31809045226130656	23.55823131674899	C18H26O13	[M + Na]+	BSLDUMMCFUUGHA	InChI=1S/C18H26O13/c1-27-15(25)5-4-29-17(8-7(5)11(21)12(22)9(8)16(26)28-2)31-18-14(24)13(23)10(20)6(3-19)30-18/h4,6-14,17-24H,3H2,1-2H3	null	COC(=O)C1C2C(C(C1O)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	-2.70000005	11004866;45360282;95224502	COCONUT:(CNP0120817);KNApSAcK:(37534);Natural Products:(UNPD178482);PubChem:(11004866 45360282 95224502);SuperNatural:(SN00040717 SN00040716);ZINC bio:(ZINC67912146 ZINC67912147);additional;Training Set	3727378	473.12572	219.13	1017_sirius_1046	1046
-8292	1	1	2	2	0.11366811565312272	-92.09507130567138	0.9999999999999999	185.14452538601873	C21H22O7	[M + H]+	DZBHCHXEAGTVGF	InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3	null	COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4	3.4000001	10894475;10045680;11176633;101353301	COCONUT:(CNP0151000);Natural Products:(UNPD98831 UNPD70092);PubChem:(10894475 10045680 11176633 101353301);SuperNatural:(SN00253556 SN00368709);PubMed;KEGG Mine	8593113154	387.14487	347.04999999999995	2710_sirius_2790	2790
-8293	1	1	1	6	0.11366690057679187	-758.0452167826521	0.8487437185929649	52.39375994334695	C42H58N2O6	[M + H]+	WNHAADWBDITQLN	InChI=1S/C42H58N2O6/c1-26(2)10-5-11-27(3)12-6-14-30(25-46)35-23-31-15-8-19-41(50)20-18-32(36(17-9-21-45)42(31,41)39(35)49)28(4)37(47)22-29-13-7-16-33-34(29)24-38(48)44-40(33)43/h6-7,10,12-14,16,31,35-36,39-40,45-46,49-50H,3,5,8-9,11,15,17-25,43H2,1-2,4H3,(H,44,48)/p+1	null	CC(=CCCC(=C)C=CC=C(CO)C1CC2CCCC3(C2(C1O)C(C(=C(C)C(=O)CC4=C5CC(=O)NC(C5=CC=C4)[NH3+])CC3)CCCO)O)C	0.0	""	COCONUT:(CNP0062466 CNP0277111);SuperNatural:(SN00171186)	3145728	687.43659	363.815	2927_sirius_3012	3012
-8294	1	1	1	1	0.11365588142278699	-464.5144161551868	0.9999999999999999	147.03963085726045	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39066	933.651875	11765_sirius_12624	12624
-8295	1	1	1	1	0.11364547861804807	-784.7628457895765	0.9989949748743717	105.82960683339971	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23913	303.85375	2126_sirius_2183	2183
-8296	1	1	1	1	0.11362873174515274	-94.52036222442905	0.9999999999999999	166.99370672954086	C21H30O9	[M + H]+	FNHCEZDZQTYVET	InChI=1S/C21H30O9/c1-8-5-12(23)14-9(2)20(27)30-19(14)15-10(3-4-11(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h3,9,12-19,21-26H,4-7H2,1-2H3	null	CC1C2C(CC(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)CO)O)O)O)C)O	-0.419122249	""	COCONUT:(CNP0237979);KNApSAcK:(20532);Natural Products:(UNPD144570);SuperNatural:(SN00235990)	3178512	427.19657	284.32125	1801_sirius_1848	1848
-8297	1	1	1	1	0.11347703247928484	-580.507027108728	0.9999999999999999	70.62805302967486	C38H48N2O7	[M + H]+	BTRUGBLTMHCVTP	InChI=1S/C38H48N2O7/c1-23(2)12-32-27(7-9-34(43)38(32)47-5)18-29(13-25-10-11-40-22-25)35(44)20-36(45)31(16-24-6-8-33(42)37(17-24)46-4)28-14-26(21-39-3)15-30(41)19-28/h6-11,14-15,17,19,22-23,29,31,35,39-44H,12-13,16,18,20-21H2,1-5H3	null	CC(C)CC1=C(C=CC(=C1OC)O)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)CNC)O)O	6.67226315	""	COCONUT:(CNP0416746)	2097152	645.35376	615.60375	6723_sirius_7102	7102
-8298	1	1	1	1	0.11347546207333585	-506.16860758739233	0.9994974874371858	49.8661216691505	C38H48O11	[M + H]+	BTBAMGHCMIUGHZ	InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3	null	CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2OC(=O)C)C(=O)C(C)CC)OC(=O)C)CC=C(C)CCC=C(C)C)OC(=O)C)OC(=O)C)C	8.49598503	""	COCONUT:(CNP0371497);Natural Products:(UNPD140681);SuperNatural:(SN00331416)	3178496	681.32879	962.38	12228_sirius_13143	13143
-8299	1	4	1	5	0.11345813469753885	-148.7475371132964	0.03869346733668341	40.729191598836216	C32H58O10	[M + H3N + H]+	LFDLTLMEBDARLN	InChI=1S/C32H58O10/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)42-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33/h9-12,33H,2-8,13-30H2,1H3	3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(4-octylphenoxy)-	CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	4.0999999	460392	NORMAN:(NS00013912);PubChem:(460392);PubMed	262210	620.43795	778.2268771982193	9725_sirius_10408	10408
-8300	1	1	1	1	0.11345620144412964	-348.85326567385505	0.9999999999999999	40.048822057522464	C17H21NO7	[M + H]+	YSUUAOXSJOYRRK	InChI=1S/C17H21NO7/c1-17(2)12(13(17)15(20)21)14(19)18-9-7-11(24-4)10(23-3)6-8(9)16(22)25-5/h6-7,12-13H,1-5H3,(H,18,19)(H,20,21)	null	CC1(C(C1C(=O)O)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC)C	1.89999998	52905674;52905676;52905678;52905680;52994451	COCONUT:(CNP0048686 CNP0398649);PubChem:(52905674 52905676 52905678 52905680 52994451);SuperNatural:(SN00105366 SN00105367 SN00105365 SN00105368);ZINC bio:(ZINC62001865 ZINC62001866 ZINC62001867 ZINC62001868)	3153922	352.13943	357.315	2845_sirius_2929	2929
-8301	1	1	1	1	0.11338581300679075	-303.1627538648656	0.9999999999999999	9.454294291459796	C26H35NO3	[M + K]+	XWVVJKVSQBGTHS	InChI=1S/C26H35NO3/c1-20(28)27(19-21-15-17-30-26(2,3)18-21)16-14-25(22-8-6-5-7-9-22)23-10-12-24(29-4)13-11-23/h5-13,21,25H,14-19H2,1-4H3	N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]acetamide	CC(=O)N(CCC(C1=CC=CC=C1)C2=CC=C(C=C2)OC)CC3CCOC(C3)(C)C	4.69999981	1427089;1427090;1427091;1427092;3717040	COCONUT:(CNP0123645);PubChem:(1427089 1427090 1427091 1427092 3717040);SuperNatural:(SN00050010 SN00050011 SN00050013 SN00050012);PubMed;ZINC bio:(ZINC01322293 ZINC01322294 ZINC01322295 ZINC01322296)	3153986	448.22528	900.6725	11247_sirius_12050	12050
-8302	1	1	1	1	0.11338023198226237	-191.05031520237804	0.9999999999999999	135.13631911605682	C19H35NO2	[M + H]+	YWSMQDAGCQEIIC	InChI=1S/C19H35NO2/c1-3-4-5-6-7-8-10-13-17(2)14-11-9-12-15-19(22)18(20)16-21/h10,12-15,18-19,21-22H,3-9,11,16,20H2,1-2H3	(9Me,4E,8E,10E-d19:3)sphingosine	CCCCCCCC=CC(=CCCC=CC(C(CO)N)O)C	4.5	42608350;54531273;71666150	COCONUT:(CNP0304327);Natural Products:(UNPD61022);PubChem:(42608350 54531273 71666150);SuperNatural:(SN00348134);CHEBI:(137788);MeSH:(71666150);PubMed	3178598	310.27457	870.5860156250001	10837_sirius_11608	11608
-8303	1	1	1	1	0.11335954930785155	-320.94337985199576	0.9999999999999999	42.8568739715856	C29H32O7	[M + Na]+	VPMXVRAWHNVGQA	InChI=1S/C29H32O7/c1-26(2)20(31)18-15(14-11-9-10-12-17(14)36-23(18)29(7,8)25(26)35)13-16(30)19-21(32)27(3,4)24(34)28(5,6)22(19)33/h9-12,15,32H,13H2,1-8H3	9-[2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-oxoethyl]-2,2,4,4-tetramethyl-9H-xanthene-1,3-dione	CC1(C(=C(C(=O)C(C1=O)(C)C)C(=O)CC2C3=CC=CC=C3OC4=C2C(=O)C(C(=O)C4(C)C)(C)C)O)C	4.69999981	21638391	COCONUT:(CNP0261815);Natural Products:(UNPD18054);PubChem:(21638391);SuperNatural:(SN00335811)	3178498	515.20461	643.1675	7341_sirius_7787	7787
-8304	1	1	1	1	0.11331918137368523	-217.43931731507456	0.9999999999999999	94.68682552058628	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.08616	710.24	8695_sirius_9273	9273
-8305	1	1	1	1	0.113283127062066	-161.63453029085682	0.9999999999999999	45.944233610045615	C13H11NO2	[M + H]+	CLOBDYGKUVCMRD	InChI=1S/C13H11NO2/c1-10(15)11-4-6-12(7-5-11)16-13-3-2-8-14-9-13/h2-9H,1H3	1-(4-pyridin-3-yloxyphenyl)ethanone	CC(=O)C1=CC=C(C=C1)OC2=CN=CC=C2	2.0999999	3016094	PubChem:(3016094);NORMAN:(NS00030612)	262146	214.08681	548.7775	5450_sirius_5705	5705
-8306	1	1	3	3	0.11320798899932284	-113.27249584382989	0.9999999999999999	114.15856353648985	C21H28O5	[M + H]+	VZMZFYNASZAKJY	InChI=1S/C21H28O5/c1-14-5-8-17-20(2,19(24)25-3)10-4-11-21(17,13-22)16(14)7-6-15-9-12-26-18(15)23/h9,13,16-17H,1,4-8,10-12H2,2-3H3	null	CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C=O)C(=O)OC	3.93065572	""	COCONUT:(CNP0175906);Natural Products:(UNPD46070);SuperNatural:(SN00317463)	3178496	361.20152	427.45000000000005	3589_sirius_3705	3705
-8307	1	1	1	1	0.11318787480042815	-162.7513497561755	0.9999999999999999	92.10699888673513	C17H28O8	[M + K]+	USDPICIEGXFKEJ	InChI=1S/C17H28O8/c1-10(2)22-14(19)8-17(25-13(7)18,16(21)24-12(5)6)9-15(20)23-11(3)4/h10-12H,8-9H2,1-7H3	tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate	CC(C)OC(=O)CC(CC(=O)OC(C)C)(C(=O)OC(C)C)OC(=O)C	1.89999998	3023502	PubChem:(3023502);NORMAN:(NS00063918)	262146	399.14052	326.27875000000006	2439_sirius_2511	2511
-8308	1	1	1	1	0.11318161751243636	-294.0668866252842	0.9999999999999999	72.63823432028094	C29H30O7	[M + H]+	UWDJCYWVPNETPR	InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3	null	CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C	6.19999981	10480725	COCONUT:(CNP0359192);KNApSAcK:(7971);PubChem:(10480725);PubMed	2097234	491.20669	650.5475	7492_sirius_7945	7945
-8309	1	1	3	3	0.11316000706029762	-130.8853877561029	0.9999999999999999	148.8515879024748	C18H14O4	[M + H]+	QFMWXECDLWDFTN	InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2	4-benzoyloxybut-2-ynyl benzoate	C1=CC=C(C=C1)C(=O)OCC#CCOC(=O)C2=CC=CC=C2	3.4000001	2289313	NORMAN:(NS00016626);PubChem:(2289313);PubMed	262210	295.097	543.76388671875	5341_sirius_5581	5581
-8310	1	1	1	1	0.11315196404844607	-503.70800282834597	0.9969849246231156	29.448655101937057	C33H41NO7	[M + H]+	YMUSWRDMHRSIMU	InChI=1S/C33H41NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,13,15,17,20,24-26,30,36,40H,9-12,14,16,18-19H2,1-3H3,(H,34,38)	[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-oxo-4-(1-phenylethylamino)butanoate	CC(C1=CC=CC=C1)NC(=O)CCC(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)O	3.92576075	4965782;16404637;99569561;99569562;99569563;99569564;124902876;124902877;124902878;124902879	COCONUT:(CNP0388952);PubChem:(4965782 16404637 99569561 99569562 99569563 99569564 124902876 124902877 124902878 124902879);SuperNatural:(SN00109934 SN00109935 SN00109937 SN00109936);ZINC bio:(ZINC70700832 ZINC70700835 ZINC70700837 ZINC70700840)	3153922	564.29679	751.35109375	9395_sirius_10046	10046
-8311	1	1	1	1	0.11312214389414203	-292.49810302127116	0.9999999999999999	118.19724058386208	C26H42N2O3	[M + H]+	UWAFLISLPAVYJA	InChI=1S/C26H42N2O3/c1-21(2)31-24-13-10-22(11-14-24)12-15-26(29)28(18-7-19-30-3)20-23-8-6-17-27-16-5-4-9-25(23)27/h10-11,13-14,21,23,25H,4-9,12,15-20H2,1-3H3	null	CC(C)OC1=CC=C(C=C1)CCC(=O)N(CCCOC)CC2CCCN3C2CCCC3	4.30000019	125429342	PubChem:(125429342);COCONUT:(CNP0177418)	2097154	431.32575	979.72375	12464_sirius_13410	13410
-8312	1	1	1	2	0.11308599022720338	-197.35358914407144	0.03618090452261307	54.6124786340964	C17H11NO3	[M + H]+	MJRBQMXMFQLRRZ	InChI=1S/C17H11NO3/c18-8-9-20-14-7-6-13-10-15(12-4-2-1-3-5-12)17(19)21-16(13)11-14/h1-7,10-11H,9H2	2-(2-oxo-3-phenylchromen-7-yl)oxyacetonitrile	C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OCC#N)OC2=O	3.29999995	7198269	COCONUT:(CNP0047104);PubChem:(7198269);PubMed;ZINC bio:(ZINC04340054)	2105410	278.08173	651.82046875	7512_sirius_7966	7966
-8313	1	1	1	1	0.11308151571232328	-95.14236714709511	0.9999999999999999	168.85429053070203	C17H14O4	[M + H]+	RPYYTHUJKJTHOE	InChI=1S/C17H14O4/c1-19-14-8-7-11(10-16(14)20-2)9-15-12-5-3-4-6-13(12)17(18)21-15/h3-10H,1-2H3	Oprea1_408969	COC1=C(C=C(C=C1)C=C2C3=CC=CC=C3C(=O)O2)OC	3.4000001	678939;678940;2844000	COCONUT:(CNP0362582);PubChem:(678939 678940 2844000);SuperNatural:(SN00085729);PubMed;ZINC bio:(ZINC12371171)	3153986	283.09693	747.8299999999999	9337_sirius_9980	9980
-8314	1	1	1	1	0.11307432867852803	-392.61369044215076	0.9999999999999999	25.0381082781947	C34H42N2O4	[M + Na]+	GERIGMSHTUAXSI	InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3	Tropyl isatropate	CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	6.0	1550670;1550671;265028;442995;5321914;21769908;21769909;25021287;98064483;98064484;98064485;98192138;98192139;98192140;101614997;101614998;101667974;124762875;124762876;124762877;124762878;131707166	NORMAN:(NS00046772);COCONUT:(CNP0037384 CNP0107587);KNApSAcK:(2278);Natural Products:(UNPD57530 UNPD4013);PubChem:(1550670 1550671 265028 442995 5321914 21769908 21769909 25021287 98064483 98064484 98064485 98192138 98192139 98192140 101614997 101614998 101667974 124762875 124762876 124762877 124762878 131707166);SuperNatural:(SN00387966 SN00162449 SN00297632);CHEBI:(3006);additional;KEGG:(C10845);Training Set	3981618	565.30448	824.1075	10235_sirius_10968	10968
-8315	1	1	1	1	0.11306468607009518	-67.20060683069144	0.9999999999999999	222.41820583343332	C15H20O3	[M + H]+	YDOSHXAMLRSCKS	InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h5,9,12,14H,3-4,6-8H2,1-2H3	(3aS,5E,10R,11aS)-6,10-dimethyl-3-methylidene-4,8,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,7-dione	CC1CCC(=O)C(=CCC2C(C1)OC(=O)C2=C)C	2.79999995	9837799;23351788;71573977;102194603;100936141	COCONUT:(CNP0262890);Natural Products:(UNPD34049);PubChem:(9837799 23351788 71573977 102194603 100936141);SuperNatural:(SN00364474);MeSH:(102194603);PubMed	3178566	249.14871	479.066875	4249_sirius_4401	4401
-8316	1	1	1	1	0.11303564205859036	-480.836442937073	0.9999999999999999	86.82515047859619	C23H41NO3	[M + Na]+	XRSMWAVRNDEPQX	InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23(26)21-18-19-22(25)24-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)	null	CCCCCCCCC=CCCCCCCCCOC(=O)C1CCC(=O)N1	7.5	54485082;86604244;101316321	MeSH:(86604244);PubChem:(54485082 86604244 101316321);PubMed	70	402.2985	811.0262500000001	10079_sirius_10797	10797
-8317	1	1	1	1	0.11302461955801783	-69.53247227879648	0.9999999999999999	111.5990841288218	C22H28O7	[M + H]+	QTIKNRHPPGSKAY	InChI=1S/C22H28O7/c1-12(6-14-7-17(25-3)22-19(8-14)28-11-29-22)13(2)20(24)15-9-16(23)21(27-5)18(10-15)26-4/h7-10,12-13,20,23-24H,6,11H2,1-5H3	Kadangustin I	CC(CC1=CC2=C(C(=C1)OC)OCO2)C(C)C(C3=CC(=C(C(=C3)OC)OC)O)O	4.0	24861902	COCONUT:(CNP0308618);Natural Products:(UNPD66175);PubChem:(24861902);SuperNatural:(SN00377372);PubMed	3178562	405.19151	511.02361099243166	4678_sirius_4869	4869
-8318	1	1	1	1	0.11301690939283976	-201.3437279301847	0.9999999999999999	111.91385006464219	C16H20O3	[M + H]+	TWKHTWMVPCKUTI	InChI=1S/C16H20O3/c1-18-13-9-11-3-6-16(7-4-12(17)5-8-16)15(11)14(10-13)19-2/h9-10H,3-8H2,1-2H3	null	COC1=CC2=C(C(=C1)OC)C3(CCC(=O)CC3)CC2	2.70000005	11196250	COCONUT:(CNP0251474);Natural Products:(UNPD134104);PubChem:(11196250)	2129922	261.14858	635.46	7184_sirius_7607	7607
-8319	1	1	1	1	0.1129245376391734	-501.86191557111147	0.9999999999999999	35.333387682508864	C35H50N2O5	[M + H]+	SQULXMOMDPJQNT	InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)	Buxalongifolamidine	CC(C1C(CC2(C1(CC=C3C2CCC4C(C(C=CC4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C	5.0	10415806;53324854	COCONUT:(CNP0180166);Natural Products:(UNPD158432);PubChem:(10415806 53324854);SuperNatural:(SN00373054);CHEBI:(70427);PubMed	3178594	579.37984	887.4881250000001	11049_sirius_11833	11833
-8320	1	1	1	1	0.11292332372013884	-533.2254948244546	0.9954773869346732	49.676423081856	C37H52N2O5	[M + H]+	QZXKRTFWXHGRBJ	InChI=1S/C37H52N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38,40-41H,3-12,14,16-17,21,23-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO	0.0	""	COCONUT:(CNP0008190)	2097152	605.39522	935.05546875	11784_sirius_12644	12644
-8321	1	1	1	1	0.11288519612768998	-309.6184744738556	0.9999999999999999	93.10306027230328	C29H30O7	[M + H]+	UWDJCYWVPNETPR	InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3	null	CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C	6.19999981	10480725	COCONUT:(CNP0359192);KNApSAcK:(7971);PubChem:(10480725);PubMed	2097234	491.20667	542.9016796875001	5335_sirius_5575	5575
-8322	1	1	3	3	0.11282615875325433	-47.957720993978704	0.9999999999999999	158.3547376506057	C20H22O6	[M - H2O + H]+	MATGKVZWFZHCLI	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	Matairesinol	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	119205;345761;377765;11631883;15560140;11451194;36688829;59330549;71749910;71749911;102217104	HMDB:(35698 35789);PubChem class - food;SuperNatural:(SN00002344 SN00329269 SN00303403 SN00239607);ZINC bio:(ZINC00900187 ZINC01595956 ZINC01595957 ZINC01595958);additional;MeSH:(119205);Plantcyc:(CPD-8912);PubMed;COCONUT:(CNP0076287 CNP0352168);KNApSAcK:(606);Natural Products:(UNPD120287 UNPD125018 UNPD188505 UNPD121299);PubChem:(119205 345761 377765 11631883 15560140 11451194 36688829 59330549 71749910 71749911 102217104);CHEBI:(6698);PubChem class - bio and metabolites;KEGG:(C10682);Training Set;PubChem class - drug;Biocyc:(CPD-8912)	188410238	341.13873	421.51312500000006	3542_sirius_3657	3657
-8323	1	1	1	1	0.1127052627326361	-538.9688701958336	0.9999999999999999	113.4692728448695	C36H51NO8	[M + H]+	JHWAARQHIFZXRY	InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)C[NH2+]C)O)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0049606 CNP0416427);SuperNatural:(SN00168846)	3145728	626.37001	956.28625	12134_sirius_13036	13036
-8324	1	1	1	1	0.11268771781908589	-445.34710310310606	0.0035175879396984935	30.35828810574237	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29389	825.966497039795	10254_sirius_10987	10987
-8325	1	1	1	1	0.1126165940508441	-148.6453614658493	0.9999999999999999	102.17363084788475	C29H48O3	[M + H]+	UQFZKTIHSICSPG	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)	b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)O)C)C	8.39999962	440507;3402173;21145105;23657837;53481018;135397947	COCONUT:(CNP0001914 CNP0009905);HMDB:(11662);PubChem:(440507 3402173 21145105 23657837 53481018 135397947);CHEBI:(20244 58387 18134);PubChem class - bio and metabolites;KEGG:(C04840);YMDB:(182 819);Plantcyc:(CPD4KF-4 CPD-5846);Biocyc:(CPD-8597 CPD-5846 CPD-21724)	19073322	445.36806	1020.4110612487793	12937_sirius_13953	13953
-8326	1	1	1	1	0.11256510665693865	-651.366732348953	0.9994974874371858	24.01975309792436	C30H38N2O8	[M + Na]+	DTXPJIMFCRPUBR	InChI=1S/C30H38N2O8/c1-17(2)27-22-13-23(28(35)37-7)30(36)11-10-29(5,40-30)25(14-21(22)18(3)12-24(27)38-19(4)33)39-26(34)9-8-20-15-32(6)16-31-20/h8-13,15-17,21-22,24-25,27,36H,14H2,1-7H3	null	CC1=CC(C(C2C1CC(C3(C=CC(O3)(C(=C2)C(=O)OC)O)C)OC(=O)C=CC4=CN(C=N4)C)C(C)C)OC(=O)C	3.0	9915657;22832501	COCONUT:(CNP0293225);Natural Products:(UNPD162825);PubChem:(9915657 22832501);SuperNatural:(SN00396832)	3178498	577.2524	530.48	5088_sirius_5307	5307
-8327	1	1	1	1	0.11255310506343741	-250.48349388761164	0.9999999999999999	116.59473726084848	C19H21NO5	[M + H]+	WZWNFJFHJBTUGW	InChI=1S/C19H21NO5/c1-22-15-8-7-13(9-18(15)23-2)10-19(21)20-11-14-12-24-16-5-3-4-6-17(16)25-14/h3-9,14H,10-12H2,1-2H3,(H,20,21)	Oprea1_442591	COC1=C(C=C(C=C1)CC(=O)NCC2COC3=CC=CC=C3O2)OC	2.5999999	718368;718370;2738558	COCONUT:(CNP0371007);PubChem:(718368 718370 2738558);SuperNatural:(SN00043340 SN00043339);PubMed;ZINC bio:(ZINC00117733 ZINC00117737)	3153986	344.14974	526.05484375	4970_sirius_5180	5180
-8328	1	1	1	1	0.11250250156415843	-168.6876289229556	0.9999999999999999	38.823964718536104	C24H30O7	[M + H]+	RRQAIPQPPCAEHD	InChI=1S/C24H30O7/c1-11-12(2)20-14-10-16(26-4)22(28-6)24(30-8)18(14)17-13(19(11)31-20)9-15(25-3)21(27-5)23(17)29-7/h9-12,19-20H,1-8H3	kadsulignan N	CC1C(C2C3=CC(=C(C(=C3C4=C(C(=C(C=C4C1O2)OC)OC)OC)OC)OC)OC)C	4.0	44567514;56660248;101681781	COCONUT:(CNP0160649);KNApSAcK:(39537);Natural Products:(UNPD104817);PubChem:(44567514 56660248 101681781);PubMed	2130002	431.20752	933.11875	11755_sirius_12614	12614
-8329	1	1	3	3	0.11248307859324044	-114.52715726439486	0.9999999999999999	63.76973744670397	C19H34O11	[M - H2O + H]+	KTXHXKVYQSVMQS	InChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2	Ebracteatoside D	C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.70000005	636597;20979872;22297257	COCONUT:(CNP0180945);KNApSAcK:(37084);Natural Products:(UNPD121225);PubChem:(636597 20979872 22297257);SuperNatural:(SN00248445);KEGG Mine	8593113106	421.20737	283.04234375	1776_sirius_1822	1822
-8330	1	1	3	3	0.11246849004495826	-125.6194728628956	0.9999999999999999	232.56765574038283	C14H18O7	[M - H4O2 + H]+	HIXLLXLCNONZRH	InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)	2-Phenylethanol glucuronide	C1=CC=C(C=C1)CCOC2C(C(C(C(O2)C(=O)O)O)O)O	0.200000003	6426769;24862077;132587143	COCONUT:(CNP0391613);HMDB:(10350);PubChem:(6426769 24862077 132587143);SuperNatural:(SN00220083)	3145738	263.09149	166.23457443594933	638_sirius_654	654
-8331	1	1	1	1	0.11246740173465264	-381.6116503910937	0.9999999999999999	82.3242858612206	C22H24N4O8	[M + H]+	DDEBCPLFRUBTMM	InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)	Mitoxantrone dicarboxylic acid	C1=CC(=C2C(=C1NCCNCC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O	-3.0	126805	MeSH:(126805);PubChem:(126805);PubMed	70	473.16743	203.26519001727138	881_sirius_906	906
-8332	1	1	1	2	0.11246651096569411	-258.62819235505657	0.9884422110552764	21.617830928911538	C23H37NO8	[M + H]+	IDAQRQXGEKLGFJ	InChI=1S/C23H37NO8/c1-5-24-9-20(27)13(25)7-14(26)22-11-6-10-12(30-2)8-21(28,15(11)16(10)31-3)23(29,19(22)24)18(32-4)17(20)22/h10-19,25-29H,5-9H2,1-4H3	null	CCN1CC2(C(CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)O)O	-2.29999995	60149373;60149439	COCONUT:(CNP0339689);Natural Products:(UNPD220669 UNPD218569);PubChem:(60149373 60149439)	2129922	456.2602	402.86749999999995	3365_sirius_3476	3476
-8333	1	5	1	7	0.112398231172345	-445.17283730757197	0.017587939698492462	26.79003082202098	C29H34N6O4	[M + Na]+	LJKXRHPJYNFFRM	InChI=1S/C29H34N6O4/c1-31-26-25(27(36)32(2)29(31)38)35(21-30-26)20-24(39-28(37)23-11-7-4-8-12-23)19-34-17-15-33(16-18-34)14-13-22-9-5-3-6-10-22/h3-12,21,24H,13-20H2,1-2H3	Theophylline, 7-(2-benzoyloxy-3-(4-phenethyl-1-piperazinyl)propyl)-	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCC4=CC=CC=C4)OC(=O)C5=CC=CC=C5	2.89786291	209686	PubChem:(209686);PubChem class - safety and toxic	67108866	553.25561	603.3409765625	6456_sirius_6810	6810
-8334	1	1	1	1	0.1123949784488876	-514.5343192475553	0.9999999999999999	86.13595734876631	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33858	850.54	10551_sirius_11300	11300
-8335	1	1	1	1	0.11237364614377127	-116.02758766246268	0.9999999999999999	58.13650604572354	C19H18O7	[M + H]+	LQADQZULWADSGL	InChI=1S/C19H18O7/c1-8-6-9-12(16(22)17(8)24-3)15(21)13-10(14(9)20)7-11(23-2)18(25-4)19(13)26-5/h6-7,22H,1-5H3	null	CC1=CC2=C(C(=C1OC)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)OC	3.29999995	118253906	COCONUT:(CNP0180352);Natural Products:(UNPD32052);PubChem:(118253906);SuperNatural:(SN00252598)	3178498	359.11299	457.707109375	4001_sirius_4136	4136
-8336	1	1	1	1	0.1123252432372288	-213.13025337812363	0.9999999999999999	21.78773170205939	C14H17NO2	[M + Na]+	PNOOWJWGNVEQPV	InChI=1S/C14H17NO2/c1-3-17-13(16)9-10-14(2,11-15)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3	ethyl 4-cyano-4-phenylpentanoate	CCOC(=O)CCC(C)(C#N)C1=CC=CC=C1	2.5	99001;92153535;92173414	NORMAN:(NS00044897);PubChem class - safety and toxic;PubChem:(99001 92153535 92173414)	67371010	254.11537	499.1948838806153	4546_sirius_4724	4724
-8337	1	1	1	1	0.1122382058770065	-344.6969071562856	0.9999999999999999	58.67148225697972	C20H23NO4	[M + H]+	GVIKNTWMFMTKOI	InChI=1S/C20H23NO4/c1-23-17-6-4-14(5-7-17)10-20(22)21-9-8-15-11-18(24-2)19(25-3)12-16(15)13-21/h4-7,11-12H,8-10,13H2,1-3H3	1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methoxyphenyl)ethanone	COC1=CC=C(C=C1)CC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	2.79999995	4869432	COCONUT:(CNP0223817);PubChem:(4869432);SuperNatural:(SN00073770);PubMed;ZINC bio:(ZINC04089576)	3153986	342.17074	656.888125	7565_sirius_8019	8019
-8338	1	1	1	1	0.11218165266577194	-495.1164582523617	0.9999999999999999	34.09428526350408	C35H52N2O5	[M + H]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	581.39587	936.295	11799_sirius_12660	12660
-8339	1	1	3	3	0.11213233213491798	-118.7679208658749	0.9999999999999999	66.67717724683519	C21H20O5	[M + H]+	GUPORUARTWMSLN	InChI=1S/C21H20O5/c1-13(2)3-6-15-18(23)9-7-16(21(15)24)17(22)8-4-14-5-10-19-20(11-14)26-12-25-19/h3-5,7-11,23-24H,6,12H2,1-2H3	null	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC3=C(C=C2)OCO3)O)C	4.51992941	""	COCONUT:(CNP0304076)	2097152	353.13913	776.8516172027588	9711_sirius_10392	10392
-8340	1	1	1	1	0.11206443818403322	-314.95371099911057	0.9999999999999999	9.148410199466142	C27H37NO3	[M + Na]+	KQYXQZVTLRQLSE	InChI=1S/C27H37NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-27(30)31-25-20-19-23(26(29)21-25)22-28-24-16-13-12-14-17-24/h12-14,16-17,19-22,29H,2-11,15,18H2,1H3	null	CCCCCCCCCCCCCC(=O)OC1=CC(=C(C=C1)C=NC2=CC=CC=C2)O	8.53505325	""	COCONUT:(CNP0415607);SuperNatural:(SN00142637)	3145728	446.26756	922.9100000000001	11582_sirius_12428	12428
-8341	1	1	1	1	0.1120549091852592	-41.835916715740666	0.9999999999999999	21.050642711660174	C14H20O8	[M + Na]+	JVOQYXVFJHETKK	InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2	2-Hydroxy-4-(2-hydroxyethyl)phenyl-beta-D-glucopyranoside	C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O	-0.791930854	6453057;71366986;91220702;132471663	COCONUT:(CNP0229998);Natural Products:(UNPD226293);PubChem:(6453057 71366986 91220702 132471663);SuperNatural:(SN00029687);ZINC bio:(ZINC31165169);additional;Training Set;PubMed	3727426	339.10535	166.26278648658538	634_sirius_649	649
-8342	1	1	1	1	0.11199588159199211	-283.7295734532651	0.9989949748743718	37.52091064628043	C20H32N2O5	[M + H]+	QCXYWQSFTBDEEZ	InChI=1S/C20H32N2O5/c23-18(24)12-16-7-11-22(19(25)14-2-1-3-14)13-17(16)6-10-21-8-4-15(5-9-21)20(26)27/h14-17H,1-13H2,(H,23,24)(H,26,27)	null	C1CC(C1)C(=O)N2CCC(C(C2)CCN3CCC(CC3)C(=O)O)CC(=O)O	-1.0	28959435	COCONUT:(CNP0012519 CNP0286647);PubChem:(28959435);SuperNatural:(SN00024576);ZINC bio:(ZINC20462826)	3153922	381.23933	467.14130859375	4112_sirius_4254	4254
-8343	1	1	1	1	0.11189389348103047	-90.05094624378255	0.9999999999999999	175.20781013283028	C22H24O7	[M + H]+	ISBKEYQPAWAMRF	InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3	rel-(7R,8R,7''R,8''R)-3,4,3'',4''-Dimethylenedioxy-5,5''-dimethoxy-7,7''-epoxylignan	CC1C(C(OC1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C	4.0999999	641713;24796714	COCONUT:(CNP0114716);Natural Products:(UNPD116929 UNPD36673);PubChem:(641713 24796714);SuperNatural:(SN00323509 SN00143405 SN00258469);CHEBI:(69323);PubMed	3178594	401.16036	696.3	8384_sirius_8939	8939
-8344	1	1	1	1	0.11187438805152922	-93.5757034976596	0.9999999999999999	177.1549383137008	C21H30O9	[M + H]+	FNHCEZDZQTYVET	InChI=1S/C21H30O9/c1-8-5-12(23)14-9(2)20(27)30-19(14)15-10(3-4-11(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h3,9,12-19,21-26H,4-7H2,1-2H3	null	CC1C2C(CC(=C3CC=C(C3C2OC1=O)COC4C(C(C(C(O4)CO)O)O)O)C)O	-0.419122249	""	COCONUT:(CNP0237979);KNApSAcK:(20532);Natural Products:(UNPD144570);SuperNatural:(SN00235990)	3178512	427.19672	295.45142578125	1970_sirius_2022	2022
-8345	1	1	1	1	0.11185899625122629	-365.2709812670955	0.9999999999999999	66.49282434048786	C33H45NO6	[M + H]+	DOVKFBLMEGUZIS	InChI=1S/C33H45NO6/c1-40-30-17-24-7-9-31(38)33(13-11-23(3-2-14-35)27(24)19-29(30)37)12-10-21(16-32(33)39)4-5-22-15-25-6-8-26(36)18-28(25)34-20-22/h17,19,21-23,25,28,32,34-35,37,39H,2-10,12,14-16,18,20H2,1H3	null	COC1=C(C=C2C(C#CC3(CCC(CC3O)CCC4CC5CCC(=O)CC5NC4)C(=O)CCC2=C1)CCCO)O	4.95750141	""	COCONUT:(CNP0062583 CNP0088725)	2097152	552.33298	537.7340624999999	5238_sirius_5470	5470
-8346	1	1	1	1	0.11185261635612456	-160.99100302007463	0.9994974874371858	46.96348261003704	C22H30O5	[M + H3N + H]+	WYONPMFSPVLPSA	InChI=1S/C22H30O5/c1-15-5-8-19-21(3,14-27-16(2)24)10-4-11-22(19,13-23)18(15)7-6-17-9-12-26-20(17)25/h9,13,18-19H,1,4-8,10-12,14H2,2-3H3	null	CC(=O)OCC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C=O)C	3.20000005	10785624	COCONUT:(CNP0109410);Natural Products:(UNPD37436 UNPD36157);PubChem:(10785624);SuperNatural:(SN00347021 SN00401970)	3178498	392.24391	841.70625	10435_sirius_11178	11178
-8347	1	1	1	1	0.11181722870012213	-179.31514813500763	0.9989949748743717	44.928526228495095	C23H28O8	[M + Na]+	AJMQKDTUOKAQNT	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3	De-4''-Methylyangabin	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.5999999	44555396;53356312;75068201;91884962;129316652;137705887	COCONUT:(CNP0133241);Natural Products:(UNPD201445 UNPD56861);PubChem:(44555396 53356312 75068201 91884962 129316652 137705887);SuperNatural:(SN00249555);CHEBI:(67630);PubMed;KEGG Mine	8593113186	455.16861	657.43716796875	7571_sirius_8025	8025
-8348	1	1	1	1	0.11174575281207903	-485.29252080577885	0.006030150753768845	27.888995359061504	C35H43N3O9	[M + H]+	GVFWITMNQRUDFS	InChI=1S/C35H43N3O9/c1-18(2)31(35(41)37-21-15-28(43-5)32(45-7)29(16-21)44-6)38-25-13-11-22-23(17-26(25)40)24(36-19(3)39)12-10-20-14-27(42-4)33(46-8)34(47-9)30(20)22/h11,13-18,24,31H,10,12H2,1-9H3,(H,36,39)(H,37,41)(H,38,40)	null	CC(C)C(C(=O)NC1=CC(=C(C(=C1)OC)OC)OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	4.40976524	75492461	PubChem:(75492461);COCONUT:(CNP0150908)	2097154	650.30773	562.5775	5691_sirius_5969	5969
-8349	1	6	1	1	0.11158879432715141	-257.8438863466566	0.9994974874371858	7.350381461362099	C24H33NO3	[M + K]+	KBAFPSLPKGSANY	InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3	Dusodril	CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32	4.80000019	4417;7048717;7048718;7048719;7048720;7048721;6604457;12898282;46782417;76973954	NORMAN:(NS00009221);COCONUT:(CNP0054051 CNP0339877);PubChem:(4417 7048717 7048718 7048719 7048720 7048721 6604457 12898282 46782417 76973954);SuperNatural:(SN00003636 SN00003638 SN00003637 SN00003639);CHEBI:(91817);ZINC bio:(ZINC03831171 ZINC03831172 ZINC03831173 ZINC03831174);additional;MeSH:(4417);PubChem class - safety and toxic;Training Set;PubMed	71065702	422.20982	858.8191796875001	10677_sirius_11439	11439
-8350	1	2	1	1	0.11151733344072655	-424.48795597493364	5.025125628140704E-4	27.450065424616177	C29H39N3O7	[M + K]+	WJRKAJBCUOACIZ	InChI=1S/C29H39N3O7/c1-18(33)32-22-11-9-19-16-25(37-3)28(38-4)29(39-5)27(19)20-10-12-23(24(34)17-21(20)22)30-13-6-8-26(35)31-14-7-15-36-2/h10,12,16-17,22H,6-9,11,13-15H2,1-5H3,(H,30,34)(H,31,35)(H,32,33)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NCCCOC)OC)OC)OC	2.55565	75491369	PubChem:(75491369);COCONUT:(CNP0403421)	2097154	580.2417	597.1956250000001	6335_sirius_6679	6679
-8351	1	1	1	1	0.11149651799159059	-456.6781061725743	0.9989949748743718	52.35026905550857	C32H42N2O6	[M + H]+	AYVFRWOLBTTWHG	InChI=1S/C32H42N2O6/c1-32(2,3)40-31(38)34(22-13-5-4-6-14-22)20-12-11-19-28(29(35)36)33-30(37)39-21-27-25-17-9-7-15-23(25)24-16-8-10-18-26(24)27/h7-10,15-18,22,27-28H,4-6,11-14,19-21H2,1-3H3,(H,33,37)(H,35,36)	null	CC(C)(C)OC(=O)N(CCCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4CCCCC4	6.93440914	""	COCONUT:(CNP0067432)	2097152	551.31216	514.5609374999999	4770_sirius_4966	4966
-8352	1	1	1	1	0.11149510285509441	-457.43226641202455	0.9994974874371858	36.13240429903429	C39H48N2O7	[M + H]+	BDGSTAANTXRHON	InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O	7.0267911	""	COCONUT:(CNP0232804)	2097152	657.35409	774.4675	9667_sirius_10337	10337
-8353	1	1	1	1	0.1114766818587406	-316.6559606294177	0.9999999999999999	62.3021969162255	C28H48N2O2	[M + H]+	NHTXVOKRJSZBJV	InChI=1S/C28H48N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h9-10,18-23,31-32H,11-17H2,1-8H3	null	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C	4.5	10003604;71738118;101603245	COCONUT:(CNP0295268);KNApSAcK:(36988);Natural Products:(UNPD16527 UNPD165506);PubChem:(10003604 71738118 101603245);SuperNatural:(SN00226921 SN00313708)	3178514	445.37937	890.4537499999999	11107_sirius_11893	11893
-8354	1	1	1	1	0.11145418310093456	-1322.570433022074	0.9999999999999999	74.6153742229844	C36H54N2O4	[M + H]+	KZBRZRBWLZLZBR	InChI=1S/C36H54N2O4/c1-21(2)20-38-16-14-25-29(7-6-8-30(25)38)37-33(42)12-9-22(3)26-10-11-27-34-28(19-32(41)36(26,27)5)35(4)15-13-24(39)17-23(35)18-31(34)40/h6-8,14,16,21-24,26-28,31-32,34,39-41H,9-13,15,17-20H2,1-5H3,(H,37,42)	null	CC(C)CN1C=CC2=C(C=CC=C21)NC(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	6.19999981	71692184	COCONUT:(CNP0399689);PubChem:(71692184);SuperNatural:(SN00113065);ZINC bio:(ZINC79188255)	3153922	579.41606	749.6027880859375	9369_sirius_10017	10017
-8355	1	1	1	1	0.1114373845966495	-117.19164239954111	0.9999999999999999	147.99845901103112	C12H12O3	[M + H]+	FNEKGFUDTMZXKA	InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3	null	COC(=O)C=CC=CC1=CC=C(C=C1)O	2.5	89513450;115023303	COCONUT:(CNP0255075);Natural Products:(UNPD169893);PubChem:(89513450 115023303);SuperNatural:(SN00324583)	3178498	205.08635	711.7286526489258	8713_sirius_9294	9294
-8356	1	1	1	1	0.11137199558908982	-442.81309401901757	0.9999999999999999	75.61525427518309	C29H45NO4	[M + H]+	QJISBJFNKFKLBZ	InChI=1S/C29H45NO4/c1-3-4-7-13-25(31)19-17-23-18-20-27(32)26(23)14-8-5-6-9-16-29(33)30-22-21-24-12-10-11-15-28(24)34-2/h10-12,15,17,19,23,25-26,31H,3-9,13-14,16,18,20-22H2,1-2H3,(H,30,33)	7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(2-methoxyphenyl)ethyl]heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=CC=C2OC)O	5.80000019	3775478;16396838;71964317	COCONUT:(CNP0366973);PubChem:(3775478 16396838 71964317);SuperNatural:(SN00086415);ZINC bio:(ZINC12659533)	3153922	472.34255	971.6424999999999	12356_sirius_13283	13283
-8357	1	2	1	3	0.11136805308630937	-315.35018262123475	0.0457286432160804	54.28493924937934	C11H21N3O3	[M + Na]+	FWUZXRPNWJCXBH	InChI=1S/C11H21N3O3/c1-8(15)14-4-2-13(3-5-14)6-10-11(16)9(12)7-17-10/h9-11,16H,2-7,12H2,1H3	null	CC(=O)N1CCN(CC1)CC2C(C(CO2)N)O	-2.29999995	125416329	PubChem:(125416329);COCONUT:(CNP0016590)	2097154	266.14681	703.62625	8528_sirius_9095	9095
-8358	1	1	1	1	0.11134104848387129	-249.98432510202198	0.9994974874371858	38.2755785398449	C22H22N2O5	[M + H]+	ITQQNPNTVSMNCB	InChI=1S/C22H22N2O5/c25-17-2-4-19-18(11-17)16(10-22(26)29-19)13-24-7-5-23(6-8-24)12-15-1-3-20-21(9-15)28-14-27-20/h1-4,9-11,25H,5-8,12-14H2	null	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=CC(=O)OC5=C4C=C(C=C5)O	2.0999999	1771487;1771488;44666382	COCONUT:(CNP0358869 CNP0382848);PubChem:(1771487 1771488 44666382);SuperNatural:(SN00093845);ZINC bio:(ZINC19370017)	3153922	395.16125	452.31624999999997	3927_sirius_4060	4060
-8359	1	1	1	1	0.1113225891005225	-167.82794519635303	0.9999999999999999	59.43631530550242	C16H9NO3	[M + H]+	RHXGKMNLLUKFLG	InChI=1S/C16H9NO3/c18-14-8-4-10-2-1-9-3-7-13(17(19)20)11-5-6-12(14)16(10)15(9)11/h1-8,18H	1-Nitropyren-8-ol	C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)[N+](=O)[O-]	4.5	105022	MeSH:(105022);PubChem:(105022);PubMed	70	264.06584	594.51125	6306_sirius_6650	6650
-8360	1	1	1	1	0.1113123737278932	-129.02152989977395	0.9999999999999999	51.13432294016057	C21H32O10	[M + H3N + H]+	RDMCVSJXDGZSDR	InChI=1S/C21H32O10/c1-8-10-3-4-21(2)13(17(10)31-19(8)28)9(5-11(23)18(21)27)7-29-20-16(26)15(25)14(24)12(6-22)30-20/h5,8,10-18,20,22-27H,3-4,6-7H2,1-2H3	null	CC1C2CCC3(C(C2OC1=O)C(=CC(C3O)O)COC4C(C(C(C(O4)CO)O)O)O)C	-1.89999998	102285337	COCONUT:(CNP0140904);Natural Products:(UNPD214723);PubChem:(102285337)	2129922	462.23442	237.25	1203_sirius_1234	1234
-8361	1	1	1	1	0.1113117792950178	-240.56691463886864	0.9999999999999999	44.07511043003481	C25H34O8	[M + Na]+	LUQKSULNNAXJGH	InChI=1S/C25H34O8/c1-14(2)25(30)13-20(32-15(3)26)24(5)19(27)12-23(4,29)11-18(21(24)25)33-22(28)16-7-9-17(31-6)10-8-16/h7-10,14,18,20-21,29-30H,11-13H2,1-6H3	null	CC(C)C1(CC(C2(C1C(CC(CC2=O)(C)O)OC(=O)C3=CC=C(C=C3)OC)C)OC(=O)C)O	2.78659368	""	COCONUT:(CNP0140535);Natural Products:(UNPD1913);SuperNatural:(SN00322469)	3178496	485.2147	641.21	7300_sirius_7740	7740
-8362	1	1	1	1	0.11126258196220094	-178.65201414917388	0.9999999999999999	64.65583983792273	C25H32O8	[M + Na]+	ZFRZPRJLJSQUNP	InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3	null	CC(C(C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)OC2=C(C=C(C=C2OC)CC=C)OC	4.69999981	76317394	COCONUT:(CNP0117299);Natural Products:(UNPD228580);PubChem:(76317394);PubMed	2129986	483.19964	900.5262499999999	11227_sirius_12025	12025
-8363	1	1	2	2	0.11122714574477426	-98.72138403367681	0.9999999999999999	155.490490804459	C14H18O	[M + H]+	FBMVYEDYYUAYIR	InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,5,9,12-14H,1-2,4,6-8H2	null	C=CC1CCC(=C)C2C1CC(=CC2)C=O	3.38508654	""	COCONUT:(CNP0281332);Natural Products:(UNPD182776);SuperNatural:(SN00290562)	3178496	203.14357	583.599375	6088_sirius_6417	6417
-8364	1	1	1	2	0.11122525594792253	-248.33937556293114	0.8331658291457288	48.69426509208198	C12H22N2O4	[M + Na]+	OFXUPDJWFBSIGG	InChI=1S/C12H22N2O4/c1-8(2)10(13-6-15)5-18-12(17)11(9(3)4)14-7-16/h6-11H,5H2,1-4H3,(H,13,15)(H,14,16)	null	CC(C)C(COC(=O)C(C(C)C)NC=O)NC=O	1.60000002	101305698	COCONUT:(CNP0242681 CNP0357130);Natural Products:(UNPD194026);PubChem:(101305698);SuperNatural:(SN00376743)	3178498	281.14723	541.5074999999999	5308_sirius_5546	5546
-8365	1	1	1	1	0.11122087946142904	-122.9046546555479	0.9999999999999999	64.37606630046173	C20H23NO4	[M + H]+	IDQUPXZJURZAGF	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	Corydine	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC	3.41395164	10153;1550523;111119;6993625	COCONUT:(CNP0157012 CNP0167876);Natural Products:(UNPD175123 UNPD76623);PubChem:(10153 1550523 111119 6993625);SuperNatural:(SN00002441 SN00328324 SN00002420 SN00290302);ZINC bio:(ZINC01651264 ZINC01665312);additional;MeSH:(10153);PubChem class - safety and toxic;PubMed;KEGG Mine	8660754502	342.17072	213.65261964068185	953_sirius_980	980
-8366	1	1	1	1	0.11119263990739853	-70.52860094801443	0.9939698492462311	127.8050199800892	C20H26O4	[M + H]+	WAHYZVVZFNUXSC	InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-18-10-8-17(9-11-20(21)22)14-19(18)23-4/h6,8-12,14H,5,7,13H2,1-4H3,(H,21,22)	4''-Geranyloxyferulic Acid	CC(=CCCC(=CCOC1=C(C=C(C=C1)C=CC(=O)O)OC)C)C	5.19999981	39847023;74665682;118137988	MeSH:(39847023);KNApSAcK:(34424);PubChem:(39847023 74665682 118137988);PubMed	86	331.19088	812.0608203125	10072_sirius_10790	10790
-8367	1	1	1	1	0.11108438319975755	-286.6736496139305	0.9999999999999999	60.8987753293711	C23H27NO3	[M + H]+	DSMISVLYMKJMLP	InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3	5-O-Desmethyl Donepezil	COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O	3.9000001	11503234;25768219;25768221;45038882;44819479;44819642;44819646	PubChem:(11503234 25768219 25768221 45038882 44819479 44819642 44819646);HMDB:(13958)	10	366.20683	773.69453125	9658_sirius_10328	10328
-8368	1	1	1	1	0.11106434966565902	-465.94826727378404	0.0	27.88543228357265	C35H52N2O5	[M + H]+	DQWPALMRTKSBCK	InChI=1S/C35H52N2O5/c1-21(32(2,3)11-13-37-14-12-36-20-37)15-28(38)23-8-6-7-22-16-25-26(35(42)10-9-24(23)34(22,35)5)17-29(39)27-18-30(40)31(41)19-33(25,27)4/h12,14,17,20,22-25,27-28,30-31,38,40-42H,1,6-11,13,15-16,18-19H2,2-5H3	null	CC12CC(C(CC1C(=O)C=C3C2CC4CCCC(C5C4(C3(CC5)O)C)C(CC(=C)C(C)(C)CCN6C=CN=C6)O)O)O	4.90658951	""	COCONUT:(CNP0418663)	2097152	581.39594	979.98767578125	12467_sirius_13413	13413
-8369	1	1	1	1	0.11100225380310165	-409.6169278053117	0.9999999999999999	43.76603813781708	C31H36N2O8	[M + H]+	UGMYHMZSPHJQHL	InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3	Raunescin	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2O)C(=O)OC)NC6=CC=CC=C56	3.8506639	251566;4298369;5320895	COCONUT:(CNP0260050);Natural Products:(UNPD14376);PubChem:(251566 4298369 5320895);PubMed	2129986	565.25528	594.60125	6313_sirius_6657	6657
-8370	1	1	1	1	0.11090626763080626	-115.834441479451	0.9999999999999999	128.07112246723986	C20H20O7	[M + H]+	VBBXDTGECAKSAY	InChI=1S/C20H20O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,21-22H,7,10H2,1-2H3	(3R,4R)-4-(4-hydroxy-3-methoxybenzoyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one	COC1=C(C=CC(=C1)CC2C(COC2=O)C(=O)C3=CC(=C(C=C3)O)OC)O	2.4000001	11440181;57675545;102215670	COCONUT:(CNP0159909);Natural Products:(UNPD171587 UNPD187840);PubChem:(11440181 57675545 102215670);SuperNatural:(SN00251814 SN00251751)	3178498	373.12872	760.9920312500001	9510_sirius_10171	10171
-8371	1	1	2	2	0.11088094860755245	-97.15151434985097	0.9999999999999999	150.94462600517357	C20H22O6	[M - H2O + H]+	HGXBRUKMWQGOIE	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3	bmse010297	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	2.29999995	73399;637584;234817;5317110;10522367;12309636;12309637;12309638;12309639;17750970;21115235;25244056;59330551;69086637;70922544;137705081	SuperNatural:(SN00158047 SN00007003 SN00314211 SN00300033 SN00157362);ZINC bio:(ZINC04098921);additional;MeSH:(73399 234817 637584 17750970 137705081);Plantcyc:(CPD-8905 CPD-8906);PubMed;COCONUT:(CNP0282729);KNApSAcK:(587);Natural Products:(UNPD17050 UNPD63173 UNPD64916 UNPD92647 UNPD170052);PubChem:(73399 637584 234817 5317110 10522367 12309636 12309637 12309638 12309639 17750970 21115235 25244056 59330551 69086637 70922544 137705081);CHEBI:(40 132821 67245);PubChem class - bio and metabolites;KEGG:(C05366 C20455);Training Set;Biocyc:(CPD-8905 CPD-8906)	20638070	341.13883	712.0987451171875	8715_sirius_9296	9296
-8372	1	1	1	1	0.1108506312987922	-305.63767541625026	0.9999999999999999	103.73141654386507	C23H25NO5	[M + H]+	NVCALGFETCUIJQ	InChI=1S/C23H25NO5/c1-16(2)27-12-6-11-24-22(25)15-28-18-9-10-19-20(17-7-4-3-5-8-17)14-23(26)29-21(19)13-18/h3-5,7-10,13-14,16H,6,11-12,15H2,1-2H3,(H,24,25)	2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(3-propan-2-yloxypropyl)acetamide	CC(C)OCCCNC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=CC=C3	3.4000001	1800935	PubChem:(1800935);COCONUT:(CNP0380108)	2097154	396.18134	591.5775	6279_sirius_6621	6621
-8373	1	1	3	3	0.11082160361501234	-636.0481199231942	0.9999999999999999	200.90011634881387	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41791	820.412590637207	10197_sirius_10925	10925
-8374	1	1	1	1	0.11081338077300054	-216.20870748393662	0.9999999999999999	63.03025316910556	C15H23N3O	[M + H]+	IXWUMQXBWDIOGQ	InChI=1S/C15H23N3O/c1-18(2)14-10-8-13(9-11-14)17-15(19)16-12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H2,16,17,19)	Oprea1_717250	CN(C)C1=CC=C(C=C1)NC(=O)NC2CCCCC2	3.09495282	844453	PubChem class - safety and toxic;PubChem:(844453);PubMed	67108930	262.19112	461.34	4031_sirius_4170	4170
-8375	1	1	1	1	0.1107952218880173	-282.6351955244908	0.9999999999999999	95.50988561466033	C23H31NO4	[M + H]+	RUBJXKCYVITUII	InChI=1S/C23H31NO4/c1-4-24(16-14-19-10-6-5-7-11-19)15-8-9-17-28-23(25)20-12-13-21(26-2)22(18-20)27-3/h5-7,10-13,18H,4,8-9,14-17H2,1-3H3	4-[ethyl(phenethyl)amino]butyl 3,4-dimethoxybenzoate	CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)CCC2=CC=CC=C2	4.80000019	3051142	PubChem:(3051142);PubChem class - safety and toxic	67108866	386.23351	781.1259375	9757_sirius_10443	10443
-8376	1	1	1	1	0.11077530924432889	-365.00655733521927	0.9999999999999999	41.100854442253386	C30H41NO4	[M + Na]+	KIIPWXWTCHRTLY	InChI=1S/C30H41NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23-24,32H,9-10,14-16H2,1-8H3	1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanol	CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(CC3C4=C(C5=C(C=C4CCN3C)OCO5)OC)O)C)(C)C	6.5999999	1745354;5252890;6567712;6567713;51449178;95796263;98367868	COCONUT:(CNP0130228 CNP0326406);PubChem:(1745354 5252890 6567712 6567713 51449178 95796263 98367868);SuperNatural:(SN00083291 SN00083289 SN00051838 SN00083290 SN00112826 SN00099441);ZINC bio:(ZINC02087357 ZINC08964506 ZINC08964507 ZINC08964508 ZINC33803336 ZINC72332786)	3153922	502.2931	919.303236694336	11504_sirius_12339	12339
-8377	1	1	1	1	0.11067028375253164	-160.22038389143268	0.9999999999999999	70.62793123781695	C16H28O10	[M - H2O + H]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	363.1651	280.9805661010742	1739_sirius_1784	1784
-8378	1	1	1	1	0.11064770150258738	-111.3284424231451	0.9999999999999999	68.81877813584245	C15H14O2	[M + H]+	ZVJLZUWCAUTTBS	InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3	Phenol, (Z)-	COC1=CC=CC(=C1)C=CC2=CC=C(C=C2)O	3.56189346	389210;5930975;5469252	COCONUT:(CNP0089140);PubChem class - safety and toxic;PubChem:(389210 5930975 5469252);PubMed	69206082	227.10696	697.12	8403_sirius_8960	8960
-8379	1	1	1	1	0.11062383967127039	-61.794300393542365	0.9999999999999999	12.125170890684139	C16H28O7	[M + Na]+	KWOQENQYJLETML	InChI=1S/C16H28O7/c1-10(6-7-17)4-3-5-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3	null	CC(=CCO)CCC=C(C)COC1C(C(C(C(O1)CO)O)O)O	0.0945546329	57524093;57524094;102159967	COCONUT:(CNP0197282);Natural Products:(UNPD19632);PubChem:(57524093 57524094 102159967);SuperNatural:(SN00300036)	3178498	355.17304	311.44875	2230_sirius_2288	2288
-8380	1	1	1	1	0.11062265673529831	-535.3890056341445	0.9999999999999999	67.60597677437912	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.3381	817.73828125	10160_sirius_10884	10884
-8381	1	1	1	1	0.11061770840671385	-204.90658437152905	0.9999999999999999	21.7502870234116	C25H36O5	[M + Na]+	CWYIAIKRFWEBHR	InChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3	3-(Acetyloxy)-20-oxopregn-9(11)-en-6-yl acetate	CC(=O)C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C	3.70000005	624661;14188608;22295702;22295703	COCONUT:(CNP0277716);Natural Products:(UNPD128211 UNPD98935);PubChem:(624661 14188608 22295702 22295703);SuperNatural:(SN00396385 SN00269290)	3178498	439.24636	754.9741682434083	9418_sirius_10070	10070
-8382	1	1	1	1	0.1106002076693655	-261.0731104517816	0.9999999999999999	55.41272204826886	C15H19NO4	[M + H3N + H]+	RPJMLWMATNCSIS	InChI=1S/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)	Cyclohexanecarboxylic acid, 2-[[(phenylmethoxy)carbonyl]amino]-	C1CCC(C(C1)C(=O)O)NC(=O)OCC2=CC=CC=C2	3.0	2733677;10826376;12512607;18599068;40481402;51341834	PubChem:(2733677 10826376 12512607 18599068 40481402 51341834);COCONUT:(CNP0162268)	2097154	295.1659	389.94718750000004	3217_sirius_3313	3313
-8383	1	1	1	1	0.11059564989534358	-542.2009885952162	0.9999999999999999	122.06902353282351	C28H44N2O3	[M + H]+	OKMBSTLKRRSPTR	InChI=1S/C28H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H-,29,31,32,33)/p+1	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+]1=CC(=C(C=C1)C(=O)O)C	7.30000019	49844328;49844329	Natural Products:(UNPD53923);PubChem:(49844328 49844329);SuperNatural:(SN00343214)	1081346	457.34298	889.4475	11081_sirius_11866	11866
-8384	1	1	1	1	0.11057507562485175	-165.7835780954614	0.9999999999999999	42.712221739930676	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.0972	1009.7680479812623	12846_sirius_13857	13857
-8385	1	1	3	3	0.11057114883971512	-404.2499617443851	0.9989949748743717	94.7353039030047	C38H59NO8	[M - H2O + H]+	UGLUJFGREQTXII	InChI=1S/C38H59NO8/c1-22-25(13-16-39-5)33-34(42)37(4,43)31-12-15-38(44)27-21-30(41)28-20-24(46-18-8-17-45-6)11-14-35(28,2)26(27)19-23(36(31,38)3)9-7-10-29(40)32(22)47-33/h21-26,28-29,31-34,39-40,42-44H,8-9,11-20H2,1-6H3	null	CC1C(C2C(C(C3CCC4(C3(C(CC#CC(C1O2)O)CC5C4=CC(=O)C6C5(CCC(C6)OCCCOC)C)C)O)(C)O)O)CCNC	3.44266534	""	COCONUT:(CNP0254133)	2097152	640.42125	947.555625	11978_sirius_12866	12866
-8386	1	1	3	3	0.11055115652078921	-101.98489672896964	0.9999999999999999	109.78826960161105	C15H18O3	[M - H4O2 + H]+	UQNONRHPSCIIJO	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3	Xerantholide	CC1CC2C(CC3=C(C(=O)CC13)C)C(=C)C(=O)O2	1.79999995	375107;442337;495417;21634938;118701372;133556460	SuperNatural:(SN00006956 SN00014122);ZINC bio:(ZINC04098229 ZINC06481532);additional;MeSH:(21634938 133556460);PubMed;COCONUT:(CNP0169061);KNApSAcK:(3396);Natural Products:(UNPD128498 UNPD178292);PubChem:(375107 442337 495417 21634938 118701372 133556460);CHEBI:(10076);KEGG:(C09605);Training Set	3727734	211.11229	627.4056250000001	7004_sirius_7409	7409
-8387	1	1	1	1	0.1105079662964492	-328.1187249763846	0.9999999999999999	49.92814327505519	C20H25NO7	[M + H]+	WHVGPNZIWFNXFP	InChI=1S/C20H25NO7/c1-12-14(11-17(22)21-8-6-4-5-7-18(23)24)20(25)28-16-10-13(26-2)9-15(27-3)19(12)16/h9-10H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)	6-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoate	CC1=C(C(=O)OC2=C1C(=CC(=C2)OC)OC)CC(=O)NCCCCCC(=O)O	1.60000002	1778349;1778350	COCONUT:(CNP0035185 CNP0384660);PubChem:(1778349 1778350);SuperNatural:(SN00059038);ZINC bio:(ZINC02123590)	3153922	392.17111	379.65999999999997	3083_sirius_3172	3172
-8388	1	1	1	1	0.11046984943962297	-523.0018879796231	0.9999999999999999	60.18367717866675	C25H36N2O3	[M + H]+	YUHJEVYOPDLMON	InChI=1S/C25H36N2O3/c1-16(2)23-12-20(17(3)11-21(23)15-27-25(29)19-7-8-19)13-24(28)26-14-18-5-9-22(30-4)10-6-18/h5-6,9-11,16,19-21,23H,7-8,12-15H2,1-4H3,(H,26,28)(H,27,29)	null	CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C3CC3	3.5	38027844	COCONUT:(CNP0340607);PubChem:(38027844);SuperNatural:(SN00027742);ZINC bio:(ZINC30880687)	3153922	413.28045	811.625	10090_sirius_10809	10809
-8389	1	1	1	1	0.11046027274990888	-348.38723604522056	0.9904522613065327	123.03624018528944	C14H25N5O5	[M + H]+	JZJFOUJDCRBNLN	InChI=1S/C14H25N5O5/c1-15-6-9-7-19(18-17-9)8-11-14(22)13(21)10(24-11)5-12(20)16-3-4-23-2/h7,10-11,13-15,21-22H,3-6,8H2,1-2H3,(H,16,20)	null	CNCC1=CN(N=N1)CC2C(C(C(O2)CC(=O)NCCOC)O)O	-3.29999995	40777924	COCONUT:(CNP0011156 CNP0050731);PubChem:(40777924);SuperNatural:(SN00016743);ZINC bio:(ZINC08624436)	3153922	344.19187	70.50357666015626	371_sirius_379	379
-8390	1	1	1	1	0.11043207331127342	-344.4523630141	0.9999999999999999	33.49862543082183	C30H41NO4	[M + Na]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	502.29283	927.9244384765625	11703_sirius_12556	12556
-8391	1	1	1	1	0.11043136289196964	-387.38369700781	0.9999999999999999	107.80736309613948	C24H33NO7	[M + H]+	VGNCAEIQHDZOLI	InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)	null	CC1C(CC(C(O1)OC(C)CCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.9000001	86289731;134160322	COCONUT:(CNP0308612);PubChem:(86289731 134160322);CHEBI:(140801 79029)	2097186	448.23371	602.9398211669923	6425_sirius_6774	6774
-8392	1	1	1	1	0.11042323579897496	-314.78300584585816	0.9999999999999999	56.93266638825183	C20H26N2O4	[M + H]+	AFOSAWIRQANDEO	InChI=1S/C20H26N2O4/c1-6-22(7-2)16-10-8-15(9-11-16)21-20(23)14-12-17(24-3)19(26-5)18(13-14)25-4/h8-13H,6-7H2,1-5H3,(H,21,23)	Oprea1_601682	CCN(CC)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	202416	PubChem:(202416);PubChem class - safety and toxic	67108866	359.19738	498.685	4539_sirius_4716	4716
-8393	1	1	1	1	0.11028186886425292	-446.2605955019113	0.9974874371859296	29.55831953415987	C33H42N2O5	[M + H]+	BDUHBCMMMLJOBR	InChI=1S/C33H42N2O5/c1-23-18-29(32-24(2)27(33(37)40-30(32)19-23)20-25-10-5-4-6-11-25)39-22-31(36)35(16-17-38-3)21-26-12-9-15-34-14-8-7-13-28(26)34/h4-6,10-11,18-19,26,28H,7-9,12-17,20-22H2,1-3H3	null	CC1=CC2=C(C(=C(C(=O)O2)CC3=CC=CC=C3)C)C(=C1)OCC(=O)N(CCOC)CC4CCCN5C4CCCC5	5.19999981	125427677	PubChem:(125427677);COCONUT:(CNP0247417)	2097154	547.31756	503.49109375	4593_sirius_4775	4775
-8394	1	1	1	1	0.11027403028197473	-127.45381331387603	0.9999999999999999	18.687646946413036	C18H16O4	[M + Na]+	WGZABIWCMKFTCQ	InChI=1S/C18H16O4/c1-21-18-10-12(7-9-15(18)19)6-8-13-11-16(20)14-4-2-3-5-17(14)22-13/h2-5,7,9-11,19H,6,8H2,1H3	null	COC1=C(C=CC(=C1)CCC2=CC(=O)C3=CC=CC=C3O2)O	3.4000001	102496961	COCONUT:(CNP0117608);Natural Products:(UNPD227902);PubChem:(102496961)	2129922	319.09461	703.3150024459512	8516_sirius_9081	9081
-8395	1	1	2	2	0.11026635960579002	-715.1884915214474	0.9999999999999999	172.57809732367997	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.4175	915.7760438481764	11449_sirius_12277	12277
-8396	1	1	1	1	0.11022546176839193	-486.84151288177765	0.9999999999999999	45.41221415042677	C35H52N2O5	[M + Na]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	603.37796	980.2674999999999	12474_sirius_13421	13421
-8397	1	1	1	1	0.11021941740054524	-227.62622149769211	0.9999999999999999	117.04721394432816	C24H28O7	[M + H]+	QEERGWNVXZILOR	InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3	5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one	CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C(=C(C(=C4)O)OC)CCC(C)(C)O)C	3.79999995	13873659	COCONUT:(CNP0003619);HMDB:(29984);PubChem:(13873659);PubChem class - bio and metabolites	18874378	429.19147	635.27125	7174_sirius_7596	7596
-8398	1	1	1	1	0.11021035961636766	-373.3264577686527	0.9999999999999999	47.90455388554366	C26H39NO6	[M + H]+	YMVWBDKMTISHJU	InChI=1S/C26H39NO6/c1-25-12-11-22-26(2,16-32-24(33-22)15-30-3)21(25)10-9-20(28)19(25)13-23(29)27-14-17-5-7-18(31-4)8-6-17/h5-8,19-22,24,28H,9-16H2,1-4H3,(H,27,29)	2-[8-hydroxy-3-(methoxymethyl)-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-[(4-methoxyphenyl)methyl]acetamide	CC12CCC3C(C1CCC(C2CC(=O)NCC4=CC=C(C=C4)OC)O)(COC(O3)COC)C	2.70000005	5162209;11884939;11884940;44716961	PubChem:(5162209 11884939 11884940 44716961);COCONUT:(CNP0011944)	2097154	462.28551	759.2532348632812	9488_sirius_10149	10149
-8399	1	1	1	1	0.11020727939254295	-420.67719790609476	0.0	42.63436607874849	C39H48N2O7	[M + H]+	BDGSTAANTXRHON	InChI=1S/C39H48N2O7/c1-40-23-28-16-29(21-31(42)17-28)33(18-26-9-10-34(43)38(19-26)47-2)37(46)22-36(45)30(15-27-12-13-41-24-27)14-25-8-11-35(44)39(20-25)48-32-6-4-3-5-7-32/h8-13,16-17,19-21,24,30,32-33,36,40-45H,3-7,14-15,18,22-23H2,1-2H3	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=CNC=C5)O	7.0267911	""	COCONUT:(CNP0232804)	2097152	657.35419	856.054453125	10632_sirius_11391	11391
-8400	1	1	1	1	0.11019098511217232	-65.87804226231962	0.9999999999999999	42.43835435404715	C22H28O7	[M + Na]+	FIUKDYRAJAEJPH	InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3	5-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770240;73834301	COCONUT:(CNP0144691);HMDB:(39350);Natural Products:(UNPD47366);PubChem:(21770240 73834301);SuperNatural:(SN00276836);PubChem class - bio and metabolites	19955722	427.17337	465.4036210221249	4083_sirius_4225	4225
-8401	1	1	1	1	0.11016161046181944	-497.2862655873802	0.9999999999999999	53.86986827626877	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33193	997.24625	12719_sirius_13715	13715
-8402	1	1	1	1	0.11014480506511001	-27.932616348810576	0.9999999999999999	3046.933247922749	C22H28O5	[M + Na]+	RZMDLBAIWHLFEF	InChI=1S/C22H28O5/c1-7-8-16-13-20(25-5)22(21(14-16)26-6)27-15(2)11-17-9-10-18(23-3)19(12-17)24-4/h7,9-10,12-15H,1,8,11H2,2-6H3	null	CC(CC1=CC(=C(C=C1)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC	5.19999981	91727291;101835636	COCONUT:(CNP0156126);Natural Products:(UNPD221399);PubChem:(91727291 101835636)	2129922	395.18367	683.7222314453124	8175_sirius_8707	8707
-8403	1	1	1	1	0.11011841317141347	-188.5328555627476	0.9999999999999999	9.476700147140198	C18H19NO4	[M + K]+	SRLROPAFMUDDRC	InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)	AmbotzBAA0049	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2	3.09233999	77033;253239;6999830	NORMAN:(NS00049486);PubChem:(77033 253239 6999830);CHEBI:(91051);ZINC bio:(ZINC01701869 ZINC02036673);MeSH:(77033);PubMed	270438	352.09465	529.8553125	5070_sirius_5288	5288
-8404	1	1	1	1	0.11006316575141674	-473.9293356062606	0.9999999999999999	105.12290045274372	C39H44N2O7	[M - H2O + H]+	DNVRACCNTZAQFE	InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3	Thaliracebine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC	6.9000001	5321915	COCONUT:(CNP0025085 CNP0262521);Natural Products:(UNPD75972 UNPD154243);PubChem:(5321915);SuperNatural:(SN00168908 SN00364636 SN00335285)	3178498	635.31242	680.784873046875	8132_sirius_8652	8652
-8405	1	1	1	1	0.11005852170666962	-255.6281985392348	0.6100502512562814	26.552679305858597	C30H39N3O3	[M + H]+	RKQDSIZGDGSXFG	InChI=1S/C30H39N3O3/c34-27(31-11-8-16-36-20-10-7-9-19(17-20)18-32-12-3-1-4-13-32)29-21-24-22(29)26-23(29)25(21)30(24,26)28(35)33-14-5-2-6-15-33/h7,9-10,17,21-26H,1-6,8,11-16,18H2,(H,31,34)	Ppppoc	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)C34C5C6C3C7C4C5C67C(=O)N8CCCCC8	3.38591528	192573	MeSH:(192573);PubChem:(192573);PubMed	70	490.30705	723.9625000000001	8984_sirius_9595	9595
-8406	1	1	1	3	0.1100390734071185	-290.73008625395244	0.6919597989949748	40.81554691112975	C16H18N2O6S	[M + K]+	JAMKKHBARFOEDV	InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19)	Oprea1_559758	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2	0.899999976	2428192	PubChem:(2428192);PubMed;CHEBI:(109004)	98	405.05104	470.9425	4148_sirius_4293	4293
-8407	1	3	1	5	0.10977573032999366	-271.4503175258369	0.4613065326633166	35.39033258184623	C30H27NO6	[M + H]+	SFCLSCIHOGNHML	InChI=1S/C30H27NO6/c1-17-15-23-24(16-18(17)2)37-28-25(27(23)32)26(20-7-9-21(10-8-20)30(34)36-4)31(29(28)33)14-13-19-5-11-22(35-3)12-6-19/h5-12,15-16,26H,13-14H2,1-4H3	methyl 4-[2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate	CC1=CC2=C(C=C1C)OC3=C(C2=O)C(N(C3=O)CCC4=CC=C(C=C4)OC)C5=CC=C(C=C5)C(=O)OC	5.0	1754250;1754251;3796536	COCONUT:(CNP0341286);PubChem:(1754250 1754251 3796536);SuperNatural:(SN00054119 SN00054118);ZINC bio:(ZINC02098141 ZINC02098143)	3153922	498.19164	829.568125	10300_sirius_11036	11036
-8408	1	1	1	1	0.10972086156212194	-379.54755572963353	0.9944723618090452	14.239275255467529	C27H41NO4	[M + Na]+	NURPXYQPDMVKOY	InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3	Yibeissine	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1	1.60000002	3083381;5315392;122384461	COCONUT:(CNP0066290 CNP0201188);KNApSAcK:(29250);Natural Products:(UNPD181907 UNPD174452);PubChem:(3083381 5315392 122384461);SuperNatural:(SN00169252 SN00246061);MeSH:(3083381);PubMed	3178582	466.29313	904.9684374999999	11310_sirius_12120	12120
-8409	1	1	1	1	0.10960697770073784	-513.1479049035671	0.9999999999999999	80.71739458471224	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33211	949.0025	11996_sirius_12885	12885
-8410	1	1	1	2	0.10954910077984896	-180.06133005537563	0.9321608040201006	16.21482723071919	C18H21NO4	[M + Na]+	XLIPDHTUSRZSKE	InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22)	null	COC1=C(C=CC(=C1)CCC(=O)NCCC2=CC=C(C=C2)O)O	2.98967528	16119667	COCONUT:(CNP0156994);HMDB:(33028);Natural Products:(UNPD175130);PubChem:(16119667);SuperNatural:(SN00294291);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890378	338.13692	491.94	4424_sirius_4589	4589
-8411	1	1	1	1	0.10947898352466943	-369.6109348834908	0.9999999999999999	76.16303539683136	C26H39NO4	[M + H]+	MHXQPPSIBAHEII	InChI=1S/C26H39NO4/c1-26(2)19-15-23(26)22(8-6-4-5-7-9-25(29)30)24(16-19)27-17-20(28)14-18-10-12-21(31-3)13-11-18/h4,6,10-13,19-20,22-24,27-28H,5,7-9,14-17H2,1-3H3,(H,29,30)	9,10-Dimethylmethano-11,12-methano-16-(4-methoxyphenyl)-13,14-dihydro-13-aza-15-tetranorthromboxane A2	CC1(C2CC1C(C(C2)NCC(CC3=CC=C(C=C3)OC)O)CC=CCCCC(=O)O)C	2.4000001	6438839	MeSH:(6438839);PubChem:(6438839);PubMed	70	430.29601	895.825	11166_sirius_11957	11957
-8412	1	1	1	1	0.10942119835155364	-532.8126206088655	0.9999999999999999	81.21217905743823	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33879	831.8953124999999	10328_sirius_11064	11064
-8413	1	1	1	2	0.10939903190297048	-409.1886848058236	0.034170854271356785	26.88958550354746	C22H35N5O5	[M + K]+	LVVRYABDHQGPGK	InChI=1S/C22H35N5O5/c1-32-17-10-8-16(9-11-17)12-14-25-21(31)18(15-20(29)30)27-19(28)7-5-3-2-4-6-13-26-22(23)24/h8-11,18H,2-7,12-15H2,1H3,(H,25,31)(H,27,28)(H,29,30)(H4,23,24,26)	8-Guanidinooctanoyl-asp-2-(4-methoxyphenyl)ethylamide	COC1=CC=C(C=C1)CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N	0.899999976	124392;44353584	MeSH:(124392);PubChem:(124392 44353584);PubMed	70	488.22813	667.915	7780_sirius_8256	8256
-8414	1	1	1	1	0.10937986623280543	-352.0161484213634	0.9999999999999999	33.52246515610253	C23H33NO3	[M + H]+	BCBKLCYXAVRVRC	InChI=1S/C23H33NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,26)	null	CC(=O)CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC	6.19999981	90872051	COCONUT:(CNP0113461);Natural Products:(UNPD167498);PubChem:(90872051);PubMed	2129986	372.25395	500.40103515625003	4560_sirius_4740	4740
-8415	1	1	1	1	0.10933791018379467	-129.50931516033506	0.9999999999999999	147.960178311101	C13H14O3	[M + H]+	PQLVLMKIYAPVBL	InChI=1S/C13H14O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7,11,14H,1-3,8H2	2-(1,3-Benzodioxol-5-ylmethylene)cyclopentanol	C1CC(C(=CC2=CC3=C(C=C2)OCO3)C1)O	1.89999998	6447014;20840674	PubChem:(6447014 20840674);PubChem class - safety and toxic	67108866	219.10188	328.04046446102666	2462_sirius_2535	2535
-8416	1	1	1	1	0.10927766749212534	-412.879089575684	0.9999999999999999	61.715450702408816	C39H44N2O7	[M + H]+	ORQOLFLDDACXMD	InChI=1S/C39H44N2O7/c1-40-16-14-25-22-33(44-5)37-38(46-7)34(25)28(40)18-23-8-11-27(12-9-23)47-31-20-24(10-13-30(31)42-3)19-29-35-26(15-17-41(29)2)21-32(43-4)36(45-6)39(35)48-37/h8-13,20-22,28-29H,14-19H2,1-7H3	null	CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC)OC	7.62626934	""	COCONUT:(CNP0279084);Natural Products:(UNPD149495);SuperNatural:(SN00235944)	3178496	653.32271	684.55375	8186_sirius_8721	8721
-8417	1	1	1	1	0.10926149697740375	-153.4516813238779	0.9999999999999999	65.65792125840136	C21H18O11	[M + H]+	JIVINIISUDEORF	InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)	Genistein 7-|A-D-Glucuronide	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	1.10000002	9824804;15940724;68980674;92024356;122208376;124640211;124640212;124640213;124640214;131700590	COCONUT:(CNP0131348);HMDB:(41739 129971);Natural Products:(UNPD41184);PubChem:(9824804 15940724 68980674 92024356 122208376 124640211 124640212 124640213 124640214 131700590);SuperNatural:(SN00261770);PubChem class - bio and metabolites;PubMed;KEGG Mine	8609890378	447.0929	232.62	1143_sirius_1174	1174
-8418	1	1	3	3	0.1092609312854162	-181.5921085464887	0.9999999999999999	60.80595872602213	C18H16N2O4	[M + H]+	TUUWXQUTXGOUAI	InChI=1S/C18H16N2O4/c1-3-23-17(21)15(11-19)9-13-5-7-14(8-6-13)10-16(12-20)18(22)24-4-2/h5-10H,3-4H2,1-2H3	diethyl 3,3''-benzene-1,4-diylbis(2-cyanoprop-2-enoate)	CCOC(=O)C(=CC1=CC=C(C=C1)C=C(C#N)C(=O)OCC)C#N	2.74166846	1551361;709893;709897;274889	COCONUT:(CNP0119687);PubChem class - safety and toxic;PubChem:(1551361 709893 709897 274889)	69206018	325.11927	174.595625	678_sirius_697	697
-8419	1	9	1	3	0.10919479659503749	-218.21525794529535	0.01256281407035176	131.47559186715745	C35H62O5	[M + K]+	UBVNVODYHAMTDT	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3	Diacylglycerol(14:0/18:3n3)	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	11.6999998	14275359;134769598;138269308	COCONUT:(CNP0256727);HMDB:(7018);PubChem:(14275359 134769598 138269308);SuperNatural:(SN00216859);CHEBI:(88807);PubChem class - bio and metabolites	19922986	601.42158	875.7784375	10891_sirius_11663	11663
-8420	1	1	1	1	0.10917945851706225	-515.325145903496	0.0030150753768844224	73.76176383415444	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33843	802.725	9974_sirius_10681	10681
-8421	1	1	1	1	0.1091626155234323	-69.87573585883933	0.9999999999999999	171.79493913304836	C17H22O4	[M - H2O + H]+	SCKCLHHXKCISFG	InChI=1S/C17H22O4/c1-9-12-7-13-10(2)14(20-11(3)18)5-6-17(13,4)8-15(12)21-16(9)19/h12,14-15H,1,5-8H2,2-4H3	null	CC1=C2CC3C(CC2(CCC1OC(=O)C)C)OC(=O)C3=C	2.93864608	""	COCONUT:(CNP0311799);Natural Products:(UNPD69998);SuperNatural:(SN00272607)	3178496	273.14921	583.3000000000001	6087_sirius_6416	6416
-8422	1	1	1	1	0.10907048423900934	-262.928824059873	0.0	39.85293150984716	C19H17N3O5	[M + H]+	UHNVMXRISXZBOO	InChI=1S/C19H17N3O5/c1-27-19(26)11-6-8-12(9-7-11)20-16(23)10-15-18(25)21-14-5-3-2-4-13(14)17(24)22-15/h2-9,15H,10H2,1H3,(H,20,23)(H,21,25)(H,22,24)	null	COC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3C(=O)N2	0.899999976	51052367	COCONUT:(CNP0398094);PubChem:(51052367);SuperNatural:(SN00103264);ZINC bio:(ZINC49543722)	3153922	368.12461	76.2475	510_sirius_521	521
-8423	1	1	1	1	0.1090433896677178	-249.48519505712514	0.9914572864321608	15.901979257217342	C24H35NO4	[M + Na]+	ULCFKAWMNZMXPT	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)	null	CC1C2C(NC(=O)C23C(C=C(CCC(C(=O)CCC3=O)O)C)C=C1C)CC(C)C	2.5	44471449;90771880	COCONUT:(CNP0212900);Natural Products:(UNPD31002);PubChem:(44471449 90771880);SuperNatural:(SN00334347)	3178498	424.24667	811.62091796875	10085_sirius_10804	10804
-8424	1	1	1	1	0.1090230547828892	-276.0149827107156	0.9999999999999999	87.0622573640322	C13H19NO6	[M + H]+	VCDYSQBTCXVLFR	InChI=1S/C13H19NO6/c15-9(4-2-1-3-5-12(17)18)8-11(16)14-10-6-7-20-13(10)19/h10H,1-8H2,(H,14,16)(H,17,18)	7,9-dioxo-9-{[(3S)-2-oxotetrahydrofuran-3-yl]amino}nonanoic acid	C1COC(=O)C1NC(=O)CC(=O)CCCCCC(=O)O	0.699999988	56927782	PubChem:(56927782);CHEBI:(63226)	34	286.12921	245.2575	1270_sirius_1304	1304
-8425	1	1	1	1	0.10901013745343141	-267.7074057115986	0.09748743718592966	28.307620457327513	C15H16N2O5S	[M + K]+	KWOPGQHDAHERLP	InChI=1S/C15H16N2O5S/c1-21-15(18)11-22-13-2-4-14(5-3-13)23(19,20)17-10-12-6-8-16-9-7-12/h2-9,17H,10-11H2,1H3	regid4259031	COC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2	1.20000005	893921	PubChem:(893921);PubMed;CHEBI:(121122)	98	375.04052	518.2631250000001	4829_sirius_5032	5032
-8426	1	1	1	1	0.10894021604762515	-454.2549823543017	0.0	43.47212693380319	C27H37N5O4	[M + H]+	DECXYAQNRLUUJQ	InChI=1S/C27H37N5O4/c1-2-11-31-24-21(17-32-23(24)5-4-20(27(32)35)19-6-9-28-10-7-19)22(18-33)25(31)26(34)29-8-3-12-30-13-15-36-16-14-30/h4-7,9-10,21-22,24-25,33H,2-3,8,11-18H2,1H3,(H,29,34)	null	CCCN1C2C(CN3C2=CC=C(C3=O)C4=CC=NC=C4)C(C1C(=O)NCCCN5CCOCC5)CO	0.5	54660998;54660999	PubChem:(54660998 54660999);CHEBI:(101732 98790)	34	496.29116	472.85359827160835	4182_sirius_4331	4331
-8427	1	1	1	1	0.1089389859023642	-285.38343681026515	0.9999999999999999	192.68547914097698	C21H36N2O2	[M + H]+	ZZIBEUMPAREPMV	InChI=1S/C21H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)23-22-19-20-16-15-18-25-20/h15-16,18-19H,2-14,17H2,1H3,(H,23,24)	null	CCCCCCCCCCCCCCCC(=O)NN=CC1=CC=CO1	7.9000001	45054547;75087489;98296357	PubChem:(45054547 75087489 98296357);PubChem class - safety and toxic	67108866	349.28542	841.4154687500001	10430_sirius_11173	11173
-8428	1	3	1	1	0.10893593005156563	-510.2428338055739	0.9999999999999999	126.2985653374158	C36H42N2O6	[M + H]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	599.31201	754.36171875	9435_sirius_10090	10090
-8429	1	1	1	1	0.10891495982865024	-192.06360183493524	0.9999999999999999	95.59332717204865	C22H26O7	[M + Na]+	DIWXLTSDJGIRGY	InChI=1S/C22H26O7/c1-25-17-7-5-14(10-19(17)27-3)9-16-13-29-21(23)22(16,24)12-15-6-8-18(26-2)20(11-15)28-4/h5-8,10-11,16,24H,9,12-13H2,1-4H3	(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one	COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC)OC)O)OC	3.0999999	14159541;14159545;14159546	COCONUT:(CNP0159793);Natural Products:(UNPD27093 UNPD181054);PubChem:(14159541 14159545 14159546);SuperNatural:(SN00336772 SN00300680);KEGG Mine	8593113090	425.15786	662.8473437499999	7640_sirius_8099	8099
-8430	1	1	1	1	0.10889937167337194	-175.25659761517045	0.9999999999999999	59.382443282769614	C15H17NO2	[M + Na]+	BLQPPHRONOIFIJ	InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3	Oprea1_290118	COC1=CC=C(C=C1)CNC2=CC=C(C=C2)OC	3.29999995	4131497;101373997	PubChem:(4131497 101373997);PubChem class - safety and toxic	67108866	266.11545	602.6730600738525	6447_sirius_6800	6800
-8431	1	1	1	1	0.10887078341174808	-439.4228068304648	0.9999999999999999	66.29562285820134	C36H52N2O4	[M + H]+	PUYWNZLOAVHNOL	InChI=1S/C36H52N2O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-28-33(39)42-30-36(29-6-4-2)34(40)37(31-24-19-17-20-25-31)38(35(36)41)32-26-21-18-22-27-32/h17-22,24-27H,3-16,23,28-30H2,1-2H3	Palmitan hydroxymethylfenylbutazon	CCCCCCCCCCCCCCCC(=O)OCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCCC	11.5	3039093	PubChem:(3039093);PubChem class - safety and toxic	67108866	577.40073	984.36375	12542_sirius_13508	13508
-8432	1	1	1	1	0.10885902561356676	-323.9969109720578	0.9999999999999999	30.836623839830253	C27H35NO5	[M + Na]+	JXZNITFDNFWNGO	InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3	cyclohexyl-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)C4CCCCC4)OC)OC)OC	5.19999981	1761226;1761228;3330901	COCONUT:(CNP0421174);PubChem:(1761226 1761228 3330901);SuperNatural:(SN00055553 SN00055554);ZINC bio:(ZINC02106229 ZINC02106231)	3153922	476.24113	845.586875	10497_sirius_11240	11240
-8433	1	1	1	1	0.10884893941659989	-772.7557416899648	0.9999999999999999	108.15834094474629	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23881	581.2925	6062_sirius_6389	6389
-8434	1	1	1	1	0.10882345231845716	-51.43383967423083	0.9999999999999999	132.98686447349542	C12H16O4	[M + H]+	TXWGYXAWALNJBI	InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3	Acoramol	COC1=CC(=C(C=C1C=CCO)OC)OC	1.85076892	54339416;70682800;70478787	COCONUT:(CNP0172195);Natural Products:(UNPD218742);PubChem:(54339416 70682800 70478787);PubMed;KEGG Mine	8592064578	225.11251	629.395	7020_sirius_7425	7425
-8435	1	1	1	1	0.10879075451897684	-218.96938189149662	0.9979899497487437	43.780627938058245	C19H24O14	[M + H3N + H]+	IYGQHPKEDJWCPI	InChI=1S/C19H24O14/c20-7-3-1-6(2-4-7)17(28)30-5-8-9(21)11(23)15(18(29)31-8)33-19-13(25)10(22)12(24)14(32-19)16(26)27/h1-4,8-15,18-25,29H,5H2,(H,26,27)	null	C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)O	-2.5999999	131831711	PubChem:(131831711);HMDB:(125181)	10	494.151	208.3028125	916_sirius_942	942
-8436	1	3	1	10	0.10879008934722033	-548.7045820352581	0.06884422110552765	34.63110269330938	C45H67NO9	[M + H]+	KMYKHQRQBUANHP	InChI=1S/C45H67NO9/c1-26-8-7-9-37-42(22-28(3)30(5)25-46-37)15-12-31(34-10-11-38(47)50-34)20-33(42)40-35-19-27(2)21-44(52-35,54-40)24-36-39(48)29(4)23-43(53-36)16-17-45(55-43)41(6,49)14-13-32(18-26)51-45/h20,27-30,32-36,39-40,48-49H,1,7-19,21-25H2,2-6H3	null	CC1CC2C3C4C=C(CCC45CC(C(CN=C5CCCC(=C)CC6CCC(C7(O6)CCC8(O7)CC(C(C(O8)CC(C1)(O2)O3)O)C)(C)O)C)C)C9CCC(=O)O9	4.9000001	46222660;101507707	MeSH:(101507707);PubChem:(46222660 101507707);PubMed	70	766.48724	835.15	10361_sirius_11100	11100
-8437	1	2	1	3	0.10878213433638113	-533.8597379997997	0.27537688442211056	53.51149056876591	C21H19N5O5S	[M + H]+	CNAYNNSUTSXUJE	InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)	{[2-({[5-(2,6-Dimethoxyphenyl)-1,2,4-Triazin-3-Yl]amino}methyl)-1,3-Benzothiazol-5-Yl]oxy}acetic Acid	COC1=C(C(=CC=C1)OC)C2=CN=NC(=N2)NCC3=NC4=C(S3)C=CC(=C4)OCC(=O)O	2.70000005	72200892;70679459	PubChem:(72200892 70679459);PubMed;PubChem class - bio and metabolites	16777282	454.11733	399.4390200328827	3326_sirius_3432	3432
-8438	1	1	1	1	0.10875319793412348	-136.59402209561298	0.9999999999999999	38.10525770077707	C22H22O9	[M + H]+	CNCIAMVWHDVGQA	InChI=1S/C22H22O9/c1-11-8-18(28-14(4)24)22(19(9-11)29-15(5)25)31-20-10-12(2)7-17(27-13(3)23)21(20)30-16(6)26/h7-10H,1-6H3	Violaceol II tetraacetate	CC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC2=C(C=C(C=C2OC(=O)C)C)OC(=O)C	3.20000005	3067680	PubChem:(3067680);PubChem class - safety and toxic	67108866	431.13457	680.3299999999999	8118_sirius_8636	8636
-8439	1	1	1	1	0.10873294281581147	-338.18769747908055	0.9999999999999999	48.04004044482701	C27H45NO6	[M + H]+	DRRMEMPJCIGHMB	InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)	Cholylsarcosine	CC(CCC(=O)N(C)CC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	3.0999999	125082;10050808;11662986;24893277;49868181;73046261;71661441;71678905;123748182	MeSH:(11662986);PubChem:(125082 10050808 11662986 24893277 49868181 73046261 71661441 71678905 123748182);PubMed;KEGG Mine	8589934662	480.33262	665.7828515625	7713_sirius_8181	8181
-8440	1	1	1	1	0.10872171257231117	-358.7479764646532	0.9999999999999999	80.94043671133117	C33H45NO3	[M + H]+	BHOYQNMXDNWFSL	InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3	null	CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C	5.74586201	""	COCONUT:(CNP0165619 CNP0420052)	2097152	504.3476	1009.1375	12843_sirius_13851	13851
-8441	1	1	1	1	0.10871156815684263	-190.9402299306812	0.9999999999999999	199.18689517428766	C23H41NO2	[M + H]+	GRKRIZFIWHHTAJ	InChI=1S/C23H41NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h14,19H,2-13,15-18,20-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCCC1	6.86701059	""	COCONUT:(CNP0274439);Natural Products:(UNPD185519);SuperNatural:(SN00226263)	3178496	364.32119	957.330078125	12152_sirius_13055	13055
-8442	1	1	1	1	0.10869816350248765	-250.58329005942088	0.9999999999999999	117.5532464639718	C30H40N2O2	[M + H]+	ZGKQTNYTTPHDRG	InChI=1S/C30H40N2O2/c33-25(21-29-27-15-9-7-11-23(27)17-19-31-29)13-5-3-1-2-4-6-14-26(34)22-30-28-16-10-8-12-24(28)18-20-32-30/h7-12,15-16,29-32H,1-6,13-14,17-22H2	1,12-bis(1,2,3,4-tetrahydroisoquinolin-1-yl)dodecane-2,11-dione	C1CNC(C2=CC=CC=C21)CC(=O)CCCCCCCCC(=O)CC3C4=CC=CC=C4CCN3	4.5999999	52637	PubChem:(52637);PubChem class - safety and toxic	67108866	461.31677	882.3125	10994_sirius_11773	11773
-8443	1	2	1	1	0.10865406566227118	-604.7780914600163	0.9999999999999999	53.7664411511598	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27585	623.9915625	6898_sirius_7293	7293
-8444	1	1	1	1	0.10861236349699009	-333.7149869741877	0.9999999999999999	72.90365315923434	C24H35NO4	[M + H]+	GCIKKGSNXSCKCP	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)	AmbotzLS-1098	CC1C2C(NC(=O)C23C(C=C(CCC(C(C=CC3=O)O)O)C)C=C1C)CC(C)C	2.5	6440469;6440506;14286542;14286543;10318883;16196975;20839478;24868378;44575564;98050062;98050063;98050064;98597861;101294919;117600187;124870753;124870754;124870755;131884003	COCONUT:(CNP0192913);KNApSAcK:(11359);Natural Products:(UNPD115130 UNPD190302 UNPD134524 UNPD153798);PubChem:(6440469 6440506 14286542 14286543 10318883 16196975 20839478 24868378 44575564 98050062 98050063 98050064 98597861 101294919 117600187 124870753 124870754 124870755 131884003);SuperNatural:(SN00393901 SN00287646 SN00241990 SN00338614);additional;MeSH:(6440469 6440506 20839478 44575564);Training Set;PubMed	3719254	402.2644	788.3877152252197	9853_sirius_10549	10549
-8445	1	1	1	1	0.10855742873479675	-475.0829578385052	0.15829145728643215	29.74848099766347	C28H42N2O5	[M + H]+	OBQUKWIVMOIRGG	InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3	Fenoxedil	CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=C(C=CC(=C2)OCC)OCC	5.5999999	71731	NORMAN:(NS00050388);MeSH:(71731);PubChem:(71731);PubMed;CHEBI:(135786)	262246	487.31718	834.181640625	10349_sirius_11087	11087
-8446	1	1	1	1	0.10845609030215948	-508.178584150286	0.9999999999999999	35.443036652549004	C25H33NO8	[M + H]+	PFPMKZBSCJNBMC	InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23)18(28)13(3)8-9-22(21,25)30/h6-7,10,12-13,18-19,26,28,30-32H,8-9,11H2,1-5H3	Anhydroryanodine	CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(C(C(=C4C)C(C)C)OC(=O)C5=CC=CN5)O)O)C)O	-0.100000001	165552;44376085;49823973	PubChem class - safety and toxic;PubChem:(165552 44376085 49823973);PubMed	67108930	476.22822	229.573984375	1109_sirius_1139	1139
-8447	1	1	3	3	0.10845250550303194	-56.39646585268525	0.9999999999999999	151.98294971084078	C15H22O	[M - H2O + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	201.16419	804.0562500000001	9987_sirius_10694	10694
-8448	1	1	1	1	0.10844833133726609	-468.9166060170703	0.9994974874371858	48.03577832826289	C33H41NO5	[M + H]+	UDAKLXKUDGRWLU	InChI=1S/C33H41NO5/c1-22-27-13-12-26(38-21-23-8-10-24(11-9-23)32(2,3)4)19-29(27)39-31(36)28(22)14-15-30(35)34-18-17-33(37)16-6-5-7-25(33)20-34/h8-13,19,25,37H,5-7,14-18,20-21H2,1-4H3	3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-7-[(4-tert-butylphenyl)methoxy]-4-methylchromen-2-one	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(C)(C)C)CCC(=O)N4CCC5(CCCCC5C4)O	5.5999999	1764923;3544000;6570807;16400412;42235370	COCONUT:(CNP0349028);PubChem:(1764923 3544000 6570807 16400412 42235370);SuperNatural:(SN00082664);ZINC bio:(ZINC08918209)	3153922	532.30637	889.26	11079_sirius_11864	11864
-8449	1	1	1	1	0.10839193642937028	-344.145982261877	0.9999999999999999	27.496859399759487	C32H56N2O2	[M + H]+	HIHOWBSBBDRPDW	InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)	Cholesteryl N-(2-dimethylaminoethyl)carbamate	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	9.0	115234;10098705;21954319;44330322;53878780;60123958;58107892;66634432;67322112;71110855;99566527;126969026;137795031;137795264	MeSH:(115234 21954319 67322112 71110855 126969026 137795264);PubChem class - safety and toxic;PubChem:(115234 10098705 21954319 44330322 53878780 60123958 58107892 66634432 67322112 71110855 99566527 126969026 137795031 137795264);PubMed;PubChem class - drug	100663366	501.44234	818.57	10170_sirius_10898	10898
-8450	1	1	1	1	0.10837112153968814	-443.6171622172821	0.9999999999999999	52.20145321686314	C21H25NO9	[M + H]+	GYHCPLGCDVKAGC	InChI=1S/C21H25NO9/c1-11-6-14(23)19(21(27)22(11)10-17(24)25)13(9-18(26)30-4)12-7-15(28-2)20(31-5)16(8-12)29-3/h6-8,13,23H,9-10H2,1-5H3,(H,24,25)	null	CC1=CC(=C(C(=O)N1CC(=O)O)C(CC(=O)OC)C2=CC(=C(C(=C2)OC)OC)OC)O	1.20000005	75491103;97487827;97487828	PubChem:(75491103 97487827 97487828);COCONUT:(CNP0403192)	2097154	436.16092	244.78329393271457	1257_sirius_1291	1291
-8451	1	1	1	1	0.10830108932431472	-508.06940668295766	0.9597989949748744	56.3787809178703	C19H27NO8	[M + H]+	UBOYNUWIOIJULL	InChI=1S/C19H28NO8/c1-4-13-5-7-18(3,28-12(2)21)17(23)26-11-19(24)8-10-20(25)9-6-14(15(19)20)27-16(13)22/h4,14-15,24-25H,5-11H2,1-3H3/q+1	null	CC=C1CCC(C(=O)OCC2(CC[N+]3(C2C(CC3)OC1=O)O)O)(C)OC(=O)C	0.339613944	""	COCONUT:(CNP0200677)	2097152	398.1815	302.185	2084_sirius_2141	2141
-8452	1	1	1	1	0.10822803068832396	-589.2882640405628	0.9999999999999999	78.43815572521768	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31658	976.5975000000001	12426_sirius_13360	13360
-8453	1	1	1	2	0.10821001079020523	-461.56021976959465	0.4683417085427135	49.77864299957721	C29H37N5O6	[M + Na]+	QNRCPRKMIVPFPY	InChI=1S/C29H37N5O6/c1-18(30)25(35)32-22(16-20-10-5-3-6-11-20)27(37)31-19(2)26(36)33-23(17-21-12-7-4-8-13-21)28(38)34-15-9-14-24(34)29(39)40/h3-8,10-13,18-19,22-24H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)(H,39,40)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)N	1.69501042	133084059	PubChem:(133084059);PubChem class - bio and metabolites	16777218	574.26404	621.4815625	6842_sirius_7233	7233
-8454	1	1	1	1	0.10820514033614115	-504.241922867858	0.9999999999999999	99.63152384495827	C25H31NO3	[M + H]+	QBMVDXXIQASRIE	InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3	6,7-Dimethoxy-2-{3-[4-[11C]methoxy-3,4-dihydro-2H-naphthalen-(1E)-ylidene]-propyl}1,2,3,4-tetrahydro-isoquinoline	COC1=CC=CC2=C1CCCC2=CCCN3CCC4=CC(=C(C=C4C3)OC)OC	4.80000019	24178402;44191959	PubChem:(24178402 44191959);PubMed;PubChem class - bio and metabolites	16777282	394.23845	836.5434765625	10383_sirius_11125	11125
-8455	1	2	1	2	0.10807452696551467	-326.9418624054439	0.034673366834170855	42.46445122359446	C21H31N5O6	[M + H]+	DNPSLMSAXPWGPX	InChI=1S/C21H31N5O6/c1-11(18(22)29)23-21(32)17(13(3)27)26-19(30)12(2)24-20(31)16(25-14(4)28)10-15-8-6-5-7-9-15/h5-9,11-13,16-17,27H,10H2,1-4H3,(H2,22,29)(H,23,32)(H,24,31)(H,25,28)(H,26,30)	null	CC(C(C(=O)NC(C)C(=O)N)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C)O	-0.675410628	118797892	PubChem:(118797892);PubChem class - bio and metabolites	16777218	450.23392	76.16875	504_sirius_515	515
-8456	1	1	1	1	0.10805173667788069	-309.0565352634019	0.9999999999999999	160.3230993569922	C26H43NO	[M + H]+	QBQBFMQWBJGYPF	InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h6-7,9-10,22-24,27H,2-5,8,11-21H2,1H3	null	CCCCCC=CCC=CCCCCCCCCCCCC1=CC=C(N1)C=O	9.80000019	11153371	COCONUT:(CNP0267758);Natural Products:(UNPD85199);PubChem:(11153371)	2129922	386.34235	992.5175	12652_sirius_13642	13642
-8457	1	1	2	3	0.1079350147987326	-7.6918933647573144	0.9994974874371858	80.58156041122122	C18H32O16	[M + H3N + H]+	FYGDTMLNYKFZSV	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2	Amycol 1	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	-6.9000001	871;62698;133474;192826;439262;439586;440950;448924;5279515;5287808;5287993;6540298;9806130;9892338;10874809;10907271;9957787;12798138;12798143;11027541;11762871;11979046;17751024;17757258;17757269;21572948;21604866;21604867;21609383;45480593;46173706;44229007;46783465;46936192;57265202;53356679;53393462;59042890;59044716;59044717;56995238;66555919;66574985;68097576;67743883;67794901;71011633;70799396;71261093;71299561;92328336;92328337;92328338;92328339;93535604;89865708;91290100;89975803;91554298;95858539;95858540;95858636;95858637;95858638;95858639;91746257;98054128;98054129;91844988;91845234;91845253;91845514;91846576;91847066;91847156;91847324;91847482;91848156;91849462;91849865;91850180;91851431;91851520;91851567;91852430;91852634;91853128;91854300;91854746;91856172;91856590;91857662;91857738;91858793;91858865;91858899;91858986;91859316;91859589;91859622;91861871;91862050;91862563;91862669;91862754;91872894;91972059;101175301;118550308;121329602;124507581;124507582;123602024;124135630;122484355;124916943;124916944;124916945;124916946;126963613;129628059;129800685;131706460;131707645;131707675;132080006;132146058;134129496;134731360;134731361;131970982;134335922;135071120;139034291	HMDB:(1262 6857 38852);PubChem class - food;SuperNatural:(SN00361121 SN00326980 SN00237609 SN00157926 SN00249435 SN00240588 SN00258783 SN00243603 SN00157912 SN00369065 SN00399665 SN00313356 SN00330532 SN00367457 SN00261426 SN00360997 SN00370726 SN00259991 SN00257193 SN00404834 SN00371255 SN00316007 SN00284328);ZINC bio:(ZINC72399562);additional;MeSH:(871 133474 192826 439586 440950 5279515 5287993 9806130 10874809 17751024 45480593 91746257 126963613);Plantcyc:(MALTOTRIOSE);PubMed;NORMAN:(NS00013554);COCONUT:(CNP0198218);Natural Products:(UNPD76827 UNPD75922 UNPD30232 UNPD193918 UNPD27637 UNPD119185 UNPD14455 UNPD51115 UNPD105367 UNPD36518 UNPD154988 UNPD51498 UNPD165840 UNPD35617 UNPD99365 UNPD136245 UNPD168617 UNPD94445 UNPD127248 UNPD195513 UNPD138662);PubChem:(871 62698 133474 192826 439262 439586 440950 448924 5279515 5287808 5287993 6540298 9806130 9892338 10874809 10907271 9957787 12798138 12798143 11027541 11762871 11979046 17751024 17757258 17757269 21572948 21604866 21604867 21609383 45480593 46173706 44229007 46783465 46936192 57265202 53356679 53393462 59042890 59044716 59044717 56995238 66555919 66574985 68097576 67743883 67794901 71011633 70799396 71261093 71299561 92328336 92328337 92328338 92328339 93535604 89865708 91290100 89975803 91554298 95858539 95858540 95858636 95858637 95858638 95858639 91746257 98054128 98054129 91844988 91845234 91845253 91845514 91846576 91847066 91847156 91847324 91847482 91848156 91849462 91849865 91850180 91851431 91851520 91851567 91852430 91852634 91853128 91854300 91854746 91856172 91856590 91857662 91857738 91858793 91858865 91858899 91858986 91859316 91859589 91859622 91861871 91862050 91862563 91862669 91862754 91872894 91972059 101175301 118550308 121329602 124507581 124507582 123602024 124135630 122484355 124916943 124916944 124916945 124916946 126963613 129628059 129800685 131706460 131707645 131707675 132080006 132146058 134129496 134731360 134731361 131970982 134335922 135071120 139034291);CHEBI:(60948 3523 62795 3528 59481 68485 62776 140999 62785 41753 27931 28793 63141 40896);PubChem class - bio and metabolites;KEGG:(C06219 C17207 C00420 C01835 C01935 C01898);PubChem class - safety and toxic;YMDB:(1732);Training Set;PubChem class - drug;Biocyc:(CPD1A0-6092 CELLOTRIOSE CPD1UA-5655 CPD-19199 MALTOTRIOSE)	255846766	522.20333	61.88290780772532	174_sirius_182	182
-8458	1	1	1	1	0.1078800913715583	-464.231179429906	0.35175879396984927	1.7355419323364671	C36H55NO2	[M + H]+	VPDBOARCBRIXRG	InChI=1S/C36H55NO2/c1-5-39-21-15-29-11-8-17-33(29)22-27(3)36-19-13-26(2)31(36)23-35(33)25-37-24-34(37)18-14-28(10-9-20-38)30(34)12-6-7-16-32(35,36)4/h27-30,38H,5,8-25H2,1-4H3	null	CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC#CCC6C(CCC67CN7C5)CCCO)C)C)C	7.48693419	""	COCONUT:(CNP0036608 CNP0416168)	2097152	534.43082	858.7437500000001	10681_sirius_11446	11446
-8459	1	1	1	1	0.10776760083361708	-490.7490254490648	0.9999999999999999	41.364658926570456	C23H43NO2	[M + Na]+	YTGCTUPAVSDGRB	InChI=1S/C23H43NO2/c1-2-3-4-12-17-22(25)18-13-9-7-5-6-8-10-14-19-23(26)24-20-15-11-16-21-24/h2-21H2,1H3	null	CCCCCCC(=O)CCCCCCCCCCC(=O)N1CCCCC1	6.98245907	""	COCONUT:(CNP0213997);Natural Products:(UNPD173892);SuperNatural:(SN00353157)	3178496	388.31889	876.6725000000001	10909_sirius_11683	11683
-8460	1	1	1	1	0.10770108701511355	-436.3956020601776	0.9999999999999999	14.963871996367853	C34H42N2O4	[M + Na]+	GERIGMSHTUAXSI	InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3	Tropyl isatropate	CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	6.0	1550670;1550671;265028;442995;5321914;21769908;21769909;25021287;98064483;98064484;98064485;98192138;98192139;98192140;101614997;101614998;101667974;124762875;124762876;124762877;124762878;131707166	NORMAN:(NS00046772);COCONUT:(CNP0037384 CNP0107587);KNApSAcK:(2278);Natural Products:(UNPD57530 UNPD4013);PubChem:(1550670 1550671 265028 442995 5321914 21769908 21769909 25021287 98064483 98064484 98064485 98192138 98192139 98192140 101614997 101614998 101667974 124762875 124762876 124762877 124762878 131707166);SuperNatural:(SN00387966 SN00162449 SN00297632);CHEBI:(3006);additional;KEGG:(C10845);Training Set	3981618	565.30462	770.57125	9610_sirius_10279	10279
-8461	1	1	1	1	0.10767085827131422	-456.04758342322657	0.9999999999999999	97.33075889490573	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32236	762.7608740234375	9543_sirius_10206	10206
-8462	1	1	1	1	0.10760685016631714	-514.4143408908859	0.9994974874371858	64.35236421278502	C19H23NO8	[M + H]+	YTSDRTPNDMHSAD	InChI=1S/C19H22NO8/c21-9-12-14(10-5-1-2-6-11(10)20-12)27-17(24)15-13(22)16(23)19(26,28-15)18(25)7-3-4-8-18/h1-2,5-6,13,15-16,21-23,25-26H,3-4,7-9H2/q-1	null	C1CCC(C1)(C2(C(C(C(O2)C(=O)OC3=C([N-]C4=CC=CC=C43)CO)O)O)O)O	0.0	""	COCONUT:(CNP0398352)	2097152	394.1502	411.61546875	3446_sirius_3560	3560
-8463	1	1	1	1	0.10755288566415562	-620.7001994830529	0.9969849246231155	58.89583037037629	C29H44N2O9	[M + H]+	NGECZSLVPXAILM	InChI=1S/C29H44N2O9/c1-26(2,24(36)25(37)38)15-30-22(35)14-40-31-17-7-9-27(3)16(11-17)5-6-18-19-8-10-29(39,21(34)13-32)28(19,4)12-20(33)23(18)27/h11,18-20,23-24,32-33,36,39H,5-10,12-15H2,1-4H3,(H,30,35)(H,37,38)	4-[[2-[[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-hydroxy-3,3-dimethylbutanoic acid	CC12CCC(=NOCC(=O)NCC(C)(C)C(C(=O)O)O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	1.54042327	3763053;16399323;24747697;99568330;99568331;99569381;99569382;124900950;124900953;124900956;124900959	COCONUT:(CNP0046354 CNP0125672);PubChem:(3763053 16399323 24747697 99568330 99568331 99569381 99569382 124900950 124900953 124900956 124900959);SuperNatural:(SN00107802 SN00107801 SN00107803 SN00107804);PubMed;ZINC bio:(ZINC70681059 ZINC70681062 ZINC70681063 ZINC70681066)	3153986	565.31301	290.3471875	1886_sirius_1935	1935
-8464	1	1	2	2	0.10754231535513885	-47.20140260058766	0.9999999999999999	83.13344873403221	C22H28O7	[M + H]+	JJVOBQHHQSQIMW	InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3	4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770235;24066897;25751146;25751147	COCONUT:(CNP0305286);HMDB:(39349);Natural Products:(UNPD62175);PubChem:(21770235 24066897 25751146 25751147);SuperNatural:(SN00036559 SN00036561 SN00036560 SN00036562);ZINC bio:(ZINC13311404 ZINC13311406 ZINC13311408 ZINC13311410);PubChem class - bio and metabolites;PubMed	19963978	405.19156	377.94125	3082_sirius_3171	3171
-8465	1	2	1	1	0.10753087108965813	-138.0384257391318	0.9999999999999999	143.35658135970917	C41H56O4	[M + H]+	AXNMZTXBDMIOQI	InChI=1S/C41H56O4/c1-30(19-14-21-32(3)22-16-24-34(5)26-28-38(45-11)41(9,10)44)17-12-13-18-31(2)20-15-23-33(4)25-27-36-35(6)39(43)37(42)29-40(36,7)8/h12-28,37-38,42,44H,29H2,1-11H3	null	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC)C)C	11.0	102508147;139585304;139586478	COCONUT:(CNP0203313);Natural Products:(UNPD15934);PubChem:(102508147 139585304 139586478);SuperNatural:(SN00313756);KEGG Mine	8593113090	613.42334	1037.355	13094_sirius_14132	14132
-8466	1	1	1	1	0.10749256456060233	-394.8461275727642	0.0	37.091139459263246	C31H35NO7	[M + H]+	ODIAIUWOWINAIG	InChI=1S/C31H35NO7/c1-4-6-7-17-39-25-15-12-22(19-26(25)36-3)28-27(29(33)21-10-13-23(14-11-21)37-16-5-2)30(34)31(35)32(28)20-24-9-8-18-38-24/h8-15,18-19,28,33H,4-7,16-17,20H2,1-3H3	1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione	CCCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OCCC)O)C(=O)C(=O)N2CC4=CC=CO4)OC	6.0999999	3865496;5942332;16429091;27301275;27301277	PubChem:(3865496 5942332 16429091 27301275 27301277);PubChem class - safety and toxic	67108866	534.24935	652.6600000000001	7525_sirius_7979	7979
-8467	1	1	1	1	0.1074858684104829	-273.06658116132013	0.9994974874371858	36.792632895992284	C18H25NO3	[M + H]+	AXUGOKFRYJOWGL	InChI=1S/C18H25NO3/c1-21-17-10-3-2-8-15(17)18(20)22-13-14-7-6-12-19-11-5-4-9-16(14)19/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3	Oprea1_265194	COC1=CC=CC=C1C(=O)OCC2CCCN3C2CCCC3	3.4000001	673396;1273192;927553;4300598;6540972;11861407;11908363	COCONUT:(CNP0237368 CNP0360494);PubChem:(673396 1273192 927553 4300598 6540972 11861407 11908363);SuperNatural:(SN00049064);ZINC bio:(ZINC01088559)	3153922	304.19143	315.0546875	2281_sirius_2347	2347
-8468	1	3	1	1	0.107379626589983	-229.88375504650136	0.9999999999999999	50.66627060151611	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26254	709.5788219451904	8650_sirius_9224	9224
-8469	1	1	1	1	0.10735816767944481	-420.96112103408075	0.9999999999999999	27.567830114756216	C17H21NO6	[M + Na]+	YGKGQIJMMJYNSM	InChI=1S/C17H21NO6/c1-4-18(13-8-7-12-11-23-24-15(12)9-13)10-14(16(19)21-5-2)17(20)22-6-3/h7-10H,4-6,11H2,1-3H3	diethyl 2-[[3H-1,2-benzodioxol-6-yl(ethyl)amino]methylidene]propanedioate	CCN(C=C(C(=O)OCC)C(=O)OCC)C1=CC2=C(COO2)C=C1	2.79999995	21119770	PubChem:(21119770);NORMAN:(NS00060246)	262146	358.12654	444.7475	3844_sirius_3969	3969
-8470	1	1	1	1	0.10732029044416341	-198.45094885604186	0.9999999999999999	15.7865906692101	C15H19NO4	[M + Na]+	LEWMQCAPBAEVIL	InChI=1S/C15H19NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5-7,9-10H,1,8H2,2-4H3,(H,16,17)	N-Allyl-3,4,5-trimethoxycinnamamide	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC=C	2.20000005	202381;6444575	PubChem:(202381 6444575);PubChem class - safety and toxic	67108866	300.12122	535.83375	5186_sirius_5411	5411
-8471	1	1	1	1	0.10724484692920955	-132.20182308931902	0.9999999999999999	39.19886022906061	C15H18O3	[M + H]+	SSRIXHPLUYPDEB	InChI=1S/C15H18O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12,14H,3-4,6-7H2,1-2H3	null	CC1=CCC(=O)C(=CC2C(CC1)C(=C)C(=O)O2)C	2.80922055	""	COCONUT:(CNP0269440);KNApSAcK:(12188);Natural Products:(UNPD142590);SuperNatural:(SN00251324)	3178512	247.13301	550.97	5476_sirius_5732	5732
-8472	1	1	1	1	0.1071664193548668	-128.68600986666922	0.9999999999999999	175.56665686505306	C16H14O3	[M + H]+	YPXYXYXQAADVML	InChI=1S/C16H14O3/c1-17-14-4-2-3-12(9-14)5-6-13-7-8-15-16(10-13)19-11-18-15/h2-10H,11H2,1H3	null	COC1=CC=CC(=C1)C=CC2=CC3=C(C=C2)OCO3	3.80914426	""	COCONUT:(CNP0342575)	2097152	255.1017	676.75078125	8066_sirius_8580	8580
-8473	1	1	1	5	0.10715979492761939	-360.96792953101215	0.6899497487437186	28.849733669004838	C30H25N5O4	[M - H2O + Na]+	OWRDTPDMHMQVOR	InChI=1S/C30H25N5O4/c36-27-17-33(13-12-19-16-31-24-10-3-1-8-21(19)24)30(37)26-15-23-22-9-2-4-11-25(22)32-28(23)29(34(26)27)18-6-5-7-20(14-18)35(38)39/h1-11,14,16,26,29,31-32H,12-13,15,17H2	2-[2-(1H-indol-3-yl)ethyl]-6-(3-nitrophenyl)-2,3,6,7,12,12a-hexahydropyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione	C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-])CCC6=CNC7=CC=CC=C76	4.4000001	1624197;1624198;3735535;6564661;11862362;16398965;135639387	COCONUT:(CNP0376168);PubChem:(1624197 1624198 3735535 6564661 11862362 16398965 135639387);ZINC bio:(ZINC01875405 ZINC01875407)	2105346	524.16896	624.069375	6908_sirius_7304	7304
-8474	1	1	1	1	0.1071006734865655	-485.525599783367	0.9974874371859296	37.99546930751208	C33H36N2O9	[M + Na]+	NVDXDIYPYKVHGV	InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3	1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one	COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O)OC	3.0	11664410;56643468;134954860	COCONUT:(CNP0284176);Natural Products:(UNPD153599 UNPD75772);PubChem:(11664410 56643468 134954860);SuperNatural:(SN00359443);MeSH:(56643468);PubMed	3178566	627.23198	572.5159375000001	5839_sirius_6133	6133
-8475	1	1	1	1	0.10709598999411865	-412.0186775200482	0.9999999999999999	67.52102434429149	C31H43NO3	[M + H]+	PFUBZHJBCRGEIV	InChI=1S/C31H43NO3/c1-3-5-7-8-9-10-11-13-24-34-30-21-16-28(17-22-30)26-32-29-19-14-27(15-20-29)18-23-31(33)35-25-12-6-4-2/h14-23,26H,3-13,24-25H2,1-2H3	Amyl 4-(4-decyloxybenzalamino)cinnamate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCCCCC	9.80000019	44151060	PubChem:(44151060);PubChem class - safety and toxic	67108866	478.33165	937.3225	11823_sirius_12691	12691
-8476	1	2	1	4	0.10709182246528	-194.60356173492767	0.593467336683417	20.47335044070067	C19H36N6O4	[M + Na]+	SEQYPUIPGIGBNQ	InChI=1S/C19H36N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h10-12,14-16H,6-9H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)	null	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	0.290878624	10623413;10386993;44267534	COCONUT:(CNP0311724);Natural Products:(UNPD6988);PubChem:(10623413 10386993 44267534);SuperNatural:(SN00272740);additional;Training Set;PubMed	3719234	435.27041	921.375625	11534_sirius_12371	12371
-8477	1	1	1	1	0.10708312911222279	-503.09778530741784	0.9999999999999999	46.395456930688134	C38H47N3O6	[M + H]+	POEZBDJYIWBIQD	InChI=1S/C38H46N3O6/c1-47-33-20-24(9-11-31(43)36(46)32(44)19-23-8-10-25-5-2-3-6-26(25)17-23)18-30(35(33)45)34-28-13-16-41-37(39)29(28)12-14-38(34,22-42)21-27-7-4-15-40-27/h4,7,12-16,18,20,23,25-26,34,36,42,45-46H,2-3,5-6,8-11,17,19,21-22H2,1H3,(H2,39,41)/q-1	null	COC1=CC(=CC(=C1O)C2C3=C(C=CC2(CC4=CC=C[N-]4)CO)C(=NC=C3)N)CCC(=O)C(C(=O)CC5CCC6CCCCC6C5)O	0.0	""	COCONUT:(CNP0393223)	2097152	642.35453	779.4964453125001	9737_sirius_10421	10421
-8478	1	1	1	1	0.10706236180471675	-281.83691175765074	0.9999999999999999	16.599800167538575	C14H15NO4	[M + Na]+	PRSFEPRXXOXYKF	InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3	ethyl 2-cyano-3-(3,4-dimethoxyphenyl)acrylate	CCOC(=O)C(=CC1=CC(=C(C=C1)OC)OC)C#N	2.2680161	1551281;720893;223017	COCONUT:(CNP0009852);PubChem class - safety and toxic;Training Set;PubChem:(1551281 720893 223017);PubMed	69222466	284.08993	365.38656249999997	2947_sirius_3032	3032
-8479	1	1	1	1	0.10705797437467339	-388.95768883690425	0.9999999999999999	65.71158012761819	C33H45NO3	[M + H]+	BHOYQNMXDNWFSL	InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3	null	CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C	5.74586201	""	COCONUT:(CNP0165619 CNP0420052)	2097152	504.3476	989.0083251953125	12623_sirius_13601	13601
-8480	1	1	1	1	0.107052032740958	-538.6816232818383	0.9999999999999999	71.85623526365434	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33835	810.7637500000001	10077_sirius_10795	10795
-8481	1	1	1	2	0.10704810226168802	-388.36736476835557	0.907035175879397	55.12792604423634	C23H29NO10	[M + H]+	FNYPZWBJPFEVFN	InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1	Lonijaposide I	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO	-0.800000012	56598336;56598337	COCONUT:(CNP0085286);Natural Products:(UNPD209928);PubChem:(56598336 56598337);PubMed;CHEBI:(69647)	2130018	480.18735	242.786875	1240_sirius_1272	1272
-8482	1	1	2	2	0.10704379658046395	-409.792535413478	0.9999999999999999	99.56666153843042	C35H53NO9	[M - H2O + H]+	JQJXRAJGSIGTTB	InChI=1S/C35H53NO9/c1-20(2)6-7-25-30(40)35(43)26(32(19-37)11-8-23(38)17-33(25,32)41)9-10-31(3)28-21(16-34(31,35)42)14-22(18-36-12-5-13-44-4)29-24(28)15-27(39)45-29/h14-15,19-21,23,25-26,28-30,36,38,40-43H,5-13,16-18H2,1-4H3/p+1	null	CC(C)CCC1C(C2(C(CCC3(C2(CC4C3C5=CC(=O)OC5C(=C4)C[NH2+]CCCOC)O)C)C6(C1(CC(CC6)O)O)C=O)O)O	0.0	""	COCONUT:(CNP0036278 CNP0324034);SuperNatural:(SN00168833)	3145728	614.36978	969.2025	12321_sirius_13243	13243
-8483	1	1	1	4	0.10694030363661398	-371.7954932868427	0.7929648241206031	28.82507357057005	C33H33N3O6	[M + H]+	ZGTFRFXBWYXDCW	InChI=1S/C33H33N3O6/c37-31(36-35-28-18-10-11-19-30(28)40-22-25-12-4-1-5-13-25)21-20-29(32(38)41-23-26-14-6-2-7-15-26)34-33(39)42-24-27-16-8-3-9-17-27/h1-19,29,35H,20-24H2,(H,34,39)(H,36,37)	null	C1=CC=C(C=C1)COC2=CC=CC=C2NNC(=O)CCC(C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	5.80000019	49863075;75309000	COCONUT:(CNP0079603);PubChem:(49863075 75309000);PubMed	2097218	568.24464	487.61875	4357_sirius_4519	4519
-8484	1	1	1	1	0.10693898983643348	-439.541991502496	0.9999999999999999	77.37026718807803	C35H48O8	[M + H3N + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	614.36966	974.001875	12392_sirius_13322	13322
-8485	1	1	1	1	0.10691280911820825	-109.60719077284162	0.991457286432161	21.802970844147097	C22H30O7	[M + Na]+	SYAQUKRBBRLVBT	InChI=1S/C22H30O7/c1-12(7-14-8-16(23)21(28-5)18(9-14)26-3)13(2)20(25)15-10-17(24)22(29-6)19(11-15)27-4/h8-13,20,23-25H,7H2,1-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)O)C(C)C(C2=CC(=C(C(=C2)OC)OC)O)O	3.79999995	101845617	COCONUT:(CNP0106835);Natural Products:(UNPD130534);PubChem:(101845617);SuperNatural:(SN00287071)	3178498	429.18918	421.110869140625	3533_sirius_3648	3648
-8486	1	1	1	1	0.10687492720427078	-218.54310485920723	0.9999999999999999	45.45152539289691	C21H27N	[M + H]+	QSEKJQWRMSJZDE	InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2	Prozapina	C1CCCN(CC1)CCC(C2=CC=CC=C2)C3=CC=CC=C3	5.19999981	71127	NORMAN:(NS00049488);MeSH:(71127);PubChem:(71127);PubMed;CHEBI:(135225)	262246	294.22232	635.4220312499999	7183_sirius_7606	7606
-8487	1	1	1	1	0.1068738832729065	-416.1234590343922	0.9999999999999999	94.01579353155849	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32244	824.11625	10234_sirius_10967	10967
-8488	1	1	1	3	0.10683562008289106	-432.44818611549385	0.9512562814070352	35.90240458614406	C32H31N5O4	[M + H]+	WEESNKCZWANQSJ	InChI=1S/C32H31N5O4/c1-31(2)40-26-24(39-30(27(26)41-31)37-20-36-25-28(33)34-19-35-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H2,33,34,35)	9-[2,3-o-(1-methylethylidene)-5-o-tritylpentofuranosyl]-9h-purin-6-amine	CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C	4.30000019	259805;21817641;45048786;92236456;92236457;92236458;92236459;92285111;92285112;92285113;98172351;98172352;124525717;124525718	PubChem:(259805 21817641 45048786 92236456 92236457 92236458 92236459 92285111 92285112 92285113 98172351 98172352 124525717 124525718);PubChem class - safety and toxic	67108866	550.2446	506.39197265625	4620_sirius_4807	4807
-8489	1	1	1	1	0.10681970903480709	-360.16707779792523	0.9999999999999999	19.918762686311098	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.23152	652.495	7524_sirius_7978	7978
-8490	1	1	1	1	0.10681677818659427	-427.191872459326	0.9999999999999999	68.2781477492097	C36H46N2O4	[M + H]+	QHOAWMIHOGOVJS	InChI=1S/C36H46N2O4/c1-26(23-27-9-3-2-4-10-27)30-12-5-6-15-32(39)31(14-7-13-30)33(40)18-16-29-17-19-34(41)35(24-29)42-22-8-11-28-20-21-38-36(37)25-28/h2-4,9-10,17,19-21,24-26,30-33,39-41H,5-6,8,11-12,14-16,18,22-23H2,1H3,(H2,37,38)	null	CC(CC1=CC=CC=C1)C2CCCCC(C(CC#C2)C(CCC3=CC(=C(C=C3)O)OCCCC4=CC(=NC=C4)N)O)O	8.21899319	""	COCONUT:(CNP0329120 CNP0366905)	2097152	571.35394	827.8199999999999	10274_sirius_11008	11008
-8491	1	1	1	1	0.10670826957813137	-271.22066200886155	0.9999999999999999	159.82419994177138	C21H38N2O2	[M + H]+	SQIFBRMDYIBIHY	InChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-20(24)22-21(23)25/h9-10H,2-8,11-19H2,1H3,(H,22,24,25)	(Z)-1-(9-Octadecenyl)imidazolidine-2,4-dione	CCCCCCCCC=CCCCCCCCCN1CC(=O)NC1=O	7.0	3020365;6366037;20836234	PubChem:(3020365 6366037 20836234);NORMAN:(NS00065133)	262146	351.30087	913.87140625	11425_sirius_12246	12246
-8492	1	5	1	7	0.10668480487375057	-387.3501636977449	0.034170854271356785	40.89280508697041	C12H16N6O4S	[M + H]+	QTHQULFDYKSQCN	InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)	S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine	CC(=O)NC(CSCCN1C=NC2=C1C(=O)NC(=N2)N)C(=O)O	-1.60000002	135526601	KEGG:(C14877);PubChem:(135526601);CHEBI:(34964)	290	341.10255	441.795	3810_sirius_3935	3935
-8493	1	1	1	1	0.10667734275788092	-209.40523441319323	0.9999999999999999	130.78247095831938	C21H23NO4	[M + H]+	MCYJZAKXBGSHDA	InChI=1S/C21H23NO4/c1-24-19-7-6-15(12-16(19)14-22-8-10-25-11-9-22)21-13-18(23)17-4-2-3-5-20(17)26-21/h2-7,12,21H,8-11,13-14H2,1H3	2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2,3-dihydrochromen-4-one	COC1=C(C=C(C=C1)C2CC(=O)C3=CC=CC=C3O2)CN4CCOCC4	2.29999995	1781235;1781236;1781237;1781238;3670446	COCONUT:(CNP0367957);PubChem:(1781235 1781236 1781237 1781238 3670446);SuperNatural:(SN00094871 SN00094872);ZINC bio:(ZINC20112214 ZINC20112216)	3153922	354.17028	685.31	8202_sirius_8737	8737
-8494	1	1	1	1	0.1066675181621623	-508.9591832050109	0.9999999999999999	78.03399729223615	C31H43NO5	[M + H]+	SIVNPBIWWXXOEF	InChI=1S/C31H43NO5/c1-23(33)22-32-27-10-6-9-25(19-27)8-5-4-7-24-15-17-31(35,18-16-24)21-28(34)13-11-26-12-14-29(36-2)30(20-26)37-3/h6,9-10,12,14-15,17,19-20,23-24,32-33,35H,4-5,7-8,11,13,16,18,21-22H2,1-3H3	null	CC(CNC1=CC=CC(=C1)CCCCC2CCC(C=C2)(CC(=O)CCC3=CC(=C(C=C3)OC)OC)O)O	6.2552681	""	COCONUT:(CNP0198434);SuperNatural:(SN00174951)	3145728	510.32188	938.042421875	11844_sirius_12715	12715
-8495	1	1	1	1	0.10665980701495227	-261.67226825897137	0.9999999999999999	47.592785164993366	C18H21NO6	[M + H]+	SAANAEFSIKEDHL	InChI=1S/C18H21NO6/c1-21-13-7-6-12(10-14(13)22-2)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20)	CBMicro_006882	COC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	2.5999999	120368	PubChem class - safety and toxic;PubChem:(120368);PubMed	67108930	348.14472	534.91125	5166_sirius_5390	5390
-8496	1	1	1	1	0.1066259714254827	-155.4684489181727	0.9999999999999999	140.5811993600082	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32652	972.6800000000001	12373_sirius_13301	13301
-8497	1	1	1	1	0.10662041570376414	-336.8945035003126	0.9999999999999999	64.56519820013334	C15H17NO3S	[M + H]+	LLRVCLHTBSMJPE	InChI=1S/C15H17NO3S/c1-12-7-9-15(10-8-12)20(17,18)16(2)13-5-4-6-14(11-13)19-3/h4-11H,1-3H3	N-(3-methoxyphenyl)-N,4-dimethylbenzenesulfonamide	CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC(=CC=C2)OC	3.0	85422	PubChem:(85422);NORMAN:(NS00025378)	262146	292.10077	536.7925	5214_sirius_5442	5442
-8498	1	2	1	2	0.10661892506684567	-171.10530965668738	0.031658291457286436	87.41570086274088	C8H8N4O4	[M + Na]+	AGASXISVTOCAIF	InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16)	Oprea1_785313	CN1C2=C(C(=O)NC1=O)N(C=N2)CC(=O)O	-0.968813896	676512;5253340	PubChem:(676512 5253340);COCONUT:(CNP0009782)	2097154	247.04287	66.62375	288_sirius_296	296
-8499	1	1	1	1	0.10656972562249126	-193.65187840385346	0.9999999999999999	35.45547771311714	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26327	732.26046875	9116_sirius_9740	9740
-8500	1	1	1	1	0.10655442932424242	-212.44018857823085	0.9999999999999999	66.03645006439733	C16H23NO4	[M + H]+	JWYHGTSTWMQTHS	InChI=1S/C16H23NO4/c1-3-20-15(18)10-11-17(13-16(19)21-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3	|A-alanine, n-benzyl-n-carboxymethyl, diethyl ester	CCOC(=O)CCN(CC1=CC=CC=C1)CC(=O)OCC	2.20000005	69929;89846424;89846558	PubChem:(69929 89846424 89846558);NORMAN:(NS00038043)	262146	294.17075	424.78763183593753	3571_sirius_3686	3686
-8501	1	1	1	1	0.1065389792196245	-204.33923859919537	0.9999999999999999	34.09391463512172	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26305	740.7896875	9231_sirius_9866	9866
-8502	1	1	1	1	0.10653320907495148	-375.6406738752575	0.9999999999999999	75.06459560837783	C21H30N2O3	[M + H]+	KABNZATUVCFVAM	InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3	null	CCCC12CN3CC(C1O)(CN(C2)C3C4=CC5=C(C=C4)OCO5)CCC	3.5	1785032;1785033	COCONUT:(CNP0136042 CNP0253801);PubChem:(1785032 1785033);SuperNatural:(SN00093270);ZINC bio:(ZINC19320154)	3153922	359.23308	667.0901232910156	7737_sirius_8205	8205
-8503	1	1	1	1	0.10651316178128077	-431.6833828818084	0.9999999999999999	69.0318336671178	C28H44N2O3	[M + H]+	OKMBSTLKRRSPTR	InChI=1S/C28H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H-,29,31,32,33)/p+1	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+]1=CC(=C(C=C1)C(=O)O)C	7.30000019	49844328;49844329	Natural Products:(UNPD53923);PubChem:(49844328 49844329);SuperNatural:(SN00343214)	1081346	457.34291	895.69875	11164_sirius_11955	11955
-8504	1	1	1	1	0.10647297095284677	-64.11422309995457	0.9999999999999999	18.856769820315282	C22H46NO6P	[M + Na]+	AAFONNYQRYRPOU	InChI=1S/C22H46NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(24)21-29-30(25,26)28-19-17-23(2,3)4/h16,18,22,24H,5-15,17,19-21H2,1-4H3/p+1	1-(1E-tetradecenyl)-sn-glycero-3-phosphocholine	CCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)O	5.0999999	9546717;9546718;10813490;24779523	PubChem:(9546717 9546718 10813490 24779523);CHEBI:(137144);KEGG Mine	8589934626	474.29806	991.1212499999999	12639_sirius_13622	13622
-8505	1	1	1	1	0.10641954561582856	-108.0303082650774	0.9999999999999999	75.19682362727173	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.07065	639.7075003251434	7269_sirius_7705	7705
-8506	1	1	1	1	0.10641417178329361	-111.34017062435356	0.9999999999999999	44.66102763037285	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.0705	680.7559297681227	8131_sirius_8651	8651
-8507	1	1	1	1	0.10641008139581866	-264.2778034437173	0.9999999999999999	92.92138634441169	C19H14O3	[M + H]+	RPHQALSHGDIMKF	InChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3	Betulinan C	COC1=C(C(=O)C=C(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	3.5	71657973	COCONUT:(CNP0213180);Natural Products:(UNPD212814);PubChem:(71657973);PubMed	2129986	291.10212	670.92	7870_sirius_8356	8356
-8508	1	1	1	1	0.10638576336437915	-193.37557610785396	0.9999999999999999	47.858658241602605	C15H19NO4	[M + Na]+	GROWANOZUCHFOI	InChI=1S/C15H19NO4/c1-10(2)8-16-15(17)5-4-11-6-13-14(20-9-19-13)7-12(11)18-3/h4-7,10H,8-9H2,1-3H3,(H,16,17)	null	CC(C)CNC(=O)C=CC1=CC2=C(C=C1OC)OCO2	2.70000005	10492770	COCONUT:(CNP0288099);Natural Products:(UNPD157338);PubChem:(10492770);SuperNatural:(SN00226175)	3178498	300.12132	379.7686279296875	3084_sirius_3173	3173
-8509	1	1	1	1	0.10636982159261509	-397.81206928709804	0.9989949748743718	12.82717275297029	C37H57NO	[M + H]+	JGVGCZFKHHNOKU	InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3	null	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)N)C)C)C)C)C)C	12.3999996	90658269	PubChem:(90658269);PubMed;Biocyc:(CPD-15193);PubChem class - bio and metabolites	16779330	532.45186	878.4101163445073	10922_sirius_11696	11696
-8510	1	1	1	1	0.1063691569632099	-344.83466602562123	0.9999999999999999	167.82210444262523	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.40097	961.981171875	12221_sirius_13136	13136
-8511	1	1	1	1	0.1063053990398071	-419.06780656617946	0.0	37.28161667280458	C16H14N4O7S	[M + H]+	DHRRDDLXFFPRMV	InChI=1S/C16H14N4O7S/c1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24/h2-9,15H,1H3,(H,17,22)(H,25,26,27)	4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid	CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]	2.0999999	111057;94865496;94865497	PubChem:(111057 94865496 94865497);NORMAN:(NS00044857)	262146	407.06674	513.845078125	4758_sirius_4953	4953
-8512	1	1	1	1	0.10624499007977149	-281.1749044987679	0.9999999999999999	39.098615819078084	C29H30N2O5	[M + H]+	WFRBSQHHMFVGHZ	InChI=1S/C29H30N2O5/c1-6-18-7-9-19(10-8-18)29(32)31-23-17-28(36-5)26(34-3)15-21(23)13-24-22-16-27(35-4)25(33-2)14-20(22)11-12-30-24/h7-12,14-17H,6,13H2,1-5H3,(H,31,32)	N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-ethylbenzamide	CCC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2CC3=NC=CC4=CC(=C(C=C43)OC)OC)OC)OC	5.5999999	1751154	COCONUT:(CNP0376204);PubChem:(1751154);SuperNatural:(SN00087037);ZINC bio:(ZINC12661992)	3153922	487.22349	625.8366833496093	6960_sirius_7364	7364
-8513	1	1	1	1	0.10620363749921845	-477.1371528066545	0.9999999999999999	61.69994010346823	C34H43N3O6	[M + H]+	FOADMCJCIRJHTO	InChI=1S/C34H43N3O6/c1-17-9-8-11-24-31(41)20(4)19(3)29-26(14-22-16-35-25-12-7-6-10-23(22)25)37-33(43)34(24,29)28(39)15-27(36-21(5)38)32(42)30(40)18(2)13-17/h6-8,10-13,16-17,24,26-27,29-32,35,40-42H,9,14-15H2,1-5H3,(H,36,38)(H,37,43)	null	CC1CC=CC2C(C(=C(C3C2(C(=O)CC(C(C(C(=C1)C)O)O)NC(=O)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C)O	1.10000002	102571679;124857601;124857602;124857603;124857604;134730224	COCONUT:(CNP0348536);Training Set;PubChem:(102571679 124857601 124857602 124857603 124857604 134730224);additional	2637826	590.32364	655.6953906250001	7559_sirius_8013	8013
-8514	1	2	1	4	0.10619918978813936	-323.7688593001483	0.1135678391959799	62.4762962295095	C35H40O6	[M + Na]+	YJMLRVXWNYZKKP	InChI=1S/C35H40O6/c1-41-34-19-25(13-15-31(34)38)24(11-10-23-7-3-2-4-8-23)17-28(36)20-29(37)22-35-16-6-5-9-27(35)14-12-26-18-32(39)33(40)21-30(26)35/h2-4,7-8,12-15,18-19,21,24,27,29,37-40H,5-6,9-11,16-17,20,22H2,1H3	null	COC1=C(C=CC(=C1)C(CCC2=CC=CC=C2)CC(=O)CC(CC34CCCCC3C=CC5=CC(=C(C=C45)O)O)O)O	7.11464453	""	COCONUT:(CNP0272765);SuperNatural:(SN00176042)	3145728	579.27078	367.19625	2981_sirius_3069	3069
-8515	1	1	1	1	0.10617674445524962	-112.45963192295444	0.9999999999999999	37.251458003116326	C20H20O5	[M + Na]+	XVDIZPCDYJFVOF	InChI=1S/C20H20O5/c1-11(2)8-9-12-15(24-4)10-16-18(19(12)21)20(22)17-13(23-3)6-5-7-14(17)25-16/h5-8,10,21H,9H2,1-4H3	null	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=CC=C3OC)OC)C	4.36969042	""	COCONUT:(CNP0366615);Natural Products:(UNPD110903);SuperNatural:(SN00297698)	3178496	363.12056	590.897297668457	6243_sirius_6582	6582
-8516	1	2	1	1	0.10617545301938992	-139.9054483603714	0.9999999999999999	96.29372084437502	C16H28O10	[M - H2O + H]+	UEJRJWDCFDAXKG	InChI=1S/C16H28O10/c1-2-3-4-5-23-16-14(22)12(20)11(19)9(26-16)7-25-15-13(21)10(18)8(17)6-24-15/h3-4,8-22H,2,5-7H2,1H3	null	CCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-1.9065212	""	COCONUT:(CNP0122087);Natural Products:(UNPD220714)	2129920	363.16548	299.36749999999995	2042_sirius_2097	2097
-8517	1	1	2	2	0.1061551853358474	-210.72336043249965	0.9999999999999999	131.62319280129543	C19H23NO4	[M + H]+	IZVWGCYQLXQLMK	InChI=1S/C19H23NO4/c1-13(10-14-8-6-5-7-9-14)20-19(21)15-11-16(22-2)18(24-4)17(12-15)23-3/h5-9,11-13H,10H2,1-4H3,(H,20,21)	Ambcb7354188	CC(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	29032;888468;888469	PubChem:(29032 888468 888469);PubChem class - safety and toxic	67108866	330.17043	660.80875	7607_sirius_8062	8062
-8518	1	1	1	1	0.10614570114789267	-206.77017841428145	0.9999999999999999	110.74051273478231	C23H43NO3	[M + H]+	IYWTVBWXIUJHNJ	InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)	N-stearoyl proline	CCCCCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O	7.22751904	118334;15221000;90103501	PubChem:(118334 15221000 90103501);NORMAN:(NS00057476)	262146	382.332	753.19453125	9415_sirius_10066	10066
-8519	1	1	1	1	0.10610771297027904	-140.94950091734808	0.9999999999999999	83.38739273418913	C23H28O7	[M + Na]+	QFFURUDOUPSWTF	InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3	Di-o-methylthujaplicatin methyl ether	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC)OC	3.9000001	384878;495974;11122572	COCONUT:(CNP0361937);Natural Products:(UNPD34921);PubChem:(384878 495974 11122572);SuperNatural:(SN00355281)	3178498	439.17357	650.7072442626953	7496_sirius_7949	7949
-8520	1	1	1	1	0.10610720428012334	-495.45807214177154	0.9999999999999999	69.36283577774302	C33H43NO3	[M + H]+	LVFFTYVYAXMGPJ	InChI=1S/C33H43NO3/c1-30(2)28-11-14-33(37-30)23-17-22(19-31(20-23)12-3-4-13-31)25-8-5-21(27-18-24(36)7-9-26(25)27)6-10-29(33)32(28,34)15-16-35/h5,7-9,18,21-23,25,28-29,35-36H,3-4,11-17,19-20,34H2,1-2H3	null	CC1(C2CCC3(O1)C4CC(CC5(C4)CCCC5)C6C=CC(C#CC3C2(CCO)N)C7=C6C=CC(=C7)O)C	5.34882975	""	COCONUT:(CNP0244876)	2097152	502.33206	982.964375	12536_sirius_13501	13501
-8521	1	1	1	1	0.10608340612415021	-258.5387704708664	0.9999999999999999	51.14836774288119	C34H40O10	[M + H]+	SWZYYTYOTAPRJA	InChI=1S/C34H40O10/c1-20-16-27(37)26(18-40-21(2)35)33(19-41-22(3)36)28(42-30(38)23-12-8-6-9-13-23)17-25-29(34(20,33)44-32(25,4)5)43-31(39)24-14-10-7-11-15-24/h6-15,20,25-29,37H,16-19H2,1-5H3	null	CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)COC(=O)C)O	4.07677555	""	COCONUT:(CNP0081589)	2097152	609.27157	853.3771875	10601_sirius_11356	11356
-8522	1	1	1	1	0.1060724551516046	-483.1008178428699	0.9999999999999999	52.18312278126086	C35H52N2O5	[M + H]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	581.3956	946.1375	11951_sirius_12831	12831
-8523	1	1	1	1	0.10603757190026054	-73.80590175755741	0.9999999999999999	234.34242026815807	C15H24O2	[M - H2O + H]+	QCTCLSCIOSFPNY	InChI=1S/C15H24O2/c1-9-5-6-13(16)10(2)14(17)7-12-11(9)8-15(12,3)4/h10-13,16H,1,5-8H2,2-4H3	null	CC1C(CCC(=C)C2CC(C2CC1=O)(C)C)O	2.97270656	""	COCONUT:(CNP0226413);Natural Products:(UNPD107058);SuperNatural:(SN00318768)	3178496	219.17482	630.4828515625001	7090_sirius_7500	7500
-8524	1	1	1	1	0.10600446286118544	-482.2512621137077	0.9964824120603014	20.151967852656853	C32H38N2O7	[M + Na]+	RWDYGPPLOFBEFT	InChI=1S/C32H38N2O7/c1-40-29-13-21(3-5-26(29)36)11-25(12-23-7-9-33-18-23)28(38)15-31(39)32(20-35,17-24-8-10-34-19-24)16-22-4-6-27(37)30(14-22)41-2/h3-10,13-14,18-19,25,28,33-38H,11-12,15-17,20H2,1-2H3	null	COC1=C(C=CC(=C1)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)(CC4=CNC=C4)CO)O)O	4.59924746	""	COCONUT:(CNP0089918)	2097152	585.25766	544.6175000000001	5358_sirius_5599	5599
-8525	1	1	1	1	0.10597538178771315	-15.316004886801961	0.9999999999999999	20.330575337323552	C12H22O11	[M + Na]+	QIGJYVCQYDKYDW	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2	Nigerose	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	-4.19999981	129887;439512;439637;440240;4195243;5287770;5288340;5288768;9798107;9798108;9819401;9840966;9967861;11013287;15560009;15560010;15560011;15560014;15560016;16219440;21581151;21581152;21121206;24812250;45480590;44176417;44246480;49820613;49822388;46916363;46916405;46931125;52939789;54229533;60076984;59101134;57679915;59140762;57832405;68977357;68977360;68977795;69903934;69905492;71010344;71749900;70822988;70864857;70875643;70930734;71317027;71476884;90658077;89762396;91114576;89824769;95162406;95162407;95162408;95162409;95162568;95162569;95162570;95162571;95162572;95162573;95162574;95162575;91373772;97050062;97050063;97050064;91846874;91848228;91848256;91848311;91849191;91849310;91849315;91850171;91851217;91852120;91852649;91853291;91853778;91854857;91855557;91857854;91859090;91859136;91861305;91861703;91861827;102014817;101359398;118968875;118973957;122679508;122692687;124916011;124916012;124916013;124916014;126557672;129630279;131707376;131707498;133611837;133688412;134128057;134814111;135019516;132451890	HMDB:(29882 60068);SuperNatural:(SN00334900 SN00323622 SN00251805 SN00351022 SN00382142 SN00249049 SN00326958 SN00268649 SN00384785 SN00364508 SN00285437 SN00359243 SN00237947 SN00257979 SN00372975 SN00371581 SN00311516 SN00267586);ZINC bio:(ZINC04095663 ZINC04095664 ZINC04095786 ZINC04095787 ZINC04544899 ZINC04544901 ZINC04544903 ZINC04544905);additional;MeSH:(129887 439512 439637 15560009 15560011 16219440 44246480 97050062 129630279 134128057);Plantcyc:(3-BETA-D-GLUCOSYLGLUCOSE);PubMed;COCONUT:(CNP0217324);KNApSAcK:(1137);Natural Products:(UNPD6272 UNPD57513 UNPD52362 UNPD70960 UNPD134344 UNPD150832 UNPD89720 UNPD208792 UNPD58592 UNPD140653 UNPD166455 UNPD57476 UNPD106821 UNPD195260 UNPD195361 UNPD208852 UNPD32928 UNPD169705 UNPD115297 UNPD94733 UNPD87759);PubChem:(129887 439512 439637 440240 4195243 5287770 5288340 5288768 9798107 9798108 9819401 9840966 9967861 11013287 15560009 15560010 15560011 15560014 15560016 16219440 21581151 21581152 21121206 24812250 45480590 44176417 44246480 49820613 49822388 46916363 46916405 46931125 52939789 54229533 60076984 59101134 57679915 59140762 57832405 68977357 68977360 68977795 69903934 69905492 71010344 71749900 70822988 70864857 70875643 70930734 71317027 71476884 90658077 89762396 91114576 89824769 95162406 95162407 95162408 95162409 95162568 95162569 95162570 95162571 95162572 95162573 95162574 95162575 91373772 97050062 97050063 97050064 91846874 91848228 91848256 91848311 91849191 91849310 91849315 91850171 91851217 91852120 91852649 91853291 91853778 91854857 91855557 91857854 91859090 91859136 91861305 91861703 91861827 102014817 101359398 118968875 118973957 122679508 122692687 124916011 124916012 124916013 124916014 126557672 129630279 131707376 131707498 133611837 133688412 134128057 134814111 135019516 132451890);CHEBI:(53451 61110 60180 61772 61663 53651 7570 59430 18411 144332 52996 27554 60477 52997 62330);PubChem class - bio and metabolites;KEGG:(C19773 C04147 C01518 C02048);Biocyc:(CPD-10703 CPD8J2-19 3-BETA-D-GLUCOSYLGLUCOSE CPD-12789 CPD-13557)	20621694	365.1058	58.758750000000006	118_sirius_123	123
-8526	1	1	1	1	0.10592455619728725	-519.0297214954885	0.9999999999999999	79.56086102543756	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33852	769.856875	9603_sirius_10272	10272
-8527	1	1	1	1	0.10587150405810378	-296.72630291637347	0.9999999999999999	96.60384945915278	C16H14N2O6	[M + H]+	CYNAPIVXKRLDER	InChI=1S/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22)	N-Benzoyl-3-nitro-L-tyrosine	C1=CC=C(C=C1)C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)O	2.79999995	173707	MeSH:(173707);PubChem:(173707);PubMed	70	331.09315	75.44354461342095	461_sirius_471	471
-8528	1	1	1	1	0.10585399755502403	-91.3819859957617	0.9999999999999999	156.1826613935988	C22H38O13	[M + H]+	PXAITRVCWWHJEA	InChI=1S/C22H38O13/c1-10(2)5-14(26)32-18-13(8-24)31-21(19(17(18)29)33-15(27)6-11(3)4)35-22(9-25)20(30)16(28)12(7-23)34-22/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3	null	CC(C)CC(=O)OC1C(OC(C(C1O)OC(=O)CC(C)C)OC2(C(C(C(O2)CO)O)O)CO)CO	-1.18199217	122706348	PubChem:(122706348);PubMed;Biocyc:(CPD-19120)	2114	511.23919	256.834375	1399_sirius_1433	1433
-8529	1	1	1	1	0.10579520263038497	-282.81207989631616	0.9999999999999999	97.86328530417653	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.28098	773.9043750000001	9659_sirius_10329	10329
-8530	1	1	1	1	0.10569454927728159	-302.87668265517294	0.9999999999999999	17.678274692804663	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.23149	667.675	7759_sirius_8231	8231
-8531	1	1	1	3	0.10564548760679932	-123.64217346523584	0.5301507537688442	32.60178744547874	C10H9N3OS	[M + K]+	LNMMZMTWCOIELH	InChI=1S/C10H9N3OS/c1-6-8(7-2-4-12-5-3-7)15-10(13-6)9(11)14/h2-5H,1H3,(H2,11,14)	4-Methyl-5-(4-pyridinyl)thiazole-2-carboxamide	CC1=C(SC(=N1)C(=O)N)C2=CC=NC=C2	1.20000005	129441	MeSH:(129441);PubChem:(129441);PubMed	70	258.00884	200.09	864_sirius_889	889
-8532	1	1	1	1	0.10557029582410764	-88.69183833236441	0.9999999999999999	102.76605625576633	C13H12O2	[M + H]+	DHKBMMCQVXFEJY	InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3	(E/Z)-artemidin	CCC=CC1=CC2=CC=CC=C2C(=O)O1	3.4000001	327386;5945155;21602037	COCONUT:(CNP0118482);HMDB:(30646);Natural Products:(UNPD43620 UNPD226564);PubChem:(327386 5945155 21602037);SuperNatural:(SN00258279);PubChem class - bio and metabolites;PubMed	19955786	201.09127	370.13	3003_sirius_3091	3091
-8533	1	1	1	1	0.10556379129442103	-660.581715299734	0.9999999999999999	35.136335168283736	C32H43NO3	[M + H]+	QPEDHRUJCSVRGT	InChI=1S/C32H43NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)	null	CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C=C(C)C=CC#CC=CC=C(C)C(=O)NC(C)CO)O	7.19999981	10648744;10254981	MeSH:(10648744);PubChem:(10648744 10254981);PubMed	70	490.33194	969.2053125	12344_sirius_13268	13268
-8534	1	1	1	1	0.10555530785961573	-322.16088121605827	0.9999999999999999	57.032406017457134	C24H25NO4	[M + H]+	LEJPDMCGLMTPAM	InChI=1S/C24H25NO4/c1-15-20-14-18(25-24(27)17-6-4-3-5-7-17)10-13-21(20)29-23(15)22(26)16-8-11-19(28-2)12-9-16/h8-14,17H,3-7H2,1-2H3,(H,25,27)	N-(2-(4-methoxybenzoyl)-3-methylbenzofuran-5-yl)cyclohexanecarboxamide	CC1=C(OC2=C1C=C(C=C2)NC(=O)C3CCCCC3)C(=O)C4=CC=C(C=C4)OC	5.5999999	20931103	COCONUT:(CNP0335541);PubChem:(20931103);SuperNatural:(SN00152893);ZINC bio:(ZINC15729465)	3153922	392.18638	641.9907934570313	7314_sirius_7758	7758
-8535	1	1	1	1	0.10551580695029643	-523.6278450841953	0.9999999999999999	79.67695475500604	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33829	797.924375	9932_sirius_10637	10637
-8536	1	1	1	1	0.10548794923983845	-372.0085180119659	0.9999999999999999	23.264297362753315	C32H36N2O6	[M + Na]+	FMEUGRKVXXOSBT	InChI=1S/C32H36N2O6/c1-6-39-26-15-12-23(19-27(26)38-5)29-28(31(36)32(37)34(29)17-16-33(3)4)30(35)25-14-13-24(18-21(25)2)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35H,6,16-17,20H2,1-5H3	1-(2-dimethylaminoethyl)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCOC1=C(C=C(C=C1)C2C(=C(C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O)C(=O)N2CCN(C)C)OC	5.0999999	4038053;3852243;5940244;5994495;97958184;97958185;98375796;98375797	PubChem:(4038053 3852243 5940244 5994495 97958184 97958185 98375796 98375797);PubChem class - safety and toxic	67108866	567.24769	695.4225	8366_sirius_8919	8919
-8537	1	6	1	1	0.10534874014507657	-704.4535007273805	0.9924623115577889	23.994631515632598	C35H40N2O7	[M + Na]+	DSJRPCHHGSEPEB	InChI=1S/C35H40N2O7/c1-23-9-8-13-27(38)12-5-3-4-10-25-21-30(39)33(34(41)32(25)35(42)44-23)29(24-14-16-28(43-2)17-15-24)22-31(40)37-20-18-26-11-6-7-19-36-26/h4,6-7,10-11,14-17,19,21,23,29,39,41H,3,5,8-9,12-13,18,20,22H2,1-2H3,(H,37,40)	null	CC1CCCC(=O)CCCC=CC2=CC(=C(C(=C2C(=O)O1)O)C(CC(=O)NCCC3=CC=CC=N3)C4=CC=C(C=C4)OC)O	5.5	135640363	PubChem:(135640363);COCONUT:(CNP0384561)	2097154	623.27331	658.0434375	7577_sirius_8031	8031
-8538	1	1	1	1	0.10528829975192616	-453.5654284065927	0.9999999999999999	62.76475809022183	C36H38O9	[M + Na]+	VDZGWEXXEPPTSD	InChI=1S/C36H38O9/c1-20-16-26-27-33(5,19-43-31(40)24-12-8-6-9-13-24)35(27,45-23(4)37)18-22(3)34(29(26)39)17-21(2)30(36(34,42)28(20)38)44-32(41)25-14-10-7-11-15-25/h6-17,22,26-28,30,38,42H,18-19H2,1-5H3	null	CC1CC2(C(C2(C)COC(=O)C3=CC=CC=C3)C4C=C(C(C5(C1(C4=O)C=C(C5OC(=O)C6=CC=CC=C6)C)O)O)C)OC(=O)C	4.06589556	""	COCONUT:(CNP0158799);Natural Products:(UNPD65111 UNPD20180);SuperNatural:(SN00358580 SN00376505)	3178496	637.23983	951.6821874999999	12035_sirius_12927	12927
-8539	1	1	1	1	0.10527573865074316	-584.6200722160833	0.6090452261306533	88.75406836224094	C32H36N2O10	[M + H]+	MPRXZEUAALDDFX	InChI=1S/C32H36N2O10/c1-14-9-18-23(19(36)10-14)28(40)25-21(43-32-30(42)29(41)27(39)22(13-35)44-32)11-17-16(24(25)26(18)38)7-8-33-31(17)34-12-20(37)15-5-3-2-4-6-15/h7-11,15,20,22,27,29-30,32,35-37,39,41-42H,2-6,12-13H2,1H3,(H,33,34)	null	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3C2=O)C=CN=C4NCC(C5CCCCC5)O)OC6C(C(C(C(O6)CO)O)O)O	2.66688752	""	COCONUT:(CNP0116772);SuperNatural:(SN00171725)	3145728	609.24497	519.0743749999999	4841_sirius_5044	5044
-8540	1	1	1	1	0.10515708616300233	-602.0814774931972	0.9999999999999999	38.39617334542771	C35H43N3O6	[M + H]+	RMBGORDEXAOOPL	InChI=1S/C35H43N3O6/c1-8-21(2)32(35(41)38(4)20-23-12-10-9-11-13-23)37-28-17-15-25-26(19-29(28)40)27(36-22(3)39)16-14-24-18-30(42-5)33(43-6)34(44-7)31(24)25/h9-13,15,17-19,21,27,32H,8,14,16,20H2,1-7H3,(H,36,39)(H,37,40)	null	CCC(C)C(C(=O)N(C)CC1=CC=CC=C1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	5.0376749	75491783	PubChem:(75491783);COCONUT:(CNP0380963)	2097154	602.32384	665.2857812499999	7699_sirius_8166	8166
-8541	1	1	1	1	0.10513751666130405	-742.0877687199587	0.9944723618090452	92.04358935556387	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23908	311.281875	2225_sirius_2283	2283
-8542	1	1	1	4	0.10508683673745982	-413.6141894309383	0.26030150753768844	86.0995065205978	C38H48O10	[M + K]+	XIBRUGXOAJNWGD	InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3	1-O-Deacetyl-1-O-tigloylohchinolide B	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(=O)OC5CC(C(=C5C4(C3OC(=O)C(=CC)C)C)C)C6=COC=C6)C)C)OC(=O)C	5.19999981	11181409	COCONUT:(CNP0269802);Natural Products:(UNPD142833);PubChem:(11181409);SuperNatural:(SN00385823);PubMed	3178562	703.28724	399.42375	3329_sirius_3435	3435
-8543	1	5	1	5	0.1050458393310413	-632.8450295494135	0.024623115577889446	21.166091806291444	C18H18N4O4S3	[M + H]+	PLZMACAMHSKCCI	InChI=1S/C18H18N4O4S3/c23-29(24,15-4-2-8-28-15)22-13-10-26-16-12(9-25-17(13)16)21-18-19-6-5-11(20-18)14-3-1-7-27-14/h1-8,12-13,16-17,22H,9-10H2,(H,19,20,21)	N-[(3S,3aR,6S,6aR)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-sulfonamide	C1C(C2C(O1)C(CO2)NS(=O)(=O)C3=CC=CS3)NC4=NC=CC(=N4)C5=CC=CS5	2.0999999	11912890	COCONUT:(CNP0051265);PubChem:(11912890);SuperNatural:(SN00012972);ZINC bio:(ZINC05433868)	3153922	451.05647	515.07671875	4778_sirius_4974	4974
-8544	1	1	1	1	0.10498414254924232	-367.1095693815328	0.9999999999999999	109.93011530304804	C33H48N2O2	[M + H]+	WZFBYWXOERTQBK	InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5	6.69999981	101600041	COCONUT:(CNP0207626);KNApSAcK:(25522);Natural Products:(UNPD147655);PubChem:(101600041);SuperNatural:(SN00376122)	3178514	505.37962	888.94625	11073_sirius_11858	11858
-8545	1	1	1	1	0.10498220850065616	-518.1348810414356	0.9999999999999999	73.93892269633335	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33839	867.165	10794_sirius_11565	11565
-8546	1	1	1	2	0.10494042821345789	-513.4767371288515	0.9427135678391962	88.34622763607815	C15H22NO6P	[M + H3N + H]+	FJQWWGCHPFSERW	InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)	Epitope ID:159304	CCCCC(NC(=O)CCC(=O)O)P(=O)(O)OC1=CC=CC=C1	1.5	4776;444107	COCONUT:(CNP0384483);PubChem:(4776 444107);PubMed;CHEBI:(43012);PubChem class - bio and metabolites	18874466	361.15381	62.7778125	222_sirius_230	230
-8547	1	1	1	1	0.10493413840078616	-38.94610547850881	0.9999999999999999	138.6539496081933	C15H22	[M + H]+	AQQFCRQYFDNHOU	InChI=1S/C15H22/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,9-10,12H,2,5,8,11H2,1,3-4H3	null	CC1=CCCC(=C)C=CC(CC=C1)(C)C	4.65640259	""	COCONUT:(CNP0104684);Natural Products:(UNPD46330);KEGG Mine	8592064512	203.17966	917.2093749999999	11483_sirius_12314	12314
-8548	1	1	1	1	0.10491593837350392	-602.6309883305493	0.9999999999999999	53.50150239473852	C40H46N2O8	[M + H]+	NUOHHDAPZZRIHO	InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3	9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline	CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC	6.80000019	5316527	COCONUT:(CNP0022379 CNP0285985);Natural Products:(UNPD187441);PubChem:(5316527);SuperNatural:(SN00232384 SN00165418)	3178498	683.33409	823.2581250000001	10228_sirius_10961	10961
-8549	1	5	1	5	0.1049155110437316	-30.54036161490133	0.01005025125628141	20.78072243293198	C19H37O8P	[M + H]+	QVNKDHFLHJNAOX	InChI=1S/C19H37O8P/c1-3-5-7-9-10-12-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)	null	CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC	4.30000019	135121366	PubChem:(135121366);PubChem class - bio and metabolites	16777218	425.22844	886.55	11038_sirius_11820	11820
-8550	1	6	1	6	0.10490461145197938	-720.6610485833517	0.24371859296482415	36.09054066797776	C36H54N2O4	[M + H]+	KZBRZRBWLZLZBR	InChI=1S/C36H54N2O4/c1-21(2)20-38-16-14-25-29(7-6-8-30(25)38)37-33(42)12-9-22(3)26-10-11-27-34-28(19-32(41)36(26,27)5)35(4)15-13-24(39)17-23(35)18-31(34)40/h6-8,14,16,21-24,26-28,31-32,34,39-41H,9-13,15,17-20H2,1-5H3,(H,37,42)	null	CC(C)CN1C=CC2=C(C=CC=C21)NC(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	6.19999981	71692184	COCONUT:(CNP0399689);PubChem:(71692184);SuperNatural:(SN00113065);ZINC bio:(ZINC79188255)	3153922	579.41642	1003.9324999999999	12790_sirius_13794	13794
-8551	1	2	1	5	0.1048875011033331	-107.50139005747606	0.49346733668341713	6.313810210780194	C22H28O7	[M + K]+	LSKPTVLEWYSKCX	InChI=1S/C22H28O7/c1-7-12(3)21(25)29-20-18-14(5)22(26)28-17(18)9-11(2)8-16(24)10-13(4)19(20)27-15(6)23/h7,9-10,16-20,24H,5,8H2,1-4,6H3	null	CC=C(C)C(=O)OC1C2C(C=C(CC(C=C(C1OC(=O)C)C)O)C)OC(=O)C2=C	2.92814469	""	COCONUT:(CNP0316477);Natural Products:(UNPD75976);SuperNatural:(SN00327950)	3178496	443.14743	465.69875	4085_sirius_4227	4227
-8552	1	2	1	4	0.1048749029411443	-182.6996586523665	0.678391959798995	15.007068772730602	C19H21NO5	[M + Na]+	GUQCZRMFNHCKDG	InChI=1S/C19H21NO5/c1-23-16-9-5-3-7-14(16)11-12-20-18(21)13-25-17-10-6-4-8-15(17)19(22)24-2/h3-10H,11-13H2,1-2H3,(H,20,21)	methyl 2-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoate	COC1=CC=CC=C1CCNC(=O)COC2=CC=CC=C2C(=O)OC	3.0	8225262	PubChem:(8225262);COCONUT:(CNP0345511)	2097154	366.13139	496.92	4516_sirius_4690	4690
-8553	1	1	1	1	0.10484736784433218	-436.6042568747752	0.0	17.350535785329022	C30H46N2O3	[M + H]+	MQDDJIPAADLFAB	InChI=1S/C30H46N2O3/c1-19(7-12-28(35)32-18-21-6-4-5-15-31-21)24-10-11-25-23-9-8-20-16-22(33)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h4-6,15,19-20,22-27,33-34H,7-14,16-18H2,1-3H3,(H,32,35)	null	CC(CCC(=O)NCC1=CC=CC=N1)C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C	5.0999999	71692286	COCONUT:(CNP0399794);PubChem:(71692286);SuperNatural:(SN00112643);ZINC bio:(ZINC72326094)	3153922	483.35842	916.92625	11489_sirius_12320	12320
-8554	1	1	3	3	0.10482789454923835	-142.60655326016882	0.9999999999999999	46.321597486255826	C14H15NO	[M + H]+	ZZPLTGDBAAQGMZ	InChI=1S/C14H15NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-9,15-16H,10H2,1H3	4-[(4-methylanilino)methyl]phenol	CC1=CC=C(C=C1)NCC2=CC=C(C=C2)O	3.34422851	3647855	PubChem:(3647855);PubChem class - safety and toxic	67108866	214.123	533.133349609375	5139_sirius_5363	5363
-8555	1	1	1	1	0.10478364675981103	-85.62590257017699	0.9999999999999999	66.2883565958433	C15H12O4	[M + H]+	QTFMQWQJMAKEOI	InChI=1S/C15H12O4/c1-18-14-8-11(17)4-5-12(14)15-6-9-2-3-10(16)7-13(9)19-15/h2-8,16-17H,1H3	6-Demethylvignafuran	COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=C(C=C3)O	3.20000005	14887925	COCONUT:(CNP0291022);KNApSAcK:(9801);Natural Products:(UNPD182936);PubChem:(14887925);SuperNatural:(SN00290214);KEGG Mine	8593113106	257.08116	633.38625	7132_sirius_7548	7548
-8556	1	1	1	1	0.10473623476587451	-402.28522437972754	0.9999999999999999	78.05345547489745	C32H38N2O4	[M + H]+	ISYAJDFASPMBOB	InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)	(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid	CCCOC1=C(C=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)N4CCCCC4	6.30000019	56929502	PubChem:(56929502);PubMed;PubChem class - bio and metabolites	16777282	515.29079	761.7525	9517_sirius_10178	10178
-8557	1	2	1	3	0.10470779303063783	-634.627946222931	0.7884422110552763	59.780109185151424	C18H28N4O7	[M + H3N + H]+	ZAHDXEIQWWLQQL	InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1	deoxypyridoline	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)O)CC(C(=O)O)N)CCC(C(=O)O)N	-8.30000019	105071;3034763;6335502;10792293;9845565;11101698;11304480;53477703;57517941;71776874;92974337;124355847;124355848;133688001;133688002;131885698;138402669	COCONUT:(CNP0119558);HMDB:(569);PubChem:(105071 3034763 6335502 10792293 9845565 11101698 11304480 53477703 57517941 71776874 92974337 124355847 124355848 133688001 133688002 131885698 138402669);CHEBI:(89510);PubChem class - bio and metabolites;MeSH:(105071 53477703 71776874 138402669);PubMed	18874478	430.22885	272.606875	1632_sirius_1674	1674
-8558	1	1	1	1	0.10463975600447262	-216.62352032373727	0.9999999999999999	40.632691539763975	C20H25NO4	[M + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	344.18609	566.0884472656251	5742_sirius_6027	6027
-8559	1	1	1	1	0.10452981763144313	-469.9674447999576	0.0010050251256281408	37.2203080410918	C28H42N2O5	[M + H]+	OBQUKWIVMOIRGG	InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3	Fenoxedil	CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=C(C=CC(=C2)OCC)OCC	5.5999999	71731	NORMAN:(NS00050388);MeSH:(71731);PubChem:(71731);PubMed;CHEBI:(135786)	262246	487.31707	808.66	10046_sirius_10759	10759
-8560	1	1	1	1	0.10451946160594468	-222.1210776825559	0.9999999999999999	114.06636677761831	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.08612	638.56	7250_sirius_7685	7685
-8561	1	1	1	1	0.10446656048842591	-152.42951463907673	0.9999999999999999	60.79516861607964	C30H32O18	[M + Na]+	XAUWJGQEHRUDEM	InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1	Pelargonidin 3-glucoside-5-(6''''''-malonylglucoside)	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	-0.535389245	44256644;74976879;101930173	COCONUT:(CNP0076828);HMDB:(125093);KNApSAcK:(6764);Natural Products:(UNPD44707);PubChem:(44256644 74976879 101930173);SuperNatural:(SN00255976);PubChem class - bio and metabolites	19955738	703.14837	296.146875	1985_sirius_2037	2037
-8562	1	1	1	1	0.10442420982445796	-80.34122494496225	0.9999999999999999	223.2259403273422	C15H24O3	[M - H2O + H]+	AJYXUNWZABAKQI	InChI=1S/C15H24O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h5,9,11,13-14,16H,4,6-8H2,1-3H3,(H,17,18)	null	CC(CCC=C(C)C)C1CCC(=CC1O)C(=O)O	3.3554728	""	COCONUT:(CNP0214563);Natural Products:(UNPD136919);SuperNatural:(SN00326805)	3178496	235.16936	644.3761474609375	7375_sirius_7821	7821
-8563	1	1	1	1	0.10432474365172625	-417.0567549058844	0.9999999999999999	87.56606805680377	C28H44N2O3	[M + H]+	OKMBSTLKRRSPTR	InChI=1S/C28H44N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H-,29,31,32,33)/p+1	null	CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+]1=CC(=C(C=C1)C(=O)O)C	7.30000019	49844328;49844329	Natural Products:(UNPD53923);PubChem:(49844328 49844329);SuperNatural:(SN00343214)	1081346	457.34299	920.3745996093751	11533_sirius_12370	12370
-8564	1	3	1	2	0.10431846072861702	-534.2658970605269	0.898994974874372	20.605846001369937	C29H35N3O8	[M + Na]+	HBXMSJLNXYLVTA	InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3	4((S)-2-Hydroxy-3-phenoxypropylamino)butylmethyl-2,6-dimethyl-((S)-4-(m-nitrophenyl))-1,4-dihydropyridine-3,5-dicarboxylic acid	CC1=C(C(C(=C(N1)C)C(=O)OCCCCNCC(COC2=CC=CC=C2)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	4.45465279	9850612;9915614;10053364;10099148;10257068	MeSH:(9915614);PubChem:(9850612 9915614 10053364 10099148 10257068);PubMed	70	576.23015	487.76	4361_sirius_4523	4523
-8565	1	1	1	2	0.10430487425483766	-535.0555274977229	0.033165829145728645	59.285200787378734	C23H40N6O5	[M + H]+	NXXQOPHPRCIKBA	InChI=1S/C23H40N6O5/c1-16(2)25-22(32)28-8-9-29(23(33)27-10-12-34-13-11-27)19(15-28)21(31)26-18(20(24)30)14-17-6-4-3-5-7-17/h16-19H,3-15H2,1-2H3,(H2,24,30)(H,25,32)(H,26,31)	(3R)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(morpholine-4-carbonyl)-1-N-propan-2-ylpiperazine-1,3-dicarboxamide	CC(C)NC(=O)N1CCN(C(C1)C(=O)NC(CC2CCCCC2)C(=O)N)C(=O)N3CCOCC3	0.699999988	7164962	COCONUT:(CNP0157527);PubChem:(7164962);SuperNatural:(SN00010951);ZINC bio:(ZINC04277904)	3153922	481.3144	926.7149999999999	11651_sirius_12502	12502
-8566	1	1	1	1	0.10425139115822285	-259.80335126172304	0.9999999999999999	73.14552675655085	C29H50N2O2	[M + H]+	JWTWRSVTLZQQAI	InChI=1S/C29H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-28(32)30-27(25-31-23-18-19-24-31)29(33)26-20-15-14-16-21-26/h14-16,20-21,27,29,33H,2-13,17-19,22-25H2,1H3,(H,30,32)	Hexadecanamide,N-[(1R,2R)-2-hydroxy-2-phenyl-1-(1-pyrrolidinylmethyl)ethyl]-	CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC=CC=C2)O	8.30000019	9868804;9868805;9912030;9933875;101940853	MeSH:(9868804);PubChem:(9868804 9868805 9912030 9933875 101940853);PubMed	70	459.39485	932.3040299987792	11752_sirius_12611	12611
-8567	1	1	3	3	0.10421205059393218	-55.536989198711	0.9999999999999999	182.2596831449972	C15H20O4	[M - H4O2 + H]+	BLDTUWFMPJJRPR	InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3	Salonitenolide	CC1=CCCC(=CC2C(C(C1)O)C(=C)C(=O)O2)CO	0.600000024	168630;3488096;5281498;6441484;12315208;10333019;101251738	COCONUT:(CNP0362780);KNApSAcK:(3362);Natural Products:(UNPD112998);PubChem:(168630 3488096 5281498 6441484 12315208 10333019 101251738);SuperNatural:(SN00224665);CHEBI:(9013);MeSH:(5281498 6441484 12315208);KEGG:(C09542);PubMed	3178870	229.12284	537.8450390625001	5257_sirius_5491	5491
-8568	1	1	1	1	0.10413754054430491	-57.757906420420056	0.9999999999999999	138.1968590511199	C15H20O4	[M + H]+	SWSLGFOBHAQXHO	InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h7,11-14,16-17H,1,3-6H2,2H3	null	CC1=CC2C(C(CC(=C)CCC1O)O)C(=C)C(=O)O2	0.800000012	101297727	COCONUT:(CNP0255547);Natural Products:(UNPD145831);PubChem:(101297727);SuperNatural:(SN00258331)	3178498	265.14377	326.5765234375	2443_sirius_2515	2515
-8569	1	1	1	1	0.10407978749583302	-90.49008444533071	0.20753768844221107	44.44105368740824	C17H14O5	[M + H]+	QBEWCMMAKJOMQU	InChI=1S/C17H14O5/c1-21-15-5-2-10(7-14(15)19)6-11-9-22-16-8-12(18)3-4-13(16)17(11)20/h2-8,18-19H,9H2,1H3	(3E)-7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one	COC1=C(C=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O)O	2.5999999	13846662;13846663;73188315	COCONUT:(CNP0282116);Natural Products:(UNPD156494);PubChem:(13846662 13846663 73188315);SuperNatural:(SN00302843);PubMed	3178562	299.092	551.9609375	5509_sirius_5773	5773
-8570	1	1	1	1	0.10399511501101638	-239.65704266215312	0.9999999999999999	36.979633763039935	C15H19NO2	[M + H]+	BPNYZCJYLTULPB	InChI=1S/C15H19NO2/c1-13(11-14-5-3-2-4-6-14)12-15(17)16-7-9-18-10-8-16/h2-6,11H,7-10,12H2,1H3	4-(3-Methyl-1-oxo-4-phenyl-3-butenyl)morpholine	CC(=CC1=CC=CC=C1)CC(=O)N2CCOCC2	2.20000005	6446032;20840293	PubChem:(6446032 20840293);PubChem class - safety and toxic	67108866	246.14914	546.0697460937499	5384_sirius_5626	5626
-8571	1	1	1	1	0.10395883930818506	-258.2744118970917	0.9999999999999999	5.967728496468795	C24H33NO3	[M + Na]+	URFYPQQKBYOWIX	InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)	null	CC(C)CCCC=CCCCCNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	6.4000001	90472536;131750975	COCONUT:(CNP0133882);HMDB:(30186);KNApSAcK:(37873);Natural Products:(UNPD2001);PubChem:(90472536 131750975);SuperNatural:(SN00274803);PubChem class - bio and metabolites	19955738	406.23582	877.9636328125	10927_sirius_11701	11701
-8572	1	1	1	1	0.10393105781711216	-244.6901720070628	0.9944723618090452	10.680312391801856	C18H23NO3	[M + K]+	LCTGGPPJOAIRSI	InChI=1S/C18H23NO3/c1-20-16-7-4-14(5-8-16)10-11-19-13-15-6-9-17(21-2)18(12-15)22-3/h4-9,12,19H,10-11,13H2,1-3H3	Ambcb5560388	COC1=CC=C(C=C1)CCNCC2=CC(=C(C=C2)OC)OC	3.53126955	2250211;2250212	COCONUT:(CNP0036565 CNP0189447);KNApSAcK:(35178);Natural Products:(UNPD60709);PubChem:(2250211 2250212);SuperNatural:(SN00120917 SN00359659);ZINC bio:(ZINC02902069);KEGG Mine	8593121298	340.13136	636.2197729492187	7159_sirius_7579	7579
-8573	1	1	1	1	0.10391882769512907	-258.07004659357335	0.9999999999999999	62.7735072380041	C13H15NO4	[M + H]+	XPHXXNDGPZIYJP	InChI=1S/C13H15NO4/c1-3-10(13(17)18-2)14-11(12(15)16)9-7-5-4-6-8-9/h3-8,10-11,14H,1H2,2H3,(H,15,16)	2-[(1-methoxy-1-oxobut-3-en-2-yl)amino]-2-phenylacetic acid	COC(=O)C(C=C)NC(C1=CC=CC=C1)C(=O)O	-0.400000006	21149337	PubChem:(21149337);NORMAN:(NS00045282)	262146	250.10773	428.53	3600_sirius_3716	3716
-8574	1	1	1	1	0.10388899137605241	-393.61207926702554	0.9999999999999999	20.23646551534315	C17H21NO6	[M + Na]+	XTOVXHRHPYXTRL	InChI=1S/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)	5-Allyl-2-acetoxy-N-(2-acetoxyethyl)-3-methoxybenzamide	CC(=O)OCCNC(=O)C1=C(C(=CC(=C1)CC=C)OC)OC(=O)C	1.89999998	213594	PubChem:(213594);PubChem class - safety and toxic	67108866	358.12652	462.01386718750007	4033_sirius_4172	4172
-8575	1	1	1	1	0.10388620869315326	-410.10357321681624	0.9989949748743718	31.01441070593631	C21H25NO9	[M + Na]+	AWSIOTIZCAJPLJ	InChI=1S/C21H25NO9/c1-11-8-14(23)18(21(27)22(11)10-16(24)25)13(9-17(26)29-3)12-6-7-15(28-2)20(31-5)19(12)30-4/h6-8,13,23H,9-10H2,1-5H3,(H,24,25)	null	CC1=CC(=C(C(=O)N1CC(=O)O)C(CC(=O)OC)C2=C(C(=C(C=C2)OC)OC)OC)O	1.20000005	75491134;97487856;97487857	PubChem:(75491134 97487856 97487857);COCONUT:(CNP0374627)	2097154	458.14289	244.7144287861733	1258_sirius_1292	1292
-8576	1	1	1	1	0.10384702906184813	-383.72738140019703	0.9999999999999999	9.260405709373394	C19H25NO8	[M + Na]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	418.1479	300.98375	2068_sirius_2125	2125
-8577	1	3	1	1	0.10383103773489175	-408.8684360714175	0.9999999999999999	65.71502557571068	C26H37NO8	[M + H]+	QVWPBWPQLTYKFZ	InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3	null	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OCC3CCCN4C3CCCC4)OC)O)O)O	2.76495719	""	COCONUT:(CNP0219172);KNApSAcK:(23318);Natural Products:(UNPD7536 UNPD113711 UNPD150866 UNPD68440 UNPD218014);SuperNatural:(SN00327502 SN00224569 SN00361911 SN00234061)	3178512	492.25929	636.0696875000001	7181_sirius_7604	7604
-8578	1	1	1	1	0.10379604262796101	-323.8826491537442	0.9999999999999999	27.06041742246215	C28H47NO3	[M + H]+	STCDFEAJLQERQV	InChI=1S/C28H47NO3/c1-17-5-8-24(29(4)15-17)18(2)26-25(32)14-23-21-7-6-19-13-20(31)9-11-27(19,3)22(21)10-12-28(23,26)16-30/h6,17-18,20-26,30-32H,5,7-16H2,1-4H3	null	CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CO)O	4.69499636	""	COCONUT:(CNP0151141);KNApSAcK:(27871);Natural Products:(UNPD180514);SuperNatural:(SN00264415)	3178512	446.36348	770.541845703125	9598_sirius_10267	10267
-8579	1	1	1	1	0.10373373057758331	-337.1040731967262	0.9999999999999999	113.14578060164018	C25H35NO4	[M + Na]+	BRTSNYPDACNMIP	InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3	Dihydroetorphine	CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	3.48288655	107765;164501;9909679;10024753;11973110;21863261;23786503;24795891;60209989;58840869;58046840;58480455;66779127;68017854;101652243;102122862;102263634;118067377;118067381;117842445;132098678;132099643;135875056;135934756	COCONUT:(CNP0307480);MeSH:(107765);PubChem class - safety and toxic;PubChem:(107765 164501 9909679 10024753 11973110 21863261 23786503 24795891 60209989 58840869 58046840 58480455 66779127 68017854 101652243 102122862 102263634 118067377 118067381 117842445 132098678 132099643 135875056 135934756);PubMed	69206086	436.24676	812.6837499999999	10106_sirius_10826	10826
-8580	1	1	1	2	0.10371752306964414	-176.41648429592846	0.9623115577889448	36.31659408515031	C12H11N5O3	[M + H]+	PNGOOMNEARANOE	InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)	5-Nitro-2-[(Pyrazin-2-Ylmethyl)amino]benzamide	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)N)NCC2=NC=CN=C2	0.600000024	25161453	PubChem:(25161453);PubMed;PubChem class - bio and metabolites	16777282	274.09262	66.5625	296_sirius_304	304
-8581	1	1	1	2	0.1036740646816632	-607.578078974355	0.9266331658291458	60.60758691871024	C34H38N2O8	[M + H]+	IPOQGXKKGSFTAO	InChI=1S/C34H38N2O8/c1-42-30-16-23(14-21(33(30)41)3-2-10-37)34-27(40)17-26-28(44-34)18-29(43-12-11-38)32-25-5-4-24(39)15-22(25)13-20(31(26)32)6-8-36-9-7-35-19-36/h4-5,7,9,14-16,18-20,27,34,37-41H,2-3,6,8,10-13,17H2,1H3	null	COC1=CC(=CC(=C1O)CCCO)C2C(CC3=C4C(CC5=C(C4=C(C=C3O2)OCCO)C=CC(=C5)O)CCN6C=CN=C6)O	4.77352333	""	COCONUT:(CNP0362120 CNP0362247)	2097152	603.27123	651.6504687500001	7511_sirius_7965	7965
-8582	1	1	1	1	0.10365951981258018	-473.6835949334476	0.9999999999999999	111.007144566709	C23H31NO3S	[M + H]+	ASFFJMBWOFFBON	InChI=1S/C23H31NO3S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24(23(25)28)20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,25,28)	Isofetil	CC(C)CCOC1=CC=C(C=C1)N(C2=CC=C(C=C2)OCCC(C)C)C(=O)S	6.69999981	192123;21125887	PubChem:(192123 21125887);MeSH:(192123)	6	402.21059	809.0318945312499	10042_sirius_10755	10755
-8583	1	1	1	1	0.10362106298221196	-434.7041086968722	0.9984924623115577	37.915747600082426	C18H24N2O6S	[M + H]+	TUZCGQBULDQMTL	InChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)	4-hydroxy-1-[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid	CSCCC(C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCC2=CC=CC=C2	1.20000005	3527722;7082622;7082623;7082624;7082625;7082626;7082627;7082630;7082631;16398216	COCONUT:(CNP0047482 CNP0373050);PubChem:(3527722 7082622 7082623 7082624 7082625 7082626 7082627 7082630 7082631 16398216);SuperNatural:(SN00070014 SN00070016 SN00070013 SN00070015);ZINC bio:(ZINC04042886 ZINC04042890 ZINC04042893 ZINC04042898)	3153922	397.14366	248.540625	1305_sirius_1339	1339
-8584	1	1	1	1	0.10359249799967528	-472.05056544927254	0.9999999999999999	98.15745999062739	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30073	959.2662304687501	12186_sirius_13094	13094
-8585	1	1	1	1	0.10359150246605195	-895.1683247933215	0.9999999999999999	35.9942433257811	C36H54N2O4	[M + H]+	KZBRZRBWLZLZBR	InChI=1S/C36H54N2O4/c1-21(2)20-38-16-14-25-29(7-6-8-30(25)38)37-33(42)12-9-22(3)26-10-11-27-34-28(19-32(41)36(26,27)5)35(4)15-13-24(39)17-23(35)18-31(34)40/h6-8,14,16,21-24,26-28,31-32,34,39-41H,9-13,15,17-20H2,1-5H3,(H,37,42)	null	CC(C)CN1C=CC2=C(C=CC=C21)NC(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	6.19999981	71692184	COCONUT:(CNP0399689);PubChem:(71692184);SuperNatural:(SN00113065);ZINC bio:(ZINC79188255)	3153922	579.41615	981.0531249999999	12489_sirius_13440	13440
-8586	1	1	1	1	0.10358631212851668	-44.34605130548653	0.9999999999999999	118.93962585071638	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17489	417.63609375	3505_sirius_3620	3620
-8587	1	1	1	1	0.10357893145958386	-164.23239556958367	0.9999999999999999	46.08609536252216	C9H15NO6	[M + H]+	CHBVBQWDQGWKGS	InChI=1S/C9H15NO6/c1-3(8(12)13)15-7-5(10)9-14-2-4(16-9)6(7)11/h3-7,9,11H,2,10H2,1H3,(H,12,13)	1,6-Anhydromuramic acid	CC(C(=O)O)OC1C(C2OCC(C1O)O2)N	-4.0999999	5492540;20833239;122222954;129717912	EcoCyc Mine;MeSH:(5492540 129717912);PubChem:(5492540 20833239 122222954 129717912);PubMed;KEGG Mine	25769803846	234.0975	956.3999048423593	12143_sirius_13045	13045
-8588	1	1	1	1	0.10344596124883786	-365.71216963139	0.9999999999999999	60.106604985337434	C25H47NO2	[M + H]+	ULQFKJPCAIGNKR	InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h23,26-28H,2-21H2,1H3	2-Hbhmn	CCCCCCCCCCCCCCCCNC1(C2CCC(=C1CO)C2)CO	6.80000019	131823	MeSH:(131823);PubChem:(131823);PubMed	70	394.36852	952.6771427917481	12075_sirius_12969	12969
-8589	1	1	1	1	0.10341721448344714	-90.0865971802238	0.9999999999999999	20.525951485474174	C16H28O8	[M + Na]+	PWNXLORYTTXARN	InChI=1S/C16H28O8/c1-9(7-17)3-4-11(19)10(2)5-6-23-16-15(22)14(21)13(20)12(8-18)24-16/h3,5,11-22H,4,6-8H2,1-2H3	(2R,3R,4S,5S,6R)-2-[(2E,4R,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)CO	-1.10000002	16082077;101785891	COCONUT:(CNP0375967);KNApSAcK:(31154);Natural Products:(UNPD51045);PubChem:(16082077 101785891);SuperNatural:(SN00333108)	3178514	371.16813	279.69	1714_sirius_1758	1758
-8590	1	1	1	1	0.10327104665401778	-191.9235751889824	0.9999999999999999	88.59908466632115	C26H30O15	[M - H2O + H]+	DJZNGYLNYTVPNI	InChI=1S/C26H30O15/c1-35-9-5-13(36-2)16-14(6-9)39-12-4-3-10(27)24(17(12)20(16)31)41-26-23(34)21(32)19(30)15(40-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3	null	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC	-0.914776802	""	COCONUT:(CNP0312199);Natural Products:(UNPD70441);SuperNatural:(SN00248666)	3178496	565.15627	234.35300706863404	1162_sirius_1193	1193
-8591	1	1	2	2	0.10320052826438418	-68.72879948422414	0.9999999999999999	161.63793862870742	C13H24O3	[M - H2O + H]+	QQMDRBATPLAFPG	InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h9,11-12,14H,2-8,10H2,1H3,(H,15,16)	null	CC(CCCCCCCCC=CC(=O)O)O	3.70000005	86289710	PubChem:(86289710);CHEBI:(78979)	34	211.16958	389.5625577797291	3220_sirius_3316	3316
-8592	1	1	1	1	0.10316463275816591	-329.55438197192944	0.9999999999999999	100.24936168360873	C33H48N2O2	[M + H]+	WZFBYWXOERTQBK	InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5	6.69999981	101600041	COCONUT:(CNP0207626);KNApSAcK:(25522);Natural Products:(UNPD147655);PubChem:(101600041);SuperNatural:(SN00376122)	3178514	505.37964	934.58125	11771_sirius_12631	12631
-8593	1	2	1	3	0.1031176764945442	-563.8120748322605	0.5713567839195981	111.38635077496211	C22H21ClN2O8	[M + H]+	KFYGTOURBGCWNQ	InChI=1S/C22H21ClN2O8/c1-25-13-8-7-11(23)9-12(13)14(10-5-3-2-4-6-10)24-19(20(25)29)33-22-17(28)15(26)16(27)18(32-22)21(30)31/h2-9,15-19,22,26-28H,1H3,(H,30,31)	Temazepam glucuronide	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	1.29999995	151141;10027983;14324835;76973794;92179416;93977972;91800114;91800115;124389660;124389661;131705192	COCONUT:(CNP0347755);PubChem:(151141 10027983 14324835 76973794 92179416 93977972 91800114 91800115 124389660 124389661 131705192);CHEBI:(143487);additional;MeSH:(151141 76973794);PubChem class - safety and toxic;Training Set;PubMed	69746790	477.10567	626.7075	6980_sirius_7385	7385
-8594	1	1	1	1	0.10303129994293246	-314.9875449263666	0.9999999999999999	81.50219008602828	C22H34N2O3	[M + H]+	ONVQFXOABOEKRL	InChI=1S/C22H34N2O3/c1-6-17-15-24(21(26)22(2,3)4)12-11-18(17)13-20(25)23-14-16-7-9-19(27-5)10-8-16/h7-10,17-18H,6,11-15H2,1-5H3,(H,23,25)	2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide	CCC1CN(CCC1CC(=O)NCC2=CC=C(C=C2)OC)C(=O)C(C)(C)C	3.4000001	11912486	COCONUT:(CNP0044309);PubChem:(11912486);SuperNatural:(SN00012662);ZINC bio:(ZINC05415281)	3153922	375.26499	737.99875	9189_sirius_9818	9818
-8595	1	1	1	1	0.10299192845836062	-416.15651438415114	0.9999999999999999	91.058588618209	C30H48N2O3	[M + H]+	AWUQVZWPKFFNNP	InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3	null	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O	6.83934641	""	COCONUT:(CNP0311420);Natural Products:(UNPD695);SuperNatural:(SN00300780)	3178496	485.37426	951.155	12034_sirius_12926	12926
-8596	1	1	1	1	0.10297105646000128	-473.92203311715923	0.5080402010050252	29.3328542232627	C35H45N3O6	[M + H]+	KYRKAJHAHXZULZ	InChI=1S/C35H45N3O6/c1-21(39)38-28-13-11-24-18-31(42-2)34(43-3)35(44-4)33(24)26-12-14-29(30(40)19-27(26)28)36-15-7-5-6-8-32(41)37-20-25-17-22-9-10-23(25)16-22/h9-10,12,14,18-19,22-23,25,28H,5-8,11,13,15-17,20H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)NCC4CC5CC4C=C5)OC)OC)OC	4.64564037	75492002;98885400;98885401;98885402;99983454;99983457;110210173;124862035;124862036	PubChem:(75492002 98885400 98885401 98885402 99983454 99983457 110210173 124862035 124862036);COCONUT:(CNP0403922)	2097154	604.3387	673.81626953125	7976_sirius_8480	8480
-8597	1	1	1	1	0.10294479350788836	-401.9170402669621	0.9999999999999999	35.431415275532224	C29H34N2O8	[M + H]+	SZNJLZSXOGIOOZ	InChI=1S/C29H34N2O8/c1-34-24-6-5-19(11-25(24)35-2)7-9-30-29(33)18-39-28-17-38-22(14-23(28)32)16-31-10-8-20-12-26(36-3)27(37-4)13-21(20)15-31/h5-6,11-14,17H,7-10,15-16,18H2,1-4H3,(H,30,33)	null	COC1=C(C=C(C=C1)CCNC(=O)COC2=COC(=CC2=O)CN3CCC4=CC(=C(C=C4C3)OC)OC)OC	2.9000001	51052152	COCONUT:(CNP0371136 CNP0397872);PubChem:(51052152);SuperNatural:(SN00106144);ZINC bio:(ZINC70666072)	3153922	539.23958	482.27625	4303_sirius_4459	4459
-8598	1	1	1	1	0.10289681043598735	-159.99463544712788	0.9999999999999999	126.43865103381957	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32638	958.485	12173_sirius_13079	13079
-8599	1	1	1	1	0.10289673269532622	-455.66904523696553	0.9999999999999999	94.42800000635205	C32H38N2O6	[M + H]+	IMMMALLSYWTSAX	InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38)	null	CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	5.19999981	135638422;135742651;137238785	PubChem:(135638422 135742651 137238785);COCONUT:(CNP0332142)	2097154	547.28076	710.2049999999999	8698_sirius_9276	9276
-8600	1	1	1	1	0.10287382257149706	-340.81491992163745	0.9989949748743717	9.371739462692535	C23H29NO3	[M + Na]+	UFAOAHSTSYHPOW	InChI=1S/C23H29NO3/c1-23(2)16-18(13-14-27-23)21(17-7-5-4-6-8-17)15-22(25)24-19-9-11-20(26-3)12-10-19/h4-12,18,21H,13-16H2,1-3H3,(H,24,25)	3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide	CC1(CC(CCO1)C(CC(=O)NC2=CC=C(C=C2)OC)C3=CC=CC=C3)C	4.0	4362330;7082761;7082762;7082763;7082764	COCONUT:(CNP0342644);PubChem:(4362330 7082761 7082762 7082763 7082764);SuperNatural:(SN00070073 SN00070070 SN00070071 SN00070072);ZINC bio:(ZINC04043223 ZINC04043226 ZINC04043227 ZINC04043229)	3153922	390.20479	794.5445848703384	9912_sirius_10613	10613
-8601	1	7	1	8	0.10286829551602895	-747.6478631046464	0.3562814070351759	149.72186076786303	C35H58N2O7	[M + H]+	XSQRMUWHHZCBAM	InChI=1S/C35H58N2O7/c1-2-3-5-9-24-13-14-26(31(40)21-24)10-6-4-7-11-29(34(42)43)30(39)15-17-35(44)23-27(28(33(35)41)12-8-19-38)20-25-16-18-37-32(36)22-25/h13-14,16,18,22,24,26-31,33,38-41,44H,2-12,15,17,19-21,23H2,1H3,(H2,36,37)(H,42,43)	null	CCCCCC1CC(C(C=C1)CCCCCC(C(CCC2(CC(C(C2O)CCCO)CC3=CC(=[NH+]C=C3)N)O)O)C(=O)[O-])O	0.0	""	COCONUT:(CNP0277208 CNP0416799);SuperNatural:(SN00165326)	3145728	619.43189	824.595	10241_sirius_10974	10974
-8602	1	1	1	1	0.1027915090082127	-222.20202999734778	0.9999999999999999	41.41172991774786	C24H32O11	[M - H4O2 + H]+	MUSIFZWMEZQSMO	InChI=1S/C24H32O11/c1-32-17-9-12(3-5-15(17)27)14(7-8-25)23(13-4-6-16(28)18(10-13)33-2)35-24-22(31)21(30)20(29)19(11-26)34-24/h3-6,9-10,14,19-31H,7-8,11H2,1-2H3	null	COC1=C(C=CC(=C1)C(CCO)C(C2=CC(=C(C=C2)O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	0.100000001	10648928;10767565	COCONUT:(CNP0185266);Natural Products:(UNPD90090 UNPD46538);PubChem:(10648928 10767565);SuperNatural:(SN00316897)	3178498	461.18122	434.561875	3660_sirius_3778	3778
-8603	1	1	1	1	0.1027676230605697	-332.62718260914306	0.9999999999999999	35.39440330687037	C17H22N2O5S	[M + H]+	ZIRGEXFYDBRREA	InChI=1S/C17H22N2O5S/c1-19-12(16(20)18-11(17(21)22)7-8-25-4)9-10-13(23-2)5-6-14(24-3)15(10)19/h5-6,9,11H,7-8H2,1-4H3,(H,18,20)(H,21,22)	2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid	CN1C(=CC2=C(C=CC(=C21)OC)OC)C(=O)NC(CCSC)C(=O)O	2.20000005	4839070;7069968;7069969	COCONUT:(CNP0051370 CNP0400160);PubChem:(4839070 7069968 7069969);SuperNatural:(SN00065818);ZINC bio:(ZINC04000276)	3153922	367.13272	332.184521484375	2503_sirius_2577	2577
-8604	1	2	1	1	0.1027117586839093	-528.8964160548084	0.9999999999999999	22.24835780123505	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.3389	749.3887500000001	9361_sirius_10009	10009
-8605	1	1	1	1	0.10268229594637113	-351.73284717021465	0.9999999999999999	27.96617391333964	C30H50N2O3	[M + H]+	IGAXGECSCJPYKE	InChI=1S/C30H50N2O3/c1-19(31(6)7)25-21(34)16-28(5)23-11-10-22-26(3,18-35-20(2)33)24(32(8)9)12-13-29(22)17-30(23,29)15-14-27(25,28)4/h10-11,19,21-25,34H,12-18H2,1-9H3	crophylline-A	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)COC(=O)C)N(C)C)C)C)O)N(C)C	5.0	495201;11969974;101606429	COCONUT:(CNP0109203);Natural Products:(UNPD153045);PubChem:(495201 11969974 101606429);SuperNatural:(SN00316784)	3178498	487.38982	947.977890625	11971_sirius_12857	12857
-8606	1	1	1	1	0.10260672374032784	-584.6613140711347	0.9999999999999999	57.10599782800975	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27572	696.040986328125	8382_sirius_8937	8937
-8607	1	1	3	3	0.10255762333689855	-41.788146817950846	0.9999999999999999	206.261027287075	C30H50O3	[M - H4O2 + H]+	TWKNDDJHVQUEJF	InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3	Heliantriol B2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO	7.69999981	325735;5270612;9890381;21140793;42622710;44178931;49769325;73946800	COCONUT:(CNP0291908);HMDB:(35034);Natural Products:(UNPD36617 UNPD16400 UNPD88089);PubChem:(325735 5270612 9890381 21140793 42622710 44178931 49769325 73946800);SuperNatural:(SN00162208 SN00354293 SN00283222);PubChem class - bio and metabolites;MeSH:(325735 5270612 9890381);PubMed;KEGG Mine	8609890382	423.36277	1004.5843749999999	12797_sirius_13803	13803
-8608	1	1	1	1	0.10254956554579774	-290.3753547817067	0.9999999999999999	111.844209945483	C20H25NO4	[M + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	344.18629	551.1825	5483_sirius_5740	5740
-8609	1	1	1	1	0.10248802880415124	-506.72118325895156	0.9999999999999999	37.85231270096843	C36H45N3O6	[M + H]+	XKCBYNHDFNMIQG	InChI=1S/C36H45N3O6/c1-4-25-7-9-33(45-24(2)41)21-32(42)18-26(27-8-10-34(43)35(19-27)44-3)6-5-13-38-36-20-28(11-14-39-36)29(12-15-40)17-31-23-37-22-30(31)16-25/h8,10-11,14,19-20,22-23,25-26,29,33,37,40,43H,4,7,9,12-13,15-18,21H2,1-3H3,(H,38,39)/p+1	null	CCC1CCC(CC(=O)CC(C#CCNC2=[NH+]C=CC(=C2)C(CC3=CNC=C3C1)CCO)C4=CC(=C(C=C4)O)OC)OC(=O)C	0.0	""	COCONUT:(CNP0087951)	2097152	616.33868	684.825	8197_sirius_8732	8732
-8610	1	1	1	1	0.10247743672319684	-491.98601657615944	0.9999999999999999	76.05302760453722	C35H48O8	[M + H3N + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	614.36937	962.1374999999999	12224_sirius_13139	13139
-8611	1	1	1	2	0.10242531259086593	-525.4827852347097	0.5457286432160804	46.63000738785384	C14H17NO7S	[M + Na]+	ADFXPKPWYXFXBX	InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3	Epitope ID:143630	CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]	2.0999999	51351684	PubChem:(51351684);PubMed;CHEBI:(61549)	98	366.06117	94.62	548_sirius_559	559
-8612	1	1	1	1	0.10234432170004418	-268.95897106915487	0.9999999999999999	99.22279051707851	C22H37NO2	[M + Na]+	XIOHVMVLOJUORA	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(25)23-20-16-18-21(24)19-17-20/h16-19,24H,2-15H2,1H3,(H,23,25)	n-(4-hydroxyphenyl)hexadecanamide	CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O	7.33045864	292039	PubChem class - safety and toxic;PubChem:(292039);PubMed	67108930	370.27182	841.8925	10441_sirius_11184	11184
-8613	1	1	1	1	0.10234151986579626	-420.8911934394378	0.0	46.09178343154528	C29H35NO7	[M + H]+	KVBLHLYCULWWIK	InChI=1S/C29H35NO7/c1-30-17-20-10-21(15-23(32)11-20)24(12-19-6-9-26(34)29(14-19)37-3)27(35)16-22(31)7-4-18-5-8-25(33)28(13-18)36-2/h5-6,8-11,13-15,22,24,30-34H,4,7,12,16-17H2,1-3H3/p+1	null	C[NH2+]CC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(CCC3=CC(=C(C=C3)O)OC)O	0.0	""	COCONUT:(CNP0099485 CNP0104836);SuperNatural:(SN00177191)	3145728	510.24928	566.630625	5745_sirius_6030	6030
-8614	1	2	1	9	0.10231165198419859	-840.7281620348836	0.0934673366834171	28.975699490387132	C40H54N2O8	[M + H]+	HHILUFWOGILXJB	InChI=1S/C40H54N2O8/c1-20-5-4-6-21-12-28-30(44)13-25-8-7-22-16-36(2)32-23(11-24(18-42-10-9-41-3)33-27(32)15-31(45)50-33)17-38(36,47)40(49)34(22)37(25,19-43)39(28,48)29(35(40)46)14-26(20)21/h4,6-8,11,15,19-23,25-26,28-30,32-35,41-42,44,46-49H,5,9-10,12-14,16-18H2,1-3H3/p+1	null	CC1CC=CC2C1CC3C(C4(C5C(CC6(C4(CC7C6C8=CC(=O)OC8C(=C7)CNCC[NH2+]C)O)C)C=CC9C5(C3(C(C2)C(C9)O)O)C=O)O)O	0.0	""	COCONUT:(CNP0160206 CNP0244115);SuperNatural:(SN00168730)	3145728	691.39571	902.16625	11271_sirius_12078	12078
-8615	1	1	1	1	0.10230478998252794	-285.03586687246	0.9999999999999999	84.16550659392215	C23H23NO5	[M + H]+	VIMOIBCPBZGIJX	InChI=1S/C23H23NO5/c1-14-20(10-9-18-17-3-2-4-19(17)23(27)29-22(14)18)28-13-21(26)24-12-11-15-5-7-16(25)8-6-15/h5-10,25H,2-4,11-13H2,1H3,(H,24,26)	null	CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OCC(=O)NCCC4=CC=C(C=C4)O	3.5999999	118986063	PubChem:(118986063);COCONUT:(CNP0392455)	2097154	394.16537	667.7355078124999	7767_sirius_8240	8240
-8616	1	1	3	3	0.10223889906008946	-134.36068651985846	0.9999999999999999	53.712651160444025	C19H35NO12	[M - H2O + H]+	NJMZSGBZXMLUCS	InChI=1S/C19H35NO12/c1-5-11(23)10(15(27)16(28)12(5)24)20-9-6(2)31-19(17(29)14(9)26)32-18-8(3-21)30-4-7(22)13(18)25/h5-29H,3-4H2,1-2H3	1,5-Anhydro-4-O-(4,6-Dideoxy-4-{[(1s,2s,3s,4r,5s,6r)-2,3,4,6-Tetrahydroxy-5-Methylcyclohexyl]amino}-Alpha-D-Glucopyranosyl)-D-Glucitol	CC1C(C(C(C(C1O)O)O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)O	-5.30000019	24832025;44629536;49867556	PubChem:(24832025 44629536 49867556);PubMed;PubChem class - bio and metabolites	16777282	452.2134	311.62	2232_sirius_2290	2290
-8617	1	1	1	1	0.10221322737553581	-528.8647544744779	0.0	62.7457149043133	C16H19N7O4	[M + H]+	HIONZGBUTNQAJK	InChI=1S/C16H19N7O4/c17-15(24)11-5-14(23(25)26)13(22-1-3-27-4-2-22)6-12(11)19-7-10-8-20-16(18)21-9-10/h5-6,8-9,19H,1-4,7H2,(H2,17,24)(H2,18,20,21)	2-{[(2-Aminopyrimidin-5-Yl)methyl]amino}-4-(Morpholin-4-Yl)-5-Nitrobenzamide	C1COCCN1C2=C(C=C(C(=C2)NCC3=CN=C(N=C3)N)C(=O)N)[N+](=O)[O-]	0.300000012	57519675	PubChem:(57519675);PubChem class - bio and metabolites	16777218	374.15898	268.2621875	1569_sirius_1610	1610
-8618	1	1	2	2	0.10214990411653553	-134.9993690350913	0.9999999999999999	68.17690137613693	C21H24O7	[M + H]+	WOJJYHZSZSSQJL	InChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3	3,3'',4,4'',5,5''-Hexamethoxychalcone	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	262537;6145900;92242980	MeSH:(262537);PubChem:(262537 6145900 92242980);PubMed	70	389.16022	602.68	6435_sirius_6786	6786
-8619	1	1	1	1	0.10214711413810837	-151.67758339754633	0.9999999999999999	87.65845715064135	C19H26O3	[M + H]+	CQOQDQWUFQDJMK	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3	PulmoLAR	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O	4.10186958	1573;66414;378119;6603932;6604917;9901019;12985711;13267932;11066607;11748667;16750137;16760554;20611015;24867508;40566414;40618674;40467929;40469952;53735000;71750082;71750083;71309608;71310684;76973772;76973773;92153628;92209608;92974458;124583185;129010346;133053876;133688703;133688704;137705097	HMDB:(405);SuperNatural:(SN00215761);ZINC bio:(ZINC03818826);additional;MeSH:(66414 16750137);PubMed;NORMAN:(NS00014681);COCONUT:(CNP0083504);PubChem:(1573 66414 378119 6603932 6604917 9901019 12985711 13267932 11066607 11748667 16750137 16760554 20611015 24867508 40566414 40618674 40467929 40469952 53735000 71750082 71750083 71309608 71310684 76973772 76973773 92153628 92209608 92974458 124583185 129010346 133053876 133688703 133688704 137705097);CHEBI:(110165 28955);PubChem class - bio and metabolites;KEGG:(C05302);PubChem class - safety and toxic;Training Set;PubChem class - drug;Biocyc:(2-METHOXY-ESTRADIOL-17B)	121399662	303.19589	828.478125	10279_sirius_11014	11014
-8620	1	5	1	4	0.10213067949195712	-189.33210106706025	0.33567839195979904	50.33583725972015	C32H40O18	[M + H3N + H]+	GMPNBMYWLNYZOZ	InChI=1S/C32H40O18/c1-15(33)40-13-23-25(42-17(3)35)27(43-18(4)36)30(46-21(7)39)32(49-23)50-26-24(14-41-16(2)34)48-31(47-22-11-9-8-10-12-22)29(45-20(6)38)28(26)44-19(5)37/h8-12,23-32H,13-14H2,1-7H3	phenyl 2,3,6-tri-o-acetyl-4-o-(2,3,4,6-tetra-o-acetylhexopyranosyl)hexopyranoside	CC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	1.10000002	266653;13783581;102082138	COCONUT:(CNP0327743);Natural Products:(UNPD91238);PubChem:(266653 13783581 102082138);SuperNatural:(SN00378168)	3178498	730.25623	353.1378125	2779_sirius_2861	2861
-8621	1	1	1	1	0.10209914462329563	-689.6776425050258	0.9999999999999999	15.461912502263887	C36H44N2O4	[M + Na]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	591.32025	862.1875	10730_sirius_11497	11497
-8622	1	1	1	2	0.10201195428337775	-428.69111578900413	0.6763819095477388	59.446514624104715	C29H37N5O6	[M + Na]+	QNRCPRKMIVPFPY	InChI=1S/C29H37N5O6/c1-18(30)25(35)32-22(16-20-10-5-3-6-11-20)27(37)31-19(2)26(36)33-23(17-21-12-7-4-8-13-21)28(38)34-15-9-14-24(34)29(39)40/h3-8,10-13,18-19,22-24H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)(H,39,40)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)N	1.69501042	133084059	PubChem:(133084059);PubChem class - bio and metabolites	16777218	574.26335	636.65375	7219_sirius_7649	7649
-8623	1	1	1	1	0.1019687887345225	-437.07925810707525	0.9999999999999999	39.673178700644314	C34H50N2O2	[M + Na]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	541.3773	947.375	11974_sirius_12861	12861
-8624	1	1	1	1	0.10196099836577413	-606.9355660692809	0.9999999999999999	95.1765037112855	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31647	996.8959375	12715_sirius_13711	13711
-8625	1	1	1	1	0.10183923272019599	-680.6972574845639	0.9999999999999999	39.11483140457458	C32H38N2O10	[M + Na]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	633.24232	609.3633984375	6601_sirius_6969	6969
-8626	1	1	1	1	0.10177636212311529	-737.1910393192775	0.0	40.175219948240965	C18H31N5O9	[M + Na]+	VFGFFQOPKZHQLZ	InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)	L-Ala-D-Glu-meso-A2pm-D-Ala	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)N	-7.19999981	42628603;51351754;51351779;71604314;91820042	PubChem:(42628603 51351754 51351779 71604314 91820042);CHEBI:(62015 61983);PubChem class - bio and metabolites;EcoCyc Mine;Biocyc:(CPD0-1082);KEGG Mine	25786583074	484.20241	635.755	7197_sirius_7623	7623
-8627	1	1	1	1	0.10175064993885036	-389.69294161170893	0.9999999999999999	62.845811390636186	C19H26N2O5	[M + H]+	HSKXWFTZDRCVHZ	InChI=1S/C19H26N2O5/c1-4-5-6-7-8-9-20-18(23)16-17(22)12-10-14(25-2)15(26-3)11-13(12)21-19(16)24/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,21,22,24)	3-[(heptylamino)-hydroxymethylidene]-6,7-dimethoxy-1H-quinoline-2,4-dione	CCCCCCCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O	4.0999999	54678153	COCONUT:(CNP0373000);PubChem:(54678153);ZINC bio:(ZINC02145500)	2105346	363.19162	480.9821585083008	4268_sirius_4423	4423
-8628	1	1	1	1	0.10174544296533493	-597.22493763884	0.9994974874371858	29.732479106575646	C49H70N2O6	[M + H]+	JXGFNBDDZQLXKE	InChI=1S/C49H70N2O6/c1-33(43-27-35-10-7-11-36(25-35)28-47(3,21-24-57-5)51-30-37-12-8-13-39(43)26-37)9-6-14-41(32-54)42-17-19-49(46(42)55)45-38(18-23-52)15-16-40(44(45)34(2)31-53)29-48(49,56)20-22-50-4/h6-7,9-11,14-16,25-26,31,38-40,42-43,45-46,50-52,54-56H,1,8,12-13,17-24,27-30,32H2,2-5H3	null	CC(=C1C2CC(C3(C1C(C=C2)CCO)CCC(C3O)C(=CC=CC(=C)C4CC5=CC(=CC=C5)CC(NCC6=CC4CCC6)(C)CCOC)CO)(CCNC)O)C=O	6.97297192	""	COCONUT:(CNP0096114 CNP0138174);SuperNatural:(SN00169757)	3145728	783.53112	889.934375	11092_sirius_11877	11877
-8629	1	2	1	2	0.1017392144619816	-367.4247119433068	0.9256281407035176	67.63859856192512	C23H24ClN3O5	[M + H]+	UNBPZNCRXJCBKB	InChI=1S/C23H24ClN3O5/c1-2-30-22(28)20-17(12-25-10-9-14-3-6-16(24)7-4-14)26-23(29)27-21(20)15-5-8-18-19(11-15)32-13-31-18/h3-8,11,21,25H,2,9-10,12-13H2,1H3,(H2,26,27,29)	ethyl 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate	CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)CNCCC4=CC=C(C=C4)Cl	2.79999995	2980951;40478304;40478306	PubChem:(2980951 40478304 40478306);PubMed;CHEBI:(107163)	98	458.14733	766.51296875	9572_sirius_10238	10238
-8630	1	1	1	1	0.10170562850365493	-262.6234703494785	0.9999999999999999	46.33746713001196	C16H24N2O5	[M + H]+	AGQUJYDVCHJGRR	InChI=1S/C16H24N2O5/c1-20-13-8-11(9-14(21-2)15(13)22-3)18-16(19)17-10-12-6-4-5-7-23-12/h8-9,12H,4-7,10H2,1-3H3,(H2,17,18,19)	1-(oxan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea	COC1=CC(=CC(=C1OC)OC)NC(=O)NCC2CCCCO2	1.60000002	3051901	PubChem:(3051901);PubChem class - safety and toxic	67108866	325.17627	387.17180664062505	3179_sirius_3272	3272
-8631	1	1	2	2	0.10162085980196899	-38.469544774897024	0.9999999999999999	61.56893339803593	C17H14O5	[M + H]+	VFZIJLPRJAQGFO	InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3	cladrin	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC	2.79999995	5748605;101621879	HMDB:(130362);SuperNatural:(SN00007044);ZINC bio:(ZINC04143932);additional;MeSH:(5748605);Plantcyc:(CPD-9530);PubMed;COCONUT:(CNP0292777);KNApSAcK:(9398);Natural Products:(UNPD39628);PubChem:(5748605 101621879);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-9530);KEGG Mine	8610572382	299.09201	670.8125	7871_sirius_8357	8357
-8632	1	3	1	3	0.10159692508628221	-144.02019470625257	0.011557788944723618	29.902996953006642	C19H32O16	[M + K]+	DTIVSXRXJVTLTB	InChI=1S/C19H32O16/c1-4-13(33-18-10(25)7(22)6(21)5(3-20)32-18)14(12(27)17(30-2)31-4)34-19-11(26)8(23)9(24)15(35-19)16(28)29/h4-15,17-27H,3H2,1-2H3,(H,28,29)	null	CC1C(C(C(C(O1)OC)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	-4.69397783	""	COCONUT:(CNP0232762);Natural Products:(UNPD129118);SuperNatural:(SN00296589)	3178496	555.13447	588.125	6219_sirius_6556	6556
-8633	1	1	1	1	0.10156964229090301	-187.9398610014951	0.992964824120603	41.13766859694578	C21H26O6	[M + Na]+	ULZFTGWWPHYLGI	InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3	4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol	CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21629872;21636106;23872112;25751141;25751142	COCONUT:(CNP0290438);HMDB:(39248);Natural Products:(UNPD73196 UNPD46926);PubChem:(21629872 21636106 23872112 25751141 25751142);SuperNatural:(SN00019868 SN00019866 SN00019865 SN00019867);ZINC bio:(ZINC13311346 ZINC13311349 ZINC13311350 ZINC13311353);additional;PubChem class - bio and metabolites;MeSH:(21636106);Training Set;PubMed	20504654	397.16257	559.215625	5633_sirius_5909	5909
-8634	1	1	1	1	0.10146400508619158	-71.5499895249417	0.9974874371859296	30.194159111792615	C28H38O14	[M + Na]+	UAWIBXORCBDCBZ	InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3	null	COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO	-0.400000006	10077272;122203700	COCONUT:(CNP0238789);Natural Products:(UNPD215654);PubChem:(10077272 122203700)	2129922	621.2165	297.23171875	1993_sirius_2046	2046
-8635	1	1	1	1	0.10144858358382415	-302.25625717959593	0.9954773869346734	40.62829410060528	C20H25NO7	[M + H]+	MTSBOWIATLFZGS	InChI=1S/C20H25NO7/c1-7-21-10-13(19(22)27-5)17(14(11-21)20(23)28-6)12-8-15(24-2)18(26-4)16(9-12)25-3/h8-11,17H,7H2,1-6H3	dimethyl 1-ethyl-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate	CCN1C=C(C(C(=C1)C(=O)OC)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)OC	2.20000005	1286374	PubChem:(1286374);COCONUT:(CNP0154068)	2097154	392.17113	262.874375	1473_sirius_1511	1511
-8636	1	1	1	1	0.10141276982788466	-311.1444342102072	0.9999999999999999	105.74557086818497	C35H38N2O6	[M + H]+	MLNXJBWXCQOCIN	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(-)-Pedroamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC	5.5999999	184190;441063;5229482	COCONUT:(CNP0331173);Natural Products:(UNPD96012 UNPD95959);PubChem:(184190 441063 5229482);SuperNatural:(SN00310919 SN00251644);CHEBI:(845);KEGG:(C06512)	3178786	583.28103	709.6073354854484	8667_sirius_9243	9243
-8637	1	1	1	1	0.10139903051421764	-284.0261550776604	0.9999999999999999	41.05411342690361	C19H28N2O6	[M + H]+	DYSBKEOCHROEGX	InChI=1S/C19H28N2O6/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)	AmbotzZAA1184	CC(C)(C)OC(=O)NCCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1	2.79999995	98765;294900;7269336;7269419;7269420	NORMAN:(NS00027505);PubChem:(98765 294900 7269336 7269419 7269420);PubMed	262210	381.20277	536.1275	5205_sirius_5433	5433
-8638	1	1	1	1	0.10139228335297143	-189.29333191032546	0.9999999999999999	55.97271834977463	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05499	631.3330957031251	7080_sirius_7490	7490
-8639	1	1	1	1	0.10137738659131186	-237.59941619718734	0.9999999999999999	55.69056637725615	C30H49NO3	[M + H]+	LUGQSMVGOOGJIO	InChI=1S/C30H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(32)31-28-25-23-22-24-27(28)30(33)34-2/h10-11,22-25H,3-9,12-21,26H2,1-2H3,(H,31,32)	null	CCCCCCCCC=CCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OC	9.93495846	""	COCONUT:(CNP0294227);Natural Products:(UNPD164030)	2129920	472.37889	1035.3925	13076_sirius_14111	14111
-8640	1	1	1	1	0.10132837721878775	-532.4641875021017	0.9999999999999999	40.93539972796067	C36H42N2O6	[M + Na]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	621.29394	760.9813574218749	9505_sirius_10166	10166
-8641	1	2	1	5	0.10132700115052808	-411.6194603339856	0.2291457286432161	35.38855313238806	C20H23N5O6S	[M + H]+	ADFLVKAWSSGDBU	InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)	L-Glutamic acid,N-[[5-[4-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-thienyl]carbonyl]-	C1=C(SC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCCCC2=CC3=C(N2)N=C(NC3=O)N	1.0	135567028;136330212	PubChem:(135567028 136330212);PubMed;PubChem class - bio and metabolites	16777282	462.14333	278.96500000000003	1706_sirius_1750	1750
-8642	1	1	1	1	0.10132479678692176	-248.4295486162243	0.0	58.88721770769455	C24H15N3O6	[M + H]+	MSFXUHUYNSYIDR	InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)	p-Cyanobenzoic acid trimer	C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O	3.5	5014714	PubChem class - safety and toxic;PubChem:(5014714);PubMed	67108930	442.10416	333.745	2539_sirius_2616	2616
-8643	1	1	1	1	0.10125304719948876	-330.6688394538429	0.9999999999999999	48.12160384425222	C27H43NO3	[M + H]+	RMMINDRCVQZDMN	InChI=1S/C27H43NO3/c1-15-4-7-24-27(3,31)25-21(14-28(24)13-15)19-11-22-18(20(19)12-23(25)30)6-5-16-10-17(29)8-9-26(16,22)2/h5,15,17-25,29-31H,4,6-14H2,1-3H3	null	CC1CCC2C(C3C(CC4C5CC=C6CC(CCC6(C5CC4C3CN2C1)C)O)O)(C)O	3.91303158	""	COCONUT:(CNP0215991);KNApSAcK:(29193);Natural Products:(UNPD146386 UNPD60572 UNPD111015);SuperNatural:(SN00313659 SN00254002 SN00242579)	3178512	430.3319	1004.591318359375	12799_sirius_13806	13806
-8644	1	2	1	1	0.10123152029095948	-708.1389644849083	0.9994974874371859	23.444099476802577	C25H35N7O7	[M + H]+	OLDRYUUXDZSLCN	InChI=1S/C25H35N7O7/c1-3-12(2)21(25(38)39)32-24(37)18(10-20(28)34)31-23(36)17(30-22(35)15(26)9-19(27)33)8-13-11-29-16-7-5-4-6-14(13)16/h4-7,11-12,15,17-18,21,29H,3,8-10,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,30,35)(H,31,36)(H,32,37)(H,38,39)	2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid	CCC(C)C(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)N	-1.58988583	22658907;44462697;72199899	PubChem:(22658907 44462697 72199899);PubMed;PubChem class - bio and metabolites	16777282	546.2667	547.065	5405_sirius_5650	5650
-8645	1	1	1	1	0.1011745415870768	-948.5875885642923	0.9999999999999999	57.45039999005585	C40H49N3O6	[M + H]+	BGYZITBIQFTOOZ	InChI=1S/C40H49N3O6/c1-27(44)7-5-3-2-4-6-8-33(45)16-9-28-11-18-37(47)39(24-28)49-22-20-29-10-17-36(46)35(23-29)34(25-38(48)32-19-21-43-26-32)30-12-14-31(15-13-30)40(41)42/h6,8,10-15,17-19,21,23-24,26-27,34,40,44,46-48H,2-5,7,9,16,20,22,25,41-42H2,1H3/p-1	null	CC(CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)C(CC(=C3C=CN=C3)[O-])C4=CC=C(C=C4)C(N)N)O	6.55144501	""	COCONUT:(CNP0244566)	2097152	668.37047	825.2046484374999	10247_sirius_10980	10980
-8646	1	1	1	1	0.10116679041876143	-472.5511856813619	0.9924623115577889	101.76699236181345	C23H26ClN3O5	[M + H]+	GDGBMYKIIFNTOO	InChI=1S/C23H26ClN3O5/c1-23(2,21(29)26-22(30)25-15-27-11-13-31-14-12-27)32-19-9-5-17(6-10-19)20(28)16-3-7-18(24)8-4-16/h3-10H,11-15H2,1-2H3,(H2,25,26,29,30)	N-2-(p-(p''-Chlorobenzoyl)phenoxy)-2-methylpropionyl-N''-mmu	CC(C)(C(=O)NC(=O)NCN1CCOCC1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl	3.70000005	3054221	PubChem:(3054221);PubChem class - safety and toxic	67108866	460.16329	804.12875	9995_sirius_10705	10705
-8647	1	1	1	2	0.10112049918393073	-102.97265425945771	0.9844221105527641	17.203925733741414	C16H11N3O	[M + H]+	ZWLHNUOGIZYKHZ	InChI=1S/C16H11N3O/c1-10-14(8-13(9-17)16(20)19-10)11-4-5-15-12(7-11)3-2-6-18-15/h2-8H,1H3,(H,19,20)	6-methyl-2-oxo-5-quinolin-6-yl-1H-pyridine-3-carbonitrile	CC1=C(C=C(C(=O)N1)C#N)C2=CC3=C(C=C2)N=CC=C3	2.0	192341	MeSH:(192341);PubChem:(192341);PubMed	70	262.09767	341.85776120094135	2639_sirius_2718	2718
-8648	1	1	1	1	0.10103003873088605	-522.673037717327	0.9999999999999999	52.08034939109508	C32H38N2O6	[M + H]+	IMMMALLSYWTSAX	InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38)	null	CC(C)CC(=NCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	5.19999981	135638422;135742651;137238785	PubChem:(135638422 135742651 137238785);COCONUT:(CNP0332142)	2097154	547.28122	718.0875927734376	8871_sirius_9466	9466
-8649	1	7	1	2	0.10102622762352012	-357.02356456790017	0.016582914572864323	5.438865629735949	C25H24N4O4	[M + K]+	CNQOHTQEPNLYAH	InChI=1S/C25H24N4O4/c30-24(26-16-22-3-1-13-32-22)28-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)29-25(31)27-17-23-4-2-14-33-23/h1-14H,15-17H2,(H2,26,28,30)(H2,27,29,31)	Oprea1_358986	C1=COC(=C1)CNC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NCC4=CC=CO4	3.0	240062	PubChem class - safety and toxic;PubChem:(240062);PubMed	67108930	483.14221	704.3655078125	8574_sirius_9144	9144
-8650	1	6	1	8	0.10095115709245973	-330.2450543999487	0.03969849246231156	9.104470606793807	C24H31N5O3	[M + H]+	AAFNATCRUDPMHW	InChI=1S/C24H31N5O3/c1-32-21-8-5-17(6-9-21)13-27-23(30)10-7-20-15-28-24(31)22-12-19(16-29(20)22)26-14-18-4-2-3-11-25-18/h2-6,8-9,11,19-20,22,26H,7,10,12-16H2,1H3,(H,27,30)(H,28,31)	null	COC1=CC=C(C=C1)CNC(=O)CCC2CNC(=O)C3N2CC(C3)NCC4=CC=CC=N4	0.800000012	45360658	COCONUT:(CNP0027414 CNP0219010);PubChem:(45360658);SuperNatural:(SN00031756);ZINC bio:(ZINC35442267)	3153922	438.24959	359.205625	2872_sirius_2957	2957
-8651	1	1	1	1	0.10091579553411865	-216.55609594236586	0.9999999999999999	25.30742217982355	C15H19NO4	[M + Na]+	RPJMLWMATNCSIS	InChI=1S/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)	Cyclohexanecarboxylic acid, 2-[[(phenylmethoxy)carbonyl]amino]-	C1CCC(C(C1)C(=O)O)NC(=O)OCC2=CC=CC=C2	3.0	2733677;10826376;12512607;18599068;40481402;51341834	PubChem:(2733677 10826376 12512607 18599068 40481402 51341834);COCONUT:(CNP0162268)	2097154	300.12114	390.3873828125	3219_sirius_3315	3315
-8652	1	1	1	1	0.10084961500749937	-18.96992262378853	0.9999999999999999	56.50703334991083	C27H30O16	[M + Na]+	QWAZWXOCSOFIPS	InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2	Meloside L	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O	-1.70000005	9986192;13846903;21721999;44257934;44257936	COCONUT:(CNP0276160);HMDB:(29478);KNApSAcK:(6210);Natural Products:(UNPD46747);PubChem:(9986192 13846903 21721999 44257934 44257936);SuperNatural:(SN00305226);CHEBI:(131779);PubChem class - bio and metabolites;KEGG Mine	8609890362	633.14319	260.17875000000004	1445_sirius_1483	1483
-8653	1	1	2	2	0.10077095391701701	-103.57111381277656	0.9999999999999999	80.74964317812223	C14H18O	[M + H]+	FBMVYEDYYUAYIR	InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,5,9,12-14H,1-2,4,6-8H2	null	C=CC1CCC(=C)C2C1CC(=CC2)C=O	3.38508654	""	COCONUT:(CNP0281332);Natural Products:(UNPD182776);SuperNatural:(SN00290562)	3178496	203.14352	643.9975000000001	7367_sirius_7813	7813
-8654	1	1	1	1	0.1007497473613737	-210.1533823732047	0.9999999999999999	142.20774657294245	C14H12O3	[M + H]+	CJVPHJXVLKAKQF	InChI=1S/C14H12O3/c1-8-3-4-10(9(2)15)7-13-11(8)5-6-12(13)14(16)17/h3-7H,1-2H3,(H,16,17)	1-Azulenecarboxylic acid, 7-acetyl-4-methyl-	CC1=C2C=CC(=C2C=C(C=C1)C(=O)C)C(=O)O	2.5	71445185	COCONUT:(CNP0159778);Natural Products:(UNPD122912);PubChem:(71445185);SuperNatural:(SN00343743)	3178498	229.08596	632.80462890625	7106_sirius_7519	7519
-8655	1	1	1	1	0.10073890330673368	-203.37737106145246	0.9999999999999999	100.5361524334805	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.29021	871.455546875	10851_sirius_11623	11623
-8656	1	1	1	1	0.10069064624428879	-204.897752453052	0.9999999999999999	69.14054349325339	C15H17NO4	[M + Na]+	OPJGBIZKNKLMSX	InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3	Diacetoacetato-o-toluidide	CC1=CC=CC=C1N(C(=O)CC(=O)C)C(=O)CC(=O)C	1.10000002	99552	PubChem:(99552);NORMAN:(NS00036750)	262146	298.10556	505.5833238074649	4618_sirius_4805	4805
-8657	1	2	1	3	0.10058094735600503	-172.76598912655254	0.04221105527638191	30.73877485081515	C12H22N4O4	[M + Na]+	IBESLJAKWGLDDJ	InChI=1S/C12H22N4O4/c1-6(5-17)14-11(19)8(3)16-12(20)9(4)15-10(18)7(2)13/h5-9H,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,20)	null	CC(C=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N	-1.5	24771757	COCONUT:(CNP0213711);PubChem:(24771757);PubChem class - bio and metabolites	18874370	309.15315	502.405	4574_sirius_4754	4754
-8658	1	1	1	1	0.10056395405748043	-342.6909109016997	0.9999999999999999	51.799746583284836	C21H31NO3	[M + H]+	MHYQHWLKERVOMZ	InChI=1S/C21H31NO3/c1-24-19-11-10-17(13-20(19)25-2)21(23)18-9-6-12-22(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3	null	COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC	4.4000001	44629413	PubChem:(44629413);PubMed;CHEBI:(91664)	98	346.23786	804.2020880317689	9990_sirius_10697	10697
-8659	1	2	1	4	0.1005125967614947	-134.90823210306405	0.01407035175879397	7.457691834351759	C25H38O5	[M + H]+	ZMYMXBYZBJUFDF	InChI=1S/C25H38O5/c1-14(26)23-22(30-16(3)28)13-21-19-7-6-17-12-18(29-15(2)27)8-10-24(17,4)20(19)9-11-25(21,23)5/h17-23H,6-13H2,1-5H3	null	CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C	4.33815718	""	COCONUT:(CNP0378724);Natural Products:(UNPD131599);SuperNatural:(SN00380488)	3178496	419.2787	928.46	11704_sirius_12558	12558
-8660	1	1	1	1	0.10050716454629653	-233.44770917502132	0.9999999999999999	72.94989895810163	C22H21NO4	[M + H]+	WBUSHFBAANOAFU	InChI=1S/C22H21NO4/c1-16-8-13-20(21(14-16)25-2)26-15-22(24)23-17-9-11-19(12-10-17)27-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,23,24)	2-(2-methoxy-4-methylphenoxy)-N-(4-phenoxyphenyl)acetamide	CC1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC	4.69999981	2092503	PubChem:(2092503);PubChem class - safety and toxic	67108866	364.15504	583.1941796875001	6086_sirius_6415	6415
-8661	1	1	1	1	0.10045656988820853	-248.9371194620114	0.9999999999999999	86.27154752485139	C21H26N2O3	[M + H]+	DMGGBIBJSSKSGI	InChI=1S/C21H26N2O3/c1-25-19-9-7-18(8-10-19)20(15-17-5-3-2-4-6-17)22-21(24)16-23-11-13-26-14-12-23/h2-10,20H,11-16H2,1H3,(H,22,24)	N-(alpha-(p-Methoxyphenyl)phenethyl)-4-morpholineacetamide	COC1=CC=C(C=C1)C(CC2=CC=CC=C2)NC(=O)CN3CCOCC3	2.70000005	207037	PubChem:(207037);PubChem class - safety and toxic	67108866	355.20195	334.35001419067385	2548_sirius_2625	2625
-8662	1	1	1	1	0.10045583503357226	-326.26924100223255	0.9999999999999999	57.685584610960525	C29H30O7	[M + H]+	ONONBUNYLFASFU	InChI=1S/C29H30O7/c1-11(2)20-15-7-13(5)22(25(32)16(15)9-19(31)27(20)34)23-14(6)8-17-21(12(3)4)29(36)26(33)18(10-30)24(17)28(23)35/h7-12,31-36H,1-6H3	Mono-aldehyde gossypol	CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O)O)O)C(C)C	6.9000001	195071	MeSH:(195071);PubChem:(195071);PubMed;KEGG Mine	8589934662	491.20648	558.6725	5610_sirius_5884	5884
-8663	1	1	1	2	0.10043235302804923	-245.04019617661746	0.2748743718592965	10.35721684641873	C22H29NO3	[M + K]+	DQLOCJPJWKCPOE	InChI=1S/C22H29NO3/c1-3-4-5-6-7-8-17-26-21-15-11-19(12-16-21)23-22(24)18-9-13-20(25-2)14-10-18/h9-16H,3-8,17H2,1-2H3,(H,23,24)	4-methoxy-N-(4-octoxyphenyl)benzamide	CCCCCCCCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC	6.01838779	2753409	COCONUT:(CNP0044919);PubChem:(2753409);SuperNatural:(SN00136945);ZINC bio:(ZINC68568958)	3153922	394.17857	794.2112500000001	9898_sirius_10596	10596
-8664	1	1	1	1	0.10041198909127859	-457.4313447123743	0.9999999999999999	95.992793860536	C30H41NO4	[M + H]+	MURVJQSDIIPTEC	InChI=1S/C30H41NO4/c1-20(12-13-24-21(2)10-8-15-30(24,3)4)9-7-11-23(32)18-25-27-22(14-16-31(25)5)17-26-28(29(27)33-6)35-19-34-26/h7,9,11,17,25H,8,10,12-16,18-19H2,1-6H3	1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dien-2-one	CC1=C(C(CCC1)(C)C)CCC(=CC=CC(=O)CC2C3=C(C4=C(C=C3CCN2C)OCO4)OC)C	6.0999999	1773836;3722280;6352079;16396914;25425395;28636735;92970818;92970819;98135093;98135094	COCONUT:(CNP0367321);PubChem:(1773836 3722280 6352079 16396914 25425395 28636735 92970818 92970819 98135093 98135094);SuperNatural:(SN00099477 SN00094779 SN00099478 SN00094778);ZINC bio:(ZINC20111951 ZINC20111953)	3153922	480.31134	957.27	12154_sirius_13058	13058
-8665	1	3	1	4	0.10038255844455814	-413.4400870878633	0.178391959798995	43.650710741030714	C38H48O10	[M + K]+	XIBRUGXOAJNWGD	InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3	1-O-Deacetyl-1-O-tigloylohchinolide B	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(=O)OC5CC(C(=C5C4(C3OC(=O)C(=CC)C)C)C)C6=COC=C6)C)C)OC(=O)C	5.19999981	11181409	COCONUT:(CNP0269802);Natural Products:(UNPD142833);PubChem:(11181409);SuperNatural:(SN00385823);PubMed	3178562	703.28751	419.72125	3520_sirius_3635	3635
-8666	1	1	1	1	0.10034728153404451	-499.9230025412772	0.9999999999999999	66.67053089217326	C31H36N2O7	[M + H]+	WIWAJXWQEXVLAU	InChI=1S/C31H36N2O7/c1-36-25-13-18(14-26(37-2)29(25)38-3)30(34)40-24-10-9-17-16-33-12-11-20-19-7-5-6-8-22(19)32-28(20)23(33)15-21(17)27(24)31(35)39-4/h5-8,13-14,17,21,23-24,27,32H,9-12,15-16H2,1-4H3	trimethoxybenzoylyohimbine	COC1=CC(=CC(=C1OC)OC)C(=O)OC2CCC3CN4CCC5=C(C4CC3C2C(=O)OC)NC6=CC=CC=C56	4.78878689	10482617;70695221	MeSH:(10482617 70695221);PubChem:(10482617 70695221);PubMed	70	549.26012	620.329375	6824_sirius_7214	7214
-8667	1	2	1	1	0.10026667617025921	-510.56050914033574	0.9999999999999999	23.679692671092845	C32H38N2O7	[M + H]+	RWDYGPPLOFBEFT	InChI=1S/C32H38N2O7/c1-40-29-13-21(3-5-26(29)36)11-25(12-23-7-9-33-18-23)28(38)15-31(39)32(20-35,17-24-8-10-34-19-24)16-22-4-6-27(37)30(14-22)41-2/h3-10,13-14,18-19,25,28,33-38H,11-12,15-17,20H2,1-2H3	null	COC1=C(C=CC(=C1)CC(CC2=CNC=C2)C(CC(=O)C(CC3=CC(=C(C=C3)O)OC)(CC4=CNC=C4)CO)O)O	4.59924746	""	COCONUT:(CNP0089918)	2097152	563.27584	561.65890625	5678_sirius_5955	5955
-8668	1	1	2	2	0.10023993150316944	-89.6259394990499	0.9999999999999999	192.20674774942907	C21H22O5	[M + H]+	BUWQOPHMYRXMLL	InChI=1S/C21H22O5/c1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4/h5-14H,1-4H3	Ambcb5215686	COC1=C(C=C(C=C1)C=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	4.0	2272969;2272970;1381237;463904	NORMAN:(NS00009670);COCONUT:(CNP0192909);Natural Products:(UNPD189976);PubChem:(2272969 2272970 1381237 463904);SuperNatural:(SN00371542);PubMed	3440706	355.1541	616.7943750000001	6747_sirius_7130	7130
-8669	1	1	1	1	0.1001962157130783	-309.9775834255079	0.9999999999999999	73.54978147116019	C34H38O11	[M + Na]+	HCRDYSMLGNXTDO	InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3	Kadangustin C	CC1C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C=CC4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)C	4.69999981	24862692	COCONUT:(CNP0306067);KNApSAcK:(39512);Natural Products:(UNPD63198);PubChem:(24862692);SuperNatural:(SN00309130);PubMed	3178578	645.23269	843.3539062499999	10458_sirius_11201	11201
-8670	1	1	1	1	0.10016938418129685	-257.41719196245566	0.9999999999999999	118.02905811499912	C33H46O7	[M + H]+	ULRJIYSLHJKKKN	InChI=1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3	null	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6OC7C(=O)C7(C)C)C)O5)C)CO	4.9000001	10984509;10460326;101231929	COCONUT:(CNP0160438);Natural Products:(UNPD171948);PubChem:(10984509 10460326 101231929);SuperNatural:(SN00398280)	3178498	555.33223	888.705	11068_sirius_11853	11853
-8671	1	1	1	1	0.09995976771447275	-853.1305076167932	0.9974874371859296	64.32429274484892	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23912	252.97625	1353_sirius_1387	1387
-8672	1	2	1	3	0.09993311594991744	-178.86031322413461	0.29145728643216084	58.49667918033377	C19H31NO9	[M + H]+	NPSSJYRBJFIFPS	InChI=1S/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21)	Ambcb5808764	CC(C)CCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	0.800000012	2870421;7074957;7155081;7155082;7155083;7155084;24046509	COCONUT:(CNP0211743);PubChem:(2870421 7074957 7155081 7155082 7155083 7155084 24046509);SuperNatural:(SN00066384);ZINC bio:(ZINC04023562)	3153922	418.20822	220.47187499999998	1033_sirius_1062	1062
-8673	1	1	1	1	0.099905712998992	-431.7101852968797	0.9999999999999999	103.45255655254597	C31H43NO3	[M + H]+	UTIMESSLYFMSPO	InChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-23-34-30-20-15-28(16-21-30)24-32-29-18-13-27(14-19-29)17-22-31(33)35-25-26(3)5-2/h13-22,24,26H,4-12,23,25H2,1-3H3	2-Methylbutyl p-decyloxybenzylidene p-aminocinnamate	CCCCCCCCCCOC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)OCC(C)CC	9.69999981	536416;5363115;22831463;54371202	PubChem:(536416 5363115 22831463 54371202);PubChem class - safety and toxic	67108866	478.33178	946.54	11953_sirius_12833	12833
-8674	1	1	1	1	0.09986434052704864	-108.09380915455206	0.9999999999999999	29.592821550119176	C21H22O6	[M + Na]+	NZRNRGMIUWPDOW	InChI=1S/C21H22O6/c1-11(2)6-7-12-15(25-4)10-16-17(18(12)22)19(23)13-8-9-14(24-3)21(26-5)20(13)27-16/h6,8-10,22H,7H2,1-5H3	null	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC)C	4.35662365	""	COCONUT:(CNP0289767);KNApSAcK:(36433);Natural Products:(UNPD36394);SuperNatural:(SN00331568)	3178512	393.1315	619.0331249999999	6800_sirius_7189	7189
-8675	1	1	1	1	0.09981967215673733	-208.07522120144088	0.9984924623115577	53.45053718994052	C26H21NO7	[M + H]+	IVFMOWPVELYFAU	InChI=1S/C26H21NO7/c1-15-25(16-3-6-18(30-2)7-4-16)26(29)20-9-8-19(12-22(20)34-15)31-13-24(28)27-17-5-10-21-23(11-17)33-14-32-21/h3-12H,13-14H2,1-2H3,(H,27,28)	N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide	CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)OC	4.19999981	17590040	PubChem:(17590040);COCONUT:(CNP0350253)	2097154	460.13974	494.02875	4471_sirius_4640	4640
-8676	1	1	1	1	0.0998193929446151	-141.38007198938385	0.9999999999999999	96.37944686051678	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32607	1004.9680126953125	12800_sirius_13807	13807
-8677	1	1	1	1	0.09981470151529061	-66.14353495396557	0.9989949748743718	11.408972558994702	C13H24O9	[M + Na]+	VYMPNVIBXBAUDP	InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3	methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate	CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O	-2.0999999	5319679;14774600;90825502	COCONUT:(CNP0208497);Natural Products:(UNPD88825 UNPD61083);PubChem:(5319679 14774600 90825502);SuperNatural:(SN00243179 SN00160467 SN00344635);PubMed	3178562	347.13162	218.1825	993_sirius_1020	1020
-8678	1	1	1	2	0.09979644179984017	-303.5376238524009	0.9512562814070352	54.711451526745556	C11H14N4O4	[M + Na]+	XGVOZGLOQUHZBZ	InChI=1S/C11H14N4O4/c1-2-3-4-7-12-13-10-6-5-9(14(16)17)8-11(10)15(18)19/h5-8,13H,2-4H2,1H3	Valeraldehyde-2,4-DNPH	CCCCC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	3.29261756	345825;5362619;9601271	COCONUT:(CNP0409331);Natural Products:(UNPD184554);PubChem class - safety and toxic;PubChem:(345825 5362619 9601271);SuperNatural:(SN00224969)	70287362	289.0913	219.02738159179688	1013_sirius_1042	1042
-8679	1	1	1	2	0.09978495803997002	-302.8340311968596	0.5316582914572864	62.635040285675416	C13H24N6O4	[M + H]+	DMKWYMWNEKIPFC	InChI=1S/C13H24N6O4/c14-13(15)17-6-2-4-9(12(22)23)19-10(20)7-18-11(21)8-3-1-5-16-8/h8-9,16H,1-7H2,(H,18,21)(H,19,20)(H,22,23)(H4,14,15,17)	5-(diaminomethylideneamino)-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoic acid	C1CC(NC1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O	-1.73127544	18223552	PubChem:(18223552);COCONUT:(CNP0324468)	2097154	329.1941	268.2875	1573_sirius_1614	1614
-8680	1	1	1	1	0.09973694003459772	-374.10329348589767	0.993467336683417	62.86136130772251	C32H42O10	[M + H]+	OSAMDUBSFYKLEH	InChI=1S/C32H42O10/c1-15-20(19-8-9-37-13-19)10-21-26(15)32(7)22(11-25(36)42-21)31(6)24(40-17(3)34)12-23(39-16(2)33)30(5)14-38-27(28(30)31)29(32)41-18(4)35/h8-9,13,20-25,27-29,36H,10-12,14H2,1-7H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)O	2.5999999	101425546	COCONUT:(CNP0214120);Natural Products:(UNPD60006 UNPD10164 UNPD183535);PubChem:(101425546);SuperNatural:(SN00365895 SN00282954 SN00244237)	3178498	587.28787	714.5237500000001	8811_sirius_9401	9401
-8681	1	1	1	1	0.09973657149601532	-506.24276248298133	0.9999999999999999	79.17671402062308	C31H43NO5	[M + H]+	SIVNPBIWWXXOEF	InChI=1S/C31H43NO5/c1-23(33)22-32-27-10-6-9-25(19-27)8-5-4-7-24-15-17-31(35,18-16-24)21-28(34)13-11-26-12-14-29(36-2)30(20-26)37-3/h6,9-10,12,14-15,17,19-20,23-24,32-33,35H,4-5,7-8,11,13,16,18,21-22H2,1-3H3	null	CC(CNC1=CC=CC(=C1)CCCCC2CCC(C=C2)(CC(=O)CCC3=CC(=C(C=C3)OC)OC)O)O	6.2552681	""	COCONUT:(CNP0198434);SuperNatural:(SN00174951)	3145728	510.32201	943.3542968749999	11905_sirius_12781	12781
-8682	1	1	1	1	0.0997174648174088	-656.1696019669106	0.0	47.41253104648875	C18H28N8O5	[M + H]+	GNMYYZKXLUDIIE	InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H7,19,21,22,23,24,27,28,29,30)/p+1	null	CC(CC[N+](=C(N)N)C)C(C(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N	-5.0	91820051;91820052	PubChem:(91820051 91820052);PubChem class - bio and metabolites	16777218	437.22655	686.981875	8231_sirius_8771	8771
-8683	1	2	1	2	0.09967457253409018	-261.93004563239055	0.0407035175879397	17.41189481709298	C19H21N5O5	[M + H]+	UCOUCQHUBMZZFN	InChI=1S/C19H21N5O5/c1-22-17-15(18(26)23(2)19(22)27)24(11-21-17)9-8-14(25)20-10-12-6-5-7-13(28-3)16(12)29-4/h5-7,10-11H,8-9H2,1-4H3	N-[(2,3-dimethoxyphenyl)methylidene]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)N=CC3=C(C(=CC=C3)OC)OC	1.23215425	1426858;3349506	PubChem:(1426858 3349506);COCONUT:(CNP0196699)	2097154	400.1608	218.5275	996_sirius_1023	1023
-8684	1	1	1	1	0.09966174359505096	-428.8946220428451	0.9999999999999999	89.21480216229307	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32261	753.9789054489136	9422_sirius_10076	10076
-8685	1	2	1	1	0.09960417970324124	-727.7851641410168	0.9994974874371859	71.93617667433209	C33H36N2O8	[M + H]+	KYEMUXNUJOIVOI	InChI=1S/C33H36N2O8/c1-40-18-30-34-8-10-35(30)9-7-19-13-21-14-22(37)4-5-23(21)32-29(42-12-11-36)17-27-24(31(19)32)16-26(39)33(43-27)20-3-6-25(38)28(15-20)41-2/h3-6,8,10,14-15,17,19,26,33,36-39H,7,9,11-13,16,18H2,1-2H3	null	COCC1=NC=CN1CCC2CC3=C(C=CC(=C3)O)C4=C(C=C5C(=C24)CC(C(O5)C6=CC(=C(C=C6)O)OC)O)OCCO	4.37726021	""	COCONUT:(CNP0008404 CNP0090111)	2097152	589.25598	609.5275	6607_sirius_6975	6975
-8686	1	1	2	2	0.09959744880170608	-63.77628904740346	0.9999999999999999	225.8545700045476	C15H20O3	[M + H]+	KOZHGHBBKHOGEC	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,12-14,16H,2-4,6-8H2,1H3	null	CC1=CCCC(=C)C(CC2C(C1)OC(=O)C2=C)O	1.89999998	57335327;101324836	COCONUT:(CNP0112166);KNApSAcK:(12384);Natural Products:(UNPD144668 UNPD39704 UNPD226001);PubChem:(57335327 101324836);SuperNatural:(SN00303706 SN00280977)	3178514	249.14899	583.53375	6089_sirius_6418	6418
-8687	1	1	2	2	0.09955434003899367	-185.28247232816682	0.9999999999999999	155.40292669868606	C23H32O9	[M + H]+	CPTQKVROSNDWKU	InChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3	null	CC(=CC(CC(=CCOC(=O)C)COC(=O)C)OC(=O)C)CC(C=C(C)C=O)OC(=O)C	2.36156726	""	COCONUT:(CNP0143107);KNApSAcK:(11376);Natural Products:(UNPD56540);SuperNatural:(SN00340053)	3178512	453.21245	864.1475	10763_sirius_11532	11532
-8688	1	1	1	1	0.0995069222747525	-414.96868317628383	0.9999999999999999	58.20057017039803	C29H33NO7	[M + H]+	QGCSPPKMXOJFEM	InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3	null	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCC4C5=CC(=C(C=C5CCN4)O)OC	3.5	102113527;102113528;102113529;102113530	PubChem:(102113527 102113528 102113529 102113530);COCONUT:(CNP0076236)	2097154	508.23357	554.9276562499999	5576_sirius_5848	5848
-8689	1	1	1	1	0.09942154927596086	-498.12414812531364	0.9999999999999999	72.86904676060294	C34H42N2O6	[M + H3N + H]+	MYKURCFTIZBVPS	InChI=1S/C34H42N2O6/c1-6-21-20-35-11-9-22-16-30(38-2)32(40-4)18-25(22)27(35)14-24(21)15-28-26-19-33(41-5)31(39-3)17-23(26)10-12-36(28)34(37)29-8-7-13-42-29/h7-8,13,16-19,21,24,27-28H,6,9-12,14-15,20H2,1-5H3	[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6=CC=CO6)OC)OC)OC)OC	5.69999981	1774306;1774307;3834467;6352136;95050007;95050008;99843564;124835926	COCONUT:(CNP0065118 CNP0338302);PubChem:(1774306 1774307 3834467 6352136 95050007 95050008 99843564 124835926);SuperNatural:(SN00105382 SN00105381);PubMed;ZINC bio:(ZINC64373444 ZINC64373446)	3153986	592.33917	679.949375	8108_sirius_8626	8626
-8690	1	1	1	1	0.09941859817889749	-63.03299419627029	0.9999999999999999	249.23357326712133	C15H20O3	[M + H]+	SOMYKWKWRPHTMC	InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10,12-13,16H,1,4-7H2,2-3H3	null	CC1=C2CC3C(CC2(CCC1O)C)OC(=O)C3=C	2.59745383	""	COCONUT:(CNP0217708);KNApSAcK:(21101);Natural Products:(UNPD89856);SuperNatural:(SN00275320)	3178512	249.14893	434.3127131509781	3656_sirius_3774	3774
-8691	1	1	1	1	0.09940027548566205	-207.07494525041528	0.9999999999999999	31.208097624398473	C15H17NO3	[M + Na]+	BMEJSSRLGVPEHW	InChI=1S/C15H17NO3/c1-10-7-12(8-15(17)18)11(2)16(10)13-5-4-6-14(9-13)19-3/h4-7,9H,8H2,1-3H3,(H,17,18)	2,5-Dimethyl-1-(3-methoxyphenyl)-1H-pyrrole-3-acetic acid	CC1=CC(=C(N1C2=CC(=CC=C2)OC)C)CC(=O)O	2.5999999	206060	PubChem:(206060);PubChem class - safety and toxic	67108866	282.11062	448.596328125	3877_sirius_4003	4003
-8692	1	2	1	2	0.09939653633723955	-274.66246374807673	0.7778894472361809	27.223625865797402	C28H58O8	[M + H3N + H]+	JEKWNQSRRXIGSA	InChI=1S/C28H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-23-34-25-27-36-28-26-35-24-22-33-20-18-31-16-14-29/h29H,2-28H2,1H3	Tetradecylheptaethoxylate	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	4.90812492	218033	PubChem class - safety and toxic;PubChem:(218033);PubMed	67108930	540.44739	961.3230560302734	12218_sirius_13133	13133
-8693	1	1	1	1	0.09931892973662326	-196.266336700411	0.9999999999999999	26.177402551663285	C16H21NO3	[M + Na]+	TYZXWNYMZXLYSH	InChI=1S/C16H21NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,18)(H,19,20)	N-(cyclohexylcarbonyl)phenylalanine	C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	3.12548995	971932;971933;2957649;100950930	COCONUT:(CNP0397435);PubChem:(971932 971933 2957649 100950930);PubMed	2097218	298.14211	507.54125	4634_sirius_4821	4821
-8694	1	1	1	3	0.09925036641716975	-434.49601766622015	0.8889447236180904	37.578636475163336	C31H33NO8	[M + H]+	KWLYSOSNSOCWOB	InChI=1S/C31H33NO8/c1-32(31(33)20-15-25(36-4)29-27(16-20)39-11-12-40-29)10-9-19-14-26(37-5)30(38-6)28-21(19)8-7-18-13-23(34-2)24(35-3)17-22(18)28/h7-8,13-17H,9-12H2,1-6H3	null	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)C(=O)C4=CC5=C(C(=C4)OC)OCCO5	5.4000001	121541351	PubChem:(121541351);COCONUT:(CNP0145864)	2097154	548.22916	585.868203125	6137_sirius_6469	6469
-8695	1	1	1	1	0.09917397352895221	-223.33113985637533	0.9999999999999999	58.260405214302494	C20H25NO4	[M + H]+	MANISRXYSXBZRU	InChI=1S/C20H25NO4/c1-23-17-8-4-15(5-9-17)12-13-21-20(22)11-7-16-6-10-18(24-2)19(14-16)25-3/h4-6,8-10,14H,7,11-13H2,1-3H3,(H,21,22)	null	COC1=CC=C(C=C1)CCNC(=O)CCC2=CC(=C(C=C2)OC)OC	3.29999995	28956905	COCONUT:(CNP0145316);Natural Products:(UNPD29750);PubChem:(28956905)	2129922	344.18597	620.51	6825_sirius_7215	7215
-8696	1	1	1	1	0.09902707790291837	-405.10688955111544	0.9999999999999999	71.24695485038275	C39H44N2O7	[M + H]+	ORQOLFLDDACXMD	InChI=1S/C39H44N2O7/c1-40-16-14-25-22-33(44-5)37-38(46-7)34(25)28(40)18-23-8-11-27(12-9-23)47-31-20-24(10-13-30(31)42-3)19-29-35-26(15-17-41(29)2)21-32(43-4)36(45-6)39(35)48-37/h8-13,20-22,28-29H,14-19H2,1-7H3	null	CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC)OC	7.62626934	""	COCONUT:(CNP0279084);Natural Products:(UNPD149495);SuperNatural:(SN00235944)	3178496	653.32294	680.4675	8126_sirius_8644	8644
-8697	1	2	1	4	0.09895576601595339	-329.23297446408367	0.09045226130653268	104.27162731541047	C15H23N5O2S	[M + Na]+	GSGVDKOCBKBMGG	InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)	Tocris-2001	CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3	5.19999981	6604928	COCONUT:(CNP0079870);PubChem:(6604928);CHEBI:(93326);MeSH:(6604928);PubChem class - safety and toxic;PubMed	69206118	360.14625	583.6200000000001	6093_sirius_6422	6422
-8698	1	1	1	1	0.09892318450182534	-450.4806533884981	0.9999999999999999	14.334184494857372	C36H55NO	[M + H]+	LIWLNTGCTKOWBJ	InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3	null	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)N)C)C)C)C)C)C	12.1000004	90657905	PubChem:(90657905);PubMed;Biocyc:(CPD-15202)	2114	518.43635	862.7781738281251	10751_sirius_11520	11520
-8699	1	1	1	3	0.09885171394669509	-175.43276832119145	0.5341708542713568	43.04210506105255	C17H9NO4	[M + H]+	ALNCSCLTBCGURW	InChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)16(20)15-13-8(3-4-18-15)5-12-17(14(10)13)22-7-21-12/h1-6,19H,7H2	null	C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=C3C=CC(=C5)O	3.0	135985965	COCONUT:(CNP0322124);KNApSAcK:(25992);Natural Products:(UNPD83708);PubChem:(135985965);SuperNatural:(SN00257832);KEGG Mine	8593113106	292.06109	496.57873046875	4514_sirius_4687	4687
-8700	1	1	1	1	0.09883465391500115	-134.25748377954022	0.9999999999999999	40.29702002036761	C21H24O6	[M + Na]+	LBTVHXHERHESKG	InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3	Sabiwhite	COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O	2.79999995	124072;71752447;130404459	HMDB:(5789);SuperNatural:(SN00155484);ZINC bio:(ZINC04649679);additional;MeSH:(124072);PubMed;NORMAN:(NS00003846);COCONUT:(CNP0288229);Natural Products:(UNPD142518);PubChem:(124072 71752447 130404459);CHEBI:(67263);PubChem class - bio and metabolites;EcoCyc Mine;Training Set;KEGG Mine	25790570606	395.147	611.007017211914	6641_sirius_7011	7011
-8701	1	1	1	1	0.09880631197849776	-347.05706282535164	0.9999999999999999	58.01364549021705	C37H55NO8	[M + H]+	MITPLSHAJWSNBW	InChI=1S/C37H55NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40-43H,7-10,12-19H2,1-5H3	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C(N3)O)O)(C)O	3.36899614	""	COCONUT:(CNP0411106)	2097152	642.40096	974.01	12394_sirius_13324	13324
-8702	1	1	1	1	0.09875228580672467	-238.65425364155524	0.0	69.05789121602736	C16H23NO3S	[M + H]+	PISCFNDSARITBO	InChI=1S/C16H23NO3S/c1-11(2)8-14(16(19)20)17-15(18)13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)	ACMC-20ldfg	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)CS	2.91674852	133576;9995488;18597544;44295531;44458316;87903359	MeSH:(133576);PubChem:(133576 9995488 18597544 44295531 44458316 87903359);PubMed	70	310.14794	233.79337890624998	1156_sirius_1187	1187
-8703	1	1	1	1	0.09874967620485825	-498.5054943942909	0.9999999999999999	57.513622276641556	C35H52N2O5	[M + H]+	DQWPALMRTKSBCK	InChI=1S/C35H52N2O5/c1-21(32(2,3)11-13-37-14-12-36-20-37)15-28(38)23-8-6-7-22-16-25-26(35(42)10-9-24(23)34(22,35)5)17-29(39)27-18-30(40)31(41)19-33(25,27)4/h12,14,17,20,22-25,27-28,30-31,38,40-42H,1,6-11,13,15-16,18-19H2,2-5H3	null	CC12CC(C(CC1C(=O)C=C3C2CC4CCCC(C5C4(C3(CC5)O)C)C(CC(=C)C(C)(C)CCN6C=CN=C6)O)O)O	4.90658951	""	COCONUT:(CNP0418663)	2097152	581.39582	941.24359375	11884_sirius_12760	12760
-8704	1	1	1	1	0.09867618330681933	-170.0081486604057	0.9999999999999999	71.7736304717557	C21H39NO2	[M + H]+	NNBNVJGHIBGDAW	InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3	Octadecyl cyanoacetate	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	7.62710094	3018289	PubChem:(3018289);NORMAN:(NS00061890)	262146	338.30583	790.8663049316406	9864_sirius_10560	10560
-8705	1	1	1	1	0.09861490776755681	-244.75430433245853	0.9994974874371858	62.873631909939434	C28H54O9	[M + H3N + H]+	BZEKMHLUMPXWCA	InChI=1S/C28H54O9/c1-5-9-11-25(7-3)27(29)36-23-21-34-19-17-32-15-13-31-14-16-33-18-20-35-22-24-37-28(30)26(8-4)12-10-6-2/h25-26H,5-24H2,1-4H3	null	CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC	4.9000001	88283852	PubChem:(88283852);NORMAN:(NS00017707)	262146	552.41159	672.124375	7919_sirius_8412	8412
-8706	1	2	1	2	0.0985539805883111	-487.2971094757634	0.8597989949748743	34.15598797804908	C37H47N3O7	[M + H]+	QRTAICOFOHHOKD	InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)	Benzyl 9-benzyl-6-((benzyloxy)methyl)-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oate	CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)OC(C)(C)C	6.0999999	382711	PubChem:(382711);COCONUT:(CNP0100758)	2097154	646.34961	700.5476904296875	8461_sirius_9020	9020
-8707	1	1	2	3	0.09855212128232808	-510.96601215504836	0.9999999999999999	28.710326085538252	C32H36N2O9	[M + H]+	YJGFOEMLJCZCLE	InChI=1S/C32H36N2O9/c1-41-30-25(36)20(22-23(27(30)38)29-31(43-32(22)40)28(39)26(37)21(17-35)42-29)16-33-12-14-34(15-13-33)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21,24,26,28-29,31,35-39H,12-17H2,1H3	null	COC1=C(C(=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)O	1.89999998	71754313;90489199;99804763;99804764;99804765;133142004;135637626	COCONUT:(CNP0169902);PubChem:(71754313 90489199 99804763 99804764 99804765 133142004 135637626);SuperNatural:(SN00114118);ZINC bio:(ZINC79193178)	3153922	593.25024	526.5500000000001	4980_sirius_5190	5190
-8708	1	1	3	3	0.09854861021752344	-16.333145396221564	0.9999999999999999	84.4798777893405	C12H22O11	[M - H4O2 + H]+	DKXNBNKWCZZMJT	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2	Galabiose	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O	-5.0	121941;128037;181526;303614;3037558;493593;6857391;20056755;21120113;21123108;21123109;23657858;24751717;50987233;57358734;53393680;57519464;71771811;88101068;88692395;87962983;92024243;92024244;92222678;92222679;92222680;92223571;90473893;91696346;101103826;101289693;121434384;121434396;125508879;124918766;124918767;124918768;124918769;133109111;129629370;129691146;131706278;134690646;134834577;135056408;135328609	SuperNatural:(SN00385602 SN00250897 SN00287082 SN00365213 SN00321361);ZINC bio:(ZINC04536504 ZINC04536513 ZINC04536515 ZINC04556764 ZINC13541008 ZINC15657699);additional;HSDB:(63-42-3);MeSH:(121941 128037 21120113 21123109);PubMed;NORMAN:(NS00043426);COCONUT:(CNP0234169);Natural Products:(UNPD25223 UNPD67439 UNPD178708 UNPD130294 UNPD21522 UNPD155611);PubChem:(121941 128037 181526 303614 3037558 493593 6857391 20056755 21120113 21123108 21123109 23657858 24751717 50987233 57358734 53393680 57519464 71771811 88101068 88692395 87962983 92024243 92024244 92222678 92222679 92222680 92223571 90473893 91696346 101103826 101289693 121434384 121434396 125508879 124918766 124918767 124918768 124918769 133109111 129629370 129691146 131706278 134690646 134834577 135056408 135328609);YMDB Mine;CHEBI:(47938 47939 16432);EcoCyc Mine;PubChem class - safety and toxic;KEGG Mine	60200624742	307.10289	346.63750000000005	2704_sirius_2784	2784
-8709	1	1	1	1	0.09854567975712626	-714.2392976974074	0.9999999999999999	52.35773284231966	C27H37N5O7	[M + H]+	GREWKWJMNUPOMH	InChI=1S/C27H37N5O7/c1-30(2)14-15-31(3)23-24(33)22(21-16-38-25(23)39-21)32(26(34)28-17-6-10-19(36-4)11-7-17)27(35)29-18-8-12-20(37-5)13-9-18/h6-13,21-25,33H,14-16H2,1-5H3,(H,28,34)(H,29,35)	null	CN(C)CCN(C)C1C(C(C2COC1O2)N(C(=O)NC3=CC=C(C=C3)OC)C(=O)NC4=CC=C(C=C4)OC)O	2.4000001	45360547	PubChem:(45360547);COCONUT:(CNP0004273)	2097154	544.27743	273.3224609375	1653_sirius_1695	1695
-8710	1	1	1	1	0.09843886260270825	-618.8407232528194	0.9999999999999999	102.23903433741498	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31619	982.1337759399414	12495_sirius_13448	13448
-8711	1	1	1	1	0.09839666549729892	-175.83752436401065	0.9999999999999999	101.3679078470741	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.08633	541.92	5323_sirius_5562	5562
-8712	1	1	1	1	0.09836204166122393	-250.74502265650693	0.9999999999999999	115.13715700670797	C20H23NO4	[M + H]+	AIMIUKXZGWNRJP	InChI=1S/C20H23NO4/c1-23-17-6-4-14(11-19(17)24-2)7-9-21-20(22)13-15-3-5-16-8-10-25-18(16)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22)	null	COC1=C(C=C(C=C1)CCNC(=O)CC2=CC3=C(CCO3)C=C2)OC	3.0	71755346	COCONUT:(CNP0294978);PubChem:(71755346);SuperNatural:(SN00116277)	3145730	342.17064	674.084453125	7979_sirius_8483	8483
-8713	1	1	1	1	0.09832626868870872	-530.2491771439755	0.9999999999999999	74.92488581914131	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31204	702.075625	8490_sirius_9051	9051
-8714	1	1	1	1	0.0982988759382916	-257.63073666101764	0.9999999999999999	52.35783998809384	C21H25NO3	[M + Na]+	ZYQRHUNKVJQGPR	InChI=1S/C21H25NO3/c1-25-19-12-8-9-17(15-19)16-22-21(24)14-7-3-6-13-20(23)18-10-4-2-5-11-18/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(H,22,24)	null	COC1=CC=CC(=C1)CNC(=O)CCCCCC(=O)C2=CC=CC=C2	3.5	71770427	COCONUT:(CNP0079236);PubChem:(71770427);PubMed	2097218	362.1728	730.2431045464873	9061_sirius_9679	9679
-8715	1	4	1	1	0.09828698991224318	-769.8821929259517	0.9999999999999999	70.24325588503987	C35H33NO6	[M + H]+	PVTAADCIMIMSFN	InChI=1S/C35H33NO6/c1-21-26(14-15-29(37)36-18-16-35(17-19-36,34(39)40)25-12-8-5-9-13-25)33(38)42-31-22(2)32-28(20-27(21)31)30(23(3)41-32)24-10-6-4-7-11-24/h4-13,20H,14-19H2,1-3H3,(H,39,40)	4-phenyl-1-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]piperidine-4-carboxylic acid	CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)C4=CC=CC=C4)C)CCC(=O)N5CCC(CC5)(C6=CC=CC=C6)C(=O)O	5.80000019	3726748	COCONUT:(CNP0067351 CNP0128423);PubChem:(3726748);SuperNatural:(SN00108450);ZINC bio:(ZINC70691885)	3153922	564.23864	872.87	10871_sirius_11643	11643
-8716	1	1	1	1	0.09818765509521976	-130.0992617654529	0.9999999999999999	83.14064677314468	C15H16O2	[M + H]+	MIFGCULLADMRTF	InChI=1S/C15H16O2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8,16-17H,9H2,1-2H3	4,4''-Methylenebis(o-cresol)	CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)O)C)O	3.9000001	11160528	PubChem class - safety and toxic;PubChem:(11160528);PubMed	67108930	229.12261	697.3861328125	8404_sirius_8961	8961
-8717	1	1	1	1	0.0981603634232488	-267.1614296276578	0.9984924623115576	39.596692187582164	C21H25NO10	[M + Na]+	QGZABFFHLXRLGE	InChI=1S/C21H25NO10/c22-7-6-11-13(30-21-18(28)17(27)16(26)14(9-23)31-21)8-12(24)15(25)19(11)32-20(29)10-4-2-1-3-5-10/h1-6,12-19,21,23-28H,8-9H2	null	C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)OC(=O)C3=CC=CC=C3)O)O	-2.0999999	101670834	PubChem:(101670834);COCONUT:(CNP0193860)	2097154	474.13782	218.7574173003435	1003_sirius_1031	1031
-8718	1	1	1	1	0.09814172662202425	-650.5955818853269	0.9999999999999999	15.654957716880569	C31H36N2O9	[M + K]+	PKTCQEZUQPTLQY	InChI=1S/C31H36N2O9/c1-36-19-14-21-20(39-15-40-21)12-17(19)23-25(30(34)32-8-4-5-9-32)24(26(23)31(35)33-10-6-7-11-33)18-13-22-28(42-16-41-22)29(38-3)27(18)37-2/h12-14,23-26H,4-11,15-16H2,1-3H3	null	COC1=CC2=C(C=C1C3C(C(C3C(=O)N4CCCC4)C5=CC6=C(C(=C5OC)OC)OCO6)C(=O)N7CCCC7)OCO2	3.82456613	""	COCONUT:(CNP0176322);Natural Products:(UNPD34968);SuperNatural:(SN00254756)	3178496	619.20569	580.2508593749999	6035_sirius_6359	6359
-8719	1	1	1	1	0.0981380906810559	-230.57640511686432	0.9999999999999999	70.16319909943405	C18H21NO2	[M + H]+	KKZVFODAEIXMLP	InChI=1S/C18H21NO2/c1-2-4-18(5-3-1)21-15-17-8-6-16(7-9-17)14-19-10-12-20-13-11-19/h1-9H,10-15H2	4-(p-Phenoxymethylbenzyl)morpholine	C1COCCN1CC2=CC=C(C=C2)COC3=CC=CC=C3	2.98686886	209336	COCONUT:(CNP0060499);PubChem class - safety and toxic;PubChem:(209336);SuperNatural:(SN00134977);ZINC bio:(ZINC31561892)	70262786	284.16512	557.0487499999999	5595_sirius_5867	5867
-8720	1	1	1	1	0.09810377711244578	-276.7186183315637	0.9999999999999999	78.40074503474804	C16H10N2O6	[M + H]+	FSCDNNJLCIKUHL	InChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2	Oprea1_150896	C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]	2.20000005	786265	PubChem:(786265);CHEBI:(75058)	34	327.06183	226.14436927795413	1076_sirius_1106	1106
-8721	1	1	1	1	0.09802719195946327	-273.77849366397083	0.9999999999999999	142.22521560946032	C21H23NO5	[M + H]+	ALMMCXXVSJOUML	InChI=1S/C21H23NO5/c23-19(14-24-16-9-5-2-6-10-16)22-17-12-26-21-18(13-27-20(17)21)25-11-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2,(H,22,23)	null	C1C(C2C(O1)C(CO2)OCC3=CC=CC=C3)NC(=O)COC4=CC=CC=C4	2.0999999	40481376	COCONUT:(CNP0269970);PubChem:(40481376);SuperNatural:(SN00010297);ZINC bio:(ZINC04260417)	3153922	370.16573	572.9275	5845_sirius_6139	6139
-8722	1	1	1	1	0.09801341427378608	-110.7434337276261	0.9999999999999999	127.05541669644364	C22H24O6	[M + H]+	NZWRYANDYKYMPU	InChI=1S/C22H24O6/c1-11-5-13-7-17-21(28-10-26-17)22(24-4)19(13)18(12(11)2)14-6-15(23-3)20-16(8-14)25-9-27-20/h6-8,11-12,18H,5,9-10H2,1-4H3	null	CC1CC2=CC3=C(C(=C2C(C1C)C4=CC5=C(C(=C4)OC)OCO5)OC)OCO3	4.80000019	102480442	COCONUT:(CNP0305984);Natural Products:(UNPD6309);PubChem:(102480442);SuperNatural:(SN00345962)	3178498	385.16521	591.23	6272_sirius_6613	6613
-8723	1	1	3	3	0.09800495049374627	-108.7866394112878	0.9999999999999999	82.91353823765776	C16H26O6	[M - H4O2 + H]+	YEEGFLYPGSPSIV	InChI=1S/C16H26O6/c17-13(9-3-5-11-15(19)20)7-1-2-8-14(18)10-4-6-12-16(21)22/h1-12H2,(H,19,20)(H,21,22)	null	C(CCC(=O)CCCCC(=O)O)CC(=O)CCCCC(=O)O	2.3434186	""	COCONUT:(CNP0327168);Natural Products:(UNPD9042)	2129920	279.15964	306.64375	2172_sirius_2229	2229
-8724	1	1	1	1	0.09800071987772953	-102.23203990873712	0.9999999999999999	77.8174969887935	C15H18O5	[M + H]+	WFYBOEGIJBIGPA	InChI=1S/C15H18O5/c1-7-4-5-10(16)8(2)6-11-12(14(18)13(7)17)9(3)15(19)20-11/h6,10-12,14,16,18H,1,3-5H2,2H3	null	CC1=CC2C(C(C(=O)C(=C)CCC1O)O)C(=C)C(=O)O2	0.5	10869605	COCONUT:(CNP0296921);KNApSAcK:(44742);Natural Products:(UNPD52551);PubChem:(10869605);SuperNatural:(SN00233732)	3178514	279.12328	285.26	1808_sirius_1856	1856
-8725	1	2	1	1	0.09790072277600735	-341.3868489032857	0.9999999999999999	17.915873464368758	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.23149	647.5928515625001	7428_sirius_7877	7877
-8726	1	1	1	1	0.09787759181894093	-550.8046442852794	0.9999999999999999	42.31333131180085	C35H45N3O7	[M + H]+	JZKIDLNRYBZYCZ	InChI=1S/C35H45N3O7/c1-20(2)19-37-35-36-14-13-25(38-35)16-24-17-29-22-8-11-27(40)18-26(39)10-7-21-9-12-30(41)32(44-3)28(21)6-4-5-23(15-22)31(42)33(29)45-34(24)43/h9,12,15,20,24-25,27,34,40-43H,5,7-8,10-11,13-14,16-19H2,1-3H3,(H2,36,37,38)	null	CC(C)CNC1=NCCC(N1)CC2CC3=C(C(=C4CC#CC5=C(CCC(=O)CC(CCC3=C4)O)C=CC(=C5OC)O)O)OC2O	5.56502533	""	COCONUT:(CNP0057566 CNP0139500)	2097152	620.33369	748.056875	9340_sirius_9983	9983
-8727	1	1	1	1	0.09783371159463132	-116.6072175221049	0.9999999999999999	23.252393757359393	C13H14O9	[M + Na]+	JSCWDKKMLIQCMR	InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)	Salicylic Glucuronide	C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	-0.5	3084023;15768273;17757238;46782909;50990058;53971756;71772310;90144416;126969019	COCONUT:(CNP0296917);HMDB:(10313 126557);PubChem:(3084023 15768273 17757238 46782909 50990058 53971756 71772310 90144416 126969019);SuperNatural:(SN00220056);CHEBI:(73961);ZINC bio:(ZINC13829478);additional;PubChem class - bio and metabolites;MeSH:(3084023);Training Set;PubMed	20471918	337.05355	271.9054571533203	1618_sirius_1659	1659
-8728	1	1	1	1	0.09776569460949291	-572.006651072596	0.9999999999999999	37.85030848541909	C33H41N3O7	[M + H]+	QRUDUAFEDJKRRX	InChI=1S/C33H41N3O7/c1-42-29-24-6-4-5-21-15-20(8-11-23(38)16-22(37)10-7-19(24)9-12-27(29)39)25-17-26(31(41)43-30(25)28(21)40)33(13-2-3-14-33)18-36-32(34)35/h9,12,15,23,26,31,38-41H,2-3,5,7-8,10-11,13-14,16-18H2,1H3,(H4,34,35,36)	null	COC1=C(C=CC2=C1C#CCC3=C(C4=C(CC(C(O4)O)C5(CCCC5)CN=C(N)N)C(=C3)CCC(CC(=O)CC2)O)O)O	4.74443102	""	COCONUT:(CNP0188042 CNP0397689)	2097152	592.30274	606.62	6527_sirius_6886	6886
-8729	1	1	1	1	0.0977566645637175	-262.5282221113423	0.9999999999999999	50.951885244271715	C29H28O7	[M + H3N + H]+	SVQMNDKDWKIRAF	InChI=1S/C29H28O7/c1-17(2)15-35-21-10-6-18(7-11-21)23(14-26(32)34-3)27-25(31)13-12-22-28(33)24(16-36-29(22)27)19-4-8-20(30)9-5-19/h4-13,16-17,23,30-31H,14-15H2,1-3H3	null	CC(C)COC1=CC=C(C=C1)C(CC(=O)OC)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O	5.30000019	71826701;97424436;97424437	PubChem:(71826701 97424436 97424437);COCONUT:(CNP0401973)	2097154	506.21793	726.7140625000001	9025_sirius_9640	9640
-8730	1	1	1	1	0.09769382346591705	-137.2602927486994	0.9999999999999999	32.2846607485676	C20H24O6	[M + Na]+	DUESHOUIPOUGCU	InChI=1S/C20H24O6/c1-21-15-9-13(10-16(22-2)19(15)25-5)7-8-14-11-17(23-3)20(26-6)18(12-14)24-4/h7-12H,1-6H3	E-3,4,5,3'',4'',5''-Hexamethoxystilbene	COC1=CC(=CC(=C1OC)OC)C=CC2=CC(=C(C(=C2)OC)OC)OC	4.0	632299;5379426;95479532	MeSH:(632299 5379426);PubChem:(632299 5379426 95479532);PubMed	70	383.14718	454.491875	3953_sirius_4086	4086
-8731	1	1	1	1	0.09765699814421801	-515.5627048343691	0.9999999999999999	33.438276192448875	C33H41N3O7	[M + H]+	QRUDUAFEDJKRRX	InChI=1S/C33H41N3O7/c1-42-29-24-6-4-5-21-15-20(8-11-23(38)16-22(37)10-7-19(24)9-12-27(29)39)25-17-26(31(41)43-30(25)28(21)40)33(13-2-3-14-33)18-36-32(34)35/h9,12,15,23,26,31,38-41H,2-3,5,7-8,10-11,13-14,16-18H2,1H3,(H4,34,35,36)	null	COC1=C(C=CC2=C1C#CCC3=C(C4=C(CC(C(O4)O)C5(CCCC5)CN=C(N)N)C(=C3)CCC(CC(=O)CC2)O)O)O	4.74443102	""	COCONUT:(CNP0188042 CNP0397689)	2097152	592.3024	597.66166015625	6340_sirius_6684	6684
-8732	1	1	1	1	0.09764567825903535	-220.2726918350078	0.9999999999999999	93.29632463300187	C19H21NO4	[M + H]+	BUNXJMSRSGGQCK	InChI=1S/C19H21NO4/c1-22-16-6-4-5-14(9-16)19(21)20-8-7-13-10-17(23-2)18(24-3)11-15(13)12-20/h4-6,9-11H,7-8,12H2,1-3H3	Oprea1_390374	COC1=CC=CC(=C1)C(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	2.79999995	753497	COCONUT:(CNP0316090);PubChem:(753497);SuperNatural:(SN00044089);ZINC bio:(ZINC00205891)	3153922	328.15541	617.544453125	6759_sirius_7144	7144
-8733	1	1	1	1	0.09760709395969717	-204.4620682179804	0.9999999999999999	42.9289723446866	C15H21NO2	[M + H]+	DZDOBDWXGLZYPW	InChI=1S/C15H21NO2/c1-12(2)10-14(11-17)16-15(18)9-8-13-6-4-3-5-7-13/h3-9,12,14,17H,10-11H2,1-2H3,(H,16,18)	N-Cinnamoyl-D-leucinol	CC(C)CC(CO)NC(=O)C=CC1=CC=CC=C1	2.75647187	3080244;3080257;6449726;6449733	PubChem:(3080244 3080257 6449726 6449733);PubChem class - safety and toxic	67108866	248.16498	479.2480859375	4250_sirius_4404	4404
-8734	1	1	1	1	0.09758593372764188	-172.56226142506338	0.9999999999999999	101.52580883529171	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32666	1036.2958848504954	13088_sirius_14126	14126
-8735	1	3	3	12	0.09749991103386291	-255.96068037545714	0.11407035175879397	11.03585374082819	C13H11N7O3	[M - H2O + H]+	CQZWHOICNUCSIT	InChI=1S/C13H11N7O3/c1-7-5-10(21)15-13-11(12(14)18-19(7)13)17-16-8-3-2-4-9(6-8)20(22)23/h2-6H,1H3,(H2,14,18)(H,15,21)	null	CC1=CC(=O)NC2=C(C(=NN12)N)N=NC3=CC(=CC=C3)[N+](=O)[O-]	1.39999998	135482832	COCONUT:(CNP0045642);PubChem:(135482832);SuperNatural:(SN00126578);ZINC bio:(ZINC03849115)	3153922	296.09008	449.03845703125	3883_sirius_4009	4009
-8736	1	2	1	1	0.09744938529995874	-460.1404366020373	0.003015075376884423	43.46670561058612	C25H31NO11	[M + H]+	BJOGMUBKBDAOFW	InChI=1S/C25H31NO11/c27-9-13-6-7-14-15(22(32)26-16(23(33)34)8-12-4-2-1-3-5-12)11-35-24(18(13)14)37-25-21(31)20(30)19(29)17(10-28)36-25/h1-6,11,14,16-21,24-25,27-31H,7-10H2,(H,26,32)(H,33,34)	null	C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)O)CO	-1.29999995	23624546;23625245;24988172	MeSH:(23624546);PubChem:(23624546 23625245 24988172);PubMed	70	522.19779	279.92875000000004	1718_sirius_1762	1762
-8737	1	1	1	1	0.09739855593403247	-269.5467440186712	0.9994974874371858	10.552642020313677	C19H25NO3	[M + Na]+	RRUSUWLPNDEQGG	InChI=1S/C19H25NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-8,13,16-17H,1,9-11H2,2-4H3,(H,20,21,22)	null	CC(C)CC1C(C(=O)NC1=O)C2=CC=C(C=C2)OCCC(=C)C	3.64207149	""	COCONUT:(CNP0163572);Natural Products:(UNPD169338);SuperNatural:(SN00254109)	3178496	338.17325	683.48486328125	8167_sirius_8697	8697
-8738	1	1	1	1	0.09731245984296487	-332.56664798184784	0.9999999999999999	90.07994253097034	C21H32N2O3	[M + H]+	MIDYJGWCFUCIHA	InChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-7-5-8-13-18)19(24)22-14-11-17-23-15-9-6-10-16-23/h5,7-8,12-13H,3-4,6,9-11,14-17H2,1-2H3,(H,22,24)	5-20-03-00175 (Beilstein Handbook Reference)	CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCCC2)C(=O)OCC	3.5999999	57009	PubChem:(57009);PubChem class - safety and toxic	67108866	361.24895	708.59875	8634_sirius_9206	9206
-8739	1	2	1	1	0.09727373274148107	-470.7262293369279	5.025125628140704E-4	43.33459724804586	C26H28N6O4	[M + H]+	SFXFXCFKKPUNMP	InChI=1S/C26H28N6O4/c33-23-10-9-20(30-23)24(34)31-21(13-19-14-27-15-28-19)26(36)32-11-3-6-22(32)25(35)29-18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-8,12,14-15,20-22H,3,6,9-11,13H2,(H,27,28)(H,29,35)(H,30,33)(H,31,34)	null	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)NC4=CC5=CC=CC=C5C=C4	1.77333629	90475693;129606498;129606499;129606500;129606501;139582047	MeSH:(90475693);PubChem class - safety and toxic;PubChem:(90475693 129606498 129606499 129606500 129606501 139582047);PubMed	67108934	489.22357	340.0834375	2616_sirius_2695	2695
-8740	1	1	3	3	0.09726029256546521	-47.663382116677354	0.9999999999999999	181.699724803246	C22H28O7	[M - H2O + H]+	CAUANPLJFMVCHO	InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3	4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C	3.70000005	13870574;13870575;13870576;13870577;102520996;134715218	COCONUT:(CNP0217414);HMDB:(38953);KNApSAcK:(24163);Natural Products:(UNPD62412 UNPD152538 UNPD62802 UNPD76994);PubChem:(13870574 13870575 13870576 13870577 102520996 134715218);SuperNatural:(SN00267526 SN00039418 SN00036815 SN00344507 SN00039419 SN00038384);ZINC bio:(ZINC14435639 ZINC34173086 ZINC49601654 ZINC49601658);additional;PubChem class - bio and metabolites;Training Set	20504602	387.18071	400.30625	3343_sirius_3452	3452
-8741	1	1	1	1	0.09725362436574583	-434.8399739435799	0.9999999999999999	60.1679770203492	C33H45NO8	[M + H]+	XMZFIBDTPOUHMW	InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3	Taxine B	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C	1.70000005	121443;9938266;101687713;138113227	COCONUT:(CNP0384077);KNApSAcK:(41163);PubChem:(121443 9938266 101687713 138113227);CHEBI:(134192);KEGG:(C19989);PubChem class - safety and toxic	69206322	584.32272	481.14	4278_sirius_4434	4434
-8742	1	1	1	1	0.09722338096220995	-306.9665838636155	0.9999999999999999	68.0320057440427	C27H43NO6	[M + H]+	KHMHNBNVTBTHJD	InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)	null	CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=O)O)C#N)O)C)C	5.0	137348995	PubChem:(137348995);PubChem class - bio and metabolites	16777218	478.31693	709.7890502929687	8651_sirius_9225	9225
-8743	1	1	1	1	0.09721197769388404	-384.49755236418525	0.9989949748743718	30.942421635101578	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30052	973.2964843750001	12380_sirius_13310	13310
-8744	1	1	1	1	0.09716969623979196	-658.4483153424579	0.9999999999999999	40.5931084206387	C30H32N2O10	[M + Na]+	VHXCHPIQWWKYPI	InChI=1S/C30H32N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,35H,9-10H2,1-7H3	null	CC=C(C)C(=O)OCC1C2=C(CC3N1C(=O)C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)O)C(=O)C(=C(C2=O)OC)C	0.100000001	10144877;23247402;23426152;101588323	COCONUT:(CNP0152368);Natural Products:(UNPD179359);PubChem:(10144877 23247402 23426152 101588323)	2129922	603.19598	451.32723632812497	3900_sirius_4028	4028
-8745	1	1	3	3	0.09716553212322383	-625.5861703842554	0.9999999999999999	103.52965851049272	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41757	850.9814478734788	10567_sirius_11318	11318
-8746	1	5	1	5	0.0971633611243267	-176.2440418990486	0.01859296482412061	31.22237343793506	C21H18N2O4	[M + Na]+	OLRKOGBBUXFCJS	InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25)	3,4-dimethoxy-N-[3-(pyridin-4-ylcarbonyl)phenyl]benzamide	COC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)C3=CC=NC=C3)OC	3.0	42648185	COCONUT:(CNP0044685);Training Set;PubChem:(42648185)	2113538	385.11417	462.36375	4041_sirius_4180	4180
-8747	1	1	1	1	0.09715330883296804	-318.0726578377778	0.9999999999999999	116.87306749723572	C24H38O10	[M + H3N + H]+	LYABGXKDPSCBMO	InChI=1S/C24H38O10/c1-10-15(29)8-24(22(4,5)32)17(10)19(30)21(34-12(3)27)23(6)16(33-11(2)26)7-14(28)13(9-25)18(23)20(24)31/h13-16,18-21,25,28-32H,7-9H2,1-6H3	null	CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)CO)O)OC(=O)C)C)OC(=O)C)O	-0.899999976	12050611	COCONUT:(CNP0163112);KNApSAcK:(37891);Natural Products:(UNPD51922);PubChem:(12050611);SuperNatural:(SN00263717)	3178514	504.28087	446.596875	3859_sirius_3984	3984
-8748	1	1	1	1	0.09710556788618503	-527.2548040516538	0.9999999999999999	77.17109126945668	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33904	788.3574169921876	9849_sirius_10545	10545
-8749	1	1	1	1	0.09708037274402563	-50.08337565959707	0.9999999999999999	39.01609501642923	C20H23NO4	[M + H]+	QELDJEKNFOQJOY	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3	Luteanin	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC	3.41395164	10143;48704;688162;6921635;6921636	HMDB:(30184);SuperNatural:(SN00000450 SN00342726);ZINC bio:(ZINC00056792 ZINC00056794);additional;MeSH:(10143 48704);PubMed;COCONUT:(CNP0211797 CNP0336753);KNApSAcK:(1872);Natural Products:(UNPD72560 UNPD124316);PubChem:(10143 48704 688162 6921635 6921636);CHEBI:(6000);PubChem class - bio and metabolites;KEGG:(C09549);PubChem class - safety and toxic;Training Set	87613822	342.17043	240.6196875	1228_sirius_1260	1260
-8750	1	1	2	2	0.09707664982585057	-63.954201157389456	0.9999999999999999	177.39297922018127	C11H14O4	[M + H]+	AAOFJKLTRKOQTQ	InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3	Ambap23121-32-6	CC1=C(C(=C(C=C1OC)OC)C(=O)C)O	2.0999999	326186	COCONUT:(CNP0201827);HMDB:(34047);Natural Products:(UNPD138258);PubChem:(326186);SuperNatural:(SN00002705);ZINC bio:(ZINC02024479);PubChem class - bio and metabolites;KEGG Mine	8609898506	211.09688	610.2418749999999	6620_sirius_6988	6988
-8751	1	1	1	1	0.09702629587030202	-628.8893534087268	0.9999999999999999	52.18943142365537	C33H38N2O7	[M + H]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	575.27583	673.408662109375	7955_sirius_8456	8456
-8752	1	1	1	1	0.09698274687729422	-439.61589647961637	0.9999999999999999	89.95258866082031	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.328	634.58296875	7156_sirius_7576	7576
-8753	1	1	1	1	0.09686982536795913	-390.48763328447245	0.9999999999999999	28.516801879109224	C31H36N2O4	[M - H2O + H]+	NJCOOKHVNGYBJN	InChI=1S/C31H36N2O4/c1-3-4-6-11-27(34)20-28(35)15-14-23-18-30(37-2)29(36)17-25(23)16-26-21-33-31(32)19-24(26)13-12-22-9-7-5-8-10-22/h5,7-10,14-15,17-19,21,36H,3-4,6,11-13,16,20H2,1-2H3,(H2,32,33)	null	CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CN=C(C=C2CCC3=CC=CC=C3)N)O)OC	7.02666807	""	COCONUT:(CNP0093328 CNP0413476);SuperNatural:(SN00175052)	3145728	483.26512	697.0275	8399_sirius_8956	8956
-8754	1	2	1	6	0.09678927662018863	-232.9182207976869	0.2557788944723618	45.90609576359285	C10H8N2O8	[M + H]+	XZIBDQIETUABPM	InChI=1S/C10H8N2O8/c1-2-20-10(15)6-3-5(9(13)14)7(11(16)17)4-8(6)12(18)19/h3-4H,2H2,1H3,(H,13,14)	5-ethoxycarbonyl-2,4-dinitrobenzoate	CCOC(=O)C1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]	1.29999995	2749796;7053475	COCONUT:(CNP0382591);PubChem:(2749796 7053475);SuperNatural:(SN00123782);ZINC bio:(ZINC03845215)	3153922	285.03567	101.98578125	568_sirius_580	580
-8755	1	1	1	1	0.09666987670672264	-197.49720503791679	0.9999999999999999	117.82624979781647	C17H27NO	[M + H]+	YYPMMJWMGPPZGW	InChI=1S/C17H27NO/c1-4-7-16-17(10-5-2,11-12-18(16)3)14-8-6-9-15(19)13-14/h6,8-9,13,16,19H,4-5,7,10-12H2,1-3H3	3-(1-methyl-2,3-dipropylpyrrolidin-3-yl)phenol	CCCC1C(CCN1C)(CCC)C2=CC(=CC=C2)O	4.5	200298	PubChem:(200298);PubChem class - safety and toxic	67108866	262.21682	816.3653426752342	10138_sirius_10860	10860
-8756	1	1	1	1	0.09664505861972884	-341.72561521802976	0.9999999999999999	111.11833158842987	C26H39NO	[M + H]+	VMHLPCOMWDLLBT	InChI=1S/C26H40NO/c1-5-6-7-8-10-15-23(2)25-18-13-14-19-26(25)28-21-20-27(3,4)22-24-16-11-9-12-17-24/h9,11-14,16-19,23H,5-8,10,15,20-22H2,1-4H3/q+1	benzyl-dimethyl-[2-(2-nonan-2-ylphenoxy)ethyl]azanium	CCCCCCCC(C)C1=CC=CC=C1OCC[N+](C)(C)CC2=CC=CC=C2	7.80000019	21149553	PubChem:(21149553);NORMAN:(NS00063220)	262146	382.31098	993.18265625	12655_sirius_13647	13647
-8757	1	1	1	1	0.09663289159053862	-512.4730906289701	0.9999999999999999	27.10689588243504	C32H38N2O6	[M + H]+	FOAPBJMMOXYHAN	InChI=1S/C32H38N2O6/c1-36-23-7-5-19(13-25(23)38-3)29-9-11-33-27(29)17-32-22(15-29)21-16-30(35,40-32)18-28-31(21,10-12-34(28)32)20-6-8-24(37-2)26(14-20)39-4/h5-8,13-15,21,27-28,33,35H,9-12,16-18H2,1-4H3	null	COC1=C(C=C(C=C1)C23CCNC2CC45C(=C3)C6CC(O4)(CC7C6(CCN57)C8=CC(=C(C=C8)OC)OC)O)OC	3.0999999	51136501;98051654;98051655;98051657;98051659;102352920;124817592;124817594;124817596;124817598	COCONUT:(CNP0157984);Natural Products:(UNPD2681 UNPD64492);PubChem:(51136501 98051654 98051655 98051657 98051659 102352920 124817592 124817594 124817596 124817598);SuperNatural:(SN00330921 SN00345349);additional;Training Set	3719170	547.28106	758.67625	9480_sirius_10141	10141
-8758	1	1	1	1	0.09661957163753644	-175.7856693850934	0.9999999999999999	35.62114024661855	C18H21NO6	[M + H]+	SIFBHIPNISTHHU	InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20)	N-(2,5-dimethoxyphenyl)-3,4,5-trimethoxybenzamide	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.5999999	1809681	COCONUT:(CNP0010233);PubChem class - safety and toxic;Training Set;PubChem:(1809681)	69222402	348.1446	511.4681001663208	4694_sirius_4885	4885
-8759	1	1	1	1	0.09661571698572419	-110.76248551788723	0.9999999999999999	109.31771788731771	C19H38N2O	[M + H]+	POEWFBSYPFIYSK	InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h18H,2-17H2,1H3,(H2,20,21,22)	1-cyclohexyl-3-dodecylurea	CCCCCCCCCCCCNC(=O)NC1CCCCC1	6.80000019	4437430	MeSH:(4437430);Training Set;PubChem:(4437430);PubMed	16454	311.30459	962.486875	12231_sirius_13146	13146
-8760	1	6	1	6	0.09652995931693563	-590.8593540556226	0.4	23.144002284554603	C20H34N4O6	[M + Na]+	FAJWOZPORXESRW	InChI=1S/C20H34N4O6/c1-23(2)6-7-24(3)18-16(30-17(12-25)19(18)26)11-21-20(27)22-13-8-14(28-4)10-15(9-13)29-5/h8-10,16-19,25-26H,6-7,11-12H2,1-5H3,(H2,21,22,27)	null	CN(C)CCN(C)C1C(OC(C1O)CO)CNC(=O)NC2=CC(=CC(=C2)OC)OC	0.0	28961493	COCONUT:(CNP0012760 CNP0049619);PubChem:(28961493);SuperNatural:(SN00025301);ZINC bio:(ZINC20464980)	3153922	449.23688	573.1487500000001	5852_sirius_6146	6146
-8761	1	1	1	1	0.09648456495890513	-446.8330605004786	0.9999999999999999	67.8281320287455	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39507	900.8625	11252_sirius_12055	12055
-8762	1	1	1	1	0.09648240431093556	-175.9414865887317	0.9999999999999999	55.71071162924914	C13H13NO	[M + H]+	NALOIBRUQZVZKV	InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2	null	C1=CC=C(C=C1)CCC(=O)N2C=CC=C2	2.4000001	11074385	COCONUT:(CNP0168448);Natural Products:(UNPD105272);PubChem:(11074385);SuperNatural:(SN00337648)	3178498	200.10728	515.9258554077148	4794_sirius_4994	4994
-8763	1	1	1	1	0.09646770847965644	-333.26627399790993	0.9999999999999999	79.65364499971261	C28H37NO2	[M + H]+	BUWVEXMRBAWBPJ	InChI=1S/C28H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3	4,7,10,13,16,19-Docosahexaenoic acid, 3-pyridinylmethyl ester	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC1=CN=CC=C1	6.9000001	14671645;14671646;72738451	MeSH:(14671646);PubChem:(14671645 14671646 72738451);PubMed	70	420.29052	956.4825000000001	12137_sirius_13039	13039
-8764	1	1	1	1	0.09644066892761889	-405.21651474015664	0.9994974874371858	29.53275647914706	C30H38N2O6	[M + H]+	AKKSYQOXWNGAJZ	InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3	null	CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3	5.5999999	45782780	COCONUT:(CNP0045022);PubChem:(45782780);SuperNatural:(SN00033921 SN00033924 SN00033923 SN00033922);ZINC bio:(ZINC35464474 ZINC35464477 ZINC35464481 ZINC35464483)	3153922	523.28083	544.8325	5362_sirius_5603	5603
-8765	1	1	1	1	0.09640389116032112	-223.42444906005	0.9999999999999999	108.4263524597576	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19111	599.6775	6378_sirius_6723	6723
-8766	1	1	1	1	0.09639394894797049	-441.72135377584175	0.9999999999999999	53.55370623608206	C30H43NO5	[M + H]+	JCWCEGBSICXXLT	InChI=1S/C30H43NO5/c1-3-4-6-11-26(33)21-27(35-22(2)32)14-12-24-13-15-29(34)30(19-24)36-28-16-17-31-25(20-28)18-23-9-7-5-8-10-23/h5,7-10,13,15,19,25-28,31,33-34H,3-4,6,11-12,14,16-18,20-21H2,1-2H3/p+1	null	CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC2CC[NH2+]C(C2)CC3=CC=CC=C3)OC(=O)C)O	0.0	""	COCONUT:(CNP0062617 CNP0090333);SuperNatural:(SN00176501)	3145728	498.32172	725.7125	9005_sirius_9618	9618
-8767	1	1	1	1	0.09637941382330899	-97.26579310875668	0.9999999999999999	17.086433916182443	C22H36O11	[M + Na]+	XRWDATSBHNHGKZ	InChI=1S/C22H36O11/c1-10-3-5-12(6-4-10)11(2)9-30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h3,12-29H,2,4-9H2,1H3	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylcyclohex-3-en-1-yl)prop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	CC1=CCC(CC1)C(=C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.10000002	11213690	COCONUT:(CNP0173738);Natural Products:(UNPD80252);PubChem:(11213690);SuperNatural:(SN00377252)	3178498	499.21562	330.34000000000003	2487_sirius_2561	2561
-8768	1	1	1	1	0.09636895915828335	-170.5101330112287	0.9999999999999999	91.02340885733265	C14H12O3	[M + H]+	QPXCFHUYNHWFRY	InChI=1S/C14H12O3/c1-16-13-4-2-3-5-14(13)17-12-8-6-11(10-15)7-9-12/h2-10H,1H3	4-(2-methoxyphenoxy)benzaldehyde	COC1=CC=CC=C1OC2=CC=C(C=C2)C=O	3.18272805	16244086	PubChem:(16244086);PubChem class - safety and toxic	67108866	229.08626	611.9386869502068	6655_sirius_7027	7027
-8769	1	1	1	1	0.09632040490476607	-442.55071840149037	0.9999999999999999	57.372142606701026	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32251	770.5469261169434	9613_sirius_10282	10282
-8770	1	1	1	1	0.09625933247555092	-363.17022854221875	0.9994974874371858	28.058972567222433	C16H19NO5	[M + Na]+	LIXMSOANBQIHKN	InChI=1S/C16H19NO5/c1-4-7-22-15-13(19-2)10-12(11-14(15)20-3)16(18)17-5-8-21-9-6-17/h1,10-11H,5-9H2,2-3H3	N-(4-Propynyloxy-3,5-dimethoxybenzoyl)morpholine	COC1=CC(=CC(=C1OCC#C)OC)C(=O)N2CCOCC2	1.0	116324	PubChem:(116324);PubChem class - safety and toxic	67108866	328.11602	421.775	3545_sirius_3660	3660
-8771	1	2	1	1	0.09619930800540101	-404.1892205636195	0.9899497487437188	67.43872655515693	C32H39N5O2	[M + H]+	WNJFKHPSQUWUDO	InChI=1S/C32H39N5O2/c1-21(2)22-7-9-26(10-8-22)34-32(38)39-20-27-17-25-13-16-37(27)19-28(25)30-18-29(23-5-3-4-6-23)35-31(36-30)24-11-14-33-15-12-24/h7-12,14-15,18,21,23,25,27-28H,3-6,13,16-17,19-20H2,1-2H3,(H,34,38)	null	CC(C)C1=CC=C(C=C1)NC(=O)OCC2CC3CCN2CC3C4=NC(=NC(=C4)C5CCCC5)C6=CC=NC=C6	5.5999999	40777274	PubChem:(40777274);COCONUT:(CNP0029455)	2097154	526.31669	811.5325	10089_sirius_10808	10808
-8772	1	1	1	1	0.09613273947006246	-321.6048285247144	0.9999999999999999	76.79893473201555	C29H30O7	[M + H]+	KUSOKOIXRLJTAW	InChI=1S/C29H30O7/c1-17(2)11-19-13-21(14-20(26(19)32)12-18-7-4-3-5-8-18)29-28(34)27(33)25-23(35-10-6-9-30)15-22(31)16-24(25)36-29/h3-5,7-8,13-17,30-32,34H,6,9-12H2,1-2H3	null	CC(C)CC1=CC(=CC(=C1O)CC2=CC=CC=C2)C3=C(C(=O)C4=C(O3)C=C(C=C4OCCCO)O)O	5.84871483	""	COCONUT:(CNP0028433 CNP0126110);SuperNatural:(SN00171968)	3145728	491.20669	524.4918749999999	4941_sirius_5150	5150
-8773	1	1	1	4	0.09611989569989066	-322.53439342860094	0.085427135678392	96.8550639304387	C22H37N5O4	[M + H]+	OWSSYRIMMJEDRW	InChI=1S/C22H37N5O4/c1-15(28)27-12-11-26(22(31)17-7-9-24-10-8-17)14-19(27)21(30)25-18(20(23)29)13-16-5-3-2-4-6-16/h16-19,24H,2-14H2,1H3,(H2,23,29)(H,25,30)	(2R)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(piperidine-4-carbonyl)piperazine-2-carboxamide	CC(=O)N1CCN(CC1C(=O)NC(CC2CCCCC2)C(=O)N)C(=O)C3CCNCC3	0.5	11912127;11912128	COCONUT:(CNP0253280);PubChem:(11912127 11912128);SuperNatural:(SN00012272);ZINC bio:(ZINC05413382)	3153922	436.29131	332.20500000000004	2504_sirius_2578	2578
-8774	1	1	1	1	0.09609375303578319	-142.8668299919508	0.9999999999999999	48.69410146585441	C15H23NO2	[M + H]+	SUQHIQRIIBKNOR	InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3	Dinorvenlafaxine	COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O	2.5	9795857;29415929;29415930;29415933;29415934;45038991;59838733;59838741	NORMAN:(NS00000348);PubChem:(9795857 29415929 29415930 29415933 29415934 45038991 59838733 59838741);CHEBI:(83446);additional;Training Set;PubMed	802914	250.18025	576.3772912597656	5948_sirius_6254	6254
-8775	1	1	1	1	0.09601079785751702	-318.81399765286545	0.9999999999999999	64.7300721818383	C14H17NO4S	[M + H]+	RBOVDKHZWMXSQO	InChI=1S/C14H17NO4S/c1-18-12-7-10(20-2)5-6-11(12)14(17)19-8-13(16)15-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)	Oprea1_261552	COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2CC2	2.20000005	2365164	PubChem:(2365164);PubMed;CHEBI:(112263)	98	296.09572	494.7675	4485_sirius_4654	4654
-8776	1	1	3	3	0.09596859747109789	-101.61731277894734	0.9999999999999999	111.9405748209548	C12H14O4	[M - H2O + H]+	WPYCRFCQABTEKC	InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2	Araldite ERE 1359	C1C(O1)COC2=CC(=CC=C2)OCC3CO3	1.20000005	7586;6994628;6994629;6994630;88900120;89174278	NORMAN:(NS00020363);PubChem:(7586 6994628 6994629 6994630 88900120 89174278);CHEBI:(82318);ZINC bio:(ZINC01707983 ZINC01707986 ZINC12359983);HSDB:(101-90-6);MeSH:(7586);KEGG:(C19228);PubChem class - safety and toxic;PubMed	67380070	205.08627	262.0625	1457_sirius_1495	1495
-8777	1	1	1	1	0.09588423594764837	-173.22726119589703	0.8	63.89831170963004	C24H34O9	[M + H]+	SBEUAAIAYCUUJR	InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(31-15(5)26)20(28)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3	(3beta,4alpha,8alpha,12xi)-3,15-bis(acetyloxy)-4-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)OC(=O)C)O)C)COC(=O)C	0.899999976	182160;14009385;14009388;49868403	COCONUT:(CNP0398197);PubChem class - safety and toxic;PubChem:(182160 14009385 14009388 49868403);PubMed	69206082	467.22863	495.6740625	4498_sirius_4668	4668
-8778	1	1	1	1	0.0958660153756128	-475.1856765035009	0.0	22.471249386432056	C35H50N2O5	[M + H]+	JMNDJFQMPPGUNI	InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)	(+)-buxoxybenzamine	CC(C1CCC2(C1(CC3C4(C2CC(C5C(=CC(C(C5(C)C)NC(=O)C6=CC=CC=C6)O)C4)OC(=O)C)O3)C)C)N(C)C	4.9000001	44566297	COCONUT:(CNP0280725);Natural Products:(UNPD69274);PubChem:(44566297);SuperNatural:(SN00382381);PubMed	3178562	579.37991	916.94875	11479_sirius_12309	12309
-8779	1	1	1	1	0.09581481646891113	-648.2149188807383	0.9999999999999999	63.030224038331134	C32H43NO3	[M + H]+	QPEDHRUJCSVRGT	InChI=1S/C32H43NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)	null	CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C=C(C)C=CC#CC=CC=C(C)C(=O)NC(C)CO)O	7.19999981	10648744;10254981	MeSH:(10648744);PubChem:(10648744 10254981);PubMed	70	490.3324	986.5797379493713	12580_sirius_13551	13551
-8780	1	1	1	1	0.09576412352090627	-512.5721471045727	0.9994974874371859	54.926096353574806	C20H28N2O7	[M + H]+	JKCOKUNVPWIXQY	InChI=1S/C20H28N2O7/c1-10(2)7-13(22-19(27)18(26)15(25)9-21-11(3)23)16-8-12-5-4-6-14(24)17(12)20(28)29-16/h4-6,10,13,15-16,18,24-26H,7-9H2,1-3H3,(H,21,23)(H,22,27)	null	CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(CNC(=O)C)O)O	1.20000005	139584233	PubChem:(139584233);COCONUT:(CNP0326510)	2097154	409.1978	462.6790644836426	4047_sirius_4186	4186
-8781	1	1	1	1	0.09576299769917773	-465.56406041673205	0.0	71.92284794561346	C40H50N2O8	[M + H]+	JTQOOXGWUJYLPC	InChI=1S/C40H50N2O8/c1-41-26-7-9-27-24(14-26)3-4-25(19-43)36(27)29-15-22(6-10-32(29)45)23-5-8-28-33(46)17-35(50-34(28)16-23)37-30(13-21-11-12-42-18-21)40(49-2)39(48)38(47)31(37)20-44/h4,6-7,9-12,15,18,23-24,26-28,33-36,41-48H,3,5,8,13-14,16-17,19-20H2,1-2H3	null	CNC1CC2CC=C(C(C2C=C1)C3=C(C=CC(=C3)C4CCC5C(CC(OC5C4)C6=C(C(=C(C(=C6CO)O)O)OC)CC7=CNC=C7)O)O)CO	4.99342489	""	COCONUT:(CNP0097701)	2097152	687.36502	798.5409374999999	9935_sirius_10640	10640
-8782	1	1	1	1	0.09572866673643758	-187.12309522246824	0.9999999999999999	170.40901727501407	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32618	981.0368419912711	12490_sirius_13441	13441
-8783	1	1	1	1	0.09564631284964183	-242.82699554756303	0.9999999999999999	131.24111446353209	C24H36O10	[M + H]+	AXWSTTJPXBNLDQ	InChI=1S/C24H36O10/c1-10-13(27)8-23(21(4,5)30)16(10)17(29)19(34-12(3)26)22(6)15(33-11(2)25)7-14(28)24(31)9-32-20(23)18(22)24/h13-15,17-20,27-31H,7-9H2,1-6H3	null	CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)O)OC4)O)O)OC(=O)C)C)OC(=O)C)O	-2.0	11733602	COCONUT:(CNP0130442);KNApSAcK:(33412);Natural Products:(UNPD31663);PubChem:(11733602);SuperNatural:(SN00335560)	3178514	485.23892	455.885625	3978_sirius_4112	4112
-8784	1	1	1	1	0.09564432630105954	-609.3512653545026	0.9969849246231155	44.67100233745445	C17H22ClNO6	[M + H]+	YPELKAVYIVSDQP	InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-7-5-4-6-10(11)18/h4-7,12-16,21H,8H2,1-3H3,(H,19,20)	N-[6-(2-chlorophenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide	CC(=O)NC1C(C2C(COC(O2)(C)C)OC1OC3=CC=CC=C3Cl)O	1.39999998	5178369;16409329;22696442;51665713;51665714;51665715;51665716;124804220;124804221;124804222;124804223	COCONUT:(CNP0393705);PubChem:(5178369 16409329 22696442 51665713 51665714 51665715 51665716 124804220 124804221 124804222 124804223);SuperNatural:(SN00079052);ZINC bio:(ZINC08765250)	3153922	372.12124	488.5079296875	4395_sirius_4560	4560
-8785	1	1	1	2	0.09563162225014049	-311.235652417127	0.969346733668342	76.26026674315274	C38H40O9	[M + H]+	ULAZFRGMLIIKAD	InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3	orbiculin G	CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C6=CC=CC=C6	7.0999999	10675618;85228765	COCONUT:(CNP0170222);Natural Products:(UNPD75072);PubChem:(10675618 85228765);SuperNatural:(SN00359170);CHEBI:(66828);PubMed	3178594	641.27457	633.6274999999999	7136_sirius_7555	7555
-8786	1	1	1	1	0.09561647351544508	-173.61879429456312	0.9999999999999999	52.821358663656866	C23H28O7	[M + Na]+	YBZZAVZIVCBPDJ	InChI=1S/C23H28O7/c1-12-7-13-8-15(25-3)19(26-4)21(27-5)17(13)18-14(10-23(12,2)24)9-16-20(22(18)28-6)30-11-29-16/h8-9,12,24H,7,10-11H2,1-6H3	null	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3CC1(C)O)OCO4)OC)OC)OC)OC	3.9000001	59203477	COCONUT:(CNP0329434);Natural Products:(UNPD93552);PubChem:(59203477);SuperNatural:(SN00306709);KEGG Mine	8593113090	439.17322	551.1491271972657	5488_sirius_5745	5745
-8787	1	1	1	1	0.09558996606463055	-846.7442390500026	0.9914572864321607	50.78313985941444	C32H38N2O10	[M + H]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	611.26036	598.53265625	6348_sirius_6692	6692
-8788	1	6	1	1	0.09552693845898826	-436.250664978136	0.9999999999999999	34.27514035094482	C39H44N2O7	[M + H]+	ORQOLFLDDACXMD	InChI=1S/C39H44N2O7/c1-40-16-14-25-22-33(44-5)37-38(46-7)34(25)28(40)18-23-8-11-27(12-9-23)47-31-20-24(10-13-30(31)42-3)19-29-35-26(15-17-41(29)2)21-32(43-4)36(45-6)39(35)48-37/h8-13,20-22,28-29H,14-19H2,1-7H3	null	CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC)OC	7.62626934	""	COCONUT:(CNP0279084);Natural Products:(UNPD149495);SuperNatural:(SN00235944)	3178496	653.32261	671.5475	7893_sirius_8385	8385
-8789	1	1	1	1	0.0954577258164036	-179.56975610050927	0.9999999999999999	96.04597806062304	C20H21NO5	[M + H]+	KNSUGJPUWURPHN	InChI=1S/C20H21NO5/c1-23-17-7-5-13(10-19(17)25-3)15(12-21)9-16(22)14-6-8-18(24-2)20(11-14)26-4/h5-8,10-11,15H,9H2,1-4H3	2,4-bis(3,4-dimethoxyphenyl)-4-oxobutanenitrile	COC1=C(C=C(C=C1)C(CC(=O)C2=CC(=C(C=C2)OC)OC)C#N)OC	2.79999995	1550037;1779072;293621	COCONUT:(CNP0363792);PubChem:(1550037 1779072 293621);ZINC bio:(ZINC01615074 ZINC02124355)	2105346	356.14964	366.55375	2961_sirius_3049	3049
-8790	1	1	1	1	0.0954480753120419	-508.20334800513075	0.9999999999999999	83.43414267093858	C36H44N2O4	[M + H]+	ZVRNCEARDZFAEL	InChI=1S/C36H44N2O4/c1-5-6-7-8-9-10-30(39)22-31(40)12-11-27-21-35(42-4)34(41)20-28(27)18-26-19-33-32(13-14-37-36(33)38-23-26)29-16-24(2)15-25(3)17-29/h11-12,15-17,19-21,23,32,41H,5-10,13-14,18,22H2,1-4H3,(H,37,38)	null	CCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CC3=C(NCCC3C4=CC(=CC(=C4)C)C)N=C2)O)OC	8.90077972	""	COCONUT:(CNP0056674 CNP0419910);SuperNatural:(SN00176905)	3145728	569.33844	842.193837890625	10449_sirius_11192	11192
-8791	1	5	1	5	0.095446151586978	-611.5885092471023	0.7195979899497488	20.217091399139477	C26H25NO8	[M + H]+	AWZGXZFXDZKZHZ	InChI=1S/C26H25NO8/c1-11-22(30)20(13(3)28)24-21(23(11)31)26(4)18(35-24)10-16(29)19(25(26)32)12(2)27-15-9-14(33-5)7-8-17(15)34-6/h7-10,27,30-31H,1-6H3	null	CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)NC4=C(C=CC(=C4)OC)OC)C3=O)O2)C)C(=O)C)O	3.5999999	127253943	PubChem:(127253943);COCONUT:(CNP0194885)	2097154	480.16552	617.516875	6762_sirius_7148	7148
-8792	1	1	2	2	0.09543779865192815	-47.91529790776042	0.9999999999999999	84.7653395654882	C28H32O15	[M + H]+	KYPHSDLQACPEPC	InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)26(43-28-25(38)23(36)21(34)17(9-30)42-28)19(14)27-24(37)22(35)20(33)16(8-29)41-27/h2-7,16-17,20-25,27-31,33-38H,8-9H2,1H3	Swertisin 5-O-glucoside	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O	-1.79999995	155950;44258350	COCONUT:(CNP0237566);KNApSAcK:(6290);Natural Products:(UNPD109237);PubChem:(155950 44258350);SuperNatural:(SN00371638)	3178514	609.18225	373.33585937500004	3032_sirius_3120	3120
-8793	1	1	3	3	0.09537552685381258	-107.75391858807953	0.9999999999999999	118.12006486247847	C19H22O3	[M + H]+	INBMTJJPUABOQJ	InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3	Ostruthin	CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C	5.30000019	5281420;5357655;92533324	SuperNatural:(SN00002178);ZINC bio:(ZINC01531449);additional;MeSH:(5281420);PubMed;COCONUT:(CNP0164499 CNP0417498);KNApSAcK:(2489);Natural Products:(UNPD141366 UNPD222013);PubChem:(5281420 5357655 92533324);CHEBI:(69833);KEGG:(C09281);PubChem class - safety and toxic;Training Set	70836598	299.16471	758.2425000000001	9474_sirius_10135	10135
-8794	1	1	1	1	0.09528961804015412	-319.357835375072	0.9999999999999999	121.70628748676215	C37H40N2O6	[M + H]+	KHNITWQNJMUVRC	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3	(-)-Thalictine	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC	6.30000019	181168;102148125	COCONUT:(CNP0218079);KNApSAcK:(29107);Natural Products:(UNPD112813 UNPD191699 UNPD82014);PubChem:(181168 102148125);SuperNatural:(SN00397212 SN00266362)	3178514	609.29675	809.709990234375	10051_sirius_10764	10764
-8795	1	1	1	1	0.09523971107067754	-378.5802749808255	0.9999999999999999	86.2869452046992	C33H45NO3	[M + H]+	BHOYQNMXDNWFSL	InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3	null	CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C	5.74586201	""	COCONUT:(CNP0165619 CNP0420052)	2097152	504.34762	1001.8090167236328	12767_sirius_13767	13767
-8796	1	1	1	1	0.09519369224523207	-455.01685312844864	0.9999999999999999	76.68027678877078	C29H35NO8	[M + H]+	MPPSSZWVJZPPHO	InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)	2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid	CC(=O)OC1CC(C(C2C1(C(=O)C(CC2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC#N)C(C)(C)C(=O)O	3.5	10256306;15548729;101180846	COCONUT:(CNP0127856);KNApSAcK:(44973);Natural Products:(UNPD44743);PubChem:(10256306 15548729 101180846)	2129938	526.24357	638.5341571044921	7245_sirius_7679	7679
-8797	1	1	1	1	0.09512479642525536	-227.62381177473998	0.0	27.753772539811884	C18H21NO6	[M + H]+	HDHNQWGSDXNDSJ	InChI=1S/C18H21NO6/c1-21-12-6-7-13(14(10-12)22-2)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20)	N-(2,4-dimethoxyphenyl)-3,4,5-trimethoxybenzamide	COC1=CC(=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC	2.5999999	1817520	PubChem:(1817520);PubChem class - safety and toxic	67108866	348.14444	414.59125	3485_sirius_3600	3600
-8798	1	1	1	1	0.09512455986994091	-193.8196719365358	0.9999999999999999	12.332547654675015	C23H28O7	[M + Na]+	CDIQAHPGTJXRRX	InChI=1S/C23H28O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,19,26-27H,4-5,8-9,14H2,1-3H3	[1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate	CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC	3.29999995	21577372;56654216;91115446	COCONUT:(CNP0297841);Natural Products:(UNPD99674 UNPD5359);PubChem:(21577372 56654216 91115446);SuperNatural:(SN00265876 SN00158293);PubMed	3178562	439.17359	610.173828125	6621_sirius_6989	6989
-8799	1	1	1	6	0.09509853826886142	-389.4293234419463	0.385427135678392	8.488802362056624	C32H52N2O3	[M + H]+	FKRYNOKEFDLDSY	InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3	null	CC(C)C(C(=O)N(C)C1CCC2=CC3=CCC4(C(CCC4(C3C=CC2C1(C)CO)C)C(C)N(C)C)C)O	5.09333754	""	COCONUT:(CNP0088836)	2097152	513.40543	614.9775000000001	6720_sirius_7099	7099
-8800	1	1	1	1	0.09490986798658356	-207.3248681302269	0.9999999999999999	54.106064677208934	C14H17NO4	[M + H]+	FFLPIVZNYJKKDM	InChI=1S/C14H17NO4/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)	ACMC-20ahig	C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O	1.60000002	736538;736539;234339;6932118;6932119;21436258	PubChem:(736538 736539 234339 6932118 6932119 21436258);PubChem class - safety and toxic	67108866	264.12324	342.7621875	2661_sirius_2740	2740
-8801	1	1	1	1	0.09489497387398406	-655.0856368765614	0.9999999999999999	65.990326265692	C32H43NO3	[M + H]+	QPEDHRUJCSVRGT	InChI=1S/C32H43NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)	null	CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C=C(C)C=CC#CC=CC=C(C)C(=O)NC(C)CO)O	7.19999981	10648744;10254981	MeSH:(10648744);PubChem:(10648744 10254981);PubMed	70	490.33181	999.4675	12742_sirius_13740	13740
-8802	1	1	1	1	0.09487474918080373	-55.02648725483357	0.9999999999999999	48.62090494293841	C22H28O7	[M + Na]+	FIUKDYRAJAEJPH	InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3	5-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770240;73834301	COCONUT:(CNP0144691);HMDB:(39350);Natural Products:(UNPD47366);PubChem:(21770240 73834301);SuperNatural:(SN00276836);PubChem class - bio and metabolites	19955722	427.17361	584.42296875	6108_sirius_6438	6438
-8803	1	1	1	1	0.09474026544265692	-158.77557013206135	0.9999999999999999	147.70443666707607	C25H50O5	[M - H2O + H]+	DYMHHOYPAWJLPI	InChI=1S/C25H50O5/c1-3-5-7-8-12-16-21(26)17-13-9-10-14-18-23(25(29)30)24(28)20-19-22(27)15-11-6-4-2/h21-24,26-28H,3-20H2,1-2H3,(H,29,30)/p-1	null	CCCCCCCC(CCCCCCC(C(CCC(CCCCC)O)O)C(=O)[O-])O	7.2381115	""	COCONUT:(CNP0039135 CNP0092154);SuperNatural:(SN00165404)	3145728	413.36323	916.5887890624999	11468_sirius_12298	12298
-8804	1	1	1	1	0.09470210998187517	-74.84802570125017	0.9999999999999999	107.61386984579028	C11H12O4	[M + H]+	CDICDSOGTRCHMG	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3	bmse000606	COC1=CC(=CC(=C1O)OC)C=CC=O	1.39999998	119216;5280802;5352903;10987510;16109953	PubChem class - food;SuperNatural:(SN00156136);ZINC bio:(ZINC01530242);additional;MeSH:(5280802);Plantcyc:(SINAPALDEHYDE);PubMed;COCONUT:(CNP0165715);KNApSAcK:(31384);Natural Products:(UNPD116123 UNPD226814);PubChem:(119216 5280802 5352903 10987510 16109953);CHEBI:(27949);PubChem class - bio and metabolites;KEGG:(C05610);PubChem class - safety and toxic;Training Set;Biocyc:(SINAPALDEHYDE)	221964662	209.0812	454.3808644771576	3948_sirius_4081	4081
-8805	1	1	3	3	0.09469767748393632	-62.15263691248069	0.9999999999999999	215.4337516694206	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16396	629.9225000000001	7034_sirius_7441	7441
-8806	1	1	1	1	0.0946804849944865	-347.0083202950981	0.9999999999999999	65.70944682303652	C19H25NO5	[M + H]+	OIQCDISPLMCAFM	InChI=1S/C19H25NO5/c1-21-15-7-4-5-8-16(15)24-13-11-20-12-14-25-19-17(22-2)9-6-10-18(19)23-3/h4-10,20H,11-14H2,1-3H3	N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)ethanamine	COC1=C(C(=CC=C1)OC)OCCNCCOC2=CC=CC=C2OC	3.0	134864	MeSH:(134864);PubChem:(134864);PubMed	70	348.18138	434.276875	3651_sirius_3769	3769
-8807	1	1	1	1	0.09459223131182834	-169.87894201467947	0.9999999999999999	29.245288613997744	C37H40N2O6	[M + Na]+	HGNHIFJNOKGSKI	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3	Oxyacanthine	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	6.30000019	371257;442333;5320345;6712993;12313848;10031631;21582965;90662359	HMDB:(30172);SuperNatural:(SN00098408 SN00393734 SN00162591);ZINC bio:(ZINC30726947);additional;MeSH:(442333);PubMed;NORMAN:(NS00043913);COCONUT:(CNP0153582);KNApSAcK:(1897);Natural Products:(UNPD18575 UNPD25471 UNPD54018);PubChem:(371257 442333 5320345 6712993 12313848 10031631 21582965 90662359);CHEBI:(7853);PubChem class - bio and metabolites;KEGG:(C09598);Training Set	20767102	631.27833	783.6101562499999	9790_sirius_10480	10480
-8808	1	2	1	1	0.09454124621254648	-94.7964151576693	0.9989949748743718	18.25594323246144	C12H30N4	[M + Na]+	WOVJRSMTQMZAJS	InChI=1S/C12H30N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-14H2	N,N''-Bis(3-aminopropyl)hexane-1,6-diamine	C(CCCNCCCN)CCNCCCN	-0.400000006	117835	PubChem:(117835);NORMAN:(NS00028145)	262146	253.23562	831.9649999999999	10327_sirius_11063	11063
-8809	1	1	1	1	0.09452646650492484	-286.36323299870594	0.9999999999999999	50.27849519967829	C28H47NO3	[M + H]+	PWPCKRGLIFKYPD	InChI=1S/C28H47NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h12,17,19,24-26,30H,2-11,13-16,18,20-22H2,1H3,(H,29,32)	N-[2-(cyclohexen-1-yl)ethyl]-7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CCCCC2)O	6.0	3789390;16396653;71964341	COCONUT:(CNP0124580);PubChem:(3789390 16396653 71964341);SuperNatural:(SN00086339);ZINC bio:(ZINC12659034)	3153922	446.36352	982.8090625	12516_sirius_13478	13478
-8810	1	1	3	3	0.0944578090553643	-61.3787654808863	0.9999999999999999	114.45904484626536	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16411	771.916875	9632_sirius_10301	10301
-8811	1	1	1	1	0.09444091785467214	-497.4739964506563	0.9999999999999999	46.44992601079145	C25H32N4O9S	[M + H]+	GDZJPAKEKJDVRZ	InChI=1S/C25H32N4O9S/c1-13-9-7-8-10-18(13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)	[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate	CC1=CC=CC=C1OCC2=NN=C(N2C)SC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.20000005	17571886;45369654;98221602;98221603;98221604;98221605;100886795;124806864;124806866;124806868	COCONUT:(CNP0161855);PubChem:(17571886 45369654 98221602 98221603 98221604 98221605 100886795 124806864 124806866 124806868);SuperNatural:(SN00111632);ZINC bio:(ZINC70712219)	3153922	565.19729	391.84375	3237_sirius_3335	3335
-8812	1	1	1	1	0.09441054777996588	-237.48300534555653	0.9999999999999999	39.08109116258094	C24H20N2O5	[M + H]+	SKXYKRMYWCTQPZ	InChI=1S/C24H20N2O5/c1-14-18-8-7-17(26-24(28)16-5-4-10-25-13-16)12-20(18)31-23(14)22(27)15-6-9-19(29-2)21(11-15)30-3/h4-13H,1-3H3,(H,26,28)	N-(2-(3,4-dimethoxybenzoyl)-3-methylbenzofuran-6-yl)nicotinamide	CC1=C(OC2=C1C=CC(=C2)NC(=O)C3=CN=CC=C3)C(=O)C4=CC(=C(C=C4)OC)OC	4.0999999	20931063	COCONUT:(CNP0046070);PubChem:(20931063);SuperNatural:(SN00152809);ZINC bio:(ZINC15729377)	3153922	417.14532	491.37953125	4413_sirius_4578	4578
-8813	1	1	1	1	0.0943928184877242	-365.88668935163037	0.9969849246231156	23.18999747156759	C24H35NO4	[M + Na]+	UKPHXKTZKORVBO	InChI=1S/C24H35NO4/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)24(17,22)23(29)25-18/h10-11,13,16-18,20,22,27H,6-9,12H2,1-5H3,(H,25,29)	null	CC1C2C(NC(=O)C23C(C=C(CCCC(=O)C(CC3=O)O)C)C=C1C)CC(C)C	2.5	139587689	COCONUT:(CNP0154065);Natural Products:(UNPD214184);PubChem:(139587689)	2129922	424.2464	788.5237890625	9854_sirius_10550	10550
-8814	1	1	1	1	0.09426003064348457	-295.9102493121954	0.9999999999999999	77.83449589178782	C32H48N2O2	[M + H]+	QPDRMXYYNOECDJ	InChI=1S/C32H48N2O2/c1-26(2)9-6-10-27(3)11-7-12-28(4)13-8-14-29(5)17-18-33-19-21-34(22-20-33)24-30-15-16-31-32(23-30)36-25-35-31/h9,11,13,15-17,23H,6-8,10,12,14,18-22,24-25H2,1-5H3	trans-4-Geranylgeranyl-1-piperonylpiperazine	CC(=CCCC(=CCCC(=CCCC(=CCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C)C)C)C	8.5	6447132	PubChem:(6447132);PubChem class - safety and toxic	67108866	493.37949	915.874375	11451_sirius_12279	12279
-8815	1	1	1	1	0.09425361978489201	-490.32870834858113	0.9999999999999999	95.48171671622971	C38H42N2O7	[M + H]+	BJIBONWGTYBODI	InChI=1S/C38H42N2O7/c1-39-17-15-25-21-31(42-3)35(44-5)37-33(25)29(39)19-23-7-11-28(12-8-23)47-38-34-26(22-32(43-4)36(38)45-6)16-18-40(2,41)30(34)20-24-9-13-27(46-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3	5,6,17,18-tetramethoxy-1,13-dimethyl-2,3,12a,13,14,15,24,24a-octahydro-1H,12H-8,11:20,23-dietheno[1,10]dioxacyclooctadecino[13,12,11-ij:4,3,2-i''j'']diisoquinoline 1-oxide	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)[N+](CCC6=CC(=C5OC)OC)(C)[O-])OC)OC	6.0999999	158882;10508331;10604140	KNApSAcK:(28113);Natural Products:(UNPD27010);PubChem:(158882 10508331 10604140)	32786	639.30687	825.92546875	10259_sirius_10992	10992
-8816	1	1	1	1	0.09421536291007836	-587.3212161753771	0.9999999999999999	39.17300448822099	C33H38N2O7	[M + Na]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	597.25772	673.4019995117187	7956_sirius_8457	8457
-8817	1	1	1	1	0.09419227726534715	-115.12479861545964	0.9999999999999999	94.72639724178832	C14H16O3	[M + H]+	ZHHUKOQYRGQWAS	InChI=1S/C14H16O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8H,1-4H3	Buten-1-one, 1-(5-acetyl-2-methoxyphenyl)-3-methyl-	CC(=CC(=O)C1=C(C=CC(=C1)C(=O)C)OC)C	2.70000005	14104352	COCONUT:(CNP0162448);Natural Products:(UNPD155518);PubChem:(14104352);SuperNatural:(SN00326665)	3178498	233.11763	602.025	6419_sirius_6768	6768
-8818	1	1	1	1	0.09419076526958957	-221.3597037534269	0.9999999999999999	31.308430685777864	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26327	725.4300000000001	8990_sirius_9601	9601
-8819	1	1	1	5	0.094166778969515	-315.500442442853	0.30301507537688444	6.620256099622933	C21H29N5O6	[M + H]+	HJTYJQVRIQXMHM	InChI=1S/C21H29N5O6/c22-8-4-3-7-16(21(31)32)25-20(30)17(10-18(27)28)26-19(29)14(23)9-12-11-24-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16-17,24H,3-4,7-10,22-23H2,(H,25,30)(H,26,29)(H,27,28)(H,31,32)	6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N	-0.829479218	18231531	PubChem:(18231531);COCONUT:(CNP0347969)	2097154	448.21836	245.1275	1268_sirius_1302	1302
-8820	1	1	1	1	0.09409897312400656	-384.4535761846791	0.9999999999999999	20.858636479086627	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.24763	642.868125	7336_sirius_7782	7782
-8821	1	1	1	4	0.09405625440566225	-479.113228954381	0.02160804020100503	70.6190511476652	C31H38N2O6	[M + H]+	XMQODGUTLZXUGZ	InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)	Daglutril	CCOC(=O)C(CCC1=CC=CC=C1)CC2(CCCC2)C(=O)NC3CCC4=CC=CC=C4N(C3=O)CC(=O)O	4.9000001	3038505;11541088;10153323;69591083	COCONUT:(CNP0304749);PubChem:(3038505 11541088 10153323 69591083);PubChem class - bio and metabolites;MeSH:(3038505);PubMed;PubChem class - drug	52428870	535.28097	526.0550000000001	4971_sirius_5181	5181
-8822	1	1	1	1	0.09405438660126468	-903.242422696002	0.9999999999999999	210.2308905622309	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42873	728.7361724961117	9049_sirius_9665	9665
-8823	1	1	1	1	0.09404277084809572	-355.1321191503275	0.9999999999999999	79.16368696447827	C14H21NO6	[M + H]+	ZJOVXIBMMPYJIH	InChI=1S/C14H21NO6/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)15(4-6-16)5-7-17/h8-9,16-17H,4-7H2,1-3H3	N-(3,4,5-Trimethoxybenzoyl)-diethanolamine	COC1=CC(=CC(=C1OC)OC)C(=O)N(CCO)CCO	-0.100000001	45010	PubChem:(45010);PubChem class - safety and toxic	67108866	300.14475	67.75163823532553	309_sirius_317	317
-8824	1	1	1	1	0.09404049497243515	-524.1414902622261	0.9999999999999999	73.09509495084608	C27H40N2O3	[M + H]+	QSUJIYAZJWDEJK	InChI=1S/C27H40N2O3/c1-18(2)25-14-22(15-26(30)28-16-20-9-11-24(32-4)12-10-20)19(3)13-23(25)17-29-27(31)21-7-5-6-8-21/h9-13,18,21-23,25H,5-8,14-17H2,1-4H3,(H,28,30)(H,29,31)	null	CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C3CCCC3	4.5999999	38027871	COCONUT:(CNP0211676);PubChem:(38027871);SuperNatural:(SN00027746);ZINC bio:(ZINC30880713)	3153922	441.31185	883.86375	11007_sirius_11787	11787
-8825	1	1	1	1	0.0940364242027368	-189.23641012459035	0.9999999999999999	77.46826819773145	C19H30O11	[M + H3N + H]+	HUVIXLWRQSMCLN	InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3	Secologanin dimethyl acetal	COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC	-0.800000012	157140;14192587	COCONUT:(CNP0135753);KNApSAcK:(31339);Natural Products:(UNPD196719 UNPD228128);PubChem:(157140 14192587);SuperNatural:(SN00159908);PubMed	3178578	452.21314	335.36625000000004	2559_sirius_2636	2636
-8826	1	1	1	1	0.09394583643016068	-211.25444028198268	0.9999999999999999	113.305423282449	C19H21NO5	[M + H]+	TUCZCPOWNSCPMQ	InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21)	N-[3-(1,3-dioxan-2-yl)phenyl]-3,4-dimethoxybenzamide	COC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C3OCCCO3)OC	2.5	6424525	COCONUT:(CNP0273947);Training Set;PubChem:(6424525)	2113538	344.1498	534.880625	5167_sirius_5391	5391
-8827	1	1	1	1	0.09393703292811013	-271.4006984162606	0.9999999999999999	91.25228457808667	C35H38N2O6	[M + H]+	MLNXJBWXCQOCIN	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(-)-Pedroamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC	5.5999999	184190;441063;5229482	COCONUT:(CNP0331173);Natural Products:(UNPD96012 UNPD95959);PubChem:(184190 441063 5229482);SuperNatural:(SN00310919 SN00251644);CHEBI:(845);KEGG:(C06512)	3178786	583.28126	732.6246874999999	9119_sirius_9743	9743
-8828	1	1	1	1	0.09392046367554945	-238.38352664444002	0.9999999999999999	80.91122994932076	C22H23NO4	[M + H]+	ZLWQLHUIGHEIHF	InChI=1S/C22H23NO4/c1-25-19-11-7-16(8-12-19)22(17-9-13-20(26-2)14-10-17)18(15-23)5-4-6-21(24)27-3/h7-14H,4-6H2,1-3H3	Methyl 5-cyano-6,6-bis(4-methoxyphenyl)-5-hexenoate	COC1=CC=C(C=C1)C(=C(CCCC(=O)OC)C#N)C2=CC=C(C=C2)OC	4.30000019	3087669	PubChem:(3087669);PubChem class - safety and toxic	67108866	366.1703	607.463125	6567_sirius_6934	6934
-8829	1	2	1	1	0.09391514364554925	-377.5744903220963	0.9999999999999999	23.579919171842405	C37H42N2O6	[M + H]+	VMGXSDYPKKPINM	InChI=1S/C37H42N2O6/c1-38-14-12-25-19-34(42-3)33(41)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3	Isodaurisoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)O)OC	6.4000001	180426;184874	COCONUT:(CNP0404723);KNApSAcK:(27612);Natural Products:(UNPD22663);PubChem:(180426 184874);SuperNatural:(SN00325928);KEGG Mine	8593113106	611.31237	675.045625	8002_sirius_8507	8507
-8830	1	1	1	1	0.09389682212414512	-96.6114709838391	0.9999999999999999	162.05580483949248	C15H22O2	[M - H2O + H]+	AJDMJBJWEHIWMK	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3	(8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde	CC1(CCCC2(C1CCC(=C2C=O)C=O)C)C	3.5	145814;53645676	COCONUT:(CNP0185521);KNApSAcK:(39450);PubChem:(145814 53645676);PubMed;KEGG Mine	8592031826	217.15901	629.9691210937499	7039_sirius_7446	7446
-8831	1	2	1	2	0.09386068361947184	-112.96478273069954	0.15979899497487438	119.1136052832043	C7H9N5O2	[M + Na]+	ZZESAIGPDOBLKZ	InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)	Oprea1_298061	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N	-0.669793427	95034;4739920	COCONUT:(CNP0317148);PubChem:(95034 4739920);ZINC bio:(ZINC18250788);PubChem class - bio and metabolites;PubChem class - safety and toxic;PubMed	85991490	218.06452	262.96625000000006	1475_sirius_1513	1513
-8832	1	1	1	1	0.0938096272792852	-144.56375696466418	0.9999999999999999	13.11345836780227	C22H28O7	[M + K]+	FIUKDYRAJAEJPH	InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3	5-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,3-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)OC)O)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770240;73834301	COCONUT:(CNP0144691);HMDB:(39350);Natural Products:(UNPD47366);PubChem:(21770240 73834301);SuperNatural:(SN00276836);PubChem class - bio and metabolites	19955722	443.14741	511.69500000000005	4692_sirius_4883	4883
-8833	1	1	1	1	0.09378956738749977	-93.7707497521951	0.9999999999999999	71.67665852023696	C19H20O6	[M + H3N + H]+	OEKOYDNDUSEWAD	InChI=1S/C19H20O6/c1-22-15-7-5-6-13(20)18(15)14(21)9-8-12-10-16(23-2)19(25-4)17(11-12)24-3/h5-11,20H,1-4H3	null	COC1=CC=CC(=C1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)O	3.79999995	24721391;53405584	COCONUT:(CNP0153998);PubChem:(24721391 53405584);SuperNatural:(SN00035008);ZINC bio:(ZINC48057074);additional	3678210	362.16035	255.152939453125	1393_sirius_1427	1427
-8834	1	1	1	1	0.09378693567385879	-404.16969253475685	0.9999999999999999	18.55711267468808	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.2477	696.9278515625001	8381_sirius_8936	8936
-8835	1	2	1	1	0.0937658075759112	-119.95887448869249	0.9999999999999999	64.4700642951021	C17H30O10	[M + H]+	YVFRKAACLWNICN	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h4-5,9-23H,2-3,6-8H2,1H3	null	CCCC=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.29999995	101852026	COCONUT:(CNP0130123);Natural Products:(UNPD71040);PubChem:(101852026);SuperNatural:(SN00286226)	3178498	395.19187	272.245	1625_sirius_1667	1667
-8836	1	1	1	1	0.09370042101034703	-478.7583167340613	0.9999999999999999	83.28334388227829	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39529	909.9275	11375_sirius_12193	12193
-8837	1	1	1	1	0.09365682930256818	-271.78999687240696	0.9999999999999999	75.45316320904637	C12H17NO5S	[M + H]+	OJHOGRODYNCEGX	InChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)	Butyl 5-sulphamoyl-o-anisate	CCCCOC(=O)C1=C(C=CC(=C1)S(=O)(=O)N)OC	1.60000002	104480	PubChem:(104480);NORMAN:(NS00032737)	262146	288.0906	179.6038575898903	705_sirius_725	725
-8838	1	4	1	5	0.09357589351281785	-248.64458090251455	0.03919597989949749	43.94405108121722	C33H27NO4	[M + Na]+	HWDROYVWHKGIOZ	InChI=1S/C33H27NO4/c1-34-30-16-10-24(32(35)18-8-22-4-12-26(37-2)13-5-22)20-28(30)29-21-25(11-17-31(29)34)33(36)19-9-23-6-14-27(38-3)15-7-23/h4-21H,1-3H3	3-(4-methoxyphenyl)-1-[6-[3-(4-methoxyphenyl)prop-2-enoyl]-9-methylcarbazol-3-yl]prop-2-en-1-one	CN1C2=C(C=C(C=C2)C(=O)C=CC3=CC=C(C=C3)OC)C4=C1C=CC(=C4)C(=O)C=CC5=CC=C(C=C5)OC	6.80000019	4584788;6156651	COCONUT:(CNP0287089);PubChem:(4584788 6156651);SuperNatural:(SN00077579);ZINC bio:(ZINC08740013)	3153922	524.18241	526.3399999999999	4974_sirius_5184	5184
-8839	1	1	1	1	0.09354690664146825	-683.7979519339212	0.9999999999999999	49.857424464985506	C33H38N2O7	[M + Na]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	597.2577	659.739891204834	7594_sirius_8049	8049
-8840	1	1	1	1	0.0934757524894489	-372.35760384790336	0.9994974874371858	43.59342268851783	C31H41NO4	[M + H]+	TXGZJQLMVSIZEI	InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)	Bardoxolone	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)O)C	6.4000001	400010;9848491;15511811;22267137;23654917;24896136;54596180;54672990;54672991;54672992;54672993;54673158;54673159;54673815;54673816;54673960;54673961;54673962;54674106;54674107;54674108;54675047;54675048;54675049;59203421;71081988;70940719;86311004;86328861;92974338;92974339;117705528;122129999;130324375;129317892;131632376;138107004	COCONUT:(CNP0019126);PubChem:(400010 9848491 15511811 22267137 23654917 24896136 54596180 54672990 54672991 54672992 54672993 54673158 54673159 54673815 54673816 54673960 54673961 54673962 54674106 54674107 54674108 54675047 54675048 54675049 59203421 71081988 70940719 86311004 86328861 92974338 92974339 117705528 122129999 130324375 129317892 131632376 138107004);ZINC bio:(ZINC38145542);additional;PubChem class - bio and metabolites;Training Set;PubMed;PubChem class - drug	52977730	492.31132	836.6825	10388_sirius_11130	11130
-8841	1	1	1	1	0.0934009827455552	-297.72798427547514	0.9999999999999999	41.07548899151794	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.28155	745.750625	9292_sirius_9931	9931
-8842	1	1	1	1	0.09339370691829037	-53.693684154296605	0.9999999999999999	197.3317032279041	C22H28O7	[M - H2O + H]+	JJVOBQHHQSQIMW	InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3	4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol	CC(C(C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	3.79999995	21770235;24066897;25751146;25751147	COCONUT:(CNP0305286);HMDB:(39349);Natural Products:(UNPD62175);PubChem:(21770235 24066897 25751146 25751147);SuperNatural:(SN00036559 SN00036561 SN00036560 SN00036562);ZINC bio:(ZINC13311404 ZINC13311406 ZINC13311408 ZINC13311410);PubChem class - bio and metabolites;PubMed	19963978	387.18071	583.4261718749999	6099_sirius_6428	6428
-8843	1	1	1	1	0.09337355744015134	-336.597432132737	0.9999999999999999	49.797654542513676	C30H50N2O3	[M + H]+	IGAXGECSCJPYKE	InChI=1S/C30H50N2O3/c1-19(31(6)7)25-21(34)16-28(5)23-11-10-22-26(3,18-35-20(2)33)24(32(8)9)12-13-29(22)17-30(23,29)15-14-27(25,28)4/h10-11,19,21-25,34H,12-18H2,1-9H3	crophylline-A	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)COC(=O)C)N(C)C)C)C)O)N(C)C	5.0	495201;11969974;101606429	COCONUT:(CNP0109203);Natural Products:(UNPD153045);PubChem:(495201 11969974 101606429);SuperNatural:(SN00316784)	3178498	487.39	793.32625	9889_sirius_10586	10586
-8844	1	1	1	1	0.09334789635694524	-399.345729034944	0.9999999999999999	26.75567818258253	C26H39NO4	[M + H]+	IPGLIOFIFLXLKR	InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3	Adaprolol	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O	4.99171591	60732;76956805;76956807	MeSH:(60732);PubChem:(60732 76956805 76956807);PubMed	70	430.29564	812.7075	10105_sirius_10825	10825
-8845	1	1	1	1	0.09333316460627918	-555.9143550930377	0.9984924623115576	46.72904302267598	C30H38N2O8	[M + H]+	DTXPJIMFCRPUBR	InChI=1S/C30H38N2O8/c1-17(2)27-22-13-23(28(35)37-7)30(36)11-10-29(5,40-30)25(14-21(22)18(3)12-24(27)38-19(4)33)39-26(34)9-8-20-15-32(6)16-31-20/h8-13,15-17,21-22,24-25,27,36H,14H2,1-7H3	null	CC1=CC(C(C2C1CC(C3(C=CC(O3)(C(=C2)C(=O)OC)O)C)OC(=O)C=CC4=CN(C=N4)C)C(C)C)OC(=O)C	3.0	9915657;22832501	COCONUT:(CNP0293225);Natural Products:(UNPD162825);PubChem:(9915657 22832501);SuperNatural:(SN00396832)	3178498	555.27079	531.19640625	5105_sirius_5325	5325
-8846	1	1	1	1	0.09328387344419913	-154.22484349429962	0.9999999999999999	190.00521834269045	C18H16O4	[M + H]+	MEZXYSSUYJRMBP	InChI=1S/C18H16O4/c1-11(17(21)13-3-7-15(19)8-4-13)12(2)18(22)14-5-9-16(20)10-6-14/h3-10,19-20H,1-2H3	null	CC(=C(C)C(=O)C1=CC=C(C=C1)O)C(=O)C2=CC=C(C=C2)O	3.20000005	11197216;85431897;101356830	COCONUT:(CNP0234031);Natural Products:(UNPD1317 UNPD222614 UNPD107968);PubChem:(11197216 85431897 101356830);SuperNatural:(SN00239389)	3178498	297.11259	503.54983398437497	4597_sirius_4779	4779
-8847	1	1	1	1	0.09325914879541758	-404.91675375234945	0.9999999999999999	60.54490149443439	C29H45NO3	[M + H]+	DXWZPQRKPXFQGC	InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3	Ecalcidene	CC(CCC(=O)N1CCCCC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	4.5	9955662;23724891;73946704;90919112;91300035;91388913	COCONUT:(CNP0074744);MeSH:(9955662);PubChem:(9955662 23724891 73946704 90919112 91300035 91388913);PubMed;CHEBI:(137136)	2097254	456.34764	988.435	12610_sirius_13587	13587
-8848	1	1	1	1	0.09324174895421777	-622.1478369983201	0.9999999999999999	112.16812203397569	C29H41NO3	[M + H]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	452.31615	990.9130029296875	12634_sirius_13615	13615
-8849	1	2	1	3	0.09323469153223396	-542.9035546867811	0.1633165829145729	16.01400119270715	C39H44N2O7	[M - H2O + Na]+	SVQMVSCWYACSCP	InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3	Thalidasin	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC	6.4000001	159795;417377;118701099	COCONUT:(CNP0269691);KNApSAcK:(1921);Natural Products:(UNPD20184 UNPD50101);PubChem:(159795 417377 118701099);SuperNatural:(SN00358008 SN00362803);CHEBI:(9512);MeSH:(159795);KEGG:(C09656);PubChem class - safety and toxic;PubMed	70287734	657.2943	680.56666015625	8128_sirius_8646	8646
-8850	1	1	1	1	0.09321679371445145	-675.2089738251468	0.9974874371859295	38.89166298217404	C32H38N2O10	[M + Na]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	633.24239	568.311875	5770_sirius_6061	6061
-8851	1	2	1	2	0.09315881313589215	-85.07896669780803	0.3959798994974874	9.802550863839539	C11H22O9	[M + Na]+	XKZOKVHVBVCYHA	InChI=1S/C11H22O9/c1-11(18,4-14)6(3-13)20-10-9(17)8(16)7(15)5(2-12)19-10/h5-10,12-18H,2-4H2,1H3	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl]oxyoxane-3,4,5-triol	CC(CO)(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O	-3.79999995	6325660;21680748;23304513	COCONUT:(CNP0333805);Natural Products:(UNPD155391);PubChem:(6325660 21680748 23304513);SuperNatural:(SN00262494)	3178498	321.11623	66.32593750000001	294_sirius_302	302
-8852	1	1	1	1	0.09314602304653782	-495.4576875202283	0.9999999999999999	91.66539338022505	C31H43NO5	[M + H]+	SIVNPBIWWXXOEF	InChI=1S/C31H43NO5/c1-23(33)22-32-27-10-6-9-25(19-27)8-5-4-7-24-15-17-31(35,18-16-24)21-28(34)13-11-26-12-14-29(36-2)30(20-26)37-3/h6,9-10,12,14-15,17,19-20,23-24,32-33,35H,4-5,7-8,11,13,16,18,21-22H2,1-3H3	null	CC(CNC1=CC=CC(=C1)CCCCC2CCC(C=C2)(CC(=O)CCC3=CC(=C(C=C3)OC)OC)O)O	6.2552681	""	COCONUT:(CNP0198434);SuperNatural:(SN00174951)	3145728	510.32199	922.34140625	11575_sirius_12421	12421
-8853	1	1	1	1	0.09311472417505688	-228.71292264420123	0.9999999999999999	90.54669625160962	C23H43NO3	[M + H]+	IYWTVBWXIUJHNJ	InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-20-17-18-21(24)23(26)27/h21H,2-20H2,1H3,(H,26,27)	N-stearoyl proline	CCCCCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O	7.22751904	118334;15221000;90103501	PubChem:(118334 15221000 90103501);NORMAN:(NS00057476)	262146	382.33197	765.2159375	9551_sirius_10214	10214
-8854	1	1	1	1	0.09309664374190771	-422.2218381284942	0.9999999999999999	50.551369461491355	C32H38N2O4	[M + H]+	VFAYVFXEKSOZAD	InChI=1S/C32H38N2O4/c1-19-7-6-8-24-15-23(18-35)21(3)30-28(16-22-17-33-27-10-5-4-9-26(22)27)34-31(38)32(24,30)29(37)12-11-25(36)14-20(2)13-19/h4-6,8-10,13,15,17,19,21,24,28,30,33,35H,7,11-12,14,16,18H2,1-3H3,(H,34,38)	null	CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)CC(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)CO	3.29999995	122180304;139583879	COCONUT:(CNP0353560);PubChem:(122180304 139583879);PubMed	2097218	515.29058	721.16	8925_sirius_9528	9528
-8855	1	1	1	1	0.09307396675084931	-250.30464356470145	0.9999999999999999	18.40953665168403	C25H42N2O3	[M + H]+	WDGNYSGWEPCUSE	InChI=1S/C25H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)26-21-17-22-27-24(29)19-20-25(27)30/h9-10,19-20H,2-8,11-18,21-22H2,1H3,(H,26,28)	(Z)-N-[3-(2,5-dioxopyrrol-1-yl)propyl]octadec-9-enamide	CCCCCCCCC=CCCCCCCCC(=O)NCCCN1C(=O)C=CC1=O	6.5999999	3023375;6366372;20836298	PubChem:(3023375 6366372 20836298);NORMAN:(NS00064961)	262146	419.32537	972.82375	12375_sirius_13303	13303
-8856	1	1	1	4	0.09301191280417496	-217.2915194859454	0.21557788944723622	45.40380279235258	C20H34O9	[M + H]+	DOMMIWPNHXWCPJ	InChI=1S/C20H34O9/c1-10(2)8-25-18-16(27-12(5)21)15(24)17(28-13(6)22)19(26-9-11(3)4)20(18)29-14(7)23/h10-11,15-20,24H,8-9H2,1-7H3	null	CC(C)COC1C(C(C(C(C1OC(=O)C)OCC(C)C)OC(=O)C)O)OC(=O)C	1.70000005	56840156	PubChem:(56840156);COCONUT:(CNP0194172)	2097154	419.22664	611.3115625	6639_sirius_7009	7009
-8857	1	1	3	3	0.09298962946819703	-243.07793986794374	0.9999999999999999	118.68891099658542	C42H67NO10	[M - H4O2 + H]+	RDECBWLKMPEKPM	InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3	Spinosyn D	CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C	4.80000019	183094;4487556;11722288;17999924;24781605;54758692;54758693;53327310;56841559;90163446;90442343;101025063;101427253;134611788;138115191	SuperNatural:(SN00288310);additional;MeSH:(183094);PubMed;NORMAN:(NS00003367);COCONUT:(CNP0331221);Natural Products:(UNPD96039);PubChem:(183094 4487556 11722288 17999924 24781605 54758692 54758693 53327310 56841559 90163446 90442343 101025063 101427253 134611788 138115191);CHEBI:(9232);KEGG:(C11056);PubChem class - safety and toxic;Biocyc:(CPD-13386)	71076198	710.46386	993.4152050781249	12662_sirius_13654	13654
-8858	1	1	1	1	0.09294372653655798	-449.32424155858536	0.9999999999999999	60.85895891825591	C24H35NO7	[M + H]+	TWCFECMVQLODGL	InChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)	null	CC1=CC2C(C(=C(C3C2(C(=O)NC3CC(C)C)OC(=O)C=CC(C(CC1)O)O)C)C)OO	0.800000012	139584619	PubChem:(139584619);COCONUT:(CNP0355472)	2097154	450.24892	535.6155468750001	5188_sirius_5416	5416
-8859	1	1	1	1	0.09290755431156235	-271.79003098652464	0.9999999999999999	66.02160618477332	C19H23NO6	[M + H]+	OFBVYBHRXNZMIG	InChI=1S/C19H23NO6/c1-12-14-8-7-13(25-2)10-16(14)26-19(24)15(12)11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)	6-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CC(=O)NCCCCCC(=O)O	1.60000002	1759047;1759048	COCONUT:(CNP0028142 CNP0222378);PubChem:(1759047 1759048);SuperNatural:(SN00055086);ZINC bio:(ZINC02103843)	3153922	362.16037	330.1825	2484_sirius_2558	2558
-8860	1	2	2	2	0.09286981388673315	-787.3326954983373	0.9999999999999999	199.04797402505878	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41714	980.5475	12475_sirius_13422	13422
-8861	1	1	1	1	0.09284822276176528	-388.03740608579614	0.9999999999999999	29.05713215225639	C30H32N2O8	[M + H]+	QRJRPWUABHMWAG	InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)	2-[4-[2-[3-[[2-[4-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]acetyl]amino]anilino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid	CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)OC(C)(C)C(=O)O	3.79999995	446603	PubChem:(446603);PubChem class - bio and metabolites	16777218	549.22444	587.7229687500001	6169_sirius_6503	6503
-8862	1	4	1	3	0.09282613086609441	-661.5779058878329	0.044221105527638194	36.370551446992835	C26H35NO7S	[M + H]+	CMGIINZLEYERNR	InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)	null	CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)O	5.0999999	91970425	PubChem:(91970425);PubChem class - bio and metabolites	16777218	506.22348	515.895	4793_sirius_4993	4993
-8863	1	1	1	1	0.09275013024815652	-324.14021893182644	0.9999999999999999	110.46162308436111	C19H21NO4	[M + H]+	DVXSMZNGDSFVMT	InChI=1S/C19H21NO4/c1-21-17-8-14-5-6-20(11-15(14)9-18(17)22-2)10-13-3-4-16-19(7-13)24-12-23-16/h3-4,7-9H,5-6,10-12H2,1-2H3	Oprea1_123701	COC1=C(C=C2CN(CCC2=C1)CC3=CC4=C(C=C3)OCO4)OC	3.0	751377;21769432	COCONUT:(CNP0177888);KNApSAcK:(27549);Natural Products:(UNPD139117);PubChem:(751377 21769432);SuperNatural:(SN00279247);ZINC bio:(ZINC00201150)	3186706	328.15501	430.645087890625	3647_sirius_3764	3764
-8864	1	1	1	1	0.09255884969518684	-289.0839469766346	0.9999999999999999	55.20909304316497	C28H28N2O4	[M + H]+	ZKOHXQGFGKJWGU	InChI=1S/C28H28N2O4/c1-3-5-15-33-27(31)21-17-25(29-23-13-9-7-11-19(21)23)26-18-22(28(32)34-16-6-4-2)20-12-8-10-14-24(20)30-26/h7-14,17-18H,3-6,15-16H2,1-2H3	dibutyl 2,2''-biquinoline-4,4''-dicarboxylate	CCCCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=NC4=CC=CC=C4C(=C3)C(=O)OCCCC	6.4000001	1896338	PubChem:(1896338);PubChem class - safety and toxic	67108866	457.2128	691.98408203125	8315_sirius_8864	8864
-8865	1	2	1	1	0.09253912235550833	-223.250160113999	0.9999999999999999	77.40809552938455	C23H32O12	[M + H3N + H]+	GKMJBKTWUROSQB	InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3	null	CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.60677135	""	COCONUT:(CNP0240781);Natural Products:(UNPD127913 UNPD138370)	2129920	518.22407	414.6511547851562	3483_sirius_3598	3598
-8866	1	1	1	1	0.09252590708778051	-324.24542460659916	0.9999999999999999	89.74674344262111	C33H48N2O2	[M + H]+	OCJADZHGQNQVFF	InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3	Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.4000001	204907	PubChem:(204907);PubChem class - safety and toxic	67108866	505.37949	956.493125	12138_sirius_13040	13040
-8867	1	1	1	1	0.09250397125105608	-359.11039978263557	0.04572864321608041	29.902250886273997	C14H18N6O3	[M + H]+	MQTXDDWOXDUGJU	InChI=1S/C14H18N6O3/c1-17-11-10(12(21)18(2)14(17)22)20(5-3-4-15)13(16-11)19-6-8-23-9-7-19/h3,5-9H2,1-2H3	3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)propanenitrile	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCC#N	-0.699999988	3154180	PubChem:(3154180);PubChem class - safety and toxic	67108866	319.15207	214.1398906326294	955_sirius_982	982
-8868	1	1	1	1	0.09249961363437434	-390.47499111008506	0.9999999999999999	52.863832478786	C33H45NO3	[M + H]+	BHOYQNMXDNWFSL	InChI=1S/C33H45NO3/c1-30(2)29-24-8-10-25(20-35)33(29,34)28-7-5-6-22-16-27(36)11-9-23(22)14-21-15-26(32(28,18-24)37-30)19-31(17-21)12-3-4-13-31/h9,11,16,21,24-26,28-29,35-36H,3-4,6,8,10,12-15,17-20,34H2,1-2H3	null	CC1(C2C3CCC(C2(C4C#CCC5=C(CC6CC(C4(C3)O1)CC7(C6)CCCC7)C=CC(=C5)O)N)CO)C	5.74586201	""	COCONUT:(CNP0165619 CNP0420052)	2097152	504.34757	983.64625	12527_sirius_13490	13490
-8869	1	1	1	1	0.09227022631642366	-343.6309728796432	0.9999999999999999	67.00689452731274	C32H34N2O6	[M + H]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	543.2496	640.83296875	7293_sirius_7731	7731
-8870	1	1	3	3	0.09223399155133208	-58.31716383564258	0.9999999999999999	135.42323168544152	C15H22O	[M - H2O + H]+	KXSUIPOSVGSLQP	InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3	Buddledin D	CC1=CCCC(=C)C2CC(C2CC1=O)(C)C	3.5	329720;5897944;5352041;5352042;5384208	COCONUT:(CNP0111458);KNApSAcK:(12488);Natural Products:(UNPD154043 UNPD13501 UNPD118358);PubChem:(329720 5897944 5352041 5352042 5384208);SuperNatural:(SN00267681 SN00283300 SN00317840);PubMed	3178578	201.16418	635.1598437499999	7170_sirius_7592	7592
-8871	1	1	3	3	0.09222091607205193	-78.9952929771081	0.9999999999999999	82.21862429148636	C13H12O2	[M + H]+	WMGUVQVDQWMMBL	InChI=1S/C13H12O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-8H,1-2H3	6-Methoxy-1-acetonaphthone	CC(=O)C1=CC=CC2=C1C=CC(=C2)OC	2.79999995	93967	NORMAN:(NS00033874);COCONUT:(CNP0128994);PubChem:(93967)	2359298	201.09112	388.530625	3197_sirius_3290	3290
-8872	1	1	1	4	0.09221479945897648	-230.3188436927793	0.44371859296482413	29.048260597022317	C21H20N2O4	[M + Na]+	KSINNJSNPXGHAP	InChI=1S/C21H20N2O4/c1-13-7-6-8-16(11-13)20(24)22-19-10-5-4-9-17(19)21(25)26-12-18-14(2)23-27-15(18)3/h4-11H,12H2,1-3H3,(H,22,24)	(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(3-methylbenzoyl)amino]benzoate	CC1=CC(=CC=C1)C(=O)NC2=CC=CC=C2C(=O)OCC3=C(ON=C3C)C	4.30000019	2568758	PubChem:(2568758);PubMed;CHEBI:(108391)	98	387.1297	452.45013671874995	3930_sirius_4063	4063
-8873	1	1	1	1	0.09221366087628181	-254.87631790673868	0.9999999999999999	58.30107788472915	C16H17NO5	[M + H]+	PCANYBSLNLPERI	InChI=1S/C16H17NO5/c1-11(18)17-14-10-12(5-8-15(19)21-2)4-6-13(14)7-9-16(20)22-3/h4-10H,1-3H3,(H,17,18)	methyl 3-[3-acetamido-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate	CC(=O)NC1=C(C=CC(=C1)C=CC(=O)OC)C=CC(=O)OC	1.70000005	2749813;5704983	COCONUT:(CNP0104002);PubChem:(2749813 5704983);SuperNatural:(SN00123794);ZINC bio:(ZINC03845227)	3153922	304.11854	257.08880498273186	1406_sirius_1442	1442
-8874	1	1	1	1	0.0921422807945016	-491.3916793930549	0.9999999999999999	69.30594467759762	C33H45NO4	[M + H]+	FLWFTYOZKWCBFU	InChI=1S/C33H45NO4/c1-4-21(9-8-20(2)3)18-28-33-15-12-23(19-26(33)31(35)38-28)24-10-11-25-27(37-32(36)29(25)30(24)33)7-5-6-22-13-16-34-17-14-22/h7,18-24,30,34H,4-6,8-17H2,1-3H3/p+1	null	CCC(CCC(C)C)C=C1C23CCC(C=C2C(=O)O1)C4C3C5=C(CC4)C(=CCCC6CC[NH2+]CC6)OC5=O	0.0	""	COCONUT:(CNP0095758 CNP0240566);SuperNatural:(SN00172853)	3145728	520.34283	787.06875	9830_sirius_10524	10524
-8875	1	1	1	1	0.0921317444522087	-470.35829305871084	0.9999999999999999	105.16513139030477	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30092	974.1875390625	12397_sirius_13328	13328
-8876	1	1	1	1	0.09208990959967776	-243.01852088050694	0.9999999999999999	88.30197765212807	C20H23NO4	[M + H]+	QXTMCJBWJIWNHB	InChI=1S/C20H23NO4/c1-23-18-7-4-15(12-19(18)24-2)13-21-20(22)8-5-14-3-6-17-16(11-14)9-10-25-17/h3-4,6-7,11-12H,5,8-10,13H2,1-2H3,(H,21,22)	null	COC1=C(C=C(C=C1)CNC(=O)CCC2=CC3=C(C=C2)OCC3)OC	2.9000001	71754917	COCONUT:(CNP0399599);PubChem:(71754917);SuperNatural:(SN00115726)	3145730	342.17027	574.0250000000001	5877_sirius_6176	6176
-8877	1	1	1	4	0.09207742802349224	-470.4845558767418	0.7085427135678393	22.021467375862688	C19H31N3O7S	[M + H]+	QYAMESKSGMTYBU	InChI=1S/C19H31N3O7S/c1-11(2)17(19(28)29-3)21-18(27)13-9-12(20-14(23)10-30-4)7-8-22(13)15(24)5-6-16(25)26/h11-13,17H,5-10H2,1-4H3,(H,20,23)(H,21,27)(H,25,26)	4-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4-[(2-methylsulfanylacetyl)amino]piperidin-1-yl]-4-oxobutanoic acid	CC(C)C(C(=O)OC)NC(=O)C1CC(CCN1C(=O)CCC(=O)O)NC(=O)CSC	0.400000006	3592051;7114701;7114702	COCONUT:(CNP0228802);PubChem:(3592051 7114701 7114702);SuperNatural:(SN00007238);ZINC bio:(ZINC04151729)	3153922	446.19448	635.96	7202_sirius_7630	7630
-8878	1	1	1	1	0.09204860903827912	-251.9731244165977	0.9999999999999999	59.00188207255357	C29H28O7	[M + H3N + H]+	POXCDQNGAHXIEU	InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3	[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate	CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3	6.5999999	1757893;3680577	COCONUT:(CNP0378958);PubChem:(1757893 3680577);SuperNatural:(SN00082334);ZINC bio:(ZINC08917835)	3153922	506.21786	425.37142578124997	3575_sirius_3690	3690
-8879	1	1	1	1	0.09203369167297444	-189.44777916920924	0.9999999999999999	90.04785889896735	C17H28O9	[M + Na]+	WTWRXXXNMXJOQP	InChI=1S/C17H28O9/c1-2-3-4-5-6-12(19)26-17-15-14(13(20)11(7-18)25-17)23-8-10(9-24-15)16(21)22/h10-11,13-15,17-18,20H,2-9H2,1H3,(H,21,22)	null	CCCCCCC(=O)OC1C2C(C(C(O1)CO)O)OCC(CO2)C(=O)O	0.800000012	24041580	COCONUT:(CNP0211018);PubChem:(24041580);SuperNatural:(SN00033143 SN00033145 SN00033142 SN00033144);ZINC bio:(ZINC35457066 ZINC35457070 ZINC35457072 ZINC35457076)	3153922	399.1618	268.135	1563_sirius_1603	1603
-8880	1	1	1	1	0.0920033809267431	-228.6855877139443	0.9999999999999999	29.491031464023216	C35H38N2O6	[M + Na]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	605.26276	748.2349999999999	9346_sirius_9991	9991
-8881	1	1	1	9	0.09193921558166818	-517.7402437129365	0.6386934673366834	33.53063779218233	C33H38N2O8	[M + H]+	FEWCKFKZLJXUMP	InChI=1S/C33H39N2O8/c1-8-19-17-35(3)27-15-22(19)31(30(37)41-7,18-42-29(36)20-9-12-25(39-5)26(13-20)40-6)32-16-28(35)43-33(27,32)34(2)24-11-10-21(38-4)14-23(24)32/h8-14,22,27-28H,15-18H2,1-7H3/q+1	Alstiphyllanine B	CC=C1C[N+]2(C3CC1C(C45C3(N(C6=C4C=C(C=C6)OC)C)OC2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)C	3.5	25227565;25242677;45270514;102285566	COCONUT:(CNP0077835);Natural Products:(UNPD108265 UNPD171597);PubChem:(25227565 25242677 45270514 102285566);SuperNatural:(SN00229122 SN00385226);PubMed	3178562	591.2706	673.72	7966_sirius_8468	8468
-8882	1	1	1	1	0.09192819940989108	-381.3466215535019	0.9999999999999999	77.89082400100978	C28H39NO4	[M + H]+	WOEDXTWDPRNPMZ	InChI=1S/C28H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-33-26-21-16-15-20-25(26)29-27(30)23-18-13-14-19-24(23)28(31)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,29,30)(H,31,32)	null	CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O	8.89999962	51001376	MeSH:(51001376);PubChem:(51001376);PubMed	70	454.29569	756.135	9448_sirius_10103	10103
-8883	1	1	1	1	0.09190087657087323	-429.2693347223245	0.9999999999999999	87.02800954717924	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32233	792.6102142333984	9884_sirius_10580	10580
-8884	1	1	1	1	0.0918434503892293	-459.97834934270907	0.9999999999999999	37.79480372063649	C31H36N2O4	[M + H]+	NJCOOKHVNGYBJN	InChI=1S/C31H36N2O4/c1-3-4-6-11-27(34)20-28(35)15-14-23-18-30(37-2)29(36)17-25(23)16-26-21-33-31(32)19-24(26)13-12-22-9-7-5-8-10-22/h5,7-10,14-15,17-19,21,36H,3-4,6,11-13,16,20H2,1-2H3,(H2,32,33)	null	CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1CC2=CN=C(C=C2CCC3=CC=CC=C3)N)O)OC	7.02666807	""	COCONUT:(CNP0093328 CNP0413476);SuperNatural:(SN00175052)	3145728	501.27564	722.6944140625001	8952_sirius_9559	9559
-8885	1	1	1	1	0.09181339541483946	-131.6303746182524	0.9984924623115576	15.491685029444449	C15H20O3	[M + Na]+	XWFDNJOSAQOKSJ	InChI=1S/C15H20O3/c16-14(17)11-15(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13,18H,2,5-6,9-11H2,(H,16,17)	3-Cyclohexyl-3-hydroxy-3-phenylpropanoic acid	C1CCC(CC1)C(CC(=O)O)(C2=CC=CC=C2)O	2.79999995	132877	MeSH:(132877);PubChem:(132877);PubMed	70	271.13098	492.58	4432_sirius_4597	4597
-8886	1	1	1	3	0.091743791893765	-591.9915150925083	0.6597989949748744	62.110623470985644	C34H32N6O6	[M + H]+	DMPXHEMGDYKSFL	InChI=1S/C34H32N6O6/c1-21(41)31(33(43)35-25-11-7-5-8-12-25)39-37-27-17-15-23(19-29(27)45-3)24-16-18-28(30(20-24)46-4)38-40-32(22(2)42)34(44)36-26-13-9-6-10-14-26/h5-20,31-32H,1-4H3,(H,35,43)(H,36,44)	2,2''-((3,3''-Dimethoxy(1,1''-biphenyl)-4,4''-diyl)bis(azo))bis(3-oxo-N-phenylbutyramide)	CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)OC)OC	6.69999981	110869;96570854;98048389;98048391	NORMAN:(NS00047935);PubChem class - safety and toxic;PubChem:(110869 96570854 98048389 98048391)	67371010	621.24509	508.1	4642_sirius_4829	4829
-8887	1	1	1	1	0.09166826424784216	-267.328032706965	5.025125628140704E-4	36.04587657914857	C17H26N2O6	[M + H]+	XCEPDLGXLQKFCO	InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21)	2-ethoxyethyl N-[3-(2-ethoxyethoxycarbonylamino)-4-methylphenyl]carbamate	CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC	1.89999998	330433	PubChem:(330433);NORMAN:(NS00004447)	262146	355.18692	343.4790625	2664_sirius_2743	2743
-8888	1	1	1	1	0.09163094532730283	-398.57865011142917	0.969849246231156	17.703288421334904	C15H18N2O6S	[M + K]+	PUJCFQUNEIBKJP	InChI=1S/C15H18N2O6S/c1-11(2)23-15-8-7-14(18)16(15)24(21,22)10-9-12-3-5-13(6-4-12)17(19)20/h3-6,9-11,15H,7-8H2,1-2H3	ACMC-20mkdr	CC(C)OC1CCC(=O)N1S(=O)(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]	2.0	3087425;6450622	PubChem:(3087425 6450622);PubChem class - safety and toxic	67108866	393.05101	488.03974609375	4375_sirius_4537	4537
-8889	1	1	1	1	0.09159106918889867	-523.9821484649123	0.9999999999999999	112.87173668252757	C29H43NO3	[M + H]+	ZKVHWSBWDRKUQM	InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33)	null	C1CC(=CC1CCCCCCC2CC(=CCCC(=O)[O-])CCC2C3=CC=C(C=C3)O)CC[NH3+]	0.0	""	COCONUT:(CNP0025420 CNP0098553);SuperNatural:(SN00164538)	3145728	454.33198	972.2497070312501	12369_sirius_13297	13297
-8890	1	1	1	1	0.09157685592913256	-351.6336040704148	0.9999999999999999	35.433853059456865	C18H23NO6	[M + H]+	COHUFMBRBUPZPA	InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3	Seneciphylline N-oxide	CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O	0.100000001	6442619;13258912;73179588;124842685;124842686;124928608;124935880;133561681;138111988	COCONUT:(CNP0346145);KNApSAcK:(26228);Natural Products:(UNPD60491 UNPD133478);PubChem:(6442619 13258912 73179588 124842685 124842686 124928608 124935880 133561681 138111988);SuperNatural:(SN00240475 SN00330257);CHEBI:(136404 136427);additional;PubChem class - safety and toxic;Training Set	70828082	350.16017	492.8126132774353	4438_sirius_4603	4603
-8891	1	1	1	1	0.09156252186599616	-161.00415837663044	0.992964824120603	54.961573928340684	C24H24N2O4	[M + H]+	RKVNZGRHBMPQFC	InChI=1S/C24H24N2O4/c1-18-8-11-21(12-9-18)29-17-24(27)26-25-15-20-10-13-22(23(14-20)28-2)30-16-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,26,27)	N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide	CC1=CC=C(C=C1)OCC(=O)NN=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC	4.69999981	4180930;6029936;9651655	PubChem:(4180930 6029936 9651655);PubChem class - safety and toxic	67108866	405.18207	364.205	2934_sirius_3019	3019
-8892	1	1	1	1	0.09151488339367926	-471.47145387038535	0.9999999999999999	70.8540399619569	C21H31NO4	[M + H]+	HFPIGPKLBNLZJZ	InChI=1S/C21H31NO4/c1-16(15-22-2)7-5-4-6-8-18(23)14-19(24)11-9-17-10-12-20(25)21(13-17)26-3/h9-13,16,22,25H,4-8,14-15H2,1-3H3/p+1	null	CC(CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC)C[NH2+]C	0.0	""	COCONUT:(CNP0032731 CNP0092169);SuperNatural:(SN00176955)	3145728	362.23329	697.6597265625	8406_sirius_8963	8963
-8893	1	1	1	1	0.09149577672189682	-314.6145236456094	0.9999999999999999	79.47291164876373	C39H44N2O6	[M + H]+	VNBSKOLSTYLJBG	InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3	7-O-Ethylfangchinoline	CCOC1=C(C=C2CCN(C3C2=C1OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C3)OC)C)OC)C)OC	6.69999981	3081672;10461755	MeSH:(3081672);PubChem:(3081672 10461755);PubMed	70	637.32794	677.1948905347795	8081_sirius_8598	8598
-8894	1	1	1	2	0.09149244092404898	-498.0011078817414	0.8889447236180905	35.365925041616094	C30H34N2O11	[M + H]+	VNOMSNHAOHVOPZ	InChI=1S/C30H34N2O11/c1-39-19-8-2-3-9-20(19)40-13-12-31-14-16(33)15-41-21-10-5-7-18-23(21)17-6-4-11-22(24(17)32-18)42-30-27(36)25(34)26(35)28(43-30)29(37)38/h2-11,16,25-28,30-36H,12-15H2,1H3,(H,37,38)	8-Hydroxycarvedilol O-glucuronide	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=C(N3)C(=CC=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)O	1.41801059	131981;53462211	MeSH:(131981);PubChem:(131981 53462211);PubMed	70	599.22423	576.405625	5947_sirius_6251	6251
-8895	1	4	1	6	0.09149224116897176	-342.088186624377	0.04020100502512562	39.28187169730866	C28H41N3O3	[M + H]+	FTLDJPRFCGDUFH	InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3	Betalgil	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	3.79999995	4621;71751357;134973977	SuperNatural:(SN00005940);ZINC bio:(ZINC03874585);additional;MeSH:(4621);PubMed;NORMAN:(NS00010381);COCONUT:(CNP0062331 CNP0335484);PubChem:(4621 71751357 134973977);CHEBI:(31947);PubChem class - bio and metabolites;KEGG:(C12552);PubChem class - safety and toxic;Training Set;PubChem class - drug	121397606	468.32197	917.4393749999999	11486_sirius_12317	12317
-8896	1	1	1	1	0.09146380424644283	-591.8213061202997	0.9728643216080404	41.081867466060274	C37H52N2O4	[M + Na]+	HLFDBGBBWUJBTJ	InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42)	1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NC6=CC=CC=N6)C)C)C)C	7.5999999	4334412;94855484;94855486;94855487;94855488;129449111;129449112;129449113;129449114	COCONUT:(CNP0017333);Training Set;PubChem:(4334412 94855484 94855486 94855487 94855488 129449111 129449112 129449113 129449114)	2113538	611.3826	754.9675	9438_sirius_10093	10093
-8897	1	1	1	1	0.0914180085041266	-211.46885500494437	0.0	25.956295366046447	C18H39NO6	[M + H]+	XZGIHWAIIZHXKX	InChI=1S/C18H39NO6/c1-4-20-13-16-23-10-7-19(8-11-24-17-14-21-5-2)9-12-25-18-15-22-6-3/h4-18H2,1-3H3	Tris(2-(2-ethoxyethoxy)ethyl)amine	CCOCCOCCN(CCOCCOCC)CCOCCOCC	0.5	3018623	PubChem:(3018623);NORMAN:(NS00058907)	262146	366.28527	263.220078125	1479_sirius_1517	1517
-8898	1	1	1	1	0.09137637292242624	-577.7469318344185	0.9999999999999999	90.82359518704031	C27H39NO3S	[M + H]+	NPTBAEOEUMZYQL	InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)	null	CCC(=O)NCCSC(=O)C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C	5.69999981	76871923	PubChem:(76871923);PubChem class - bio and metabolites	16777218	458.27254	936.3375	11804_sirius_12667	12667
-8899	1	1	1	1	0.09135633813284241	-115.59379019517144	0.9999999999999999	148.40610203332398	C12H14O4	[M + H]+	GQMRLYSXCICRFW	InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3	Maybridge1_004149	COC1=C(C(=C2C(=C1)CCC2=O)OC)OC	1.60000002	610210	COCONUT:(CNP0086254);PubChem:(610210);PubMed	2097218	223.09686	538.8064063262939	5268_sirius_5503	5503
-8900	1	1	1	1	0.09134673961797768	-522.6398647925358	0.9994974874371858	53.938399538428044	C25H35NO8	[M + H]+	IHRBCDQOWOHXDO	InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)	null	CC1C(CC(C(O1)OCCCCCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	3.20000005	86289897	COCONUT:(CNP0083077);PubChem:(86289897);CHEBI:(79371)	2097186	478.244	512.991650390625	4726_sirius_4919	4919
-8901	1	1	1	1	0.0913129476589082	-900.0465713424561	0.9999999999999999	159.69633166883747	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42751	844.1995640276186	10471_sirius_11214	11214
-8902	1	1	1	1	0.09127605969191468	-110.13623967131771	0.9999999999999999	58.627148727953234	C15H20O4	[M + Na]+	MCRUNOVHQUDYQM	InChI=1S/C15H20O4/c1-8-4-5-12(16)10(3)13(17)7-11-9(2)15(18)19-14(11)6-8/h6,11-14,16-17H,2-5,7H2,1H3	null	CC1=CC2C(CC(C(=C)C(CC1)O)O)C(=C)C(=O)O2	1.98613107	""	COCONUT:(CNP0211671);Natural Products:(UNPD140406);SuperNatural:(SN00309683)	3178496	287.12613	414.10231689453127	3477_sirius_3592	3592
-8903	1	1	1	1	0.09118225886911259	-130.2026518951123	0.9999999999999999	46.067713338799535	C9H11N3O4	[M + H]+	BWRXJVGKSNXVJG	InChI=1S/C9H11N3O4/c10-4-5-11-8-6(9(13)14)2-1-3-7(8)12(15)16/h1-3,11H,4-5,10H2,(H,13,14)	2-(2-aminoethylamino)-3-nitrobenzoic acid	C1=CC(=C(C(=C1)[N+](=O)[O-])NCCN)C(=O)O	0.00333871995	2771613;40634413	PubChem:(2771613 40634413);PubChem class - safety and toxic	67108866	226.08269	63.999765625	244_sirius_252	252
-8904	1	1	1	1	0.09115182832005293	-156.78170407693176	0.9994974874371859	13.735205556744324	C21H24O6	[M + Na]+	XUDZYVQTZDTQGU	InChI=1S/C21H24O6/c1-24-18-5-3-14(9-20(18)25-2)7-16(11-22)17(12-23)8-15-4-6-19-21(10-15)27-13-26-19/h3-6,8-10,16,22-23H,7,11-13H2,1-2H3	null	COC1=C(C=C(C=C1)CC(CO)C(=CC2=CC3=C(C=C2)OCO3)CO)OC	3.0	101916321	COCONUT:(CNP0303058);Natural Products:(UNPD112603);PubChem:(101916321);SuperNatural:(SN00317377)	3178498	395.1473	552.5875000000001	5541_sirius_5808	5808
-8905	1	1	1	1	0.09111822179563256	-552.8606879597085	0.9994974874371858	50.57033003556528	C17H12ClN3O6	[M + H]+	VTRDVRBVJGKWET	InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)	{5-Chloro-2-[(4-Cyano-3-Nitrobenzyl)carbamoyl]phenoxy}acetic Acid	C1=CC(=C(C=C1CNC(=O)C2=C(C=C(C=C2)Cl)OCC(=O)O)[N+](=O)[O-])C#N	2.4000001	53377509	PubChem:(53377509);PubChem class - bio and metabolites	16777218	390.04911	510.33	4660_sirius_4847	4847
-8906	1	1	1	1	0.09110426321589825	-470.08916116245825	0.9999999999999999	87.92887279998887	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30059	803.4075	9981_sirius_10688	10688
-8907	1	1	1	1	0.09108951334338602	-468.1853696425654	0.0	32.24816916223169	C22H14ClN3O5	[M + H]+	NLYLZICPZVEHCE	InChI=1S/C22H14ClN3O5/c23-15-8-11-18-19(12-15)24(16-4-2-1-3-5-16)20(27)13-21(28)25(18)22(29)14-6-9-17(10-7-14)26(30)31/h1-12H,13H2	7-chloro-1-(4-nitrobenzoyl)-5-phenyl-1,5-benzodiazepine-2,4-dione	C1C(=O)N(C2=C(C=CC(=C2)Cl)N(C1=O)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4	4.42730951	212753	PubChem:(212753);PubChem class - safety and toxic	67108866	436.06944	520.63115234375	4888_sirius_5093	5093
-8908	1	1	1	1	0.0910844315751978	-380.43787298412343	0.9999999999999999	58.647590040270416	C20H27NO8	[M + H]+	QYZUGPWAGWFQNV	InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3	Diacetylmonocrotaline	CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C	0.400000006	213104;268949;21140040	PubChem:(213104 268949 21140040);PubChem class - safety and toxic	67108866	410.18175	397.1775	3307_sirius_3412	3412
-8909	1	1	2	2	0.09106056640872881	-46.232850311899945	0.9999999999999999	194.00282102725683	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17472	736.4668753051758	9147_sirius_9772	9772
-8910	1	1	1	1	0.09105261393530582	-178.80221507709882	0.9999999999999999	102.52096086323054	C18H14N2O5	[M + H]+	DGWMXVXAFLSXOK	InChI=1S/C18H14N2O5/c1-2-24-14-8-5-13(6-9-14)18(21)25-17-15(20(22)23)10-7-12-4-3-11-19-16(12)17/h3-11H,2H2,1H3	7-nitroquinolin-8-yl 4-ethoxybenzoate	CCOC1=CC=C(C=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]	3.79999995	34428	PubChem:(34428);PubChem class - safety and toxic	67108866	339.09812	361.593816862051	2903_sirius_2988	2988
-8911	1	2	1	1	0.09103410995382137	-917.7085036482599	0.9999999999999999	204.39503875658878	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42851	787.9611717972607	9844_sirius_10540	10540
-8912	1	1	2	2	0.09101869402358205	-66.7067905538455	0.9999999999999999	161.09312193340105	C20H22O6	[M - H2O + H]+	PRIGOKTXLDIGNF	InChI=1S/C20H22O6/c1-24-18-6-4-12(9-17(18)22)7-14-11-26-20(23)15(14)8-13-3-5-16(21)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	null	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	101097988	COCONUT:(CNP0309867);Natural Products:(UNPD67653);PubChem:(101097988);SuperNatural:(SN00294227);KEGG Mine	8593113090	341.13877	498.01625	4538_sirius_4715	4715
-8913	1	1	1	1	0.09094570989706653	-407.01384081554346	0.9999999999999999	80.42540799507158	C20H32N2O6	[M + H]+	XIGXGXOCUDAHBK	InChI=1S/C20H32N2O6/c1-12(16-14(23)10-20(5,6)11-15(16)24)21-9-7-8-13(17(25)26)22-18(27)28-19(2,3)4/h13,23H,7-11H2,1-6H3,(H,22,27)(H,25,26)	null	CC(=NCCCC(C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O	2.0999999	135742645;135742658;137794994	PubChem:(135742645 135742658 137794994);COCONUT:(CNP0037863)	2097154	397.23386	430.03	3604_sirius_3720	3720
-8914	1	1	1	1	0.09084946145226666	-184.32610480307633	0.9999999999999999	82.4172423304891	C12H8O3	[M + H]+	IVUMRIXSXVKOMB	InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3	8-Methylpsoralen	CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	2.70000005	119073	COCONUT:(CNP0080247);MeSH:(119073);PubChem:(119073);PubMed;KEGG Mine	8592031814	201.05487	546.7191044580936	5407_sirius_5653	5653
-8915	1	1	1	1	0.0908296765427645	-460.4381784663652	0.9999999999999999	128.08896645269726	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39532	947.9675	11980_sirius_12868	12868
-8916	1	1	1	1	0.09082478827022658	-248.15780206845974	0.9999999999999999	74.56459177211627	C23H32O12	[M + H3N + H]+	GKMJBKTWUROSQB	InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3	null	CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.60677135	""	COCONUT:(CNP0240781);Natural Products:(UNPD127913 UNPD138370)	2129920	518.22386	404.21208128079775	3381_sirius_3492	3492
-8917	1	2	1	4	0.09081117054597206	-467.21422842677407	0.04572864321608041	66.98176003339707	C29H37N5O6	[M + Na]+	QNRCPRKMIVPFPY	InChI=1S/C29H37N5O6/c1-18(30)25(35)32-22(16-20-10-5-3-6-11-20)27(37)31-19(2)26(36)33-23(17-21-12-7-4-8-13-21)28(38)34-15-9-14-24(34)29(39)40/h3-8,10-13,18-19,22-24H,9,14-17,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)(H,39,40)	null	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)N	1.69501042	133084059	PubChem:(133084059);PubChem class - bio and metabolites	16777218	574.26427	646.8953125	7409_sirius_7857	7857
-8918	1	1	1	1	0.09077603504150888	-339.99205294737067	0.9999999999999999	72.8287851781722	C27H29NO6	[M + H]+	ZXSWZQSYZYMZKS	InChI=1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3	2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate	CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC	3.29999995	2926768;40446426;40446427;40446428;51392479	PubChem class - safety and toxic;Training Set;PubChem:(2926768 40446426 40446427 40446428 51392479);PubMed;additional	67649602	464.20733	687.447646484375	8251_sirius_8793	8793
-8919	1	1	1	1	0.09077472470673353	-364.4862913887868	0.9999999999999999	56.76949224943164	C15H23NO8	[M + H3N + H]+	OZAMFSFIKVSAHM	InChI=1S/C15H23NO8/c1-7-14(9(6-22-2)8(4-17)3-16-7)24-15-13(21)12(20)11(19)10(5-18)23-15/h3,10-13,15,17-21H,4-6H2,1-2H3	5-(Hydroxymethyl)-4-(methoxymethyl)-2-methyl-3-pyridinyl hexopyranoside	CC1=NC=C(C(=C1OC2C(C(C(C(O2)CO)O)O)O)COC)CO	-2.0999999	367862;14260867	COCONUT:(CNP0287974);Natural Products:(UNPD168694);PubChem:(367862 14260867);SuperNatural:(SN00271717)	3178498	363.17681	67.9875	312_sirius_320	320
-8920	1	1	1	1	0.09070895135890925	-296.3887306385463	0.9999999999999999	103.75373812125667	C16H14N2O6	[M + H]+	CYNAPIVXKRLDER	InChI=1S/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22)	N-Benzoyl-3-nitro-L-tyrosine	C1=CC=C(C=C1)C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)O	2.79999995	173707	MeSH:(173707);PubChem:(173707);PubMed	70	331.09309	84.91180441035695	530_sirius_541	541
-8921	1	1	1	1	0.09067133462340556	-228.3747347111161	0.9999999999999999	117.41560234394916	C18H25NO3	[M + Na]+	IFGLXSNEVZPIMD	InChI=1S/C18H25NO3/c1-20-13-4-5-18-6-7-19(17(18)9-13)11-12-8-15(21-2)16(22-3)10-14(12)18/h8,10,13,17H,4-7,9,11H2,1-3H3	null	COC1CCC23CCN(C2C1)CC4=CC(=C(C=C34)OC)OC	2.77571177	""	COCONUT:(CNP0159255);Natural Products:(UNPD226229)	2129920	326.17327	648.3399999999999	7453_sirius_7902	7902
-8922	1	1	1	1	0.09057753310018572	-232.12499997085072	0.9939698492462311	74.49674846442934	C11H15NO7	[M + H]+	OVPTZXRXNNJKSJ	InChI=1S/C11H15NO7/c13-5-6-18-7-8(14)1-4-11(17)19-12-9(15)2-3-10(12)16/h13H,1-7H2	Methoxypolyethylene glycol succinimidylsuccinate	C1CC(=O)N(C1=O)OC(=O)CCC(=O)COCCO	-2.0	127583	MeSH:(127583);PubChem:(127583);PubMed	70	274.09269	96.785	554_sirius_565	565
-8923	1	1	1	2	0.09056080599746814	-148.5150609167622	0.8733668341708544	26.465984769830335	C15H16N2O3	[M + Na]+	CPSIMDUNVYMPAH	InChI=1S/C15H16N2O3/c1-19-13-7-3-11(4-8-13)16-15(18)17-12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H2,16,17,18)	Oprea1_547168	COC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC	2.81227422	136951	PubChem class - safety and toxic;PubChem:(136951);PubMed	67108930	295.10569	284.11834228515625	1795_sirius_1842	1842
-8924	1	1	1	2	0.09054084342566579	-457.3736217199626	0.9713567839195981	44.70616640801896	C16H15NO6S	[M + H]+	ALVXQKMDYSIPTD	InChI=1S/C16H15NO6S/c1-10-6-16(19)23-14-7-12(2-3-13(10)14)22-8-15(18)17-11-4-5-24(20,21)9-11/h2-7,11H,8-9H2,1H3,(H,17,18)	N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NC3CS(=O)(=O)C=C3	0.600000024	17588963;25824829;25824831	PubChem:(17588963 25824829 25824831);COCONUT:(CNP0407756)	2097154	350.06959	208.2421875	915_sirius_941	941
-8925	1	1	1	2	0.09044414506055304	-296.1957832513856	0.9658291457286432	32.883128941969275	C26H24N4O2	[M + H]+	ASOFIIIPZQHNIF	InChI=1S/C26H24N4O2/c31-24(29-17-15-28(16-18-29)21-11-5-2-6-12-21)19-30-25(20-9-3-1-4-10-20)27-23-14-8-7-13-22(23)26(30)32/h1-14H,15-19H2	1-((4-Oxo-2-phenyl-3(4H)-quinazolinyl)acetyl)-4-phenylpiperazine	C1CN(CCN1C2=CC=CC=C2)C(=O)CN3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5	3.70000005	3053878	PubChem:(3053878);PubChem class - safety and toxic	67108866	425.19914	938.8525	11862_sirius_12736	12736
-8926	1	1	1	1	0.09042406115231036	-380.6579358663723	0.9999999999999999	121.35551015268952	C19H21NO4	[M + H]+	DVXSMZNGDSFVMT	InChI=1S/C19H21NO4/c1-21-17-8-14-5-6-20(11-15(14)9-18(17)22-2)10-13-3-4-16-19(7-13)24-12-23-16/h3-4,7-9H,5-6,10-12H2,1-2H3	Oprea1_123701	COC1=C(C=C2CN(CCC2=C1)CC3=CC4=C(C=C3)OCO4)OC	3.0	751377;21769432	COCONUT:(CNP0177888);KNApSAcK:(27549);Natural Products:(UNPD139117);PubChem:(751377 21769432);SuperNatural:(SN00279247);ZINC bio:(ZINC00201150)	3186706	328.15489	565.4749999999999	5739_sirius_6023	6023
-8927	1	1	1	1	0.09031914214944047	-298.8976005382939	0.9999999999999999	43.76193631021721	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28099	639.4265625	7270_sirius_7706	7706
-8928	1	6	1	7	0.09029587808170818	-345.42093865329474	0.0271356783919598	33.52658037764283	C27H16O5	[M + K]+	PSUZGVWIJHLJPR	InChI=1S/C27H16O5/c28-18-12-10-16(11-13-18)20-23-22-19-9-5-4-8-17(19)14-31-26(22)24(29)21(25(23)32-27(20)30)15-6-2-1-3-7-15/h1-13,28H,14H2	null	C1C2=CC=CC=C2C3=C(O1)C(=O)C(=C4C3=C(C(=O)O4)C5=CC=C(C=C5)O)C6=CC=CC=C6	4.60786581	""	COCONUT:(CNP0128717);Natural Products:(UNPD164332)	2129920	459.06164	528.7950000000001	5024_sirius_5235	5235
-8929	1	1	1	1	0.09022392531370178	-89.18862747352215	0.9999999999999999	9.055659618263949	C17H30O10	[M + Na]+	NVTNXPADRDASMP	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3	Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside	CCC=CCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.4000001	6507054;6444012;11560275;102358960;131751183	COCONUT:(CNP0152763);HMDB:(31690);Natural Products:(UNPD178983);PubChem:(6507054 6444012 11560275 102358960 131751183);SuperNatural:(SN00359125);additional;PubChem class - bio and metabolites;MeSH:(6444012 131751183);Training Set;PubMed	20496462	417.17399	286.72375	1840_sirius_1889	1889
-8930	1	1	1	1	0.09021352325254633	-409.45366847446377	0.9999999999999999	109.03160326493627	C28H37NO3	[M + H]+	OPBKCVBPFPSVJL	InChI=1S/C28H37NO3/c1-5-18(2)25-19(3)17-20-11-6-7-14-23(20)28(25,4)16-9-8-15-24(30)29-26(31)21-12-10-13-22(21)27(29)32/h5,8-9,15-17,20-23,25H,6-7,10-14H2,1-4H3	null	CC=C(C)C1C(=CC2CCCCC2C1(C)C=CC=CC(=O)N3C(=O)C4CCCC4C3=O)C	6.19999981	139587120	PubChem:(139587120);COCONUT:(CNP0354952)	2097154	436.28518	888.81890625	11076_sirius_11861	11861
-8931	1	1	3	3	0.09021116314119709	-57.912014695997314	0.9999999999999999	133.82706620427382	C15H22O	[M - H2O + H]+	KXSUIPOSVGSLQP	InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3	Buddledin D	CC1=CCCC(=C)C2CC(C2CC1=O)(C)C	3.5	329720;5897944;5352041;5352042;5384208	COCONUT:(CNP0111458);KNApSAcK:(12488);Natural Products:(UNPD154043 UNPD13501 UNPD118358);PubChem:(329720 5897944 5352041 5352042 5384208);SuperNatural:(SN00267681 SN00283300 SN00317840);PubMed	3178578	201.16422	811.355703125	10081_sirius_10799	10799
-8932	1	1	1	1	0.09018117651501735	-231.3955114096603	0.9999999999999999	102.63532072412094	C20H27NO3	[M + K]+	PXDVGFGXPVCNAB	InChI=1S/C20H27NO3/c1-5-15-12-20(24-4)16(13-19(15)23-3)10-11-21-14-17-8-6-7-9-18(17)22-2/h6-9,12-13,21H,5,10-11,14H2,1-4H3	null	CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC	4.0	118796522	NORMAN:(NS00017235);PubChem:(118796522);additional	786434	368.16248	714.02875	8795_sirius_9384	9384
-8933	1	1	1	1	0.09017519455668188	-221.5508376346521	0.9999999999999999	88.4877979609863	C18H23NO2	[M + H]+	MQCQTZCWPYIRJR	InChI=1S/C18H23NO2/c20-14-13-19-12-4-7-16-8-10-18(11-9-16)21-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,4,7,12-15H2	2-[3-(4-phenylmethoxyphenyl)propylamino]ethanol	C1=CC=C(C=C1)COC2=CC=C(C=C2)CCCNCCO	3.49622297	58231	PubChem:(58231);PubChem class - safety and toxic	67108866	286.18071	547.4878125	5416_sirius_5664	5664
-8934	1	5	1	1	0.09014395343660653	-427.4286021829746	0.9999999999999999	60.064550167054804	C40H54O8	[M + H3N + H]+	VLDNSSFDUTWSTR	InChI=1S/C40H54O8/c1-11-21(3)33(41)45-31-15-13-27-17-39(29(23(5)35(43)47-39)19-37(27,9)25(31)7)40-18-28-14-16-32(46-34(42)22(4)12-2)26(8)38(28,10)20-30(40)24(6)36(44)48-40/h11-12,25-28,31-32H,13-20H2,1-10H3	null	CC=C(C)C(=O)OC1CCC2CC3(C(=C(C(=O)O3)C)CC2(C1C)C)C45CC6CCC(C(C6(CC4=C(C(=O)O5)C)C)C)OC(=O)C(=CC)C	7.19999981	101517800;101517801	COCONUT:(CNP0379124);Natural Products:(UNPD88476 UNPD151463);PubChem:(101517800 101517801);SuperNatural:(SN00339605 SN00267471)	3178498	680.4165	949.205625	12007_sirius_12896	12896
-8935	1	1	1	1	0.09013747185492495	-584.6810867322425	0.9994974874371858	64.2521250194402	C22H24N4O8	[M + H]+	LNLHFBSZVCZTII	InChI=1S/C22H24N4O8/c23-13-7-11-4-5-15(27)16(9-11)34-12-3-1-2-10(6-12)8-14(22(32)33)25-21(31)17(26-20(13)30)18(28)19(24)29/h1-6,9,13-14,17-18,27-28H,7-8,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,32,33)	null	C1C(C(=O)NC(C(=O)NC(CC2=CC(=CC=C2)OC3=C(C=CC1=C3)O)C(=O)O)C(C(=O)N)O)N	-0.849953473	""	COCONUT:(CNP0231323);Natural Products:(UNPD49518);SuperNatural:(SN00395187)	3178496	473.16768	190.12625	758_sirius_778	778
-8936	1	1	1	1	0.09010452634542626	-479.2287833557109	0.9999999999999999	59.415351768587186	C16H21N3O5	[M + H]+	ZURFHPOOTDWHMI	InChI=1S/C16H21N3O5/c1-23-8-7-17-14(20)9-13-15(21)19(16(22)18-13)10-11-3-5-12(24-2)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,17,20)(H,18,22)	null	COCCNC(=O)CC1C(=O)N(C(=O)N1)CC2=CC=C(C=C2)OC	-0.300000012	75492081;110210100;124906637	PubChem:(75492081 110210100 124906637);COCONUT:(CNP0403990)	2097154	336.1559	323.01374999999996	2378_sirius_2447	2447
-8937	1	10	1	6	0.09010419777175535	-183.22185784375787	0.042211055276381915	17.322406636576048	C24H30O8	[M + K]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	485.15791	675.7455859375	8031_sirius_8540	8540
-8938	1	1	1	1	0.09005686404465374	-201.67493421763763	0.9999999999999999	91.67143828589134	C21H39NO2	[M + H]+	NNBNVJGHIBGDAW	InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3	Octadecyl cyanoacetate	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	7.62710094	3018289	PubChem:(3018289);NORMAN:(NS00061890)	262146	338.30557	929.3499999999999	11723_sirius_12580	12580
-8939	1	1	3	3	0.09005467566519212	-57.306616628889195	0.9999999999999999	121.70555773939408	C15H22O	[M - H2O + H]+	NNSAURXTYJMJBI	InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-9H2,1-4H3	null	CC1=C2CC(=C(C)C)C(=O)CC2(CCC1)C	3.5	23425257;101321344	COCONUT:(CNP0407029);KNApSAcK:(12739);Natural Products:(UNPD51628);PubChem:(23425257 101321344);SuperNatural:(SN00253658)	3178514	201.16429	666.2006250000001	7716_sirius_8184	8184
-8940	1	1	1	1	0.09003494387341793	-178.99149895864636	0.9999999999999999	54.754048490646184	C21H39NO2	[M + H]+	NNBNVJGHIBGDAW	InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3	Octadecyl cyanoacetate	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	7.62710094	3018289	PubChem:(3018289);NORMAN:(NS00061890)	262146	338.3058	959.440625	12169_sirius_13074	13074
-8941	1	1	1	1	0.09002032785317016	-195.97624196107566	0.0	37.84972805078621	C11H18N4O4	[M + Na]+	NZLBVURLEKAMKZ	InChI=1S/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)19/h3,5,9-10,16-17H,1-2,4,6-8H2	1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-3-ol	C1CC(CN(C1)CC(CN2C=CN=C2[N+](=O)[O-])O)O	0.0544481166	133895	MeSH:(133895);PubChem:(133895);PubMed	70	293.12182	451.92375000000004	3918_sirius_4050	4050
-8942	1	1	1	1	0.08998500510548339	-442.43550632250714	0.9969849246231155	48.050292665286825	C31H38N2O6	[M + H]+	BGUPGLQTKIOLGM	InChI=1S/C31H38N2O6/c1-20(2)38-24-12-8-22(9-13-24)26-18-28(34)32(30(26)36)16-6-5-7-17-33-29(35)19-27(31(33)37)23-10-14-25(15-11-23)39-21(3)4/h8-15,20-21,26-27H,5-7,16-19H2,1-4H3	1,1''-(1,5-Pentanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione)	CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C	4.0999999	3087708	PubChem:(3087708);PubChem class - safety and toxic	67108866	535.28092	579.31	5997_sirius_6314	6314
-8943	1	1	1	1	0.08992766385301836	-375.74756117506655	0.9999999999999999	72.52200459380505	C36H34O8	[M + H]+	PIRSHIRYPZZVSO	InChI=1S/C36H34O8/c1-37-27-20-29(39-3)33(41-5)32-25(27)19-26-24(18-17-22-13-9-7-10-14-22)31-28(38-2)21-30(40-4)34(42-6)35(31)44-36(26,43-32)23-15-11-8-12-16-23/h7-21,24H,1-6H3	null	COC1=CC(=C(C2=C1C=C3C(C4=C(C(=C(C=C4OC)OC)OC)OC3(O2)C5=CC=CC=C5)C=CC6=CC=CC=C6)OC)OC	7.11559582	""	COCONUT:(CNP0130837)	2097152	595.23322	525.06125	4961_sirius_5171	5171
-8944	1	1	1	1	0.08971371891356747	-329.61739417118196	0.9999999999999999	63.855252278119316	C38H44N2O6	[M + H]+	AQASRZOCERRGBL	InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3	Dauricine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	6.69999981	73400;235244;24721429;45358120;44144275;44394159	SuperNatural:(SN00337041 SN00157056 SN00236500);additional;MeSH:(73400 235244 24721429 45358120);PubMed;COCONUT:(CNP0269876 CNP0284882);KNApSAcK:(1845);Natural Products:(UNPD59167 UNPD15539);PubChem:(73400 235244 24721429 45358120 44144275 44394159);CHEBI:(4331);KEGG:(C09419);PubChem class - safety and toxic;Training Set	70828406	625.32787	800.922890625	9962_sirius_10669	10669
-8945	1	1	1	1	0.08967377118537942	-435.0475602595543	0.9999999999999999	55.53134998094176	C27H44N2O3	[M + H]+	UVCZBQKGSYAGJD	InChI=1S/C27H44N2O3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-29(25)13-15)11-22-19(17)12-24(28-32)23-10-16(30)8-9-26(22,23)2/h15-23,25,30-32H,4-14H2,1-3H3	(6aS,6bS,9S,9aS,15aS,15bR,16aS,Z)-3,9-dihydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(15bH)-one oxime	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=NO)C6C5(CCC(C6)O)C)(C)O	4.0999999	3708292;16394607;16396346;71964363;71964430;92341949;124747819;124747820;124747821;124747822;135638984	COCONUT:(CNP0040501 CNP0349126);PubChem:(3708292 16394607 16396346 71964363 71964430 92341949 124747819 124747820 124747821 124747822 135638984);SuperNatural:(SN00077449);ZINC bio:(ZINC08681860);additional	3678210	445.34301	921.6581249999999	11564_sirius_12407	12407
-8946	1	1	1	1	0.08962026406251607	-413.8303378239406	0.9452261306532664	24.3793625947808	C30H32N2O8	[M + H]+	QRJRPWUABHMWAG	InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)	2-[4-[2-[3-[[2-[4-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]acetyl]amino]anilino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid	CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)OC(C)(C)C(=O)O	3.79999995	446603	PubChem:(446603);PubChem class - bio and metabolites	16777218	549.22358	505.62125000000003	4613_sirius_4800	4800
-8947	1	1	3	3	0.08951993027867126	-447.6342489594313	0.9999999999999999	40.14695044619084	C35H49NO7	[M + H]+	ATTDURQKMQHLPP	InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3	null	CC(=O)C1CCC2C1(C(C(C3C2CC(C4C3(CCC(C4)N(C)C)C)OC(=O)C)OC(=O)CC5=CC=CC=C5)OC(=O)C)C	5.19999981	46939344;102049208	COCONUT:(CNP0131865);Natural Products:(UNPD3926);PubChem:(46939344 102049208)	2129922	596.35933	970.4975	12340_sirius_13264	13264
-8948	1	1	1	1	0.08949869358385662	-595.8912897157028	0.9999999999999999	160.9305081949797	C27H35NO3	[M + H]+	FFBLFSFSCNGUGS	InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)	null	CC=CC=CCC1CC=CC=C(C=CC=CC(C(C=C(C=CC=CC(=O)N1)C)O)O)C	5.0999999	76310274;132837455	COCONUT:(CNP0116306);MeSH:(132837455);Natural Products:(UNPD230313);PubChem:(76310274 132837455);PubMed	2129990	422.2698	907.81375	11341_sirius_12153	12153
-8949	1	2	1	3	0.08940968204841535	-424.1547205278179	0.23768844221105528	43.427834225057175	C41H81NO5	[M + H]+	DCFWIDOSTJOLCY	InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(45)41(47)42-37(36-43)35-40(46)38(44)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,37-40,43-46H,3-24,26,28-36H2,1-2H3,(H,42,47)	null	CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CC(C(CCCC=CCCCCCCCCC)O)O)CO)O	12.9209137	""	COCONUT:(CNP0421127);Natural Products:(UNPD225202)	2129920	668.6175	1020.41625	12936_sirius_13952	13952
-8950	1	1	1	1	0.08936164610576647	-782.6138623622668	0.9999999999999999	90.60594636385181	C44H76O10	[M + H3N + H]+	MMWHFGVWWYJORG	InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3	44-Methylneomaclafungin E	CCCC1C2CCC(C=CC=CCCC(C(C(CC(CC(C(C(C(C=CC(=O)OC1CC3(O2)CCC(C(O3)CC(C)O)C)C)O)C)O)OC)O)C)O)CC	8.0	71453431;139586958	COCONUT:(CNP0120528);Natural Products:(UNPD223130);PubChem:(71453431 139586958);PubMed	2129986	782.57766	988.0649999999999	12619_sirius_13597	13597
-8951	1	1	1	1	0.08934943751337077	-442.8982399636221	0.9999999999999999	81.02996944183138	C35H48O8	[M + H]+	REVXXXFTKGOVOZ	InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3	null	CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	5.0	132517414	MeSH:(132517414);PubChem:(132517414);PubMed	70	597.3425	942.91	11896_sirius_12772	12772
-8952	1	1	1	1	0.08930769481920674	-371.5631779549141	0.9999999999999999	80.71835125708257	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28083	673.1233538818359	7940_sirius_8440	8440
-8953	1	3	1	1	0.08925178959023515	-567.5873847005798	0.9618090452261306	13.326549613078509	C43H50N2O6	[M + Na]+	KYZREZCBRWRUIB	InChI=1S/C43H50N2O6/c1-44-24-30-18-31-9-6-14-42-16-15-41(50)23-32(46)20-33(28-12-13-36(47)39(19-28)51-2)27(17-26-7-4-3-5-8-26)10-11-29(25-45-42)40(41)43(31,42)35-22-38(49)37(48)21-34(30)35/h3-5,7-8,12-13,19,21-22,27,29-31,33,40,44-45,47-50H,6,9,14-18,20,23-25H2,1-2H3	null	CNCC1CC2CCCC34C2(C5C(CN3)C#CC(C(CC(=O)CC5(CC4)O)C6=CC(=C(C=C6)O)OC)CC7=CC=CC=C7)C8=CC(=C(C=C18)O)O	5.97943926	""	COCONUT:(CNP0024141 CNP0235624)	2097152	713.35664	728.105	9041_sirius_9657	9657
-8954	1	1	1	1	0.08925066539444176	-426.60787665749854	0.9999999999999999	21.3121731214272	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.24783	680.1	8117_sirius_8635	8635
-8955	1	2	1	1	0.08923606131722518	-320.6189441610124	0.984422110552764	35.66659748667735	C26H44N2O4	[M + H]+	LEBCFQBYEGVFRS	InChI=1S/C26H44N2O4/c1-17(25(31)28-13-15-32-16-14-28)20-9-11-26(3)12-10-21(18(2)22(26)23(20)29)27-24(30)19-7-5-4-6-8-19/h17-23,29H,4-16H2,1-3H3,(H,27,30)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)N3CCOCC3)O)C)NC(=O)C4CCCCC4	3.79999995	28962730;28962732;45361463	COCONUT:(CNP0230929);PubChem:(28962730 28962732 45361463);SuperNatural:(SN00025861 SN00025862);ZINC bio:(ZINC20466570 ZINC20466573)	3153922	449.33579	935.8399999999999	11790_sirius_12651	12651
-8956	1	8	1	1	0.08915940884820577	-371.12699725360176	0.9999999999999999	62.27695801106003	C37H42N2O6	[M + H]+	BURJAQFYNVMZDV	InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3	Daruisoline	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC	6.4000001	51106;5316323;13895814;13895815;125037915;124511419	COCONUT:(CNP0022259 CNP0291444);KNApSAcK:(25606);Natural Products:(UNPD148467);PubChem:(51106 5316323 13895814 13895815 125037915 124511419);SuperNatural:(SN00309327 SN00165285);MeSH:(51106);PubChem class - safety and toxic;PubMed;KEGG Mine	8660222038	611.3128	782.7775	9780_sirius_10470	10470
-8957	1	1	1	2	0.08914064499790487	-328.23218628484534	0.010552763819095477	37.03478084316818	C21H26N6O3	[M + H]+	OHFWURJZYSWHJY	InChI=1S/C21H26N6O3/c1-15-14-16-17(19(29)24(15)2)20(30)27(18(16)28)9-4-3-8-25-10-12-26(13-11-25)21-22-6-5-7-23-21/h5-7,14H,3-4,8-13H2,1-2H3	5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione	CC1=CC2=C(C(=O)N1C)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NC=CC=N4	0.600000024	3073575	PubChem:(3073575);PubChem class - safety and toxic	67108866	411.21344	453.364049911499	3942_sirius_4075	4075
-8958	1	1	1	7	0.08906257954383923	-272.7905454151575	0.7306532663316585	40.43455339475505	C28H27NO7	[M + H]+	RHGRWUORRVCQFS	InChI=1S/C28H27NO7/c1-31-19-7-5-17(6-8-19)11-23-26(30)20-9-10-22-21(27(20)36-23)15-29(16-35-22)14-18-12-24(32-2)28(34-4)25(13-18)33-3/h5-13H,14-16H2,1-4H3	(2Z)-2-(4-methoxybenzylidene)-8-(3,4,5-trimethoxybenzyl)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one	COC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C4=C(C=C3)OCN(C4)CC5=CC(=C(C(=C5)OC)OC)OC	4.69999981	17597378;72170041	COCONUT:(CNP0032977);PubChem:(17597378 72170041);SuperNatural:(SN00152330);ZINC bio:(ZINC13691560)	3153922	490.18683	623.3525	6883_sirius_7277	7277
-8959	1	1	1	1	0.08906198555959625	-185.35045085387745	0.9999999999999999	12.596484648290891	C13H15NO3	[M + Na]+	XTTVYPWUDNSTFW	InChI=1S/C13H15NO3/c1-4-9(2)12(15)14-11-8-6-5-7-10(11)13(16)17-3/h4-8H,1-3H3,(H,14,15)	L-Glutamic acid,5-(1-methylethyl) ester	CC=C(C)C(=O)NC1=CC=CC=C1C(=O)OC	2.48504686	5743853;53436874	PubChem:(5743853 53436874);NORMAN:(NS00060544)	262146	256.09469	357.956533203125	2848_sirius_2932	2932
-8960	1	1	1	5	0.08905980033325106	-206.0645680087741	0.48442211055276385	13.591884242772378	C23H22N4O3	[M + K]+	DEASGQIHHGBVEY	InChI=1S/C23H22N4O3/c1-14(28)12-24-20(29)13-27-19-9-5-3-6-15(19)16-10-11-26-22(21(16)27)25-18-8-4-2-7-17(18)23(26)30/h2-9,14,28H,10-13H2,1H3,(H,24,29)	null	CC(CNC(=O)CN1C2=CC=CC=C2C3=C1C4=NC5=CC=CC=C5C(=O)N4CC3)O	2.20000005	71825666;97425596;97425597	PubChem:(71825666 97425596 97425597);COCONUT:(CNP0307030)	2097154	441.13176	573.3240869140625	5860_sirius_6156	6156
-8961	1	2	3	9	0.0890158312230527	-255.76501892023592	0.26432160804020105	28.619112516131175	C12H8N4O5S	[M - H2O + H]+	FQSXGIMBMPMFTM	InChI=1S/C12H8N4O5S/c17-12(8-1-3-9(4-2-8)15(18)19)14-13-7-10-5-6-11(22-10)16(20)21/h1-7H,(H,14,17)	4-nitro-N''-[(5-nitro-2-thienyl)methylene]benzohydrazide	C1=CC(=CC=C1C(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])[N+](=O)[O-]	2.79999995	4984129;6241139;9599594	MeSH:(4984129);PubChem:(4984129 6241139 9599594);PubMed	70	303.01936	395.325	3284_sirius_3386	3386
-8962	1	7	1	7	0.08901118858716736	-765.5429783309885	0.010552763819095479	11.70775135080167	C33H50N4O7	[M + H]+	JUCMSWMQFOAGGF	InChI=1S/C33H50N4O7/c1-4-33(19-37-32(34)35-3)11-8-21-6-5-7-23-16-25(10-13-36-23)44-30-15-22(27(31(41)42)18-28(30)40)14-26(21)29(43-20(2)38)17-24(39)9-12-33/h15,18,21,23-26,29,31,36,39-42H,4-7,9-10,12-14,16-17,19H2,1-3H3,(H3,34,35,37)	null	CCC1(CCC(CC(C2CC3=CC(=C(C=C3C(O)O)O)OC4CCNC(C4)CCCC2C#C1)OC(=O)C)O)CNC(=NC)N	3.87475824	""	COCONUT:(CNP0052925 CNP0421133)	2097152	615.37258	951.3775	12044_sirius_12936	12936
-8963	1	1	1	1	0.08899432042087162	-399.59899153799637	0.0	29.76423265730689	C17H27N3O3	[M + H]+	LDXDSDSWWMTDPA	InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)	null	CC(C)(C)OC(=O)NCCCCCC(=O)NCC1=CN=CC=C1	1.70000005	91885508	PubChem:(91885508);PubMed;PubChem class - bio and metabolites	16777282	322.2134	102.27781250000001	575_sirius_587	587
-8964	1	1	1	1	0.08896867306331241	-376.58383404223275	0.9999999999999999	43.18158581240949	C24H38N2O3	[M + H]+	ORPHMWVSMAONSS	InChI=1S/C24H38N2O3/c1-5-12-29-23-15-17(2)21-7-6-20(16-22(21)19(23)4)18(3)24(27)25-8-9-26-10-13-28-14-11-26/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)	(2S)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-morpholin-4-ylethyl)propanamide	CCCOC1=C(C2=C(CCC(C2)C(C)C(=O)NCCN3CCOCC3)C(=C1)C)C	4.0999999	7135455;7135456	COCONUT:(CNP0092815);PubChem:(7135455 7135456);SuperNatural:(SN00026813);ZINC bio:(ZINC20504649)	3153922	403.29611	804.241328125	9997_sirius_10707	10707
-8965	1	1	1	5	0.08890078614479056	-620.5564410532571	0.7462311557788945	28.17797367442551	C34H39N5O4	[M + H]+	QYOWCAGNJDGPGP	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)	null	CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)OC1CN(C)CC5=CC=NC=C5)C(C)CO	3.9000001	44500335;44500836;44503990;44617069;44496339;44496756;44496819;54613916;71135314;75034916;90092612;134419971	PubChem:(44500335 44500836 44503990 44617069 44496339 44496756 44496819 54613916 71135314 75034916 90092612 134419971);CHEBI:(131111 128614 127979 126566 126169 130420 128288 126632)	34	582.30723	893.8575000000001	11144_sirius_11933	11933
-8966	1	1	1	3	0.08887984279995981	-250.97646146827208	0.9979899497487437	74.88687807337998	C28H54O9	[M + H3N + H]+	BZEKMHLUMPXWCA	InChI=1S/C28H54O9/c1-5-9-11-25(7-3)27(29)36-23-21-34-19-17-32-15-13-31-14-16-33-18-20-35-22-24-37-28(30)26(8-4)12-10-6-2/h25-26H,5-24H2,1-4H3	null	CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOC(=O)C(CC)CCCC	4.9000001	88283852	PubChem:(88283852);NORMAN:(NS00017707)	262146	552.41174	677.789453125	8076_sirius_8593	8593
-8967	1	1	1	1	0.08872142642418997	-299.6215172783266	0.9999999999999999	56.8903087669081	C36H38N2O6	[M + H]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	595.28117	699.8736711370946	8449_sirius_9008	9008
-8968	1	7	1	5	0.08865463581471988	-139.34255822811915	0.010050251256281409	3.263551838291722	C22H16N2O6	[M + K]+	DKCKVYZVRRUUQF	InChI=1S/C22H16N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)	Oprea1_473367	C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2NC(=O)C3=CC=CC=C3C(=O)O)C(=O)O	2.5999999	1011264;4151583	PubChem:(1011264 4151583);PubChem class - safety and toxic	67108866	443.0641	551.92875	5519_sirius_5784	5784
-8969	1	1	1	1	0.08864900040946991	-335.68817965762975	0.9999999999999999	58.22038574552439	C37H40N2O6	[M + H]+	KHNITWQNJMUVRC	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3	(-)-Thalictine	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC	6.30000019	181168;102148125	COCONUT:(CNP0218079);KNApSAcK:(29107);Natural Products:(UNPD112813 UNPD191699 UNPD82014);PubChem:(181168 102148125);SuperNatural:(SN00397212 SN00266362)	3178514	609.29676	703.5555078125001	8519_sirius_9085	9085
-8970	1	2	1	4	0.08862715255277447	-411.8148824899001	0.4603015075376884	38.59146475043747	C17H13NO6S	[M + H]+	KWXNAEXBUJFDAJ	InChI=1S/C17H13NO6S/c1-8-18-13(7-25-8)12-6-22-16-11(15(12)21)4-5-14(23-9(2)19)17(16)24-10(3)20/h4-7H,1-3H3	Oprea1_354547	CC1=NC(=CS1)C2=COC3=C(C2=O)C=CC(=C3OC(=O)C)OC(=O)C	2.20000005	1181809	COCONUT:(CNP0197694);PubChem:(1181809);SuperNatural:(SN00048761);ZINC bio:(ZINC00940957)	3153922	360.05307	483.65999999999997	4314_sirius_4470	4470
-8971	1	1	1	1	0.08853745333070209	-306.9451282554978	0.9999999999999999	115.01419014913135	C21H23NO4	[M + H]+	XVMRBCIOZSHWDS	InChI=1S/C21H23NO4/c1-13-8-15-11-20(25-4)21(26-5)12-16(15)17(22-13)9-14-6-7-18(23-2)19(10-14)24-3/h6-8,10-12H,9H2,1-5H3	Oprea1_008339	CC1=CC2=CC(=C(C=C2C(=N1)CC3=CC(=C(C=C3)OC)OC)OC)OC	4.30000019	429443	COCONUT:(CNP0306689);PubChem:(429443);SuperNatural:(SN00050542);ZINC bio:(ZINC01557421)	3153922	354.17046	729.97125	9077_sirius_9697	9697
-8972	1	1	1	1	0.08851357179618093	-413.042852855879	0.9999999999999999	19.626653072867207	C32H40N2O4	[M + Na]+	HNZFVHXWPXLMKY	InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-27-16-17-28(32(36)38-21-11-19-34(7-3)8-4)25-12-9-13-26(30(25)27)29(24)22-23/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3	27086-86-8 (di-hydrochloride)	CCN(CC)CCCOC(=O)C1=CC2=C(C=C1)C3=C4C2=CC=CC4=C(C=C3)C(=O)OCCCN(CC)CC	6.5	125112	MeSH:(125112);PubChem:(125112);PubMed	70	539.28854	614.0406640624999	6693_sirius_7068	7068
-8973	1	1	1	1	0.08847050050818636	-700.7617452342047	0.8502512562814071	52.41423918101646	C33H38N2O7	[M + Na]+	HUYGDQFSCQWBDU	InChI=1S/C33H38N2O7/c1-18-14-21(36)27-22(39-18)16-23-26(28(27)37)20-8-4-5-12-33(30(38)40-29(20)31(2,3)41-23)24(42-33)17-32(10-6-7-11-32)19-9-13-35-25(34)15-19/h9,13-16,20,24,29,37H,4-8,10-12,17H2,1-3H3,(H2,34,35)/p+1	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C4C3CCCCC5(C(O5)CC6(CCCC6)C7=CC(=[NH+]C=C7)N)C(=O)O4)(C)C)O	0.0	""	COCONUT:(CNP0010817 CNP0383366);SuperNatural:(SN00173990)	3145728	597.25735	644.4941015625	7380_sirius_7826	7826
-8974	1	1	1	1	0.08845523394110005	-339.1485994361135	0.9999999999999999	36.348158199518956	C17H19NO6	[M + H]+	ZVUJEENVXQANNH	InChI=1S/C17H19NO6/c1-21-13-5-4-11(8-14(13)22-2)6-7-18-17(20)15-9-12(19)16(23-3)10-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,20)	N-(3,4-dimethoxyphenethyl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide	COC1=C(C=C(C=C1)CCNC(=O)C2=CC(=O)C(=CO2)OC)OC	1.70000005	27378218	COCONUT:(CNP0397169);PubChem:(27378218);SuperNatural:(SN00092491);PubMed;ZINC bio:(ZINC16850758)	3153986	334.12927	400.25564453125	3332_sirius_3438	3438
-8975	1	1	1	1	0.08844765135861837	-241.34337911088983	0.9999999999999999	107.35057387469537	C19H21NO4	[M + H]+	DVXSMZNGDSFVMT	InChI=1S/C19H21NO4/c1-21-17-8-14-5-6-20(11-15(14)9-18(17)22-2)10-13-3-4-16-19(7-13)24-12-23-16/h3-4,7-9H,5-6,10-12H2,1-2H3	Oprea1_123701	COC1=C(C=C2CN(CCC2=C1)CC3=CC4=C(C=C3)OCO4)OC	3.0	751377;21769432	COCONUT:(CNP0177888);KNApSAcK:(27549);Natural Products:(UNPD139117);PubChem:(751377 21769432);SuperNatural:(SN00279247);ZINC bio:(ZINC00201150)	3186706	328.15529	652.974375	7526_sirius_7980	7980
-8976	1	1	1	1	0.08842906217187226	-376.9394441751663	0.9999999999999999	78.60117222894011	C24H36N2O3	[M + H]+	PYZKOIZVQCSZBO	InChI=1S/C24H36N2O3/c1-3-5-7-12-18-25(19-13-8-6-4-2)24(29)21-16-17-22(27)26(21)23(28)20-14-10-9-11-15-20/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3	1-benzoyl-n,n-dihexyl-5-oxoprolinamide	CCCCCCN(CCCCCC)C(=O)C1CCC(=O)N1C(=O)C2=CC=CC=C2	5.5	93741;21116959;92281322	PubChem:(93741 21116959 92281322);NORMAN:(NS00052526)	262146	401.28029	766.7212976551054	9582_sirius_10249	10249
-8977	1	1	1	1	0.08841413965207133	-324.51427438711045	0.9999999999999999	23.75043514448444	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.2318	611.6048437500001	6652_sirius_7023	7023
-8978	1	3	1	2	0.08834520773125774	-435.82572027216463	0.5693467336683418	133.10405537797982	C19H31N3O5	[M + Na]+	VVKGBMFZRIYBHZ	InChI=1S/C19H31N3O5/c1-11(23)22-6-4-12(5-7-22)20-10-16-18(25)19-15(27-16)8-14(26-19)9-17(24)21-13-2-3-13/h12-16,18-20,25H,2-10H2,1H3,(H,21,24)	null	CC(=O)N1CCC(CC1)NCC2C(C3C(O2)CC(O3)CC(=O)NC4CC4)O	-1.10000002	129602477	PubChem:(129602477);COCONUT:(CNP0015369)	2097154	404.21554	706.085	8591_sirius_9163	9163
-8979	1	1	1	1	0.08826937432400617	-813.5741347472061	0.9999999999999999	56.30536751853838	C33H38N2O7	[M + Na]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	597.25759	696.038828125	8378_sirius_8933	8933
-8980	1	1	1	1	0.08826272308107208	-677.6793666661845	0.9999999999999999	52.32501287107954	C27H37N5O7	[M + H]+	GREWKWJMNUPOMH	InChI=1S/C27H37N5O7/c1-30(2)14-15-31(3)23-24(33)22(21-16-38-25(23)39-21)32(26(34)28-17-6-10-19(36-4)11-7-17)27(35)29-18-8-12-20(37-5)13-9-18/h6-13,21-25,33H,14-16H2,1-5H3,(H,28,34)(H,29,35)	null	CN(C)CCN(C)C1C(C(C2COC1O2)N(C(=O)NC3=CC=C(C=C3)OC)C(=O)NC4=CC=C(C=C4)OC)O	2.4000001	45360547	PubChem:(45360547);COCONUT:(CNP0004273)	2097154	544.27781	218.26749999999998	991_sirius_1018	1018
-8981	1	2	1	1	0.0882494065051794	-879.4898752396074	0.9999999999999999	207.40421440283419	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42866	762.9021585464477	9526_sirius_10189	10189
-8982	1	1	1	1	0.08824011414486513	-319.93956021431853	0.9994974874371858	17.73153193874626	C26H35NO4	[M + Na]+	LYIIGTRGFXZVSE	InChI=1S/C26H35NO4/c1-28-22-11-9-18(14-23(22)29-2)8-10-21-19-15-24(30-3)25(31-4)16-20(19)26(17-27-21)12-6-5-7-13-26/h9,11,14-16,21,27H,5-8,10,12-13,17H2,1-4H3	1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,1''-cyclohexane]	COC1=C(C=C(C=C1)CCC2C3=CC(=C(C=C3C4(CCCCC4)CN2)OC)OC)OC	5.5	1426484;1426485;1426486;1426487;3775539;3995317	COCONUT:(CNP0130065 CNP0363925);PubChem:(1426484 1426485 1426486 1426487 3775539 3995317);SuperNatural:(SN00049828 SN00049827);ZINC bio:(ZINC01321260 ZINC01321261)	3153922	448.2464	852.78625	10594_sirius_11349	11349
-8983	1	1	1	1	0.08822621082959375	-399.643986204503	0.9999999999999999	101.17354582247141	C26H40N2O4	[M + H]+	YGTSSYGFAYSWDI	InChI=1S/C26H40N2O4/c29-25(12-8-6-4-2-1-3-5-7-10-23-20-31-14-15-32-23)27-17-21-16-22(19-27)24-11-9-13-26(30)28(24)18-21/h9,11,13,21-23H,1-8,10,12,14-20H2	3-[11-(1,4-dioxan-2-yl)undecanoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one	C1COC(CO1)CCCCCCCCCCC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3	3.9000001	3358938;16395577;25421982;25421984	COCONUT:(CNP0159234);PubChem:(3358938 16395577 25421982 25421984);SuperNatural:(SN00086054 SN00086053);ZINC bio:(ZINC12655256 ZINC12655260)	3153922	445.30672	729.44625	9066_sirius_9685	9685
-8984	1	1	1	1	0.08811173937298448	-250.27549436179694	0.9999999999999999	88.91868987485267	C15H17NO4	[M + Na]+	OPJGBIZKNKLMSX	InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3	Diacetoacetato-o-toluidide	CC1=CC=CC=C1N(C(=O)CC(=O)C)C(=O)CC(=O)C	1.10000002	99552	PubChem:(99552);NORMAN:(NS00036750)	262146	298.10563	488.0137823001435	4373_sirius_4535	4535
-8985	1	1	1	1	0.08811145371065196	-592.9333377217852	0.9999999999999999	32.5672506567199	C29H34N2O10	[M + H]+	BCZUKSPCTWDWMV	InChI=1S/C29H34N2O10/c1-19-12-13-21-7-4-11-26-28(21)29(35)40-23(10-5-8-22(30)9-6-16-38-31(36-3)41-26)17-27(34)39-24(14-15-25(19)33)18-37-20(2)32/h4-9,11-12,14-16,23-25,33H,10,13,17-18,30H2,1-3H3	null	CC1=CCC2=C3C(=CC=C2)ON(OC=CC=C(C=CCC(CC(=O)OC(C=CC1O)COC(=O)C)OC3=O)N)OC	3.79999995	21773594	COCONUT:(CNP0338628);Natural Products:(UNPD5073);PubChem:(21773594);SuperNatural:(SN00350671)	3178498	571.22971	431.87785270690915	3631_sirius_3748	3748
-8986	1	1	1	1	0.08808333273515849	-500.20246197540877	0.0	80.74760034126471	C27H37NO6	[M + H]+	VWOOUTZXHHVCRN	InChI=1S/C27H37NO6/c1-4-5-6-7-8-22-17(2)21-13-14-23(18(3)25(21)34-27(22)32)33-16-24(29)28-15-19-9-11-20(12-10-19)26(30)31/h13-14,19-20H,4-12,15-16H2,1-3H3,(H,28,29)(H,30,31)	4-[[[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid	CCCCCCC1=C(C2=C(C(=C(C=C2)OCC(=O)NCC3CCC(CC3)C(=O)O)C)OC1=O)C	5.5	4835840	COCONUT:(CNP0042644 CNP0224941);PubChem:(4835840);SuperNatural:(SN00079580);ZINC bio:(ZINC08789219)	3153922	472.27035	527.65671875	4997_sirius_5207	5207
-8987	1	1	1	1	0.08805029975880087	-130.4809819191095	0.9999999999999999	42.66724877218986	C22H26O7	[M + Na]+	NQDCTUUMEFECTD	InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3	Hernanol	COC1=CC(=CC(=C1OC)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)O)OC	3.5999999	641789;10862439;101259019	COCONUT:(CNP0104669);KNApSAcK:(43571);Natural Products:(UNPD176329);PubChem:(641789 10862439 101259019);SuperNatural:(SN00349181);PubChem class - bio and metabolites;MeSH:(641789);Plantcyc:(CPD-17594);PubMed;Biocyc:(CPD-17594)	20088918	425.15786	609.1424999999999	6596_sirius_6964	6964
-8988	1	1	1	3	0.08803707983001967	-557.5442803940223	0.8773869346733669	38.10731954248183	C25H30ClN3O5	[M + H]+	TZHOLYZUQCPXDH	InChI=1S/C25H30ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13,15,27H2,1H3,(H,28,30)(H,29,31)	null	COC1=CC2=C(C=C1)OCCCCOC3=C(C=C(CC(NC2=O)C(=O)NC4(CC4)CN)C=C3)Cl	3.0	132990902	PubChem:(132990902);PubChem class - bio and metabolites	16777218	488.19417	886.3299999999999	11036_sirius_11818	11818
-8989	1	1	1	1	0.08800421596825461	-428.9476130859315	0.9999999999999999	127.36558395861377	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.32776	732.380625	9117_sirius_9741	9741
-8990	1	1	1	1	0.08795163134517762	-332.4082542754948	0.9994974874371859	41.1340699455098	C26H35NO5	[M + Na]+	FHBWBSWLKAOTBM	InChI=1S/C26H35NO5/c1-19(32-26(28)22-16-23(29-2)25(31-4)24(17-22)30-3)15-21-11-8-13-27(18-21)14-12-20-9-6-5-7-10-20/h5-7,9-10,16-17,19,21H,8,11-15,18H2,1-4H3	1-(1-phenethylpiperidin-3-yl)propan-2-yl 3,4,5-trimethoxybenzoate	CC(CC1CCCN(C1)CCC2=CC=CC=C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC	5.19999981	3051274	PubChem:(3051274);PubChem class - safety and toxic	67108866	464.24132	791.5276464843749	9869_sirius_10565	10565
-8991	1	1	1	1	0.087949579188756	-615.7828409476115	0.9989949748743717	47.831113622410925	C35H48O8	[M + H3N + H]+	REVXXXFTKGOVOZ	InChI=1S/C35H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h12-19,23,26-27,29,31,36,40-41H,7-11,20-21H2,1-6H3	null	CCCCCCC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	5.0	132517414	MeSH:(132517414);PubChem:(132517414);PubMed	70	614.36955	938.415	11858_sirius_12731	12731
-8992	1	1	1	1	0.0879358147660811	-343.20658275166204	0.9999999999999999	60.42983518922556	C26H37NO4	[M + H]+	GUFHEIAUPRGDNQ	InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3	3-O-Methyl Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O	3.68564963	6712749;9979970;13324145;13324147;13324148;11373716;46193340;59270389;59273481;57864703;58320677;70642530;71750523;90352184;89947163;95162657;101194970;101750304;102378997;118081116;118083818;118245132;118368917;118490352;118490357;129031083;129031086;130206700;130206742;131706656;134308522	PubChem:(6712749 9979970 13324145 13324147 13324148 11373716 46193340 59270389 59273481 57864703 58320677 70642530 71750523 90352184 89947163 95162657 101194970 101750304 102378997 118081116 118083818 118245132 118368917 118490352 118490357 129031083 129031086 130206700 130206742 131706656 134308522);PubChem class - safety and toxic	67108866	428.28001	858.0316273498535	10667_sirius_11427	11427
-8993	1	1	1	1	0.08793294391445623	-196.28122433773802	0.9999999999999999	68.86451153330674	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05489	624.2417849174142	6925_sirius_7321	7321
-8994	1	1	1	1	0.08791388656406329	-122.1420301114104	0.9999999999999999	165.71408052253165	C13H12O2	[M + H]+	ROXWCQWMXHSVNZ	InChI=1S/C13H12O2/c1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11/h2-10H,1H3	2-Methoxydiphenyl ether	COC1=CC=CC=C1OC2=CC=CC=C2	3.45315027	248758	PubChem class - safety and toxic;PubChem:(248758);PubMed	67108930	201.09114	552.51828125	5527_sirius_5794	5794
-8995	1	1	2	2	0.0879079025016514	-55.33114710757617	0.9999999999999999	216.8729500416783	C15H20O4	[M - H2O + H]+	SDBHSYNLYKOZEJ	InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h9-13,16-17H,1-2,4-6H2,3H3	dentatin A	CC12CC(C3C(C1C(=C)CCC2O)OC(=O)C3=C)O	1.10000002	156601;9992967;14191278;44588119;50987396;101316912;102279298	COCONUT:(CNP0130793);KNApSAcK:(12981);Natural Products:(UNPD185574 UNPD130867 UNPD160520 UNPD82734 UNPD172281 UNPD5945);PubChem:(156601 9992967 14191278 44588119 50987396 101316912 102279298);SuperNatural:(SN00348532 SN00400945 SN00386050 SN00294294 SN00289662 SN00335613);PubMed	3178578	247.13307	500.0846875	4556_sirius_4736	4736
-8996	1	1	1	1	0.08786498770371806	-895.4275390518757	0.9999999999999999	199.77290553677807	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42896	752.3476761858399	9406_sirius_10057	10057
-8997	1	1	1	1	0.08784978414749937	-389.0682790755712	0.9994974874371859	37.52000816322896	C27H41NO8	[M + H]+	HJCZOTBHYAPUHT	InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)	Dorrigocin A	CC(C=C(C)C(C(C)C(=O)CCCC1CC(=O)NC(=O)C1)O)C(C(C=CCCC=CC(=O)O)OC)O	1.70000005	9849125;40469187;44543739;44543743;49828048;49828049;51668710;51668712;51668714;98642745;124871336;124871337;124871338	COCONUT:(CNP0060942 CNP0198225);Natural Products:(UNPD21045 UNPD129330 UNPD36774);PubChem:(9849125 40469187 44543739 44543743 49828048 49828049 51668710 51668712 51668714 98642745 124871336 124871337 124871338);SuperNatural:(SN00036769 SN00036768 SN00036770 SN00030614 SN00030613 SN00397223 SN00247815 SN00030612 SN00271197 SN00006115);ZINC bio:(ZINC03946015 ZINC13907694 ZINC13907695 ZINC13907696 ZINC33991186 ZINC33991187 ZINC33991188);MeSH:(44543743);Training Set;PubMed	3203142	508.29106	664.47	7678_sirius_8142	8142
-8998	1	1	1	1	0.08781667743868316	-74.24768630791291	0.9999999999999999	224.4050476268078	C15H24O2	[M + H]+	QCTCLSCIOSFPNY	InChI=1S/C15H24O2/c1-9-5-6-13(16)10(2)14(17)7-12-11(9)8-15(12,3)4/h10-13,16H,1,5-8H2,2-4H3	null	CC1C(CCC(=C)C2CC(C2CC1=O)(C)C)O	2.97270656	""	COCONUT:(CNP0226413);Natural Products:(UNPD107058);SuperNatural:(SN00318768)	3178496	237.1854	649.3343359375	7501_sirius_7955	7955
-8999	1	1	1	1	0.08776672030578972	-534.8900870300978	0.9999999999999999	82.13543981600623	C36H42N2O6	[M + H]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	599.31234	766.242861328125	9567_sirius_10232	10232
-9000	1	1	1	1	0.08771411593130218	-477.9744447506774	0.9999999999999999	91.01632584898722	C26H42N2O3	[M + H]+	PXFREMDLZGMNSU	InChI=1S/C26H42N2O3/c1-18(2)28-22-16-24(3,4)21-15-25(5,30)13-14-26(21,22)12-11-23(29)27-17-19-7-9-20(31-6)10-8-19/h7-10,18,21-22,28,30H,11-17H2,1-6H3,(H,27,29)	null	CC(C)NC1CC(C2C1(CCC(C2)(C)O)CCC(=O)NCC3=CC=C(C=C3)OC)(C)C	3.79999995	25339654	COCONUT:(CNP0064281);PubChem:(25339654);SuperNatural:(SN00019035);ZINC bio:(ZINC12531617)	3153922	431.32717	856.9830487060547	10642_sirius_11402	11402
-9001	1	1	2	3	0.08770001872550247	-79.05143240370779	0.9999999999999999	88.71309560145862	C20H34O17	[M - H4O2 + H]+	SSTRHYGKXBFFON	InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2	alpha-1,5-L-Arabinotetraose	C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)O)O)O)O)O)O)O)O)O)O	-6.5999999	53477668;72734308;74539968;91845448	KEGG:(C20572);PubChem:(53477668 72734308 74539968 91845448);CHEBI:(62970)	290	511.16646	69.39	344_sirius_352	352
-9002	1	1	1	1	0.08767617750827292	-253.68297662212086	0.9999999999999999	160.73360193066463	C16H25NO3	[M + H]+	KJKPLXHQKKPHTL	InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-10-11-12-15(19)17-13-16(2,20)14-18/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,17,19)	null	CC=CC=CC=CCCC=CC(=O)NCC(C)(CO)O	1.79999995	76331637	COCONUT:(CNP0237681);Natural Products:(UNPD227967);PubChem:(76331637);PubMed	2129986	280.19134	466.845	4106_sirius_4248	4248
-9003	1	1	1	1	0.08766469492891955	-116.79612892524554	0.9999999999999999	38.73814117820127	C21H22O6	[M + Na]+	AHYFOLSREXSDSJ	InChI=1S/C21H22O6/c1-12(20(22)14-5-7-16(24-3)18(9-14)25-4)13(2)21(23)15-6-8-17-19(10-15)27-11-26-17/h5-10,12-13H,11H2,1-4H3	null	CC(C(C)C(=O)C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC3=C(C=C2)OCO3	3.89876914	""	COCONUT:(CNP0301115);Natural Products:(UNPD57153 UNPD65586);SuperNatural:(SN00236842 SN00293774)	3178496	393.1312	579.8072314453125	6024_sirius_6345	6345
-9004	1	1	1	1	0.08763467192153401	-417.8476131257764	0.9999999999999999	102.55137797198795	C24H35NO6	[M + H]+	LSBVKORITUHVTC	InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)	2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]-N-propan-2-ylacetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC(C)C)OC)C(=O)O1	4.19999981	4964692;7094847	COCONUT:(CNP0325071);PubChem:(4964692 7094847);SuperNatural:(SN00073221);PubMed;ZINC bio:(ZINC04085279)	3153986	434.25458	559.961953125	5641_sirius_5918	5918
-9005	1	1	1	3	0.08763013193783308	-485.64301685170955	0.9984924623115576	33.201169603171344	C25H32N4O9S	[M + H]+	YTBVPOCZQCDXAS	InChI=1S/C25H32N4O9S/c1-13-8-7-9-18(10-13)35-12-20-27-28-25(29(20)6)39-24-21(26-14(2)30)23(37-17(5)33)22(36-16(4)32)19(38-24)11-34-15(3)31/h7-10,19,21-24H,11-12H2,1-6H3,(H,26,30)	[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxan-2-yl]methyl acetate	CC1=CC(=CC=C1)OCC2=NN=C(N2C)SC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C	1.20000005	17571912;45371543;98221598;98221599;98221600;98221601;100888647;124816150;124816152;124816153	COCONUT:(CNP0402503);PubChem:(17571912 45371543 98221598 98221599 98221600 98221601 100888647 124816150 124816152 124816153);SuperNatural:(SN00111633);ZINC bio:(ZINC70712221)	3153922	565.19729	360.79499999999996	2889_sirius_2974	2974
-9006	1	1	1	1	0.08759144264023971	-362.1438275671445	0.9999999999999999	76.6114352296614	C26H37NO4	[M + H]+	IGJZWRNLGLPQPE	InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine	CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.5	3147831;7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766	COCONUT:(CNP0063205 CNP0186264);PubChem:(3147831 7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766);SuperNatural:(SN00068319 SN00068317 SN00068316 SN00068318);ZINC bio:(ZINC04027902 ZINC04027903 ZINC04027904 ZINC04027905)	3153922	428.28005	777.90296875	9724_sirius_10407	10407
-9007	1	1	1	1	0.08757780458179776	-270.11406639836457	0.9999999999999999	21.36952313855636	C32H46N2O2	[M + Na]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	513.34573	898.0699999999999	11193_sirius_11986	11986
-9008	1	1	1	1	0.08755795024817248	-243.52661625586381	0.9999999999999999	32.17692264036471	C18H21NO6	[M + Na]+	SIFBHIPNISTHHU	InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20)	N-(2,5-dimethoxyphenyl)-3,4,5-trimethoxybenzamide	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.5999999	1809681	COCONUT:(CNP0010233);PubChem class - safety and toxic;Training Set;PubChem:(1809681)	69222402	370.12661	511.8303125	4695_sirius_4886	4886
-9009	1	1	1	1	0.0875175484555388	-302.5004942357948	0.9989949748743717	60.45013304052508	C14H21NO6	[M + H]+	NQLDLHAGFBEZDI	InChI=1S/C14H21NO6/c1-14(2,3)21-13(18)15-9-5-6-10(7-9)20-12(17)8-11(16)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)	null	CC(C)(C)OC(=O)NC1CC(C=C1)OC(=O)CC(=O)OC	1.5	44825469	COCONUT:(CNP0071206);PubChem:(44825469);PubMed	2097218	300.14493	105.002587890625	587_sirius_600	600
-9010	1	1	1	1	0.08751291471838701	-143.1048537829617	0.9999999999999999	80.27286910037212	C29H28O7	[M + Na]+	PABWEOHYXHAQJG	InChI=1S/C29H28O7/c1-29(2,3)19-9-7-17(8-10-19)28(31)35-20-11-12-21-23(15-20)36-26(27(21)30)14-18-13-24(33-5)25(34-6)16-22(18)32-4/h7-16H,1-6H3	[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate	CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4OC)OC)OC)O3	6.5999999	2017124;4213594	COCONUT:(CNP0027099);PubChem:(2017124 4213594);SuperNatural:(SN00151531);ZINC bio:(ZINC11869415)	3153922	511.17308	724.3687499999999	8986_sirius_9597	9597
-9011	1	2	1	1	0.0875000509318223	-1009.7647783656266	0.9999999999999999	26.821840102055447	C36H35NO7	[M + H]+	LXESRBFDJFLHML	InChI=1S/C36H35NO7/c1-16(2)25-21-12-18(5)27(33(41)29(21)23(31(39)35(25)43)14-37-20-10-8-7-9-11-20)28-19(6)13-22-26(17(3)4)36(44)32(40)24(15-38)30(22)34(28)42/h7-17,39-44H,1-6H3	null	CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=O)O)O)C(C)C)O)O	8.19999981	133824	MeSH:(133824);PubChem:(133824);PubMed	70	594.24927	870.4875	10834_sirius_11605	11605
-9012	1	1	1	1	0.08749528558655405	-225.44074266982727	0.9984924623115576	52.701514091948575	C29H45NO4	[M + Na]+	RIXBDEMMKVCRIM	InChI=1S/C29H45NO4/c1-3-4-7-10-25(31)17-15-24-16-20-28(32)27(24)11-8-5-6-9-12-29(33)30-22-21-23-13-18-26(34-2)19-14-23/h13-15,17-19,24-25,27,31H,3-12,16,20-22H2,1-2H3,(H,30,33)	7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=C(C=C2)OC)O	5.80000019	3664333;16396827;71964320	COCONUT:(CNP0366907);PubChem:(3664333 16396827 71964320);SuperNatural:(SN00086411);ZINC bio:(ZINC12659515)	3153922	494.32469	971.6828125	12368_sirius_13296	13296
-9013	1	1	1	1	0.08748008845761743	-104.84064690533745	0.9999999999999999	58.47597839956751	C14H12O3	[M + H]+	JFPVSZXZHHOWMI	InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)	Ambcb4400433	COC1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O	3.0	2759550;7021702	PubChem class - safety and toxic;PubChem:(2759550 7021702);PubChem class - bio and metabolites	83886082	229.08614	686.5625	8225_sirius_8762	8762
-9014	1	1	1	1	0.08744159436897175	-901.3418326362198	0.9999999999999999	61.75940235305213	C37H44N2O6	[M + H]+	WJWXFUULJQRTHL	InChI=1S/C37H44N2O6/c1-3-4-5-6-7-11-22-44-28-16-14-26(15-17-28)29(23-34(43)39-20-18-38(2)19-21-39)35-30(40)24-31(41)36-32(42)25-33(45-37(35)36)27-12-9-8-10-13-27/h8-10,12-17,24-25,29,40-41H,3-7,11,18-23H2,1-2H3	null	CCCCCCCCOC1=CC=C(C=C1)C(CC(=O)N2CCN(CC2)C)C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=CC=C5)O)O	7.4000001	71825633;97960412;97960413	PubChem:(71825633 97960412 97960413);COCONUT:(CNP0120114)	2097154	613.32804	823.3346875	10229_sirius_10962	10962
-9015	1	1	1	1	0.08742872797108721	-463.7207298635334	0.9999999999999999	37.55093393989584	C32H31NO6	[M + H]+	OREPXZDJHRAREJ	InChI=1S/C32H31NO6/c34-31(35)25-11-9-23(10-12-25)24-13-17-27(18-14-24)38-21-5-1-2-6-22-39-28-19-15-26(16-20-28)33-30-8-4-3-7-29(30)32(36)37/h3-4,7-20,33H,1-2,5-6,21-22H2,(H,34,35)(H,36,37)	2-[4-[6-[4-(4-carboxyphenyl)phenoxy]hexoxy]anilino]benzoic acid	C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)OCCCCCCOC3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O	7.80000019	6102827	PubChem:(6102827);PubChem class - bio and metabolites	16777218	526.22291	771.61765625	9629_sirius_10298	10298
-9016	1	1	1	1	0.08735410763271338	-332.34415429081946	0.9999999999999999	20.99132687728278	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.23168	641.1243749999999	7301_sirius_7741	7741
-9017	1	1	1	1	0.08722629046474613	-144.19577124743495	0.9999999999999999	22.435926574972676	C16H15NO2	[M + Na]+	PDHKMQNJFRYJPV	InChI=1S/C16H15NO2/c1-2-15(18)17-14-11-7-6-10-13(14)16(19)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,18)	Benzoyl-2 phenyl urethane	CCC(=O)NC1=CC=CC=C1C(=O)C2=CC=CC=C2	3.33019638	852120	PubChem:(852120);PubChem class - safety and toxic	67108866	276.10022	619.225	6801_sirius_7190	7190
-9018	1	1	1	1	0.08718379749069341	-117.98831354649954	0.9999999999999999	38.592245076036725	C14H13NO	[M + H]+	IRMSAKOLFSBQJH	InChI=1S/C14H13NO/c1-11(16)15-14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10H,1H3,(H,15,16)	3-Acetamidobiphenyl	CC(=O)NC1=CC=CC(=C1)C2=CC=CC=C2	2.97022009	16448	MeSH:(16448);PubChem:(16448);PubMed	70	212.10728	483.39875	4311_sirius_4467	4467
-9019	1	1	1	2	0.08706423866029767	-234.3775967781071	0.764321608040201	119.23812048743955	C22H21N3O4	[M + K]+	UTFSALSHCXWUKG	InChI=1S/C22H21N3O4/c26-19-15-7-1-2-8-16(15)20(27)24(19)13-5-11-23-12-6-14-25-21(28)17-9-3-4-10-18(17)22(25)29/h1-4,7-10,23H,5-6,11-14H2	null	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCNCCCN3C(=O)C4=CC=CC=C4C3=O	1.89999998	10453047	COCONUT:(CNP0226768);PubChem:(10453047);SuperNatural:(SN00135693);ZINC bio:(ZINC38896804)	3153922	430.11641	695.0635546875001	8362_sirius_8915	8915
-9020	1	1	1	1	0.08697911705438002	-816.5768394677435	0.9999999999999999	31.296076247306956	C24H35NO9	[M + H]+	FGGBGVLIXGEXDO	InChI=1S/C24H35NO9/c1-13-6-7-16-14(2)21(31-22-24(16)15(13)10-11-23(3,32-22)33-34-24)30-19(27)9-8-18(26)25-12-4-5-17(25)20(28)29/h13-17,21-22H,4-12H2,1-3H3,(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)N5CCCC5C(=O)O)C	2.5999999	4834925;16402512;44713112;95371851;95371852;95796303;98747738;98137777;98137778	COCONUT:(CNP0036137 CNP0386073);PubChem:(4834925 16402512 44713112 95371851 95371852 95796303 98747738 98137777 98137778);SuperNatural:(SN00108782 SN00112923 SN00108783);ZINC bio:(ZINC70692305 ZINC70692306 ZINC72332884)	3153922	482.23929	245.01656250000002	1261_sirius_1295	1295
-9021	1	1	1	1	0.08692938981589156	-402.2832863542263	0.9999999999999999	47.576947507362334	C19H25NO8	[M + H]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	396.16608	192.04125	765_sirius_785	785
-9022	1	1	1	2	0.08688369681662128	-325.9562954388859	0.9160804020100504	59.70585613253644	C20H36N6O4	[M + H]+	WBNGYSPREOXWID	InChI=1S/C20H36N6O4/c27-19(21-17-11-5-3-6-12-17)25(23-29)15-9-1-2-10-16-26(24-30)20(28)22-18-13-7-4-8-14-18/h17-18H,1-16H2,(H,21,27)(H,22,28)	1,1''-Hexamethylenebis(3-cyclohexyl-1-nitrosourea)	C1CCC(CC1)NC(=O)N(CCCCCCN(C(=O)NC2CCCCC2)N=O)N=O	5.35129881	208720	PubChem:(208720);PubChem class - safety and toxic	67108866	425.28878	938.2225	11855_sirius_12728	12728
-9023	1	1	1	1	0.08683993870422434	-615.9508052720006	0.9979899497487437	151.39772141477692	C27H33NO6	[M + Na]+	SYGZIMCVTMNLQZ	InChI=1S/C27H33NO6/c1-17(11-13-23(29)28-15-14-19-8-6-7-9-22(19)31-3)10-12-20-25(32-4)18(2)21-16-34-27(30)24(21)26(20)33-5/h6-10H,11-16H2,1-5H3,(H,28,29)	null	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)NCCC3=CC=CC=C3OC)OC	4.69999981	52905450;71963767	COCONUT:(CNP0398544);PubChem:(52905450 71963767);SuperNatural:(SN00105189);ZINC bio:(ZINC62001671)	3153922	490.22259	719.2475000000001	8887_sirius_9484	9484
-9024	1	1	1	1	0.08675178707883215	-518.70333237786	0.9999999999999999	70.23880508401598	C38H47N3O6	[M + H]+	MVALCBJWHXQVCT	InChI=1S/C38H47N3O6/c1-25(42)40-31-16-14-28-23-34(45-2)37(46-3)38(47-4)36(28)29-15-17-32(33(43)24-30(29)31)39-20-10-6-9-13-35(44)41-21-18-27(19-22-41)26-11-7-5-8-12-26/h5,7-8,11-12,15,17,23-24,27,31H,6,9-10,13-14,16,18-22H2,1-4H3,(H,39,43)(H,40,42)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)N4CCC(CC4)C5=CC=CC=C5)OC)OC)OC	5.81702042	75492398	PubChem:(75492398);COCONUT:(CNP0389102)	2097154	642.35453	790.98	9868_sirius_10564	10564
-9025	1	1	1	2	0.0865125208638926	-70.92334999448607	0.9999999999999999	89.13637689605531	C9H14O9	[M - H2O + H]+	ADVFOJPSDHEHPZ	InChI=1S/C9H14O9/c1-3(8(14)15)18-7(4(11)2-10)5(12)6(13)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)	null	CC(C(=O)O)OC(C(C=O)O)C(C(C(=O)O)O)O	-2.70000005	101192313;129825447	MeSH:(129825447);PubChem:(101192313 129825447);PubMed	70	249.06069	332.49515625	2516_sirius_2590	2590
-9026	1	1	1	1	0.08648761580350696	-79.38697214770943	0.9999999999999999	128.25521363866497	C19H20O5	[M + H]+	SSDJNESHQBSBBC	InChI=1S/C19H20O5/c1-21-14-7-5-13(18(11-14)23-3)6-10-17(20)16-9-8-15(22-2)12-19(16)24-4/h5-12H,1-4H3	2'',4,4'',6-Tetramethoxychalcone	COC1=CC(=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC)OC	3.5999999	2841162;5720640	COCONUT:(CNP0230820);Natural Products:(UNPD177503 UNPD225184);PubChem:(2841162 5720640);SuperNatural:(SN00065197);ZINC bio:(ZINC03997984);additional;Training Set;PubMed	3727426	329.13886	356.13102783203124	2832_sirius_2916	2916
-9027	1	1	1	1	0.08647795979766516	-31.695368916294747	0.9999999999999999	41.87343023921481	C18H16O7	[M + H]+	CPCPHNWWTJLXKQ	InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3	5,4'',5''-trimethoxyflavone	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	2.61854148	5379265;46878517	HMDB:(37692);SuperNatural:(SN00013630);ZINC bio:(ZINC05732688);additional;Plantcyc:(CPD-12573);PubMed;NORMAN:(NS00025961);COCONUT:(CNP0227546);KNApSAcK:(3916);Natural Products:(UNPD120120);PubChem:(5379265 46878517);CHEBI:(60020 543745);PubChem class - bio and metabolites;KEGG:(C19807);Training Set;Biocyc:(CPD-12573)	20900218	345.09669	550.5625	5467_sirius_5723	5723
-9028	1	4	1	8	0.0864774757891891	-149.4810227599318	0.05778894472361809	38.8600927398188	C28H18O6	[M + K]+	MKGHHZHNQWFQPH	InChI=1S/C28H18O6/c29-15-3-7-17-13(9-15)1-5-19-21(17)11-23(31)27(33)25(19)26-20-6-2-14-10-16(30)4-8-18(14)22(20)12-24(32)28(26)34/h1-12,29-34H	null	C1=CC2=C(C=CC3=C(C(=C(C=C23)O)O)C4=C5C=CC6=C(C5=CC(=C4O)O)C=CC(=C6)O)C=C1O	5.09634542	""	COCONUT:(CNP0240722);Natural Products:(UNPD150398);SuperNatural:(SN00376843)	3178496	489.07235	245.03677367448807	1253_sirius_1287	1287
-9029	1	1	1	1	0.08644294854842989	-362.34661993626736	0.9974874371859295	41.75664016447643	C36H42O12	[M + Na]+	PCCCHVYFBCZOQP	InChI=1S/C36H42O12/c1-17(2)7-6-8-18(3)9-11-21-27(39)22-13-14-24(38)23(16-26-36(4,5)48-26)32(22)46-31(21)20-12-10-19(37)15-25(20)45-35-30(42)28(40)29(41)33(47-35)34(43)44/h7,9-10,12-15,26,28-30,33,35,37-38,40-42H,6,8,11,16H2,1-5H3,(H,43,44)	null	CC(=CCCC(=CCC1=C(OC2=C(C1=O)C=CC(=C2CC3C(O3)(C)C)O)C4=C(C=C(C=C4)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	4.9000001	131835932	PubChem:(131835932);HMDB:(129698)	10	689.25835	926.0284375000001	11647_sirius_12498	12498
-9030	1	1	3	3	0.08641131687230891	-61.5224196611803	0.9999999999999999	194.38151652458097	C15H20O4	[M - H4O2 + H]+	PRFWDFBVAWMKOR	InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3	null	CC1=CC(CC2(C(O2)CC3C(C1)OC(=O)C3=C)C)O	1.20000005	301453;5950530;5281429;5383658;23425638;118701528	COCONUT:(CNP0215089);KNApSAcK:(3224);Natural Products:(UNPD40904 UNPD117394);PubChem:(301453 5950530 5281429 5383658 23425638 118701528);SuperNatural:(SN00360912 SN00328945 SN00157042);CHEBI:(2982);KEGG:(C09349)	3178802	229.12286	551.1050781250001	5470_sirius_5726	5726
-9031	1	1	1	1	0.08640389524496028	-270.7387877263791	0.003015075376884423	35.21415999110364	C26H25NO6	[M + H]+	MQFNDASZSBDESV	InChI=1S/C26H25NO6/c1-14-17-11-19-16-6-4-5-7-21(16)32-23(19)13-22(17)33-26(29)18(14)12-25(28)27-20-9-8-15(30-2)10-24(20)31-3/h8-11,13H,4-7,12H2,1-3H3,(H,27,28)	N-(2,4-dimethoxyphenyl)-2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide	CC1=C(C(=O)OC2=CC3=C(C=C12)C4=C(O3)CCCC4)CC(=O)NC5=C(C=C(C=C5)OC)OC	4.19999981	4868993	COCONUT:(CNP0285924);PubChem:(4868993);SuperNatural:(SN00080516);ZINC bio:(ZINC08791400)	3153922	448.17602	646.3621875	7406_sirius_7854	7854
-9032	1	1	3	3	0.08637740056655947	-18.434442467828475	0.9999999999999999	78.37068876213489	C12H22O11	[M - H4O2 + H]+	YGEHCIVVZVBCLE	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2	Solabiose	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	-5.0	122350;123781;193707;194642;4186181;5460443;22887127;51064147;53477867;71771810;88100334;88101260;86740930;88372707;92024242;102041186;101762857;117846734;121434280;129850966	COCONUT:(CNP0178429);HMDB:(6603);Natural Products:(UNPD48456 UNPD28363);PubChem:(122350 123781 193707 194642 4186181 5460443 22887127 51064147 53477867 71771810 88100334 88101260 86740930 88372707 92024242 102041186 101762857 117846734 121434280 129850966);SuperNatural:(SN00286219);EcoCyc Mine;MeSH:(122350 123781 193707 194642);PubMed;KEGG Mine	25772982350	307.10297	294.6278125	1938_sirius_1990	1990
-9033	1	1	1	1	0.08636150193132226	-334.3898307551299	0.9979899497487437	97.77717841246829	C18H15N3O6	[M + K]+	FSLMTNMHHQYWLW	InChI=1S/C18H15N3O6/c1-26-14-8-10(2-4-12(14)13-5-3-11(9-22)27-13)21-17(23)15-16(18(24)25)20-7-6-19-15/h2-8,22H,9H2,1H3,(H,21,23)(H,24,25)	null	COC1=C(C=CC(=C1)NC(=O)C2=NC=CN=C2C(=O)O)C3=CC=C(O3)CO	0.699999988	56723796	COCONUT:(CNP0061181 CNP0398804);PubChem:(56723796);SuperNatural:(SN00106421);ZINC bio:(ZINC70666354)	3153922	408.05903	514.7660156249999	4779_sirius_4975	4975
-9034	1	5	1	4	0.08625118612329946	-416.8943666880786	0.01407035175879397	41.306259339780944	C23H31NO4S	[M + Na]+	CKFWDLFFXXVSBJ	InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3	(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-benzo[f][1,4]thiazepine 1,1-dioxide	CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)OC)CC	4.5	9823277;23496752;46239466;53725532;60083547;58649000	MeSH:(9823277);PubChem:(9823277 23496752 46239466 53725532 60083547 58649000);PubMed;PubChem class - bio and metabolites	16777286	440.18724	694.1056445312499	8352_sirius_8905	8905
-9035	1	1	1	4	0.08620422231006433	-447.53102211709916	0.8708542713567842	53.25378095122623	C24H37NO9	[M - H4O2 + H]+	ZRAGJXLAAQJFJR	InChI=1S/C24H37NO9/c1-24(2,3)25-11-15(33-23-20(29)18(27)19(28)21(34-23)22(30)31)12-32-17-9-8-14(26)10-16(17)13-6-4-5-7-13/h8-10,13,15,18-21,23,25-29H,4-7,11-12H2,1-3H3,(H,30,31)	null	CC(C)(C)NCC(COC1=C(C=C(C=C1)O)C2CCCC2)OC3C(C(C(C(O3)C(=O)O)O)O)O	-0.200000003	13933751	COCONUT:(CNP0139751);Natural Products:(UNPD20923);PubChem:(13933751);SuperNatural:(SN00301758)	3178498	448.23401	502.09000000000003	4570_sirius_4750	4750
-9036	1	1	1	1	0.08617740757746818	-141.39870865563637	0.9999999999999999	42.48939477360824	C20H23NO4	[M + Na]+	KDFKJOFJHSVROC	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3	Corydalis L	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	2.9000001	10220;440229;71261649	SuperNatural:(SN00271735 SN00159824);ZINC bio:(ZINC30725153);MeSH:(440229);Plantcyc:(S-TETRAHYDROCOLUMBAMINE);PubMed;COCONUT:(CNP0405699);KNApSAcK:(25632);Natural Products:(UNPD18344 UNPD6250);PubChem:(10220 440229 71261649);CHEBI:(140671 17772);PubChem class - bio and metabolites;KEGG:(C04118);PubChem class - safety and toxic;Biocyc:(S-TETRAHYDROCOLUMBAMINE)	87206262	364.15214	672.8362500000001	7929_sirius_8425	8425
-9037	1	1	1	1	0.08614030129081168	-430.0086683367312	0.9703517587939698	40.497138834499424	C15H18N2O6S	[M + K]+	IFPDMYFQTNXKKD	InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)	4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine	C1C(C(N(C1C(=O)NCC(=O)O)O)CS)C2=CC3=C(C=C2)OCO3	-0.899999976	439482;4629677	COCONUT:(CNP0046751);KEGG:(C01313);PubChem:(439482 4629677);SuperNatural:(SN00213040);CHEBI:(28389)	3146018	393.05131	530.92875	5096_sirius_5315	5315
-9038	1	1	1	1	0.08611197819193321	-413.8762747966558	0.9999999999999999	40.249547296128476	C21H30N2O7	[M + H]+	SJXQYVBCHXFCMI	InChI=1S/C21H30N2O7/c1-27-16-6-4-15(5-7-16)21(10-12-30-13-11-21)14-22-20(26)23-17(19(25)29-3)8-9-18(24)28-2/h4-7,17H,8-14H2,1-3H3,(H2,22,23,26)	dimethyl (2S)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoylamino]pentanedioate	COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)NC(CCC(=O)OC)C(=O)OC	1.60000002	16409199	COCONUT:(CNP0388681);PubChem:(16409199);SuperNatural:(SN00078918);ZINC bio:(ZINC08765095)	3153922	423.21326	538.4127526855468	5266_sirius_5501	5501
-9039	1	1	2	2	0.08607678769069291	-133.1325310791162	0.9999999999999999	187.95495280793068	C21H24O7	[M - H2O + H]+	YDYHLKYAFOTIKL	InChI=1S/C21H24O7/c1-25-17-7-5-13(10-19(17)27-3)20(23)15-11-28-21(24)14(15)8-12-4-6-16(22)18(9-12)26-2/h4-7,9-10,14-15,20,22-23H,8,11H2,1-3H3	(3R,4R)-4-[(S)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one	COC1=C(C=C(C=C1)C(C2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O)OC	2.5	23259400;70922226;70974144;101732288	COCONUT:(CNP0119431);Natural Products:(UNPD150262);PubChem:(23259400 70922226 70974144 101732288);SuperNatural:(SN00264086);KEGG Mine	8593113090	371.14936	704.3800390625	8564_sirius_9134	9134
-9040	1	1	1	1	0.0860683490315316	-191.09075659456698	0.9999999999999999	7.727932322983992	C17H19NO5	[M + Na]+	BQYHECHXLBBJKB	InChI=1S/C17H19NO5/c1-20-13-7-5-12(6-8-13)18-17(19)11-9-14(21-2)16(23-4)15(10-11)22-3/h5-10H,1-4H3,(H,18,19)	Oprea1_646696	COC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	2.5999999	364715	PubChem class - safety and toxic;PubChem:(364715);PubMed	67108930	340.1161	560.546875	5656_sirius_5933	5933
-9041	1	1	1	2	0.08602884532426842	-202.30332062356874	0.9864321608040202	27.355434849604915	C18H19NO4	[M + Na]+	GFGMMZBTLFAACG	InChI=1S/C18H19NO4/c1-13-7-3-4-8-14(13)11-19-17(20)12-23-16-10-6-5-9-15(16)18(21)22-2/h3-10H,11-12H2,1-2H3,(H,19,20)	methyl 2-[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]benzoate	CC1=CC=CC=C1CNC(=O)COC2=CC=CC=C2C(=O)OC	3.0	8225254	PubChem:(8225254);COCONUT:(CNP0314722)	2097154	336.12109	396.4390479412	3301_sirius_3404	3404
-9042	1	1	1	1	0.08584477302965007	-183.91790490522058	0.9999999999999999	84.49720405045873	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.055	464.745625	4076_sirius_4218	4218
-9043	1	1	1	3	0.08582670557186137	-278.1581526958787	0.7889447236180905	61.20238796811084	C26H19NO5	[M + H]+	MCCWDRZGIFZKMH	InChI=1S/C26H19NO5/c1-27-15-17(20-5-3-4-6-22(20)27)13-24-25(28)21-12-11-19(14-23(21)32-24)31-26(29)16-7-9-18(30-2)10-8-16/h3-15H,1-2H3	2-[(1-methylindol-3-yl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 4-methoxybenzoat e	CN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C=C(C=C4)OC(=O)C5=CC=C(C=C5)OC	5.0999999	17594076;72185499	COCONUT:(CNP0105297);PubChem:(17594076 72185499);SuperNatural:(SN00148820);ZINC bio:(ZINC08993431)	3153922	426.1343	354.2025	2795_sirius_2877	2877
-9044	1	1	1	1	0.085760654000251	-319.2162326361512	0.9999999999999999	86.35508242454704	C20H35NO5	[M - H4O2 + H]+	NGWGEFINVIBQRN	InChI=1S/C20H35NO5/c1-14-18(23)9-8-16-12-15(10-11-21(14)16)19(24)7-5-3-2-4-6-17(22)13-20(25)26/h11,14-19,22-24H,2-10,12-13H2,1H3	null	CC1C(CCC2[N+]1=CCC(C2)C(CCCCCCC(CC(=O)[O-])O)O)O	2.27113342	""	COCONUT:(CNP0060019);SuperNatural:(SN00164269)	3145728	334.23836	751.5325	9398_sirius_10049	10049
-9045	1	1	1	1	0.0857290549597093	-207.814259253862	0.9994974874371858	18.170765514055724	C36H38N2O6	[M + Na]+	GTLLZNBTOZVXSU	InChI=1S/C36H38N2O6/c1-37-12-10-23-18-31(41-3)32-20-26(23)27(37)15-22-8-9-29(39)30(17-22)43-25-7-5-6-21(14-25)16-28-34-24(11-13-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-9,14,17-20,27-28,39-40H,10-13,15-16H2,1-4H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC	6.81987906	""	COCONUT:(CNP0207209);Natural Products:(UNPD47952);SuperNatural:(SN00248894)	3178496	617.26324	727.95875	9039_sirius_9655	9655
-9046	1	1	1	1	0.08572179411233678	-406.60582975997335	0.9949748743718593	35.132176584980726	C16H13NO6S	[M + H]+	KOODOTIAJCOLNB	InChI=1S/C16H13NO6S/c1-17(2)24(21,22)10-4-6-14-12(8-10)15(18)11-7-9(16(19)20)3-5-13(11)23-14/h3-8H,1-2H3,(H,19,20)	7-Dsxca	CN(C)S(=O)(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O	1.88743627	20291895	MeSH:(20291895);PubChem:(20291895);PubMed	70	348.05327	530.9375	5097_sirius_5316	5316
-9047	1	1	2	2	0.08568473412312995	-65.00347017006101	0.9999999999999999	287.95648712374714	C15H24O3	[M - H2O + H]+	OLVCNACAKVBEBV	InChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-15(18)11(4)14(17)7-12/h12-18H,1,3-8H2,2H3	null	CC(=C)C1CCC(=C)C(CC(C(=C)C(C1)O)O)O	2.46057367	""	COCONUT:(CNP0148562);Natural Products:(UNPD218968 UNPD218701 UNPD220804 UNPD216823 UNPD221052)	2129920	235.16964	589.525	6246_sirius_6585	6585
-9048	1	1	2	2	0.08564239352019284	-70.04541699074004	0.9999999999999999	199.9949246415507	C15H26O3	[M - H2O + H]+	JTTQYAGQVRHCNH	InChI=1S/C15H26O3/c1-9-5-8-14(17)13(4)7-6-10(12(2,3)16)15(14,18)11(9)13/h9-11,16-18H,5-8H2,1-4H3	null	CC1CCC2(C3(C1C2(C(CC3)C(C)(C)O)O)C)O	1.79999995	101876352	COCONUT:(CNP0213388);Natural Products:(UNPD226226);PubChem:(101876352)	2129922	237.18545	631.8828906250001	7089_sirius_7499	7499
-9049	1	1	1	1	0.08553373447709368	-659.3849202977414	0.9999999999999999	30.870084174073625	C32H38N2O10	[M + Na]+	XTFBNCKGTOPPMF	InChI=1S/C32H39N2O10/c1-17-10-23(36)21-11-19-12-26(44-41-16-25(38)29(40)28(39)24(37)15-35)32(2,20-6-4-3-5-7-20)43-30(19)27(31(21)42-17)34-13-18-8-9-33-22(18)14-34/h8-11,13-14,20,24-26,28-29,35,37-40H,3-7,12,15-16H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C(=C3C(=C2)CC(C(O3)(C)C4CCCCC4)OOCC(C(C(C(CO)O)O)O)O)[N+]5=CC6=NC=CC6=C5	2.94834018	""	COCONUT:(CNP0052901);SuperNatural:(SN00173865)	3145728	633.24245	586.9564453125	6155_sirius_6488	6488
-9050	1	5	1	7	0.08547546737139863	-512.2128436090894	0.061809045226130656	16.296772790627035	C44H50N2O8	[M + H]+	XFGSWXHDUQWLTD	InChI=1S/C44H50N2O8/c1-26(2)5-4-18-54-42-25-31(24-40(51)44(42)52)29-8-11-34-33-12-10-32(47)22-30(33)9-13-36(34)46-43-21-28(16-17-45-43)19-35(39(50)23-29)37(48)14-6-27-7-15-38(49)41(20-27)53-3/h7,9-10,12-13,15-17,20-22,24-26,29,35,37,47-49,51-52H,4-6,8,11,14,18-19,23H2,1-3H3,(H,45,46)	null	CC(C)CCCOC1=CC(=CC(=C1O)O)C2CCC3=C(C=CC4=C3C=CC(=C4)O)NC5=NC=CC(=C5)CC(C(=O)C2)C(CCC6=CC(=C(C=C6)O)OC)O	9.08220673	""	COCONUT:(CNP0089643 CNP0187072);SuperNatural:(SN00175912)	3145728	735.36234	672.24	7920_sirius_8413	8413
-9051	1	1	1	1	0.08542646357461535	-451.51129494165485	0.9999999999999999	32.23630341647447	C30H45NO3	[M + H]+	JVEDHWWWBFCUKI	InChI=1S/C30H45NO3/c1-19(31-17-20-15-23(33-4)6-10-28(20)34-18-31)25-8-9-26-24-7-5-21-16-22(32)11-13-29(21,2)27(24)12-14-30(25,26)3/h6,10,15,19,21-22,24-27,32H,5,7-9,11-14,16-18H2,1-4H3	NCIStruc1_001025	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)N5CC6=C(C=CC(=C6)OC)OC5	7.19999981	246334;493992;3246235;6713684;22209908;53298688;99566624;99566625;99566626;134509864	MeSH:(246334 3246235);PubChem:(246334 493992 3246235 6713684 22209908 53298688 99566624 99566625 99566626 134509864);PubMed	70	468.34769	1028.60375	13020_sirius_14043	14043
-9052	1	1	1	1	0.08540139327233094	-538.1813678046885	0.9994974874371858	55.78919509428519	C11H15NO7S	[M + H]+	MJKJLXUYCYMJFE	InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(9(5-7)18-2)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)	null	CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N	-2.20000005	73707579	PubChem:(73707579);CHEBI:(124932)	34	306.06475	180.93421254217623	721_sirius_741	741
-9053	1	1	1	1	0.08530907356764461	-84.53238322239218	0.9999999999999999	135.64715057060286	C14H14O3	[M + H]+	ZAXBKWQBFNMTQC	InChI=1S/C14H14O3/c1-16-11-7-10(8-12(9-11)17-2)13-5-3-4-6-14(13)15/h3-9,15H,1-2H3	2-(3,5-dimethoxyphenyl)phenol	COC1=CC(=CC(=C1)C2=CC=CC=C2O)OC	3.04743385	11172259	COCONUT:(CNP0201446);Natural Products:(UNPD186617);PubChem:(11172259);SuperNatural:(SN00368858);PubMed	3178562	231.10164	629.8862988281251	7036_sirius_7443	7443
-9054	1	1	1	1	0.08528675329586863	-253.87203225042109	0.9999999999999999	64.18497834486098	C29H28O7	[M + H]+	PABWEOHYXHAQJG	InChI=1S/C29H28O7/c1-29(2,3)19-9-7-17(8-10-19)28(31)35-20-11-12-21-23(15-20)36-26(27(21)30)14-18-13-24(33-5)25(34-6)16-22(18)32-4/h7-16H,1-6H3	[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate	CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4OC)OC)OC)O3	6.5999999	2017124;4213594	COCONUT:(CNP0027099);PubChem:(2017124 4213594);SuperNatural:(SN00151531);ZINC bio:(ZINC11869415)	3153922	489.19117	675.636796875	8016_sirius_8523	8523
-9055	1	1	1	1	0.08528476448617311	-197.35390014678498	0.9999999999999999	2.1394616406617675	C18H21NO3	[M + K]+	HWXVDEAMULKKDC	InChI=1S/C18H21NO3/c1-2-3-13-19-18(20)22-17-11-9-16(10-12-17)21-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,19,20)	FAAH Inhibitor I	CCCCNC(=O)OC1=CC=C(C=C1)OCC2=CC=CC=C2	4.19999981	295380	MeSH:(295380);PubChem:(295380);PubMed	70	338.11594	915.415	11466_sirius_12296	12296
-9056	1	1	1	1	0.08518826000525029	-235.8878671440715	0.9994974874371858	106.48608979299735	C19H19NO7	[M + H]+	FWAXLEDHMBAFGM	InChI=1S/C19H19NO7/c1-24-15-6-5-11(10-16(15)25-2)17(21)20-14-8-12(18(22)26-3)7-13(9-14)19(23)27-4/h5-10H,1-4H3,(H,20,21)	Oprea1_318250	COC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC)OC	2.65899539	1355426	PubChem:(1355426);PubChem class - safety and toxic	67108866	374.12411	232.213125	1133_sirius_1164	1164
-9057	1	1	1	1	0.0851550252381881	-259.40641744274257	0.9999999999999999	80.86882830184616	C23H32O12	[M + H3N + H]+	GKMJBKTWUROSQB	InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3	null	CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.60677135	""	COCONUT:(CNP0240781);Natural Products:(UNPD127913 UNPD138370)	2129920	518.22406	446.05405364990236	3851_sirius_3976	3976
-9058	1	1	1	1	0.0850713578902658	-347.8509469731669	0.9999999999999999	109.06871864031935	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28111	722.578544921875	8950_sirius_9557	9557
-9059	1	3	1	1	0.08501141720984062	-292.1206699403727	0.9999999999999999	56.74295378434541	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28069	607.4536839824915	6558_sirius_6925	6925
-9060	1	1	1	1	0.08497954120658051	-427.8031450830293	0.9994974874371859	50.119484511247116	C33H45NO8	[M + H]+	YKERLVLZEAFDEN	InChI=1S/C33H45NO8/c1-17-24(42-26(37)16-23(34)21-11-9-8-10-12-21)13-14-33(7)27(17)29(38)22-15-25(40-19(3)35)18(2)28(32(22,5)6)30(31(33)39)41-20(4)36/h8-12,22-25,27,29-31,38-39H,1,13-16,34H2,2-7H3/p+1	null	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)OC(=O)CC(C4=CC=CC=C4)[NH3+])C)O)OC(=O)C	0.0	""	COCONUT:(CNP0044857 CNP0245356);SuperNatural:(SN00165423)	3145728	584.32311	471.7425	4158_sirius_4305	4305
-9061	1	1	1	1	0.08490550495295798	-350.45334150574814	0.9989949748743717	34.74542610519647	C40H50O8	[M + H]+	DMULGDQOZKBNQL	InChI=1S/C40H50O8/c1-11-21(3)33(41)45-31-15-13-27-17-39(29(23(5)35(43)47-39)19-37(27,9)25(31)7)40-18-28-14-16-32(46-34(42)22(4)12-2)26(8)38(28,10)20-30(40)24(6)36(44)48-40/h11-12,17-18,25-26,31-32H,13-16,19-20H2,1-10H3	null	CC=C(C)C(=O)OC1CCC2=CC3(C(=C(C(=O)O3)C)CC2(C1C)C)C45C=C6CCC(C(C6(CC4=C(C(=O)O5)C)C)C)OC(=O)C(=CC)C	6.5	101517799;101150287	COCONUT:(CNP0416442);Natural Products:(UNPD59414);PubChem:(101517799 101150287);SuperNatural:(SN00278439)	3178498	659.35893	810.266875	10066_sirius_10783	10783
-9062	1	1	1	10	0.08479202758537016	-662.9168258692785	0.407035175879397	42.87401362131037	C22H21N5O6S2	[M - H2O + H]+	SDGBNHCXBCSAJK	InChI=1S/C22H21N5O6S2/c23-15-7-11-19(21(13-15)35(31,32)33)25-27-22-18-9-8-17(34(28,29)30)12-14(18)6-10-20(22)26-24-16-4-2-1-3-5-16/h1-13,24-27H,23H2,(H,28,29,30)(H,31,32,33)	5-[2-(4-amino-2-sulfophenyl)hydrazinyl]-6-(2-phenylhydrazinyl)naphthalene-2-sulfonate	C1=CC=C(C=C1)NNC2=C(C3=C(C=C2)C=C(C=C3)S(=O)(=O)O)NNC4=C(C=C(C=C4)N)S(=O)(=O)O	4.30000019	2748973;4313923;7142002	COCONUT:(CNP0059463);PubChem:(2748973 4313923 7142002);SuperNatural:(SN00128780);ZINC bio:(ZINC04235238)	3153922	498.08834	245.14249999999998	1254_sirius_1288	1288
-9063	1	1	3	3	0.08479060266697881	-304.4541406277341	0.9949748743718593	44.30195261978826	C33H36N4O6	[M + H]+	OQNSGJHDCGJNHV	InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)	3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C	2.9000001	11060947;59687179;134819959;137649950	PubChem:(11060947 59687179 134819959 137649950);PubMed;CHEBI:(142136);Biocyc:(CPD-20933)	2146	585.2721	671.655	7902_sirius_8394	8394
-9064	1	1	2	2	0.08465413186737852	-788.3471050107272	0.9999999999999999	202.11618091138027	C38H53N3O3	[M + H]+	WJAVQCPRFGVNSN	InChI=1S/C38H53N3O3/c1-27(2)23-34(40(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)41(38(6,7)8)33(35(39)42)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H2,39,42)	null	CC(C)CC(C(=O)N(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N)C(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C	8.10000038	76968881	MeSH:(76968881);PubChem:(76968881);PubMed	70	600.41765	907.6137606548682	11332_sirius_12143	12143
-9065	1	1	1	1	0.08465211355506476	-645.3181891334679	0.9999999999999999	92.58130393402362	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39048	979.5775	12456_sirius_13400	13400
-9066	1	2	1	1	0.08461790339491321	-869.6589105502878	0.9999999999999999	213.6043412365005	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42802	824.5978346218519	10240_sirius_10973	10973
-9067	1	1	1	1	0.08456852611449606	-295.37168955608485	0.9999999999999999	63.00214583775001	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28085	619.509921875	6807_sirius_7197	7197
-9068	1	1	1	1	0.0845512529764436	-389.6291795475764	0.9999999999999999	34.5155617795487	C30H50N2O3	[M + H]+	IGAXGECSCJPYKE	InChI=1S/C30H50N2O3/c1-19(31(6)7)25-21(34)16-28(5)23-11-10-22-26(3,18-35-20(2)33)24(32(8)9)12-13-29(22)17-30(23,29)15-14-27(25,28)4/h10-11,19,21-25,34H,12-18H2,1-9H3	crophylline-A	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)COC(=O)C)N(C)C)C)C)O)N(C)C	5.0	495201;11969974;101606429	COCONUT:(CNP0109203);Natural Products:(UNPD153045);PubChem:(495201 11969974 101606429);SuperNatural:(SN00316784)	3178498	487.38968	972.14	12370_sirius_13298	13298
-9069	1	1	1	1	0.08452460491688099	-66.08919249592253	0.9999999999999999	27.695369020693697	C26H51NO	[M + H]+	CDGZMJQGBQRSFY	InChI=1S/C26H51NO/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)27(22-24(2)3)23-25(4)5/h13-14,24-25H,6-12,15-23H2,1-5H3	N,N-Diisobutyloleamide	CCCCCCCCC=CCCCCCCCC(=O)N(CC(C)C)CC(C)C	9.89999962	3015920;6432882	PubChem:(3015920 6432882);NORMAN:(NS00057923)	262146	394.4053	1015.4525000000001	12895_sirius_13909	13909
-9070	1	1	2	2	0.08451647693301009	-59.871350147536205	0.9999999999999999	208.88500194145408	C15H20O3	[M + H]+	GAUPAOVCTWBVKC	InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3	Asperilin	CC12CC3C(CC1C(=C)CCC2O)C(=C)C(=O)O3	2.0	257274;331390;12308679;23928145;92272936;92272937;92272939;92272940	COCONUT:(CNP0200796);KNApSAcK:(21696);Natural Products:(UNPD11914 UNPD62366 UNPD7427);PubChem:(257274 331390 12308679 23928145 92272936 92272937 92272939 92272940);SuperNatural:(SN00386885 SN00029807 SN00322656 SN00011417);ZINC bio:(ZINC04900009 ZINC31165903);additional;Training Set;PubMed;KEGG Mine	8593662034	249.14895	402.9646070861817	3366_sirius_3477	3477
-9071	1	4	1	5	0.084460084066707	-207.45383318019307	0.033668341708542715	23.77320634107264	C17H13N3O3	[M + K]+	ZLFVRXUOSPRRKQ	InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3	null	CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-]	4.80000019	17047	NORMAN:(NS00047369 NS00005041);COCONUT:(CNP0324860);PubChem:(17047);CHEBI:(82428);ZINC bio:(ZINC12447335);HSDB:(2425-85-6);MeSH:(17047);KEGG:(C19373);PubChem class - safety and toxic;PubMed	69477222	346.05878	602.47875	6423_sirius_6772	6772
-9072	1	1	1	1	0.08439847634029596	-203.71883049883732	0.9999999999999999	38.687711407074175	C18H21NO3	[M + K]+	PCLJNXWUBQRMDF	InChI=1S/C18H21NO3/c1-3-4-5-14-6-8-15(9-7-14)19-18(20)22-17-12-10-16(21-2)11-13-17/h6-13H,3-5H2,1-2H3,(H,19,20)	(4-methoxyphenyl) N-(4-butylphenyl)carbamate	CCCCC1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)OC	5.1008954	2753400	COCONUT:(CNP0292563);PubChem:(2753400);SuperNatural:(SN00126397);ZINC bio:(ZINC03848672)	3153922	338.11592	910.5325	11362_sirius_12176	12176
-9073	1	1	1	1	0.08435724537306247	-208.64498103808293	0.9999999999999999	99.28665590905575	C21H39NO2	[M + H]+	NNBNVJGHIBGDAW	InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3	Octadecyl cyanoacetate	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	7.62710094	3018289	PubChem:(3018289);NORMAN:(NS00061890)	262146	338.30568	919.5786328125	11494_sirius_12325	12325
-9074	1	1	1	1	0.08421276988638368	-531.674712056683	0.9999999999999999	105.99025294571892	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.312	784.3862890625	9791_sirius_10481	10481
-9075	1	1	1	1	0.08419636638729117	-366.39417340758854	0.9999999999999999	43.12277725889868	C23H35NO3	[M + H]+	OSAYGIDOEMCDEU	InChI=1S/C23H35NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16,18,25H,3-11,14,17H2,1-2H3,(H,24,26)	null	CC(CCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)OC)O	6.5999999	91595096	COCONUT:(CNP0112849);Natural Products:(UNPD28997);PubChem:(91595096);PubMed	2129986	374.26915	882.3709375000001	10995_sirius_11774	11774
-9076	1	2	1	2	0.08417422402440873	-460.2958148045348	0.9522613065326634	54.3899324517959	C32H38N2O8	[M + H]+	KFDDPVMIQMFHBI	InChI=1S/C32H38N2O8/c1-37-19-5-7-20(8-6-19)41-17-28(35)42-27-13-18-16-34-12-11-23-22-10-9-21(38-2)14-25(22)33-30(23)26(34)15-24(18)29(31(27)39-3)32(36)40-4/h5-10,14,18,24,26-27,29,31,33H,11-13,15-17H2,1-4H3	Mefeserpina	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)COC6=CC=C(C=C6)OC	4.19607162	3045407;5110171;11834907;11944939;11944940;11944941;22303113;24158526;70695653;73952042;99722074;99722075;99723207;129439080;129439081	COCONUT:(CNP0404847);PubChem:(3045407 5110171 11834907 11944939 11944940 11944941 22303113 24158526 70695653 73952042 99722074 99722075 99723207 129439080 129439081);PubMed	2097218	579.271	511.225	4682_sirius_4873	4873
-9077	1	1	1	1	0.08416527612394516	-121.728625963931	0.9999999999999999	39.197150809695145	C20H20O5	[M + Na]+	OIXPKFRMEUTHOG	InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3	alpha-Guaiaconic acid	CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	4.30000019	165795	COCONUT:(CNP0171943);Natural Products:(UNPD114694);PubChem:(165795);SuperNatural:(SN00036058);ZINC bio:(ZINC00019047);additional;MeSH:(165795);Training Set;PubMed	3727430	363.12087	607.8534374999999	6584_sirius_6952	6952
-9078	1	1	1	1	0.08406586206377215	-415.6083181040803	0.9999999999999999	63.46325775070801	C19H30N2O6	[M + H]+	QCDIFQVKLAIJTJ	InChI=1S/C19H30N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,8,14,16-18,23-24H,4,6-7,9-11H2,1-3H3,(H,20,22,25)	null	CC(=CCCC(=CCOCC1C(C(C(O1)N2CCC(=O)NC2=O)O)O)C)C	0.899999976	49831904;133562263	COCONUT:(CNP0049896);PubChem:(49831904 133562263);SuperNatural:(SN00042456);ZINC bio:(ZINC77257572);MeSH:(49831904);PubMed	3153990	383.21845	371.10125	3019_sirius_3107	3107
-9079	1	1	1	1	0.08402830766883713	-97.55126045090384	0.9999999999999999	68.44129983504624	C20H34O17	[M + H3N + H]+	SSTRHYGKXBFFON	InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2	alpha-1,5-L-Arabinotetraose	C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)O)O)O)O)O)O)O)O)O)O	-6.5999999	53477668;72734308;74539968;91845448	KEGG:(C20572);PubChem:(53477668 72734308 74539968 91845448);CHEBI:(62970)	290	564.21453	66.06625	286_sirius_294	294
-9080	1	1	1	1	0.08399794131131523	-173.4215684010757	0.9999999999999999	59.83753660439116	C12H13NO5	[M + Na]+	SVFKZPQPMMZHLZ	InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	Oprea1_559484	C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O	0.300000012	562665;13958181;73903885	COCONUT:(CNP0003661);HMDB:(29355);PubChem:(562665 13958181 73903885);ZINC bio:(ZINC13373496 ZINC13373497);PubChem class - bio and metabolites;PubMed	18882634	274.06894	303.09624999999994	2106_sirius_2163	2163
-9081	1	2	1	2	0.08398882139598271	-350.0549519068027	0.10552763819095479	30.92717896690439	C28H37N5O3	[M + H]+	FIDLKJOXSFLNIK	InChI=1S/C28H37N5O3/c1-19(2)30-27(35)32-12-9-28(10-13-32)18-33(16-20-6-5-11-29-15-20)24(17-34)26-25(28)22-8-7-21(36-4)14-23(22)31(26)3/h5-8,11,14-15,19,24,34H,9-10,12-13,16-18H2,1-4H3,(H,30,35)	(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4''-piperidine]-1''-carboxamide	CC(C)NC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CN=CC=C5	2.0999999	60189720;71759003	PubChem:(60189720 71759003);CHEBI:(128893 126303)	34	492.29656	679.07375	8099_sirius_8617	8617
-9082	1	1	1	1	0.08390472544051827	-463.03461523161974	0.9999999999999999	35.03161680829959	C29H34N2O8	[M + H]+	NWNCRTRGSIFCKV	InChI=1S/C29H34N2O8/c1-35-21-8-6-20(7-9-21)31-13-11-30(12-14-31)18-22-16-24(32)28(34)29(39-22)23(17-27(33)38-4)19-5-10-25(36-2)26(15-19)37-3/h5-10,15-16,23,34H,11-14,17-18H2,1-4H3	null	COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC(=C(C=C4)OC)OC)O	2.9000001	110206382;124878896;124878897	PubChem:(110206382 124878896 124878897);COCONUT:(CNP0363309)	2097154	539.23936	462.6355419921875	4051_sirius_4190	4190
-9083	1	1	1	1	0.08388930934015626	-213.07752832205895	0.9999999999999999	84.46401523152633	C11H17N3O4	[M + H]+	OOKYGSFECMLZHC	InChI=1S/C11H17N3O4/c1-12-4-6-13(7-5-12)8-11(17)18-14-9(15)2-3-10(14)16/h2-8H2,1H3	2,5-Pyrrolidinedione, 1-[[(4-methyl-1-piperazinyl)acetyl]oxy]-	CN1CCN(CC1)CC(=O)ON2C(=O)CCC2=O	-0.899999976	44553159;58092004;58092010	PubChem:(44553159 58092004 58092010);PubChem class - safety and toxic	67108866	256.12942	74.56175661306953	418_sirius_427	427
-9084	1	1	1	1	0.08387481656460863	-360.4895136364429	0.9974874371859296	25.2336172022572	C17H22N2O5S	[M + H]+	GIEKBTSNYSGBJH	InChI=1S/C17H22N2O5S/c1-23-13-6-4-12(5-7-13)16(21)19-9-8-18(15(20)11-25-3)10-14(19)17(22)24-2/h4-7,14H,8-11H2,1-3H3	methyl (2S)-1-(4-methoxybenzoyl)-4-(2-methylsulfanylacetyl)piperazine-2-carboxylate	COC1=CC=C(C=C1)C(=O)N2CCN(CC2C(=O)OC)C(=O)CSC	1.29999995	11887325	COCONUT:(CNP0036260);PubChem:(11887325);SuperNatural:(SN00010678);ZINC bio:(ZINC04270694)	3153922	367.13229	290.77374999999995	1897_sirius_1946	1946
-9085	1	1	1	1	0.08385012304272668	-400.0066096083693	0.9999999999999999	79.72684225422226	C36H46N2O4	[M + H]+	KGZWTNDOOGQTTQ	InChI=1S/C36H46N2O4/c1-2-3-18-36(19-4-5-20-36)21-16-31(39)13-8-27-10-15-33(41)34(25-27)42-22-17-28-9-14-32(40)30(24-28)23-26-6-11-29(12-7-26)35(37)38/h6-7,9-12,14-16,21,24-25,35,40-41H,2-5,8,13,17-20,22-23,37-38H2,1H3/p+1	null	CCCCC1(CCCC1)C=CC(=O)CCC2=CC(=C(C=C2)O)OCCC3=CC(=C(C=C3)O)CC4=CC=C(C=C4)C([NH3+])N	0.0	""	COCONUT:(CNP0088096 CNP0180466);SuperNatural:(SN00176764)	3145728	571.35394	886.77	11045_sirius_11829	11829
-9086	1	1	1	1	0.0837821309194937	-301.78947283024326	0.9999999999999999	70.86460352660872	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.2807	625.2389443479851	6942_sirius_7341	7341
-9087	1	1	1	1	0.08378199529857186	-86.473467916712	0.9959798994974873	12.401364682993561	C16H28O10	[M + Na]+	IBDIFTBEAJHIPD	InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3	null	CC(=CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C	-2.29999995	10786012;85267297	COCONUT:(CNP0133103);HMDB:(31956);Natural Products:(UNPD156294);PubChem:(10786012 85267297);PubChem class - bio and metabolites	18907146	403.15821	237.198125	1200_sirius_1231	1231
-9088	1	1	1	1	0.08374386147169646	-29.073463818601564	0.9889447236180905	68.05279949657714	C19H18O7	[M + H]+	HHGPYJLEJGNWJA	InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3	Retusine	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC	3.5	5352005;138756175	SuperNatural:(SN00013643);ZINC bio:(ZINC05733766);additional;MeSH:(5352005);Plantcyc:(CPD-14852);PubMed;NORMAN:(NS00044870);COCONUT:(CNP0324505 CNP0401502);KNApSAcK:(4653);Natural Products:(UNPD86819);PubChem:(5352005 138756175);CHEBI:(144096 144861);PubChem class - bio and metabolites;Training Set;Biocyc:(CPD-14852);KEGG Mine	8610834550	359.11276	679.5462792968749	8105_sirius_8623	8623
-9089	1	1	3	3	0.08373245429488474	-59.82385847906906	0.9999999999999999	130.78372685471402	C15H22O	[M - H2O + H]+	NNSAURXTYJMJBI	InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-9H2,1-4H3	null	CC1=C2CC(=C(C)C)C(=O)CC2(CCC1)C	3.5	23425257;101321344	COCONUT:(CNP0407029);KNApSAcK:(12739);Natural Products:(UNPD51628);PubChem:(23425257 101321344);SuperNatural:(SN00253658)	3178514	201.1642	648.9819379281998	7480_sirius_7932	7932
-9090	1	1	1	1	0.08367785745983959	-534.3814687903096	0.9989949748743718	52.39873530907496	C11H15NO7S	[M + H]+	MJKJLXUYCYMJFE	InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(9(5-7)18-2)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)	null	CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N	-2.20000005	73707579	PubChem:(73707579);CHEBI:(124932)	34	306.06499	174.586875	680_sirius_699	699
-9091	1	2	1	7	0.08367367952806311	-480.7907671527246	0.6050251256281408	14.350006415819767	C35H44N2O7	[M + Na]+	IEYSWBYGDJSUEZ	InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)	null	CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC=C(C=C3)OC	6.4000001	10371453;44268768;101025283;102008603;101917007	COCONUT:(CNP0274749);Natural Products:(UNPD65560);PubChem:(10371453 44268768 101025283 102008603 101917007)	2129922	627.30481	678.3999999999999	8084_sirius_8601	8601
-9092	1	1	1	1	0.08354505447933287	-445.07797015522397	0.9999999999999999	83.14759830358426	C21H29NO4	[M + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	360.2171	670.969444577247	7864_sirius_8350	8350
-9093	1	1	1	1	0.0834516022329491	-291.6113972881744	0.9994974874371858	48.44242482652257	C17H27NO10	[M + H]+	OKHARYNDGAQLCW	InChI=1S/C17H27NO10/c1-3-17(25,9(2)20)16(24)27-8-11-12(21)13(22)14(23)15(28-11)26-5-4-10(6-18)7-19/h4,9,11-15,19-23,25H,3,5,7-8H2,1-2H3	null	CCC(C(C)O)(C(=O)OCC1C(C(C(C(O1)OCC=C(CO)C#N)O)O)O)O	-3.0	102419303;102448007	COCONUT:(CNP0202520);Natural Products:(UNPD223222);PubChem:(102419303 102448007)	2129922	406.17161	172.04659149169922	669_sirius_686	686
-9094	1	1	1	2	0.08342133167929762	-177.8820932322903	0.9788944723618092	81.14605184257243	C8H15NO3S	[M + Na]+	KDCUMADVVXUNDB	InChI=1S/C8H15NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h6-9H,1-5H2,(H,10,11,12)	(E)-2-(cyclohexylamino)ethenesulfonic acid	C1CCC(CC1)NC=CS(=O)(=O)O	1.60000002	22340101;44462681;73884007	PubChem:(22340101 44462681 73884007);PubChem class - bio and metabolites	16777218	228.06594	534.108125	5154_sirius_5378	5378
-9095	1	1	1	1	0.08336134909928185	-238.05331998381294	0.9999999999999999	61.72415304612778	C23H32O12	[M + H]+	GKMJBKTWUROSQB	InChI=1S/C23H32O12/c1-2-3-4-5-6-8-23(9-7-10-31-23)35-22-20(18(29)16(27)14(12-25)33-22)34-21-19(30)17(28)15(26)13(11-24)32-21/h2-3,13-22,24-30H,7,9-12H2,1H3	null	CC=CC#CC#CC1(CCCO1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-1.60677135	""	COCONUT:(CNP0240781);Natural Products:(UNPD127913 UNPD138370)	2129920	501.19746	445.940625	3849_sirius_3974	3974
-9096	1	1	1	1	0.08328891379600692	-513.3621284884689	0.9999999999999999	62.53887279307098	C40H46N2O7	[M + H]+	QFVABPQXILXPJL	InChI=1S/C40H46N2O7/c1-41-15-13-24-18-32(43-3)33(44-4)21-27(24)30(41)17-23-9-11-26(12-10-23)49-38-29-20-31-36-25(14-16-42(31)2)19-34(45-5)39(47-7)37(36)28(29)22-35(46-6)40(38)48-8/h9-12,18-19,21-22,30-31H,13-17,20H2,1-8H3	null	CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C43)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	10055201	COCONUT:(CNP0310698);KNApSAcK:(29106);Natural Products:(UNPD68639);PubChem:(10055201);SuperNatural:(SN00321045)	3178514	667.33865	695.34	8365_sirius_8918	8918
-9097	1	1	1	1	0.08327229918600666	-224.75756250599298	0.9999999999999999	50.34608284558944	C15H19NO2	[M + H]+	BPNYZCJYLTULPB	InChI=1S/C15H19NO2/c1-13(11-14-5-3-2-4-6-14)12-15(17)16-7-9-18-10-8-16/h2-6,11H,7-10,12H2,1H3	4-(3-Methyl-1-oxo-4-phenyl-3-butenyl)morpholine	CC(=CC1=CC=CC=C1)CC(=O)N2CCOCC2	2.20000005	6446032;20840293	PubChem:(6446032 20840293);PubChem class - safety and toxic	67108866	246.14904	562.6135133854749	5682_sirius_5959	5959
-9098	1	1	1	1	0.08327044297817585	-508.46286405079815	0.9999999999999999	46.26776116017943	C32H50N2O3	[M + H]+	DBXHZANESQXVDZ	InChI=1S/C32H50N2O3/c35-24-25-16-12-8-4-3-6-10-14-19-33-21-18-28-26-22-27(25)30(33)32(28)31(37)29(36)17-13-9-5-1-2-7-11-15-20-34(32)23-26/h2,5,7,9,13,17,24-31,36-37H,1,3-4,6,8,10-12,14-16,18-23H2	null	C1CCCCC(C2CC3CN4CCCC=CCC=CC=CC(C(C45C3CCN(C52)CCCC1)O)O)C=O	5.34894896	""	COCONUT:(CNP0287280);Natural Products:(UNPD15960);SuperNatural:(SN00232151)	3178496	511.38977	953.2125	12085_sirius_12981	12981
-9099	1	1	1	1	0.08326707894748568	-351.3892720230538	0.9984924623115576	21.92008051620283	C31H38N2O6	[M + Na]+	BGUPGLQTKIOLGM	InChI=1S/C31H38N2O6/c1-20(2)38-24-12-8-22(9-13-24)26-18-28(34)32(30(26)36)16-6-5-7-17-33-29(35)19-27(31(33)37)23-10-14-25(15-11-23)39-21(3)4/h8-15,20-21,26-27H,5-7,16-19H2,1-4H3	1,1''-(1,5-Pentanediyl)bis(3-(4-(1-methylethoxy)phenyl)-2,5-pyrrolidinedione)	CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)CCCCCN3C(=O)CC(C3=O)C4=CC=C(C=C4)OC(C)C	4.0999999	3087708	PubChem:(3087708);PubChem class - safety and toxic	67108866	557.26281	579.185	5998_sirius_6315	6315
-9100	1	1	1	1	0.08320366512336051	-400.66232248753363	0.9999999999999999	25.350923778972174	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.24732	686.5748437499999	8230_sirius_8770	8770
-9101	1	1	1	1	0.08318881170395497	-555.4158518602162	0.9999999999999999	162.10591655744403	C39H52O8	[M + H3N + H]+	OUSTUFWOJHCUGD	InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3	[(1S,3R)-4-[(3E,5E,7E,9E,11Z)-3,10-dimethyl-11-[5-oxo-4-[(E)-2-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate	CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC2(C(CC(CC2(C)O)O)(C)C)O)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C	5.5999999	11599926	COCONUT:(CNP0251488);KNApSAcK:(23243);Natural Products:(UNPD147117);PubChem:(11599926);SuperNatural:(SN00355365)	3178514	666.40087	1015.269375	12892_sirius_13906	13906
-9102	1	1	1	1	0.08311140168674168	-144.99848248716222	0.9989949748743717	50.72683304476084	C24H42O6	[M + H3N + H]+	NTXWYMGTJGKIRK	InChI=1S/C24H42O6/c1-4-7-10-13-16-28-22(25)19-21(24(27)30-18-15-12-9-6-3)20-23(26)29-17-14-11-8-5-2/h19H,4-18,20H2,1-3H3	Tri-n-hexyl aconitate	CCCCCCOC(=O)CC(=CC(=O)OCCCCCC)C(=O)OCCCCCC	7.0	94774;5876588;5354169	PubChem:(94774 5876588 5354169);PubChem class - safety and toxic	67108866	444.33273	783.1640625	9784_sirius_10474	10474
-9103	1	1	1	1	0.08309935502543937	-175.95779998959884	0.9949748743718592	14.377603280409692	C14H31NO8	[M + H]+	JWRVNBUIHXRZMZ	InChI=1S/C14H31NO8/c16-4-1-15(2-5-17)3-6-21-11-14(20)12-23-8-7-22-10-13(19)9-18/h13-14,16-20H,1-12H2	3-(2-Hydroxyethyl)-6,10,13-trioxa-3-azahexadecane-1,8,15,16-tetrol	C(CO)N(CCO)CCOCC(COCCOCC(CO)O)O	-3.5	44153789	PubChem:(44153789);NORMAN:(NS00063968)	262146	342.21305	181.2328125	716_sirius_736	736
-9104	1	1	1	1	0.08307564831925866	-278.23093188174465	0.9999999999999999	42.8401987938772	C32H46N2O2	[M + Na]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	513.34566	843.84375	10470_sirius_11213	11213
-9105	1	1	1	1	0.08295328020891178	-170.3216525145907	0.9999999999999999	63.141645465174236	C17H27NO2	[M + H]+	LQFJFDHBVDZCND	InChI=1S/C17H27NO2/c1-13(18-20)15-12-14(9-10-16(15)19)8-6-5-7-11-17(2,3)4/h9-10,12,19-20H,5-8,11H2,1-4H3	null	CC(=NO)C1=C(C=CC(=C1)CCCCCC(C)(C)C)O	5.69999981	94636;135764810	PubChem:(94636 135764810);PubChem class - safety and toxic	67108866	278.21197	455.22625	3975_sirius_4109	4109
-9106	1	1	1	1	0.08292048835157126	-322.53352738481794	0.9999999999999999	52.48559148057227	C35H38N2O6	[M + H3N + H]+	MLNXJBWXCQOCIN	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(-)-Pedroamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC	5.5999999	184190;441063;5229482	COCONUT:(CNP0331173);Natural Products:(UNPD96012 UNPD95959);PubChem:(184190 441063 5229482);SuperNatural:(SN00310919 SN00251644);CHEBI:(845);KEGG:(C06512)	3178786	600.30579	716.8659375	8857_sirius_9452	9452
-9107	1	1	1	1	0.082900559698147	-424.5905183867684	0.9959798994974873	46.44964988892083	C24H35NO7	[M + H]+	ILGAPGCSXYBIJK	InChI=1S/C24H35NO7/c1-5-25-10-21-15-7-13-19(25)23(15,17(27)8-18(21)32-21)16-6-12-14(29-3)9-22(13,31-11(2)26)24(16,28)20(12)30-4/h12-20,27-28H,5-10H2,1-4H3	null	CCN1CC23C4CC5C1C4(C6CC7C(CC5(C6(C7OC)O)OC(=O)C)OC)C(CC2O3)O	-0.300000012	101608292	COCONUT:(CNP0173192);Natural Products:(UNPD136927);PubChem:(101608292);SuperNatural:(SN00260377)	3178498	450.24947	584.67484375	6109_sirius_6439	6439
-9108	1	1	1	1	0.08288847019598933	-292.7481939065041	0.9999999999999999	97.3930482916825	C35H38N2O6	[M + H]+	MLNXJBWXCQOCIN	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(-)-Pedroamine	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)OC	5.5999999	184190;441063;5229482	COCONUT:(CNP0331173);Natural Products:(UNPD96012 UNPD95959);PubChem:(184190 441063 5229482);SuperNatural:(SN00310919 SN00251644);CHEBI:(845);KEGG:(C06512)	3178786	583.28098	741.3085369873047	9232_sirius_9867	9867
-9109	1	1	1	1	0.08286964363987236	-292.3994221390607	0.0	39.846006971280005	C14H22N2O3	[M + Na]+	DDSIZVYRTNDIJL	InChI=1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)	null	COC1=C(C=CC(=C1)CCC(=O)NCCCCN)O	1.16967297	131839443	HMDB:(139570);PubChem:(131839443);KEGG Mine;PubChem class - bio and metabolites	8606711818	289.15278	607.2537255859374	6537_sirius_6897	6897
-9110	1	2	1	2	0.08279670444566405	-539.5633557809657	0.8507537688442212	32.159962942997836	C32H36N2O7	[M + H]+	DBHQQURTCIJTMF	InChI=1S/C32H36N2O7/c1-19-21(3)40-27-18-28-25(17-24(19)27)20(2)23(32(39)41-28)13-14-29(35)33-15-9-5-8-12-30(36)34-26(31(37)38)16-22-10-6-4-7-11-22/h4,6-7,10-11,17-18,26H,5,8-9,12-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)	(2S)-3-phenyl-2-[6-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]hexanoylamino]propanoic acid	CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCCCCCC(=O)NC(CC4=CC=CC=C4)C(=O)O)C)C	4.4000001	16405945	COCONUT:(CNP0041799 CNP0390744);PubChem:(16405945);SuperNatural:(SN00110928);ZINC bio:(ZINC70706333)	3153922	561.26061	615.34	6716_sirius_7095	7095
-9111	1	1	1	1	0.08276408553638726	-468.54413854898456	0.9999999999999999	112.17982941902027	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30049	963.6642253875732	12244_sirius_13159	13159
-9112	1	1	1	1	0.08271142520346908	-267.100240702305	0.9999999999999999	46.72129073753674	C16H17NO6	[M + H]+	UDBXJDZZHOVCPP	InChI=1S/C16H17NO6/c1-3-21-14(18)10-13(15(19)22-4-2)17-16(20)23-11-12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2,(H,17,20)	Malonic acid, benzyloxycarbonylamino-, divinyl ester, L-	C=COC(=O)CC(C(=O)OC=C)NC(=O)OCC1=CC=CC=C1	2.20000005	52107	PubChem:(52107);PubChem class - safety and toxic	67108866	320.11356	444.462946472168	3809_sirius_3934	3934
-9113	1	1	1	1	0.0825899786303088	-92.55482030281942	0.9999999999999999	67.02794772407769	C20H34O17	[M + H]+	SSTRHYGKXBFFON	InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2	alpha-1,5-L-Arabinotetraose	C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)O)O)O)O)O)O)O)O)O)O	-6.5999999	53477668;72734308;74539968;91845448	KEGG:(C20572);PubChem:(53477668 72734308 74539968 91845448);CHEBI:(62970)	290	547.1878	69.315	346_sirius_354	354
-9114	1	1	1	1	0.08258494673455104	-513.1008205831006	0.9999999999999999	38.42488884616344	C35H52N2O5	[M + H]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	581.39504	929.2325	11721_sirius_12577	12577
-9115	1	1	2	2	0.0825551173873961	-47.39105935517837	0.9999999999999999	150.49904912954736	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17495	718.0916589355469	8869_sirius_9464	9464
-9116	1	1	1	1	0.08250875821477616	-357.1114651955279	0.9999999999999999	31.05570439672985	C19H23NO6	[M + H3N + H]+	AAAPEXAGBQZUNL	InChI=1S/C19H23NO6/c1-2-13-10-19(24)26-16-11-14(7-8-15(13)16)25-12-17(21)20-9-5-3-4-6-18(22)23/h7-8,10-11H,2-6,9,12H2,1H3,(H,20,21)(H,22,23)	6-[[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate	CCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCCCCC(=O)O	2.0999999	1745356;1745357	COCONUT:(CNP0331440 CNP0369807);PubChem:(1745356 1745357);SuperNatural:(SN00051839);ZINC bio:(ZINC02087359)	3153922	379.18701	540.07125	5287_sirius_5523	5523
-9117	1	1	1	1	0.0824979526899994	-500.6509193488964	0.9939698492462311	22.85475298015389	C15H23N2O4P	[M + H]+	NYIGRAVFMWIUSN	InChI=1S/C15H23N2O4P/c1-3-20-22(19,21-4-2)16-9-12-8-13(11-16)14-6-5-7-15(18)17(14)10-12/h5-7,12-13H,3-4,8-11H2,1-2H3	null	CCOP(=O)(N1CC2CC(C1)C3=CC=CC(=O)N3C2)OCC	0.800000012	1801462;3833470;99976459	PubChem:(1801462 3833470 99976459);COCONUT:(CNP0365811)	2097154	327.14685	264.58187499999997	1521_sirius_1560	1560
-9118	1	1	1	1	0.08249649029298747	-357.45710538822607	0.9999999999999999	20.658778580467704	C26H35NO4	[M + Na]+	GECZFXZTAHQIIO	InChI=1S/C26H35NO4/c1-4-5-6-25-21(17-28)15-23(31-25)9-7-19-8-10-24(29)26(13-19)30-12-11-22-14-20(16-27-22)18(2)3/h8,10,13-16,18,27-29H,4-7,9,11-12,17H2,1-3H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(C)C)CO	6.85383177	""	COCONUT:(CNP0302086)	2097152	448.24642	848.9501489257813	10540_sirius_11286	11286
-9119	1	1	1	1	0.08246085210882172	-296.14873581705854	0.9954773869346732	10.672119354239491	C21H23NO3	[M + Na]+	QMNOZJIYDNZIST	InChI=1S/C21H23NO3/c1-16(21(24)22-13-6-3-7-14-22)25-19-12-8-11-18(15-19)20(23)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3	1-(2-(3-Benzoylphenoxy)-1-oxopropyl)piperidine	CC(C(=O)N1CCCCC1)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3	4.0	3059679	PubChem:(3059679);PubChem class - safety and toxic	67108866	360.15715	714.8683813476562	8833_sirius_9427	9427
-9120	1	1	1	6	0.0824592877722054	-613.7812219832301	0.421105527638191	13.600571768704611	C37H52N2O5	[M + Na]+	QZXKRTFWXHGRBJ	InChI=1S/C37H52N2O5/c1-3-4-11-34-30(24-40)19-31(44-34)14-12-27-13-15-33(42)35(18-27)43-25-37(16-7-8-17-37)36-20-29(22-39-36)32(23-38-21-26(2)41)28-9-5-6-10-28/h13,15,18-20,22,26,28,32,38,40-41H,3-12,14,16-17,21,23-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC3(CCCC3)C4=C[C+](C=N4)C(CNCC(C)O)C5CCCC5)CO	0.0	""	COCONUT:(CNP0008190)	2097152	627.37753	947.475	11979_sirius_12867	12867
-9121	1	3	1	6	0.08242091494587955	-371.70954469133767	0.1844221105527638	37.72071392654498	C19H26N2O6S	[M + H]+	MICQOQFCKSYYML	InChI=1S/C19H26N2O6S/c1-6-15(22)21(12-16(23)25-7-2)28-20(5)18(24)26-14-10-8-9-13-11-19(3,4)27-17(13)14/h8-10H,6-7,11-12H2,1-5H3	ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propanoylamino]acetate	CCC(=O)N(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	3.90864801	3067962	PubChem:(3067962);PubChem class - safety and toxic	67108866	411.15906	363.59009765625	2923_sirius_3008	3008
-9122	1	2	1	3	0.08234992060426209	-382.7591867855281	0.7175879396984924	32.810945120598305	C30H25N5O4	[M + H]+	ILUKYUIKIOPITC	InChI=1S/C30H25N5O4/c36-30(31-24-12-6-10-21-9-4-5-11-23(21)24)39-26-18-38-27-25(17-37-28(26)27)35-29(32-33-34-35)22-15-13-20(14-16-22)19-7-2-1-3-8-19/h1-16,25-28H,17-18H2,(H,31,36)	[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate	C1C(C2C(O1)C(CO2)OC(=O)NC3=CC=CC4=CC=CC=C43)N5C(=NN=N5)C6=CC=C(C=C6)C7=CC=CC=C7	4.80000019	11886070	PubChem:(11886070);COCONUT:(CNP0011754)	2097154	520.19762	624.5953125000001	6933_sirius_7330	7330
-9123	1	3	1	1	0.08234149996415567	-509.8830433934962	0.9999999999999999	23.965140518890628	C31H34N2O8	[M + H]+	VMPLYMUPAYZMTF	InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40)	null	CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO	1.63312459	""	COCONUT:(CNP0308048);Natural Products:(UNPD16437)	2129920	563.23942	544.7165234375	5363_sirius_5604	5604
-9124	1	1	1	1	0.0822262608538017	-295.0749854161042	0.9999999999999999	86.58792441169982	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36385	867.3204200433217	10797_sirius_11568	11568
-9125	1	1	1	1	0.08208230344102807	-42.369561237978914	0.9859296482412061	42.3600296008531	C33H40O20	[M + H]+	KJVPFRSUACPKED	InChI=1S/C33H40O20/c1-10-19(38)23(42)25(44)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)30(22(18)41)53-33-27(46)29(21(40)17(9-35)51-33)52-32-26(45)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3	Kaempferol 3-laminaribioside-7-rhamnoside	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O	-2.20000005	44258832	COCONUT:(CNP0291228);KNApSAcK:(5232);Natural Products:(UNPD160608);PubChem:(44258832);SuperNatural:(SN00245387)	3178514	757.219	298.35249999999996	2024_sirius_2079	2079
-9126	1	1	1	1	0.08206392486291475	-391.3903111102691	0.9904522613065327	96.04522413544962	C22H35NO5	[M + K]+	NZGFEPPUQFZWCS	InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)	null	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)NCC(=O)O)OO	4.5999999	121232669;121232670	PubChem:(121232669 121232670);CHEBI:(132725 132073)	34	432.21472	703.389375	8512_sirius_9075	9075
-9127	1	1	2	2	0.0820531357156257	-74.91090041578893	0.9999999999999999	201.9675424730678	C15H20O5	[M - H2O + H]+	SIULCJIZNUNMIG	InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-11(16)14-10(3)15(17)19-13(14)6-8/h6,11-14,16,18H,2-5,7H2,1H3	null	CC1=CC2C(C(CC(=C)C(CC1)OO)O)C(=C)C(=O)O2	2.1513021	""	COCONUT:(CNP0320319);Natural Products:(UNPD96383);SuperNatural:(SN00362051)	3178496	263.12823	507.1535485839844	4626_sirius_4813	4813
-9128	1	1	1	1	0.08204827552368997	-184.42594683104366	0.9999999999999999	182.6684823955634	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32631	839.91009765625	10419_sirius_11162	11162
-9129	1	1	1	1	0.08198016651585324	-405.58364780131006	0.993467336683417	167.3117968500287	C23H25N3O5	[M + Na]+	IAUFTKHVHVGKEC	InChI=1S/C23H25N3O5/c1-29-15-8-10-20(30-2)19(13-15)25-22(27)14-31-16-7-9-18-17(12-16)23(28)26-11-5-3-4-6-21(26)24-18/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,25,27)	N-(2,5-dimethoxyphenyl)-2-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxy]acetamide	COC1=CC(=C(C=C1)OC)NC(=O)COC2=CC3=C(C=C2)N=C4CCCCCN4C3=O	2.5	17572095	COCONUT:(CNP0394482);PubChem:(17572095);SuperNatural:(SN00090832);ZINC bio:(ZINC12901477)	3153922	446.16792	712.665	8765_sirius_9351	9351
-9130	1	1	1	1	0.08187518238684666	-561.1240912005221	0.9999999999999999	21.079454557417648	C34H42N2O4	[M + Na]+	HLDZSBBZXQCNRA	InChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)	chaetoglobosin-542	CCC1C2C(NC(=O)C23C(C=CCC(C=C(C(C(C=CC3=O)O)O)C)C)C=C1C)C(C)C4=CNC5=CC=CC=C54	4.5999999	11713627;11948682;21778377;101382678	COCONUT:(CNP0243874);Natural Products:(UNPD128825);PubChem:(11713627 11948682 21778377 101382678);PubMed	2129986	565.30448	843.0075	10454_sirius_11197	11197
-9131	1	1	1	1	0.08186357722669228	-298.4828357483821	0.9999999999999999	44.39494301498993	C36H38N2O6	[M + H]+	BGBOSPIDMGKYDH	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32-31(41-3)20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3	7-O-Demethylisothalicberine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	6.0	3037241;14312932	COCONUT:(CNP0250204);Natural Products:(UNPD191162 UNPD146825);PubChem:(3037241 14312932);SuperNatural:(SN00231971 SN00389816);MeSH:(3037241);PubMed	3178566	595.28155	734.09	9136_sirius_9761	9761
-9132	1	1	1	1	0.0817718772561223	-396.70825315244673	0.9999999999999999	46.04678177180408	C15H17NO6S	[M + H]+	YJZNAALQLKUXNT	InChI=1S/C15H17NO6S/c1-15(2)11(14(19)20)16-12(18)9(13(16)23(15,21)22)10(17)8-6-4-3-5-7-8/h3-7,9-11,13,17H,1-2H3,(H,19,20)	Ohbpso	CC1(C(N2C(S1(=O)=O)C(C2=O)C(C3=CC=CC=C3)O)C(=O)O)C	0.400000006	132865;12944455;12944456;44144483;76331547	MeSH:(44144483);PubChem:(132865 12944455 12944456 44144483 76331547);PubMed	70	340.08562	397.37625	3309_sirius_3414	3414
-9133	1	1	1	1	0.08172204055190314	-439.80236573911526	0.9944723618090452	43.75380163270496	C29H30N2O8	[M + H]+	VLDSZQATVSWODG	InChI=1S/C29H30N2O8/c1-15-14-38-26-17(3)27-21(12-20(15)26)16(2)22(29(37)39-27)13-24(33)31-23(11-18-6-8-19(32)9-7-18)28(36)30-10-4-5-25(34)35/h6-9,12,14,23,32H,4-5,10-11,13H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)	4-[[(2R)-3-(4-hydroxyphenyl)-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoyl]amino]butanoic acid	CC1=COC2=C(C3=C(C=C12)C(=C(C(=O)O3)CC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCCCC(=O)O)C)C	3.0	16405998	COCONUT:(CNP0103176 CNP0390781);PubChem:(16405998);SuperNatural:(SN00110978);ZINC bio:(ZINC70706516)	3153922	535.20831	494.3296875	4473_sirius_4642	4642
-9134	1	1	1	2	0.08172140226453886	-435.0649987498899	0.7663316582914573	50.15054929617587	C18H33N5O6	[M + H]+	ASRGROWOTGSLRY	InChI=1S/C18H33N5O6/c1-20-7-10-4-5-12(23-14(25)8-22-9-24)18(28-10)29-17-11(19)6-13(27-3)15(21-2)16(17)26/h4,9,11-13,15-18,20-21,26H,5-8,19H2,1-3H3,(H,22,24)(H,23,25)	null	CNCC1=CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)NC(=O)CNC=O	-2.67627501	""	COCONUT:(CNP0288536)	2097152	416.24996	186.83316406250003	740_sirius_760	760
-9135	1	1	1	1	0.08168636428734227	-953.7580013481465	0.9994974874371858	67.06915330880621	C36H35NO7	[M + H]+	LXESRBFDJFLHML	InChI=1S/C36H35NO7/c1-16(2)25-21-12-18(5)27(33(41)29(21)23(31(39)35(25)43)14-37-20-10-8-7-9-11-20)28-19(6)13-22-26(17(3)4)36(44)32(40)24(15-38)30(22)34(28)42/h7-17,39-44H,1-6H3	null	CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=O)O)O)C(C)C)O)O	8.19999981	133824	MeSH:(133824);PubChem:(133824);PubMed	70	594.24972	840.1475	10420_sirius_11163	11163
-9136	1	1	1	1	0.08168421359537012	-112.31652429365857	0.9999999999999999	114.12067124038506	C11H18O9	[M + H]+	GPIJMIWHLZJMMT	InChI=1S/C11H18O9/c12-2-5-4(1-7(14)18-5)19-11-10(17)9(16)8(15)6(3-13)20-11/h4-6,8-13,15-17H,1-3H2	null	C1C(C(OC1=O)CO)OC2C(C(C(C(O2)CO)O)O)O	-3.0	102322384	COCONUT:(CNP0252439);Natural Products:(UNPD27754);PubChem:(102322384);SuperNatural:(SN00329411)	3178498	295.10325	252.3076806640625	1345_sirius_1379	1379
-9137	1	1	1	5	0.08166897079411338	-465.5351333416135	0.39798994974874374	29.27875845143117	C15H25N5O6	[M + Na]+	BXXJNZSQQQFAIZ	InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H3,17,18,19,24,25)/p+1	2-{[(5S)-5-amino-5-carboxylatopentyl]amino}-6-imino-3-(beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium	C1=C[N+](=C(N=C1N)NCCCCC(C(=O)O)N)C2C(C(C(O2)CO)O)O	-3.79999995	14353914;14353915	PubChem:(14353914 14353915);CHEBI:(64326)	34	394.17139	684.7475	8191_sirius_8726	8726
-9138	1	6	1	6	0.08158233753711035	-571.2001508649956	0.01306532663316583	39.69305442658884	C22H31N9O3	[M + Na]+	ZGRDYKFVDCFJCZ	InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)	null	CCN1C(=NC(=N1)C2CCN(CC2)C(=O)CCO)C3=CN=C(C(=N3)C4=NN=C(O4)C(C)(C)C)N	0.100000001	76685059	MeSH:(76685059);PubChem class - safety and toxic;PubChem:(76685059);PubMed;PubChem class - drug	100663366	492.24452	220.45499999999998	1023_sirius_1052	1052
-9139	1	1	2	2	0.08156192007192418	-315.518990118828	0.9999999999999999	68.4922918048673	C19H25NO5	[M - H2O + H]+	OIQCDISPLMCAFM	InChI=1S/C19H25NO5/c1-21-15-7-4-5-8-16(15)24-13-11-20-12-14-25-19-17(22-2)9-6-10-18(19)23-3/h4-10,20H,11-14H2,1-3H3	N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)ethanamine	COC1=C(C(=CC=C1)OC)OCCNCCOC2=CC=CC=C2OC	3.0	134864	MeSH:(134864);PubChem:(134864);PubMed	70	330.17036	673.7637500000001	7980_sirius_8484	8484
-9140	1	1	3	3	0.08154306373097636	-63.30132771192458	0.9999999999999999	123.56533003342489	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16417	581.3867968750001	6064_sirius_6392	6392
-9141	1	1	1	1	0.08152573593128608	-148.3141021114865	0.9999999999999999	134.2709782241121	C9H15NO6	[M + H]+	IPTIKQIFOOZKAT	InChI=1S/C9H15NO6/c1-16-7(11)3-2-5(8(12)13)4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)	(2S,4R)-4-(3-Methoxy-3-oxopropyl)glutamic Acid	COC(=O)CCC(CC(C(=O)O)N)C(=O)O	-3.29999995	24905704;117072004	PubChem:(24905704 117072004);PubMed;PubChem class - bio and metabolites	16777282	234.09768	62.06826171875	184_sirius_192	192
-9142	1	4	1	4	0.08151645539609666	-478.94820419740637	0.22211055276381914	18.055870620334314	C40H44N2O6	[M + H]+	GQKBYZPVKVXMJL	InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)	Diol-Based HIV-1 protease inhibitor 4	C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O	5.19999981	449129;489758;489761;5327434;44343021;46936462;69272666;102303146	COCONUT:(CNP0021302);PubChem:(449129 489758 489761 5327434 44343021 46936462 69272666 102303146);PubMed;PubChem class - bio and metabolites	18874434	649.32712	677.7850000000001	8090_sirius_8607	8607
-9143	1	1	1	1	0.08142873404154419	-490.20734320189797	0.9999999999999999	95.41898264510297	C34H43N3O6	[M + H]+	FOADMCJCIRJHTO	InChI=1S/C34H43N3O6/c1-17-9-8-11-24-31(41)20(4)19(3)29-26(14-22-16-35-25-12-7-6-10-23(22)25)37-33(43)34(24,29)28(39)15-27(36-21(5)38)32(42)30(40)18(2)13-17/h6-8,10-13,16-17,24,26-27,29-32,35,40-42H,9,14-15H2,1-5H3,(H,36,38)(H,37,43)	null	CC1CC=CC2C(C(=C(C3C2(C(=O)CC(C(C(C(=C1)C)O)O)NC(=O)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C)O	1.10000002	102571679;124857601;124857602;124857603;124857604;134730224	COCONUT:(CNP0348536);Training Set;PubChem:(102571679 124857601 124857602 124857603 124857604 134730224);additional	2637826	590.32347	672.2462499999999	7923_sirius_8416	8416
-9144	1	4	1	6	0.08126885805820391	-147.8056334050412	0.11658291457286432	8.369181834435036	C22H28O6	[M + K]+	OJAPMIVDDLNRIZ	InChI=1S/C22H28O6/c1-7-13(3)21(24)27-18-10-12(2)8-9-17(26-16(6)23)14(4)11-19-20(18)15(5)22(25)28-19/h7-8,11,17-20H,5,9-10H2,1-4,6H3	null	CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)C	3.0999999	101938151;101938152	COCONUT:(CNP0342978);Natural Products:(UNPD109344 UNPD167364);PubChem:(101938151 101938152);SuperNatural:(SN00300018 SN00313352)	3178498	427.15245	530.26875	5078_sirius_5297	5297
-9145	1	1	1	1	0.08122929911640805	-309.0471736548662	0.9999999999999999	71.48295380654362	C22H31NO4	[M + Na]+	MAUKZDZPGRICGP	InChI=1S/C22H31NO4/c1-13-11-20(27-4)15(3)19-12-17(5-6-18(13)19)14(2)21(24)23-9-7-16(8-10-23)22(25)26/h11,14,16-17H,5-10,12H2,1-4H3,(H,25,26)	1-[(2S)-2-[(2R)-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]piperidine-4-carboxylate	CC1=CC(=C(C2=C1CCC(C2)C(C)C(=O)N3CCC(CC3)C(=O)O)C)OC	3.70000005	7135385;7135386	COCONUT:(CNP0042184);PubChem:(7135385 7135386);SuperNatural:(SN00007900);ZINC bio:(ZINC04222624)	3153922	396.21516	703.469453125	8523_sirius_9090	9090
-9146	1	1	1	1	0.08118344724059665	-486.56834314004254	0.9999999999999999	35.15354583576063	C30H41NO6	[M + H]+	AVASIWUXPVFFGK	InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)	cytochalasin p	CC1CC=CC2C(C(C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)(C)O)O	2.9000001	6442847;13892288;13892289;10414033;23641106;53316349;131751726;139585282;137322369	COCONUT:(CNP0146376);HMDB:(35368);KNApSAcK:(11347);Natural Products:(UNPD95952);PubChem:(6442847 13892288 13892289 10414033 23641106 53316349 131751726 139585282 137322369);SuperNatural:(SN00390170);PubChem class - bio and metabolites;PubMed	19955802	512.30126	934.3115625	11768_sirius_12628	12628
-9147	1	1	1	1	0.08111782455422709	-477.9479431186107	0.9999999999999999	94.83565759461278	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.32774	644.808125	7382_sirius_7828	7828
-9148	1	7	1	1	0.08110366603365335	-243.34896903488266	0.9999999999999999	6.8501586696647525	C37H40N2O6	[M + Na]+	HGNHIFJNOKGSKI	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3	Oxyacanthine	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	6.30000019	371257;442333;5320345;6712993;12313848;10031631;21582965;90662359	HMDB:(30172);SuperNatural:(SN00098408 SN00393734 SN00162591);ZINC bio:(ZINC30726947);additional;MeSH:(442333);PubMed;NORMAN:(NS00043913);COCONUT:(CNP0153582);KNApSAcK:(1897);Natural Products:(UNPD18575 UNPD25471 UNPD54018);PubChem:(371257 442333 5320345 6712993 12313848 10031631 21582965 90662359);CHEBI:(7853);PubChem class - bio and metabolites;KEGG:(C09598);Training Set	20767102	631.27871	809.8090625	10059_sirius_10775	10775
-9149	1	1	1	1	0.08103179275472398	-254.07788765601302	0.0	90.23272284050688	C20H18O5	[M + H]+	TZJIZXMKZQKKLA	InChI=1S/C20H18O5/c1-3-11-7-13-17(9-14(11)21)25-15(4-2)19(20(13)22)12-5-6-16-18(8-12)24-10-23-16/h5-9,21H,3-4,10H2,1-2H3	Oprea1_840565	CCC1=CC2=C(C=C1O)OC(=C(C2=O)C3=CC4=C(C=C3)OCO4)CC	4.19999981	5413050	COCONUT:(CNP0277019);PubChem:(5413050);SuperNatural:(SN00076081);ZINC bio:(ZINC06519574)	3153922	339.12321	553.77	5555_sirius_5823	5823
-9150	1	1	1	1	0.08097649804474365	-387.30725276678527	0.9999999999999999	16.608628054495725	C34H42N2O4	[M + Na]+	GERIGMSHTUAXSI	InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3	Tropyl isatropate	CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	6.0	1550670;1550671;265028;442995;5321914;21769908;21769909;25021287;98064483;98064484;98064485;98192138;98192139;98192140;101614997;101614998;101667974;124762875;124762876;124762877;124762878;131707166	NORMAN:(NS00046772);COCONUT:(CNP0037384 CNP0107587);KNApSAcK:(2278);Natural Products:(UNPD57530 UNPD4013);PubChem:(1550670 1550671 265028 442995 5321914 21769908 21769909 25021287 98064483 98064484 98064485 98192138 98192139 98192140 101614997 101614998 101667974 124762875 124762876 124762877 124762878 131707166);SuperNatural:(SN00387966 SN00162449 SN00297632);CHEBI:(3006);additional;KEGG:(C10845);Training Set	3981618	565.30468	836.1342187500001	10368_sirius_11108	11108
-9151	1	2	1	2	0.08093942316011196	-397.5321533076854	0.033668341708542715	68.90221275352312	C20H27N5O6	[M + H]+	SSRROQKGNNNOOU	InChI=1S/C20H27N5O6/c1-24-17-16(18(27)23-20(24)28)25(19(22-17)21-9-4-10-29-2)11-13(26)12-31-15-7-5-14(30-3)6-8-15/h5-8,13,26H,4,9-12H2,1-3H3,(H,21,22)(H,23,27,28)	7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione	CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CC(COC3=CC=C(C=C3)OC)O	0.899999976	3803713;41011640;41012359	PubChem:(3803713 41011640 41012359);PubChem class - safety and toxic	67108866	434.20322	231.36374999999998	1124_sirius_1154	1154
-9152	1	1	1	1	0.08085801791957815	-304.65172040904605	0.9999999999999999	112.49579892910717	C24H38O10	[M + H3N + H]+	RHDHLQKXFJOPEK	InChI=1S/C24H38O10/c1-10(25)33-18-12-7-8-13-22(6,31)15-14(27)16(28)20(3,4)24(15,32)17(29)19(34-11(2)26)23(13,18)9-21(12,5)30/h12-19,27-32H,7-9H2,1-6H3	Kalmitoxin VI	CC(=O)OC1C2CCC3C1(CC2(C)O)C(C(C4(C(C3(C)O)C(C(C4(C)C)O)O)O)O)OC(=O)C	-1.10000002	44559347	PubChem:(44559347);COCONUT:(CNP0080215)	2097154	504.28106	556.4828124999999	5583_sirius_5855	5855
-9153	1	1	1	1	0.08078528435292762	-526.2465946481734	0.9999999999999999	32.247498182410226	C11H15NO7S	[M + Na]+	MJKJLXUYCYMJFE	InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(9(5-7)18-2)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)	null	CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N	-2.20000005	73707579	PubChem:(73707579);CHEBI:(124932)	34	328.04674	180.95749999999998	720_sirius_740	740
-9154	1	1	1	2	0.08074906091636176	-586.9819412214027	0.9859296482412061	32.78691282972567	C27H41NO8	[M + H]+	YQDJUXPUIRGKNV	InChI=1S/C27H41NO8/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)26(34)19(3)27(35)22(36-4)12-7-5-6-8-13-25(32)33/h7-8,12-14,17,19-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)	Dorrigocin B	CC(C=C(C)C(C(C)C(C(C=CCCC=CC(=O)O)OC)O)O)C(=O)CCCC1CC(=O)NC(=O)C1	1.79999995	9806250;44543727;44563471;51693390;51693392;51693394;74483599;91356949;98050278;98642748;124871529;124871530;124871531	COCONUT:(CNP0066593 CNP0278287);Natural Products:(UNPD62559 UNPD88527);PubChem:(9806250 44543727 44563471 51693390 51693392 51693394 74483599 91356949 98050278 98642748 124871529 124871530 124871531);SuperNatural:(SN00033152 SN00036773 SN00033151 SN00036772 SN00348795 SN00033150 SN00349826 SN00036771 SN00036200);ZINC bio:(ZINC03946016 ZINC13907697 ZINC13907698 ZINC13907699 ZINC35457105 ZINC35457110 ZINC35457112);additional;MeSH:(44543727);Training Set;PubMed;KEGG Mine	8593662022	508.29108	271.315	1608_sirius_1649	1649
-9155	1	1	1	1	0.08061127815323682	-355.91620661100865	0.9999999999999999	18.09071275535736	C32H36N2O6	[M + Na]+	QLRPWAUDTVALBC	InChI=1S/C32H36N2O6/c1-5-33(6-2)16-17-34-29(23-12-15-26(35)27(19-23)39-4)28(31(37)32(34)38)30(36)25-14-13-24(18-21(25)3)40-20-22-10-8-7-9-11-22/h7-15,18-19,29,35-36H,5-6,16-17,20H2,1-4H3	1-(2-diethylaminoethyl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione	CCN(CC)CCN1C(C(=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)O)C(=O)C1=O)C4=CC(=C(C=C4)O)OC	5.19999981	3437614;3952536;5826039;5967963;98321531;98321533;97956707;97956708	PubChem:(3437614 3952536 5826039 5967963 98321531 98321533 97956707 97956708);PubChem class - safety and toxic	67108866	567.24737	655.31	7555_sirius_8009	8009
-9156	1	1	1	1	0.08060343391182402	-550.2987017454582	0.9999999999999999	83.84818306730726	C31H43NO5	[M + H]+	SIVNPBIWWXXOEF	InChI=1S/C31H43NO5/c1-23(33)22-32-27-10-6-9-25(19-27)8-5-4-7-24-15-17-31(35,18-16-24)21-28(34)13-11-26-12-14-29(36-2)30(20-26)37-3/h6,9-10,12,14-15,17,19-20,23-24,32-33,35H,4-5,7-8,11,13,16,18,21-22H2,1-3H3	null	CC(CNC1=CC=CC(=C1)CCCCC2CCC(C=C2)(CC(=O)CCC3=CC(=C(C=C3)OC)OC)O)O	6.2552681	""	COCONUT:(CNP0198434);SuperNatural:(SN00174951)	3145728	510.32199	913.32875	11420_sirius_12240	12240
-9157	1	1	1	3	0.08059745214635643	-705.2909182813862	0.09396984924623117	36.40254617157281	C24H35N5O10	[M + H]+	YKFLNSYWPDARTR	InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)	12-Nbtcta	C1CN(CCN(CC(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O	-8.5	131043	MeSH:(131043);PubChem:(131043);PubMed	70	554.24791	568.571875	5776_sirius_6067	6067
-9158	1	1	1	1	0.08059440776161714	-317.08624480864694	0.9999999999999999	57.3637375420311	C35H38N2O6	[M + H]+	VHJATXSSUHGHHL	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-21-4-7-25(8-5-21)43-35-16-22(6-9-30(35)38)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3	(1S)-1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O)OC	5.5999999	13895819;21582950;101424444	COCONUT:(CNP0196183);Natural Products:(UNPD29667 UNPD130170);PubChem:(13895819 21582950 101424444);SuperNatural:(SN00252930 SN00286942);KEGG Mine	8593113090	583.28092	749.12296875	9354_sirius_10000	10000
-9159	1	1	1	1	0.08058545389098168	-291.89595019587114	0.9999999999999999	163.00436688599856	C24H43NO2	[M + H]+	IBWKUNFSCAKUJN	InChI=1S/C24H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4/h16-19,23,26H,5-15,20-21H2,1-4H3/q+1	[3-(4-dodecylphenoxy)-2-hydroxypropyl]-trimethylazanium	CCCCCCCCCCCCC1=CC=C(C=C1)OCC(C[N+](C)(C)C)O	7.5	109349	PubChem:(109349);NORMAN:(NS00062084)	262146	378.33721	915.09875	11441_sirius_12266	12266
-9160	1	1	1	1	0.08058403361567563	-454.4878993181133	0.9999999999999999	19.383812110017317	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.24749	710.92716796875	8706_sirius_9286	9286
-9161	1	1	3	3	0.08057362309759304	-57.226120133430086	0.9999999999999999	111.25492850012934	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16408	684.77625	8193_sirius_8728	8728
-9162	1	1	1	1	0.08049921877178466	-153.22089184833067	0.9999999999999999	106.56397512330358	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32676	1028.0546091000483	13012_sirius_14033	14033
-9163	1	9	1	1	0.08048749644530906	-115.88049622989006	0.033165829145728645	0.12659421285359063	C14H28O2S	[M + K]+	KWBUOPQCPRMHDW	InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3	S-Lauroylmercaptoethanol	CCCCCCCCCCCC(=O)SCCO	5.0999999	191167	PubChem:(191167);MeSH:(191167)	6	299.14541	514.825	4783_sirius_4979	4979
-9164	1	1	1	1	0.08048357132106575	-123.79146160880236	0.9999999999999999	49.1763106275695	C20H20O5	[M + Na]+	OIXPKFRMEUTHOG	InChI=1S/C20H20O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,21-22H,1-4H3	alpha-Guaiaconic acid	CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	4.30000019	165795	COCONUT:(CNP0171943);Natural Products:(UNPD114694);PubChem:(165795);SuperNatural:(SN00036058);ZINC bio:(ZINC00019047);additional;MeSH:(165795);Training Set;PubMed	3727430	363.12062	587.6257421875	6133_sirius_6465	6465
-9165	1	1	1	1	0.08044997700892753	-256.1997586043959	0.9999999999999999	20.137839752707432	C15H21NO4	[M + H]+	ZVJSZUBVIJUZQZ	InChI=1S/C15H21NO4/c1-18-9-10-20-14-11-16(7-8-19-12-14)15(17)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3	null	COCCOC1CN(CCOC1)C(=O)C2=CC=CC=C2	0.800000012	75367820	PubChem:(75367820);COCONUT:(CNP0010852)	2097154	280.15509	605.1839038214357	6479_sirius_6835	6835
-9166	1	2	1	2	0.0803881425103878	-401.9392617666145	0.2648241206030151	35.75368463007303	C16H35NO4	[M + H]+	QGPVUDVUQJTALV	InChI=1S/C16H36NO4/c1-3-4-5-6-7-8-13-21-15-16(20)14-17(2,9-11-18)10-12-19/h16,18-20H,3-15H2,1-2H3/q+1	bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium	CCCCCCCCOCC(C[N+](C)(CCO)CCO)O	1.60000002	14415758	PubChem:(14415758);NORMAN:(NS00063320)	262146	306.26287	358.55437500000005	2859_sirius_2943	2943
-9167	1	1	1	1	0.08034062405706599	-418.56084212918614	0.9999999999999999	92.39460980596783	C23H32N2O3	[M + H]+	KFJWKRRPZNNFEU	InChI=1S/C23H32N2O3/c1-5-25(19(2)26)21-11-15-23(16-12-21)28-18-8-6-7-17-27-22-13-9-20(10-14-22)24(3)4/h9-16H,5-8,17-18H2,1-4H3	4''-(5-(p-(Dimethylamino)phenoxy)pentyloxy)-N-ethylacetanilide	CCN(C1=CC=C(C=C1)OCCCCCOC2=CC=C(C=C2)N(C)C)C(=O)C	4.5	59704	PubChem:(59704);PubChem class - safety and toxic	67108866	385.24913	730.6959084701539	9076_sirius_9696	9696
-9168	1	1	1	1	0.0802288134437498	-131.9437840897024	0.9999999999999999	52.798278566786266	C19H34O11	[M + Na]+	KTXHXKVYQSVMQS	InChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2	Ebracteatoside D	C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.70000005	636597;20979872;22297257	COCONUT:(CNP0180945);KNApSAcK:(37084);Natural Products:(UNPD121225);PubChem:(636597 20979872 22297257);SuperNatural:(SN00248445);KEGG Mine	8593113106	461.19973	285.21687499999996	1807_sirius_1855	1855
-9169	1	1	1	1	0.08009841276114615	-72.04631023324814	0.9999999999999999	14.667562642066041	C17H30O10	[M + Na]+	NVTNXPADRDASMP	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3	Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside	CCC=CCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.4000001	6507054;6444012;11560275;102358960;131751183	COCONUT:(CNP0152763);HMDB:(31690);Natural Products:(UNPD178983);PubChem:(6507054 6444012 11560275 102358960 131751183);SuperNatural:(SN00359125);additional;PubChem class - bio and metabolites;MeSH:(6444012 131751183);Training Set;PubMed	20496462	417.17379	272.25125	1627_sirius_1669	1669
-9170	1	1	1	1	0.07998408880183565	-106.58885551919641	0.9999999999999999	237.85818388157938	C14H18O4	[M + H]+	JKKINZIOUQDBFU	InChI=1S/C14H18O4/c1-7-3-4-10-11(17-10)6-9(15)13-8(2)14(16)18-12(13)5-7/h5,9-13,15H,2-4,6H2,1H3	null	CC1=CC2C(C(CC3C(O3)CC1)O)C(=C)C(=O)O2	1.0	101618842	COCONUT:(CNP0183453);Natural Products:(UNPD142432);PubChem:(101618842);SuperNatural:(SN00238656)	3178498	251.12802	269.8775	1589_sirius_1630	1630
-9171	1	1	1	1	0.07990321404888401	-483.418687345713	0.9999999999999999	61.91491105670221	C31H29NO6	[M + H]+	QLLYHUJKRPXZKZ	InChI=1S/C31H29NO6/c33-29(24-13-11-21(12-14-24)19-32-31(35)36-20-22-7-3-1-4-8-22)37-26-16-15-25-17-27(23-9-5-2-6-10-23)30(34)38-28(25)18-26/h1-10,15-18,21,24H,11-14,19-20H2,(H,32,35)	(2-oxo-3-phenylchromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate	C1CC(CCC1CNC(=O)OCC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C=C(C(=O)O4)C5=CC=CC=C5	5.9000001	3621726	COCONUT:(CNP0383276);PubChem:(3621726);SuperNatural:(SN00083127);ZINC bio:(ZINC08952261)	3153922	512.20725	783.0084374999999	9782_sirius_10472	10472
-9172	1	1	1	1	0.07989345492632066	-373.0927432291432	0.9999999999999999	106.64516590576287	C26H41NO4	[M + H]+	CRLMJWIVLAYVQR	InChI=1S/C26H41NO4/c1-20(2)9-8-11-22(19-27-3)10-6-5-7-12-23(28)18-24(29)15-13-21-14-16-25(30)26(17-21)31-4/h13-17,20,22,27,30H,5-12,18-19H2,1-4H3/p+1	null	CC(C)CCCC(CCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC)C[NH2+]C	0.0	""	COCONUT:(CNP0094989 CNP0058229);SuperNatural:(SN00176960)	3145728	432.31144	860.84	10708_sirius_11474	11474
-9173	1	1	1	1	0.07986084072295611	-399.85778338198355	0.9999999999999999	94.46934503184778	C33H48N2O2	[M + H]+	WZFBYWXOERTQBK	InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5	6.69999981	101600041	COCONUT:(CNP0207626);KNApSAcK:(25522);Natural Products:(UNPD147655);PubChem:(101600041);SuperNatural:(SN00376122)	3178514	505.37959	894.55	11157_sirius_11948	11948
-9174	1	1	1	1	0.07985075753677749	-331.59211806328454	0.9999999999999999	29.866686583367127	C23H27NO2	[M + Na]+	SALFRFIYEMQASK	InChI=1S/C23H27NO2/c1-14(2)6-5-7-15(3)8-10-19-22-20(12-16(4)23(19)26)18-11-9-17(25)13-21(18)24-22/h6,8-9,11-13,24-26H,5,7,10H2,1-4H3	1-(3,7-dimethylocta-2,6-dienyl)-3-methyl-9H-carbazole-2,7-diol	CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=C2C=CC(=C3)O	6.80000019	375147;5467514	COCONUT:(CNP0277034);KNApSAcK:(24702);Natural Products:(UNPD147928);PubChem:(375147 5467514)	2129938	372.1937	571.680625	5831_sirius_6125	6125
-9175	1	7	1	7	0.07983088393705852	-156.4101735883689	0.010552763819095479	24.02633748700928	C21H38O10	[M + H]+	BHWSFNSRHUHRIJ	InChI=1S/C21H38O10/c1-19(2,27)10-4-5-21(29,12-7-14(23)20(3,28)11(12)6-10)9-30-18-17(26)16(25)15(24)13(8-22)31-18/h10-18,22-29H,4-9H2,1-3H3	null	CC1(C2CC(CCC(C2CC1O)(COC3C(C(C(C(O3)CO)O)O)O)O)C(C)(C)O)O	-1.28885043	""	COCONUT:(CNP0381914);Natural Products:(UNPD179247);SuperNatural:(SN00281009)	3178496	451.25282	465.0875	4081_sirius_4223	4223
-9176	1	2	1	1	0.07965644750669952	-454.27603449751916	0.9989949748743717	39.93432645132926	C34H50N2O2	[M + Na]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	541.37703	988.0224999999999	12598_sirius_13574	13574
-9177	1	1	1	1	0.07963385757011064	-215.34172855506316	0.9999999999999999	121.13377133893226	C27H34O2	[M + H]+	QRBHBVHUKHCWJF	InChI=1S/C27H34O2/c1-6-22-17-19(3)23-20(4)18-27(7-2,26(5,24(22)23)25(28)29)16-12-11-15-21-13-9-8-10-14-21/h8-19,23-24H,6-7H2,1-5H3,(H,28,29)	null	CCC1=CC(C2C1C(C(C=C2C)(CC)C=CC=CC3=CC=CC=C3)(C)C(=O)O)C	6.57505465	""	COCONUT:(CNP0173090);Natural Products:(UNPD165625);SuperNatural:(SN00285953)	3178496	391.26399	723.3978222656251	8969_sirius_9580	9580
-9178	1	1	1	2	0.07962567342028838	-364.0866408652357	0.08693467336683416	45.59338259044705	C25H31N5O3	[M + H]+	NWUFGLDPGOLEFF	InChI=1S/C25H31N5O3/c1-16-12-17(2)27-24(22(16)15-26)30-10-8-20(9-11-30)29-25(32)23(28-18(3)31)14-19-6-5-7-21(13-19)33-4/h5-7,12-13,20,23H,8-11,14H2,1-4H3,(H,28,31)(H,29,32)	2-acetamido-N-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide	CC1=CC(=NC(=C1C#N)N2CCC(CC2)NC(=O)C(CC3=CC(=CC=C3)OC)NC(=O)C)C	3.0	648923;28073530;28073533	PubChem:(648923 28073530 28073533);PubMed;CHEBI:(121515)	98	450.24883	388.7182421875	3208_sirius_3302	3302
-9179	1	1	1	2	0.07961162994642952	-429.2935799213049	0.9753768844221108	56.39702382854486	C28H25NO7	[M + H]+	SGXYKVLUHHFQAA	InChI=1S/C28H25NO7/c1-33-21-11-9-20(10-12-21)24-17-27(31)36-25-16-22(13-14-23(24)25)35-26(30)8-5-15-29-28(32)34-18-19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17H,5,8,15,18H2,1H3,(H,29,32)	[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylamino)butanoate	COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OC(=O)CCCNC(=O)OCC4=CC=CC=C4	4.30000019	1750413	COCONUT:(CNP0261982);PubChem:(1750413);SuperNatural:(SN00052881);ZINC bio:(ZINC02093603)	3153922	488.1709	656.7615625000001	7561_sirius_8015	8015
-9180	1	1	1	1	0.07960680712133551	-253.51990428068254	0.9999999999999999	76.30539768355221	C9H11NO7	[M + H3N + H]+	BYMOOYNBSJDHEX	InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)3-7(4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)	null	C1=C(C(=CC(=C1O)OO)OO)CC(C(=O)O)N	-2.29999995	49867771	PubChem:(49867771);PubChem class - bio and metabolites	16777218	263.08773	69.61812499999999	366_sirius_374	374
-9181	1	1	1	1	0.07956028380466892	-264.87981916261464	0.9999999999999999	42.73212570522008	C16H21NO5	[M + H3N + H]+	WQQOKAKJKDTIBY	InChI=1S/C16H21NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-11,17H,4-6H2,1-3H3	CBMicro_044664	CCOC1=CC=C(C=C1)NC=C(C(=O)OCC)C(=O)OCC	3.5999999	2267551	PubChem:(2267551);NORMAN:(NS00003055)	262146	325.17636	394.484375	3265_sirius_3365	3365
-9182	1	1	1	1	0.07951508402684736	-441.2985931322211	0.9999999999999999	65.30704071965906	C26H39NO7	[M + H]+	XFHHDSNHTSJOKY	InChI=1S/C26H38NO7/c1-15(2)7-4-10-20(30)18-8-5-9-19-22-16(13-28)24(33-21(22)11-6-12-27(18)19)25-23(32-3)17(14-29)26(31)34-25/h11,15-16,18-20,22,28,30H,4-10,12-14H2,1-3H3/q-1/p+1	null	CC(C)CCCC(C1CCCC2[NH+]1CCC=C3C2C(C(=C4C(=C(C(=O)O4)C[O-])OC)O3)CO)O	0.0	""	COCONUT:(CNP0033226);SuperNatural:(SN00168490)	3145728	478.28059	703.2829272460938	8536_sirius_9105	9105
-9183	1	1	1	1	0.07944647187372555	-281.92910306817237	0.9999999999999999	158.4719660458635	C24H38O10	[M + H]+	RHDHLQKXFJOPEK	InChI=1S/C24H38O10/c1-10(25)33-18-12-7-8-13-22(6,31)15-14(27)16(28)20(3,4)24(15,32)17(29)19(34-11(2)26)23(13,18)9-21(12,5)30/h12-19,27-32H,7-9H2,1-6H3	Kalmitoxin VI	CC(=O)OC1C2CCC3C1(CC2(C)O)C(C(C4(C(C3(C)O)C(C(C4(C)C)O)O)O)O)OC(=O)C	-1.10000002	44559347	PubChem:(44559347);COCONUT:(CNP0080215)	2097154	487.25446	556.0478125	5582_sirius_5854	5854
-9184	1	1	2	2	0.07939987973081006	-89.83866743003391	0.9999999999999999	182.60485138896732	C15H22O5	[M - H2O + H]+	GBHKILLDPRFXNU	InChI=1S/C15H22O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,12,16-17,20H,8-9H2,1-3H3,(H,18,19)	9''-hydroxyabscisate	CC1=CC(CC(C1(C=CC(=CC(=O)O)C)O)(C)CO)O	1.0	131752585	COCONUT:(CNP0317182);HMDB:(39241);PubChem:(131752585);KEGG Mine;PubChem class - bio and metabolites	8608808970	265.1438	201.2	869_sirius_894	894
-9185	1	1	1	1	0.07938864153915172	-354.8983533183808	0.9999999999999999	59.06162058481077	C13H14N2O6	[M + H]+	IKLXLRRNKJKWMY	InChI=1S/C13H14N2O6/c16-9(17)4-7-8(5-15-11(7)13(20)21)6-2-1-3-14-10(6)12(18)19/h1-3,7-8,11,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)	Acromelic acid E	C1C(C(C(N1)C(=O)O)CC(=O)O)C2=C(N=CC=C2)C(=O)O	-2.79999995	3086662;71345953	COCONUT:(CNP0225129);Natural Products:(UNPD10691 UNPD48282);PubChem:(3086662 71345953)	2129922	295.09298	75.52	456_sirius_466	466
-9186	1	1	1	1	0.0793106397735707	-479.9727156433926	0.9999999999999999	46.76698031258732	C32H50N2O3	[M + H]+	DBXHZANESQXVDZ	InChI=1S/C32H50N2O3/c35-24-25-16-12-8-4-3-6-10-14-19-33-21-18-28-26-22-27(25)30(33)32(28)31(37)29(36)17-13-9-5-1-2-7-11-15-20-34(32)23-26/h2,5,7,9,13,17,24-31,36-37H,1,3-4,6,8,10-12,14-16,18-23H2	null	C1CCCCC(C2CC3CN4CCCC=CCC=CC=CC(C(C45C3CCN(C52)CCCC1)O)O)C=O	5.34894896	""	COCONUT:(CNP0287280);Natural Products:(UNPD15960);SuperNatural:(SN00232151)	3178496	511.38961	974.22	12398_sirius_13329	13329
-9187	1	1	1	1	0.0792976295555398	-227.63786152355652	0.9999999999999999	84.02643636345485	C15H27NO2S	[M + H]+	DXTLBEQSVNRVKT	InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3	Caswell No. 085	CCCCCCCCCCCC(=O)OCCSC#N	6.0	9319	NORMAN:(NS00028858);PubChem class - safety and toxic;PubChem:(9319)	67371010	286.1835	629.685	7035_sirius_7442	7442
-9188	1	1	1	1	0.07919290347890215	-314.8340681952354	0.407035175879397	45.350815038178695	C29H32O7	[M + Na]+	CWRYPPNSJYPYHC	InChI=1S/C29H32O7/c1-9-28(3,4)18-13-17-15-21(33-8)24-25(22(17)36-27(18)31)34-23(26(35-24)29(5,6)10-2)16-11-12-19(30)20(14-16)32-7/h9-15,23,26,30H,1-2H2,3-8H3	null	CC(C)(C=C)C1C(OC2=C3C(=CC(=C2O1)OC)C=C(C(=O)O3)C(C)(C)C=C)C4=CC(=C(C=C4)O)OC	6.69999981	11167790;101136376	PubChem:(11167790 101136376);COCONUT:(CNP0081606)	2097154	515.20437	625.135	6943_sirius_7342	7342
-9189	1	1	1	5	0.0791881620032032	-430.16868895196853	0.16381909547738696	74.92121090929864	C21H25NO7S	[M + K]+	POSHWWRILMRTTE	InChI=1S/C21H25NO7S/c1-26-16-12-20(28-3)17(21(13-16)29-4)7-10-30(24,25)14-15-5-6-19(27-2)18(11-15)22-8-9-23/h5-7,9-13,22H,8,14H2,1-4H3	null	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC=O	2.5	73707390;139032032	PubChem:(73707390 139032032);CHEBI:(94588)	34	474.09761	668.21875	7788_sirius_8264	8264
-9190	1	1	1	1	0.07918396088942058	-288.1070243445147	0.9899497487437187	24.70354997046154	C23H37NO9	[M + H]+	LSOOKZNJSRIBDY	InChI=1S/C23H37NO9/c1-13-6-7-16-14(2)20(29-18(26)9-8-17(25)24-12-19(27-4)28-5)30-21-23(16)15(13)10-11-22(3,31-21)32-33-23/h13-16,19-21H,6-12H2,1-5H3,(H,24,25)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)NCC(OC)OC)C	2.0999999	4838386;16403887;44713133;95372701;95796328;98138188;98138189;125113504;125113505;125113506;126505215	COCONUT:(CNP0408932);PubChem:(4838386 16403887 44713133 95372701 95796328 98138188 98138189 125113504 125113505 125113506 126505215);SuperNatural:(SN00112955 SN00109530);ZINC bio:(ZINC70699614 ZINC72332916)	3153922	472.2547	295.51249999999993	1972_sirius_2024	2024
-9191	1	6	1	5	0.0790238043346557	-271.39402580275316	0.012060301507537688	24.50327913985034	C23H20ClN3O5	[M + Na]+	ASTIMLHIGANNLU	InChI=1S/C23H20ClN3O5/c1-16(32-22-12-8-20(9-13-22)27(29)30)23(28)26-25-14-17-4-10-21(11-5-17)31-15-18-2-6-19(24)7-3-18/h2-14,16H,15H2,1H3,(H,26,28)	N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenoxy)propanamide	CC(C(=O)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)[N+](=O)[O-]	5.19999981	3778017;9635508;92178333;92217822	PubChem:(3778017 9635508 92178333 92217822);PubChem class - safety and toxic	67108866	476.09931	399.43734374999997	3323_sirius_3429	3429
-9192	1	1	2	2	0.07900661754888273	-339.3108031887647	0.9999999999999999	72.63610817808504	C18H27NO5	[M - H2O + H]+	KEJXLQUPYHWCNM	InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3	Fabantol	CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC	2.79999995	15004	NORMAN:(NS00004551);PubChem:(15004);CHEBI:(135432);MeSH:(15004);PubChem class - safety and toxic;PubMed	67371110	320.18659	519.5255834960938	4854_sirius_5058	5058
-9193	1	1	1	1	0.07883267239056439	-524.6753563957827	0.0	51.470334083372386	C25H30ClN3O5	[M + H]+	TZHOLYZUQCPXDH	InChI=1S/C25H30ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13,15,27H2,1H3,(H,28,30)(H,29,31)	null	COC1=CC2=C(C=C1)OCCCCOC3=C(C=C(CC(NC2=O)C(=O)NC4(CC4)CN)C=C3)Cl	3.0	132990902	PubChem:(132990902);PubChem class - bio and metabolites	16777218	488.19397	880.976328125	10963_sirius_11740	11740
-9194	1	1	1	1	0.07864388412763185	-201.93974097511745	0.9999999999999999	34.665316476149584	C25H32O8	[M + Na]+	ZHPLIOLOHFYBKM	InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h12-13,16-17H,7-11H2,1-6H3	null	CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CCC	2.72808909	""	COCONUT:(CNP0286496);Natural Products:(UNPD50857);SuperNatural:(SN00272917)	3178496	483.19942	953.31875	12071_sirius_12963	12963
-9195	1	1	1	1	0.07859886499944553	-130.56278868169835	0.9999999999999999	97.11801452974075	C11H18O9	[M + H]+	GPIJMIWHLZJMMT	InChI=1S/C11H18O9/c12-2-5-4(1-7(14)18-5)19-11-10(17)9(16)8(15)6(3-13)20-11/h4-6,8-13,15-17H,1-3H2	null	C1C(C(OC1=O)CO)OC2C(C(C(C(O2)CO)O)O)O	-3.0	102322384	COCONUT:(CNP0252439);Natural Products:(UNPD27754);PubChem:(102322384);SuperNatural:(SN00329411)	3178498	295.10321	210.28734375	934_sirius_960	960
-9196	1	1	1	3	0.0784037469532616	-466.5567415762854	0.8603015075376884	71.00613185513637	C32H46N4O4	[M + Na]+	ONZMGLOOFFOJCP	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)	null	CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(CC1OC)C)C)CCC4=CC=CC=C4	5.0999999	54631310;54631311;54631398;54631455;54631465;54631554;53382626;53382697	PubChem:(54631310 54631311 54631398 54631455 54631465 54631554 53382626 53382697);CHEBI:(102132 98213 98092 101024 101546 101186 100207 99583)	34	573.34088	887.051875	11047_sirius_11831	11831
-9197	1	1	1	1	0.07837666712683573	-447.6324266386288	0.9999999999999999	48.88863362878143	C33H38N4O7	[M + H]+	YBMURDXOXTZLGU	InChI=1S/C33H38N4O7/c1-19(38)35-22-9-11-23(12-10-22)37-30(41)7-6-16-34-27-15-13-24-25(18-28(27)40)26(36-20(2)39)14-8-21-17-29(42-3)32(43-4)33(44-5)31(21)24/h9-13,15,17-18,26H,6-8,14,16H2,1-5H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4=CC=C(C=C4)NC(=O)C)OC)OC)OC	3.40828967	75491855;110210041;124864424	PubChem:(75491855 110210041 124864424);COCONUT:(CNP0403792)	2097154	603.28213	694.891875	8359_sirius_8912	8912
-9198	1	1	1	1	0.07834269113497891	-353.4475634707031	0.9999999999999999	54.00779212973759	C30H50N2O3	[M + H]+	IGAXGECSCJPYKE	InChI=1S/C30H50N2O3/c1-19(31(6)7)25-21(34)16-28(5)23-11-10-22-26(3,18-35-20(2)33)24(32(8)9)12-13-29(22)17-30(23,29)15-14-27(25,28)4/h10-11,19,21-25,34H,12-18H2,1-9H3	crophylline-A	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)COC(=O)C)N(C)C)C)C)O)N(C)C	5.0	495201;11969974;101606429	COCONUT:(CNP0109203);Natural Products:(UNPD153045);PubChem:(495201 11969974 101606429);SuperNatural:(SN00316784)	3178498	487.3897	1003.15625	12783_sirius_13785	13785
-9199	1	1	1	1	0.07833309436688266	-87.07525929804545	0.9999999999999999	35.81476240030729	C21H24O6	[M + K]+	NQWVSMVXKMHKTF	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3	Arctigenen	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC	3.5999999	64981;230232;377766;5318509;28125531;36689132	HMDB:(30087);SuperNatural:(SN00002371 SN00232025 SN00156314);ZINC bio:(ZINC00899931 ZINC01615343 ZINC01615344 ZINC01615345);additional;MeSH:(64981);Plantcyc:(CPD-17600);PubMed;COCONUT:(CNP0213992);KNApSAcK:(608);Natural Products:(UNPD80868 UNPD165401 UNPD195886);PubChem:(64981 230232 377766 5318509 28125531 36689132);CHEBI:(79);PubChem class - bio and metabolites;KEGG:(C10545);Training Set;PubChem class - drug;Biocyc:(CPD-17600)	54192510	411.12135	574.5872534179687	5903_sirius_6204	6204
-9200	1	1	1	1	0.07831568935929271	-108.02391736986957	0.9999999999999999	94.55373489849482	C24H30O8	[M + Na]+	HRLFUIXSXUASEX	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3	Yangabin	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	2.9000001	1549056;99091;167452;443028;7098693;6560203;10049223;12697527;24838285;49855220;51407984;51407985;124514685;137470123;137705980	SuperNatural:(SN00024329 SN00036750 SN00036262 SN00020523 SN00011415 SN00357578 SN00228079 SN00011414);ZINC bio:(ZINC04098936 ZINC04897313 ZINC04897314 ZINC13660259 ZINC13660263 ZINC18285528);additional;MeSH:(99091 167452 443028 10049223 137705980);PubMed;COCONUT:(CNP0264911);KNApSAcK:(642);Natural Products:(UNPD190292 UNPD3158 UNPD109194 UNPD132367 UNPD196798);PubChem:(1549056 99091 167452 443028 7098693 6560203 10049223 12697527 24838285 49855220 51407984 51407985 124514685 137470123 137705980);CHEBI:(10088);KEGG:(C10894);Training Set	3727734	469.18403	615.4224999999999	6721_sirius_7100	7100
-9201	1	1	1	1	0.07831420206583468	-305.05827840497983	0.9999999999999999	28.610147021588404	C17H25NO5	[M + H]+	MSNWHIVXIUIVPC	InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3	methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate	CCCC(=NOCC=C)C1C(=O)CC(C(C1=O)C(=O)OC)(C)C	2.9000001	2834777;5718929;6376209;98095725;98095726;98095727;98095728	NORMAN:(NS00055782);COCONUT:(CNP0363000);PubChem:(2834777 5718929 6376209 98095725 98095726 98095727 98095728);CHEBI:(81949);additional;KEGG:(C18772);Training Set;PubMed	2900322	324.18148	303.13601562499997	2101_sirius_2158	2158
-9202	1	1	1	1	0.07830444873758227	-506.3942501378227	0.9999999999999999	9.729780150725755	C36H55NO	[M + H]+	LIWLNTGCTKOWBJ	InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3	null	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)O)N)C)C)C)C)C)C	12.1000004	90657905	PubChem:(90657905);PubMed;Biocyc:(CPD-15202)	2114	518.43607	869.146474609375	10828_sirius_11599	11599
-9203	1	1	1	1	0.07821344962794613	-407.38959928559234	0.9999999999999999	78.24058543452543	C26H39NO7	[M + H]+	XFHHDSNHTSJOKY	InChI=1S/C26H38NO7/c1-15(2)7-4-10-20(30)18-8-5-9-19-22-16(13-28)24(33-21(22)11-6-12-27(18)19)25-23(32-3)17(14-29)26(31)34-25/h11,15-16,18-20,22,28,30H,4-10,12-14H2,1-3H3/q-1/p+1	null	CC(C)CCCC(C1CCCC2[NH+]1CCC=C3C2C(C(=C4C(=C(C(=O)O4)C[O-])OC)O3)CO)O	0.0	""	COCONUT:(CNP0033226);SuperNatural:(SN00168490)	3145728	478.28079	709.86046875	8649_sirius_9222	9222
-9204	1	1	1	1	0.07820014000540741	-318.67079767972155	0.9999999999999999	81.04972961824194	C20H16O4	[M + H]+	BZHQOFIBJGPJIX	InChI=1S/C20H16O4/c1-24-15-9-6-14(7-10-15)18(21)12-19(22)17-11-8-13-4-2-3-5-16(13)20(17)23/h2-12,21,23H,1H3	(Z)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one	COC1=CC=C(C=C1)C(=CC(=O)C2=C(C3=CC=CC=C3C=C2)O)O	4.5	7068055	COCONUT:(CNP0402900);PubChem:(7068055);SuperNatural:(SN00064989);ZINC bio:(ZINC03984263)	3153922	321.11261	595.767633477752	6319_sirius_6663	6663
-9205	1	2	1	1	0.07819290293555903	-148.57635406259436	0.9999999999999999	102.88932194132092	C25H38O16	[M + H3N + H]+	ZJEBYRRLXCRZQN	InChI=1S/C25H38O16/c26-6-11-14(28)17(31)19(33)23(38-11)37-9-13-16(30)22(41-25-20(34)18(32)15(29)12(7-27)39-25)21(35)24(40-13)36-8-10-4-2-1-3-5-10/h1-5,11-35H,6-9H2	Benzyl 3,6-di-O-(|A-D-mannopyranosyl)-|A-D-mannopyranoside	C1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	-3.96381164	4166923;89586805;89586807;89587586	PubChem:(4166923 89586805 89586807 89587586);PubChem class - safety and toxic	67108866	612.25064	282.17562499999997	1760_sirius_1806	1806
-9206	1	1	1	1	0.07818936836146755	-314.88330668842826	0.9999999999999999	82.86855430720738	C19H17N3O6	[M + K]+	IXQCQOLLSMIABK	InChI=1S/C19H17N3O6/c23-17(20-15-5-2-1-4-14(15)19(25)26)16-6-3-11-21(16)18(24)12-7-9-13(10-8-12)22(27)28/h1-2,4-5,7-10,16H,3,6,11H2,(H,20,23)(H,25,26)	null	C1CC(N(C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=CC=C3C(=O)O	2.70000005	38352619;38352625;45359181	COCONUT:(CNP0068499 CNP0087334);Training Set;PubChem:(38352619 38352625 45359181);SuperNatural:(SN00029032 SN00029033);ZINC bio:(ZINC31160066 ZINC31160070)	3170306	422.07463	576.2475	5939_sirius_6243	6243
-9207	1	1	1	1	0.07817129140451974	-522.9552309815815	0.9999999999999999	13.577602276863011	C37H57NO	[M + H]+	JGVGCZFKHHNOKU	InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3	null	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)N)C)C)C)C)C)C	12.3999996	90658269	PubChem:(90658269);PubMed;Biocyc:(CPD-15193);PubChem class - bio and metabolites	16779330	532.45188	884.2651402825118	11008_sirius_11788	11788
-9208	1	1	1	7	0.07813961184638743	-689.5299288828911	0.578894472361809	50.79942379035305	C47H70N2O6	[M + H]+	GMUFOTUUBLCECS	InChI=1S/C47H70N2O6/c1-33(42-28-35-11-7-12-36(26-35)29-45(3,22-25-55-5)49-30-37-13-8-14-38(42)27-37)10-6-15-39(32-52)41-18-20-47(44(41)53)43(16-9-24-50)40(34(2)31-51)17-19-46(47,54)21-23-48-4/h6-7,10-12,15,26-27,31,38,41-44,48-50,52-54H,1,8-9,13-14,16-25,28-30,32H2,2-5H3	null	CC(=C1CCC(C2(C1CCCO)CCC(C2O)C(=CC=CC(=C)C3CC4=CC(=CC=C4)CC(NCC5=CC3CCC5)(C)CCOC)CO)(CCNC)O)C=O	7.17594957	""	COCONUT:(CNP0092156 CNP0324931);SuperNatural:(SN00169792)	3145728	759.53127	881.81	10980_sirius_11759	11759
-9209	1	1	1	1	0.078099321655423	-125.12782605297062	0.9999999999999999	182.9657872996904	C18H18O5	[M + H]+	SRSBUHVXNLHWHU	InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3	Crotaoprostrin	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=CC=C2O	3.79999995	332762;5709436;92273456	COCONUT:(CNP0414879);KNApSAcK:(14428);Natural Products:(UNPD73760);PubChem:(332762 5709436 92273456);SuperNatural:(SN00006789);ZINC bio:(ZINC04042476);additional;PubChem class - safety and toxic;Training Set;PubMed	70836306	315.12319	579.8595312499999	6027_sirius_6349	6349
-9210	1	1	3	3	0.07807314125319582	-180.4436879396809	0.9999999999999999	56.75373369691885	C22H20N2O3	[M + H]+	JLLQDUMBBKQCNK	InChI=1S/C22H20N2O3/c1-26-20-13-9-19(10-14-20)22(25)24-23-15-17-7-11-21(12-8-17)27-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,24,25)	4-Methoxybenzenamine, N-(4-benzyloxybenzylidenamino)-	COC1=CC=C(C=C1)C(=O)NN=CC2=CC=C(C=C2)OCC3=CC=CC=C3	4.59885406	584913;5372119;9603021	PubChem:(584913 5372119 9603021);PubChem class - safety and toxic	67108866	361.15526	571.0975	5816_sirius_6109	6109
-9211	1	2	1	2	0.07804765525653574	-140.80436864853752	0.050753768844221114	39.64423348833462	C28H50O8	[M + H3N + H]+	GZQQFTZVNJUIRB	InChI=1S/C28H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(34-23(3)30)28(36-25(5)32)27(35-24(4)31)21-33-22(2)29/h26-28H,6-21H2,1-5H3	[(2S,3R,4R)-2,3,4-triacetyloxyicosyl] acetate	CCCCCCCCCCCCCCCCC(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	8.30000019	21680930;21680931;21680932;102489185	COCONUT:(CNP0221007);Natural Products:(UNPD150132);PubChem:(21680930 21680931 21680932 102489185)	2129922	532.38526	781.4634075546265	9766_sirius_10454	10454
-9212	1	1	2	2	0.07801162527610556	-47.05382705661283	0.9999999999999999	225.36266628902987	C15H22O	[M + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	219.17478	812.7970188617707	10109_sirius_10829	10829
-9213	1	6	1	1	0.07785213274075262	-473.34062323557345	0.9999999999999999	93.58166993918131	C35H45N3O6	[M + H]+	KYRKAJHAHXZULZ	InChI=1S/C35H45N3O6/c1-21(39)38-28-13-11-24-18-31(42-2)34(43-3)35(44-4)33(24)26-12-14-29(30(40)19-27(26)28)36-15-7-5-6-8-32(41)37-20-25-17-22-9-10-23(25)16-22/h9-10,12,14,18-19,22-23,25,28H,5-8,11,13,15-17,20H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)NCC4CC5CC4C=C5)OC)OC)OC	4.64564037	75492002;98885400;98885401;98885402;99983454;99983457;110210173;124862035;124862036	PubChem:(75492002 98885400 98885401 98885402 99983454 99983457 110210173 124862035 124862036);COCONUT:(CNP0403922)	2097154	604.33906	692.485625	8323_sirius_8873	8873
-9214	1	1	1	3	0.0777628431420673	-288.9492736542145	0.4849246231155779	50.688748357994946	C14H28N6O5	[M + H]+	FNVWQMZNUDREBT	InChI=1S/C14H28N6O5/c1-8(21)10(3-2-6-18-14(16)17)20-11(22)7-19-13(25)9(15)4-5-12(23)24/h8-10,21H,2-7,15H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H4,16,17,18)	(4S)-4-amino-5-[[2-[[(2R,3S)-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid	CC(C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCC(=O)O)N)O	-5.4000001	15991533	PubChem:(15991533);PubChem class - bio and metabolites	16777218	361.22076	637.775	7228_sirius_7660	7660
-9215	1	1	1	1	0.07768335421254674	-300.01306080185054	0.9999999999999999	108.42541169747675	C19H21NO4	[M + H]+	OKMGPBABYTWQIW	InChI=1S/C19H21NO4/c1-23-17-9-5-15(13-18(17)24-2)6-10-19(22)20-12-11-14-3-7-16(21)8-4-14/h3-10,13,21H,11-12H2,1-2H3,(H,20,22)	null	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)OC	3.2839551	84366397;137319023	COCONUT:(CNP0120429);Natural Products:(UNPD229669);PubChem:(84366397 137319023);KEGG Mine	8592064514	328.15515	497.78044761270286	4534_sirius_4711	4711
-9216	1	1	1	1	0.07751067394334997	-225.17907366838872	0.9974874371859296	46.319025026620885	C11H11NO2S2	[M + H]+	OOZLAJJSFPATME	InChI=1S/C11H11NO2S2/c1-2-14-10(13)7-15-11-12-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3	2-Carbethoxymethyl thiobenzothiazole	CCOC(=O)CSC1=NC2=CC=CC=C2S1	3.19247842	46370	PubChem class - safety and toxic;PubChem:(46370);PubMed	67108930	254.02949	437.0678125	3684_sirius_3802	3802
-9217	1	1	2	2	0.07734740615837157	-64.93619762729365	0.9999999999999999	137.75456854689443	C20H22O6	[M - H2O + H]+	PRIGOKTXLDIGNF	InChI=1S/C20H22O6/c1-24-18-6-4-12(9-17(18)22)7-14-11-26-20(23)15(14)8-13-3-5-16(21)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3	null	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	3.29999995	101097988	COCONUT:(CNP0309867);Natural Products:(UNPD67653);PubChem:(101097988);SuperNatural:(SN00294227);KEGG Mine	8593113090	341.13861	564.8125	5728_sirius_6012	6012
-9218	1	1	1	1	0.07725520220566377	-264.3104552750692	0.9999999999999999	178.77410796926947	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29535	930.312216796875	11733_sirius_12591	12591
-9219	1	1	1	1	0.07722071411974844	-444.5599498318644	0.9999999999999999	34.854410278738705	C34H42N2O4	[M + Na]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	565.3047	816.6628125	10129_sirius_10849	10849
-9220	1	1	3	3	0.07720256849693025	-122.05706338413465	0.9999999999999999	124.07085831961453	C18H14O4	[M + H]+	QFMWXECDLWDFTN	InChI=1S/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2	4-benzoyloxybut-2-ynyl benzoate	C1=CC=C(C=C1)C(=O)OCC#CCOC(=O)C2=CC=CC=C2	3.4000001	2289313	NORMAN:(NS00016626);PubChem:(2289313);PubMed	262210	295.09697	408.5425	3420_sirius_3533	3533
-9221	1	1	1	1	0.07718051714136513	-251.5307194394511	0.9999999999999999	39.42998529935181	C15H17NO4S	[M + H]+	LZTXIEWMBZRCDP	InChI=1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)	NAC-Diketide	CC(=O)NCCSC(=O)CC(=O)C=CC1=CC=C(C=C1)O	1.60000002	5282064	COCONUT:(CNP0044606);KEGG:(C12089);PubChem:(5282064);SuperNatural:(SN00214033);CHEBI:(29646)	3146018	308.09583	407.63703125000006	3406_sirius_3519	3519
-9222	1	1	1	3	0.07706158612099352	-266.39061453279777	0.19698492462311562	89.68522736617004	C29H43N7O7	[M + H]+	YQUGAGPEHCPZLP	InChI=1S/C29H43N7O7/c37-18-19-6-2-12-33(19)24(38)16-31-27(41)22-9-4-15-36(22)29(43)23-10-5-13-34(23)25(39)17-32-26(40)21-8-3-14-35(21)28(42)20-7-1-11-30-20/h18-23,30H,1-17H2,(H,31,41)(H,32,40)	(2S)-N-[2-[(2S)-2-[(2S)-2-[[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide	C1CC(NC1)C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)NCC(=O)N5CCCC5C=O	-1.29999995	446362	PubChem:(446362);PubChem class - bio and metabolites	16777218	602.33108	644.92625	7385_sirius_7831	7831
-9223	1	2	1	1	0.0770596684703602	-315.3760264611723	0.9994974874371858	14.794177760133387	C24H35NO4	[M + Na]+	ULCFKAWMNZMXPT	InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)	null	CC1C2C(NC(=O)C23C(C=C(CCC(C(=O)CCC3=O)O)C)C=C1C)CC(C)C	2.5	44471449;90771880	COCONUT:(CNP0212900);Natural Products:(UNPD31002);PubChem:(44471449 90771880);SuperNatural:(SN00334347)	3178498	424.24653	770.64625	9617_sirius_10286	10286
-9224	1	1	1	1	0.0770256234481509	-562.2651643343714	0.9999999999999999	50.43870912329976	C39H46N2O7	[M + H]+	GAUIDWVYNGPMGH	InChI=1S/C39H46N2O7/c1-40-16-14-27-21-35(44-4)37(46-6)23-30(27)32(40)18-26-10-13-34(43-3)39(20-26)48-29-11-8-25(9-12-29)19-33-31-24-38(47-7)36(45-5)22-28(31)15-17-41(33,2)42/h8-13,20-24,32-33H,14-19H2,1-7H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)[O-])OC)OC)OC)OC	6.5	102402639	PubChem:(102402639);Natural Products:(UNPD135119)	32770	655.33833	673.9675	7970_sirius_8473	8473
-9225	1	1	1	1	0.07702451209426991	-488.65069082588633	0.9999999999999999	18.340424398841314	C32H38N2O6	[M + Na]+	JPRFFONVXMBNRP	InChI=1S/C32H38N2O6/c1-20(29-27(35)17-32(2,3)18-28(29)36)33-16-10-9-15-26(30(37)38)34(4)31(39)40-19-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,25-26,35H,9-10,15-19H2,1-4H3,(H,37,38)	null	CC(=NCCCCC(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	4.80000019	137180668	PubChem:(137180668);COCONUT:(CNP0065355)	2097154	569.26329	736.725625	9172_sirius_9799	9799
-9226	1	1	1	1	0.07695835171336719	-355.75843960476186	0.9999999999999999	32.07944224646343	C34H46O7	[M + Na]+	ULPOMODIEOQMFC	InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3	null	CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C=O)OC(=O)C)OC(=O)C)C	6.30000019	49819982;57332098;88567163	COCONUT:(CNP0079488);PubChem:(49819982 57332098 88567163);PubMed	2097218	589.31432	949.0975000000001	12000_sirius_12889	12889
-9227	1	1	1	1	0.07684262151869792	-272.37152455300065	0.9999999999999999	173.2054942891731	C16H23NO3	[M + H]+	DXMNRILDMFCSRW	InChI=1S/C16H23NO3/c1-2-4-15(5-3-1)20-16-12-17(8-11-19-13-16)14-6-9-18-10-7-14/h1-5,14,16H,6-13H2	null	C1COCCC1N2CCOCC(C2)OC3=CC=CC=C3	2.0	75367716	PubChem:(75367716);COCONUT:(CNP0010840)	2097154	278.17568	601.41125	6413_sirius_6762	6762
-9228	1	1	1	1	0.0767791674784608	-323.61828057081925	0.9994974874371859	72.60693065246734	C34H38O12	[M + H]+	XDRDZGUQBNNXLG	InChI=1S/C34H38O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h15-18H,7-14H2,1-6H3	null	CC1CCCC2(O1)CC3=C(C(=O)C(C(=O)C3=CO2)(C)OC(=O)C)C4=C5CC6(CCCC(O6)C)OC=C5C(=O)C(C4=O)(C)OC(=O)C	2.4000001	102516358	COCONUT:(CNP0229254);Natural Products:(UNPD193909);PubChem:(102516358);SuperNatural:(SN00315579)	3178498	639.24576	830.8018690180778	10313_sirius_11049	11049
-9229	1	1	1	1	0.0766701531394474	-569.2124073028544	0.9999999999999999	35.396898394272455	C36H42N2O6	[M + H3N + H]+	OXJPYDVTTGLDSV	InChI=1S/C36H42N2O6/c1-43-35-19-24(7-9-31(35)39)15-28(17-26-11-13-37-22-26)33(41)21-34(42)29(18-27-12-14-38-23-27)16-25-8-10-32(40)36(20-25)44-30-5-3-2-4-6-30/h7-14,19-20,22-23,28-30,34,39-40,42H,2-6,15-18,21H2,1H3	null	COC1=C(C=CC(=C1)CC(CC2=C[CH+]N=C2)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC4CCCCC4)CC5=C[N-]C=C5)O)O	0.0	""	COCONUT:(CNP0095979)	2097152	616.33917	754.675	9436_sirius_10091	10091
-9230	1	1	1	1	0.07666208093881421	-231.49990972865933	0.9999999999999999	109.31273539124571	C21H33NO	[M + H]+	XQFUAOZYESVVFL	InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3	2-(3-methoxyphenyl)tetradecanenitrile	CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC	7.9000001	113414;98093434;98093435	PubChem:(113414 98093434 98093435);NORMAN:(NS00066169)	262146	316.26387	891.026416015625	11113_sirius_11899	11899
-9231	1	1	3	3	0.07665613330231916	-188.8138182133598	0.9999999999999999	105.97400885065191	C7H7NO6	[M + H3N + H]+	SAODYNZARMXJOU	InChI=1S/C7H7NO6/c1-4(9)5(8(13)14)2-3-6(10)7(11)12/h2-3,10H,1H3,(H,11,12)	2-hydroxy-5-nitro-6-oxohepta-2,4-dienoate	CC(=O)C(=CC=C(C(=O)O)O)[N+](=O)[O-]	0.300000012	25203025;25245701;54740363	PubChem:(25203025 25245701 54740363);PubMed;Biocyc:(CPD-9143);PubChem class - bio and metabolites	16779330	219.06166	66.218125	292_sirius_300	300
-9232	1	3	1	4	0.07656217573023928	-386.57751360121665	0.036180904522613064	15.774388856079952	C11H17N9O	[M + Na]+	PBQCPSIMELBFAM	InChI=1S/C11H17N9O/c1-4-19-8(3)9(7(2)16-19)5-13-14-10(21)6-20-11(12)15-17-18-20/h5H,4,6H2,1-3H3,(H,14,21)(H2,12,15,18)	2-(5-aminotetrazol-1-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide	CCN1C(=C(C(=N1)C)C=NNC(=O)CN2C(=NN=N2)N)C	-0.300000012	948010;5424379;9616977	PubChem:(948010 5424379 9616977);PubMed;CHEBI:(120600)	98	314.14519	75.305	439_sirius_449	449
-9233	1	1	1	1	0.07655323587238594	-157.52218122153886	0.9999999999999999	108.28201275878487	C24H41NO	[M + H]+	ZOLJFBQEKSZVCB	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3,(H,25,26)	Stearanilide	CCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1	8.65167904	69476	NORMAN:(NS00035551);PubChem class - safety and toxic;PubChem:(69476)	67371010	360.32628	1013.0044676932692	12878_sirius_13891	13891
-9234	1	1	1	1	0.07639052483659077	-491.9977977269034	0.9999999999999999	39.35024030859756	C31H34N2O8	[M + H]+	VMPLYMUPAYZMTF	InChI=1S/C31H34N2O8/c1-33-23(19-35)29(39)27(31(33)41)25(37)17-9-5-3-7-13-21-15-11-10-14-20(21)12-6-2-4-8-16-24(36)26-28(38)22(18-34)32-30(26)40/h2-9,11-13,15-17,20-23,34-37H,10,14,18-19H2,1H3,(H,32,40)	null	CN1C(C(=O)C(=C(C=CC=CC=CC2C=CCCC2C=CC=CC=CC(=C3C(=O)C(NC3=O)CO)O)O)C1=O)CO	1.63312459	""	COCONUT:(CNP0308048);Natural Products:(UNPD16437)	2129920	563.23948	508.59203125	4646_sirius_4833	4833
-9235	1	1	1	1	0.07637737325028474	-496.5605570740172	0.9999999999999999	36.90323157380428	C32H38N2O6	[M + Na]+	JPRFFONVXMBNRP	InChI=1S/C32H38N2O6/c1-20(29-27(35)17-32(2,3)18-28(29)36)33-16-10-9-15-26(30(37)38)34(4)31(39)40-19-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,25-26,35H,9-10,15-19H2,1-4H3,(H,37,38)	null	CC(=NCCCCC(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	4.80000019	137180668	PubChem:(137180668);COCONUT:(CNP0065355)	2097154	569.26289	710.0675	8691_sirius_9269	9269
-9236	1	2	1	2	0.07631898072157992	-207.3525259018682	0.014572864321608042	29.673219350300663	C11H18N4O2	[M + Na]+	RZNQZUBONDNTBD	InChI=1S/C11H18N4O2/c1-16-10-7-11(17-2)14-9(13-10)8-15-5-3-12-4-6-15/h7,12H,3-6,8H2,1-2H3	Ambpe3001745	COC1=CC(=NC(=N1)CN2CCNCC2)OC	0.0	2736218;6931047	PubChem:(2736218 6931047);PubChem class - safety and toxic	67108866	261.13166	448.52374999999995	3875_sirius_4001	4001
-9237	1	2	1	1	0.07626317969105226	-460.33974160074104	0.9999999999999999	70.89607352074877	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.32862	815.998125	10130_sirius_10850	10850
-9238	1	1	1	1	0.07615569275965155	-225.98614211731945	0.9999999999999999	112.25720549576879	C19H21NO4	[M + H]+	BUNXJMSRSGGQCK	InChI=1S/C19H21NO4/c1-22-16-6-4-5-14(9-16)19(21)20-8-7-13-10-17(23-2)18(24-3)11-15(13)12-20/h4-6,9-11H,7-8,12H2,1-3H3	Oprea1_390374	COC1=CC=CC(=C1)C(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	2.79999995	753497	COCONUT:(CNP0316090);PubChem:(753497);SuperNatural:(SN00044089);ZINC bio:(ZINC00205891)	3153922	328.15538	633.3648779296875	7134_sirius_7552	7552
-9239	1	1	1	1	0.07612258597659449	-435.76700321624486	0.9999999999999999	76.26373608971562	C35H48O8	[M + H]+	ZTVFOVBUWCLUSO	InChI=1S/C35H48O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h12-14,17-18,20-21,23,27-29,39,41H,10-11,15-16H2,1-9H3	null	CCC(C)C(=O)OC1CC2(C(CC=C2C3(C1C4(C=CC(=O)C(C4CC3=O)(C)C)C)C)C5=COC(C(C5=O)O)C(C)(C)O)C	4.5	71482888	COCONUT:(CNP0181500);Natural Products:(UNPD214616);PubChem:(71482888)	2129922	597.34289	920.75375	11538_sirius_12376	12376
-9240	1	1	1	1	0.07611142829877504	-252.17293641496943	0.9999999999999999	23.459820427305278	C15H17NO5	[M + Na]+	SETZGALTVSOSTO	InChI=1S/C15H17NO5/c1-21-13-9-10(4-6-12(13)17)5-7-14(18)16-8-2-3-11(16)15(19)20/h4-7,9,11,17H,2-3,8H2,1H3,(H,19,20)	(2S)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate	COC1=C(C=CC(=C1)C=CC(=O)N2CCCC2C(=O)O)O	1.5	7097591;7097592;11876984;11876985;44667212;71963909;71965077	COCONUT:(CNP0067663 CNP0212961);PubChem:(7097591 7097592 11876984 11876985 44667212 71963909 71965077);SuperNatural:(SN00074261);ZINC bio:(ZINC04090881)	3153922	314.10056	359.16625	2866_sirius_2951	2951
-9241	1	1	1	1	0.0760210876881456	-50.59129999783122	0.9999999999999999	68.11273665661832	C22H46O4	[M + H3N + H]+	FSVRFCBLVIJHQY	InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3	2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol	CCCCCCCCCCCCCCCCOCCOCCOCCO	6.20920658	4639427	NORMAN:(NS00014532);PubChem class - food;PubChem:(4639427)	134479874	392.37431	946.2656152057648	11948_sirius_12828	12828
-9242	1	1	1	1	0.07600265668238025	-473.63392244353776	0.9999999999999999	42.45069345208751	C18H28N2O6	[M + H]+	JONCDJKRGMZBBL	InChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24)	null	CC(=NCC(C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O	1.39999998	135742639;135742654;137705087	PubChem:(135742639 135742654 137705087);COCONUT:(CNP0286328)	2097154	369.20244	345.0357421875	2681_sirius_2760	2760
-9243	1	1	1	1	0.07592809430919843	-375.7612899704465	0.9999999999999999	132.44847108006414	C19H21NO4	[M + H]+	DVXSMZNGDSFVMT	InChI=1S/C19H21NO4/c1-21-17-8-14-5-6-20(11-15(14)9-18(17)22-2)10-13-3-4-16-19(7-13)24-12-23-16/h3-4,7-9H,5-6,10-12H2,1-2H3	Oprea1_123701	COC1=C(C=C2CN(CCC2=C1)CC3=CC4=C(C=C3)OCO4)OC	3.0	751377;21769432	COCONUT:(CNP0177888);KNApSAcK:(27549);Natural Products:(UNPD139117);PubChem:(751377 21769432);SuperNatural:(SN00279247);ZINC bio:(ZINC00201150)	3186706	328.15525	425.594375	3577_sirius_3692	3692
-9244	1	1	1	1	0.07591071298352516	-243.53807532750298	0.9999999999999999	132.06133563359478	C9H17N3O3	[M + Na]+	FIOOXZOSOOFWSQ	InChI=1S/C9H17N3O3/c1-5(4-13)11-9(15)7(3)12-8(14)6(2)10/h4-7H,10H2,1-3H3,(H,11,15)(H,12,14)	(2S)-2-amino-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]propanamide	CC(C=O)NC(=O)C(C)NC(=O)C(C)N	-1.29999995	5478843;78392287;88896325	PubChem:(5478843 78392287 88896325);PubChem class - bio and metabolites	16777218	238.1156	675.5	8025_sirius_8532	8532
-9245	1	1	1	1	0.07590754416035121	-175.3549515872211	0.9999999999999999	22.8146243845967	C10H8N2O2S2	[M + H]+	KASGLGRECIHPOP	InChI=1S/C10H8N2O2S2/c13-8(14)6-15-10-12-11-9(16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)	((5-Phenyl-1,3,4-thiadiazol-2-yl)thio)acetic acid	C1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)O	2.47152686	47305	PubChem:(47305);PubChem class - safety and toxic	67108866	253.00894	225.80656249999998	1067_sirius_1097	1097
-9246	1	1	1	1	0.07582594995101631	-254.96457750915644	0.9999999999999999	37.69407553165145	C30H52N2O2	[M + H]+	CXFKWMQQNSTRAS	InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3	Leucettamol A	CC(C(CCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(C)N)O)O)N	6.19999981	380957;495723;6271251;5468255;6443693;9984898;20839725;23427426;44570361;50990452	COCONUT:(CNP0113258);KNApSAcK:(44866);Natural Products:(UNPD134469 UNPD193015 UNPD220303);PubChem:(380957 495723 6271251 5468255 6443693 9984898 20839725 23427426 44570361 50990452);SuperNatural:(SN00238078 SN00323463);MeSH:(5468255 6271251 6443693 9984898 44570361);PubMed	3178582	473.41081	956.4725000000001	12142_sirius_13044	13044
-9247	1	1	1	3	0.07582491563432536	-293.89708783616607	0.7944723618090452	27.955072040174013	C28H46N2O3	[M + H]+	CEWNSGNVQGBGPN	InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32)	null	CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C	4.4000001	102333328	COCONUT:(CNP0311846);Natural Products:(UNPD70042);PubChem:(102333328);SuperNatural:(SN00275578)	3178498	459.35849	953.605	12090_sirius_12986	12986
-9248	1	4	1	2	0.07578503777298942	-684.728140495831	0.40150753768844216	138.96413569182968	C38H58O3	[M + Na]+	GFMITXRJKIEHCN	InChI=1S/C38H58O3/c1-7-8-24-40-30-15-12-28(13-16-30)36(39)41-31-20-22-37(5)29(25-31)14-17-32-34-19-18-33(27(4)11-9-10-26(2)3)38(34,6)23-21-35(32)37/h12-16,26-27,31-35H,7-11,17-25H2,1-6H3	Cholest-5-en-3beta-yl p-butoxybenzoate	CCCCOC1=CC=C(C=C1)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C	12.0	3091779;6451742;20841616;99568091;99568092;99568093;124914368;124914369;124914370;124914371	PubChem:(3091779 6451742 20841616 99568091 99568092 99568093 124914368 124914369 124914370 124914371);NORMAN:(NS00058190)	262146	585.42662	982.7125	12491_sirius_13442	13442
-9249	1	1	1	1	0.07576685139521284	-276.5136747270618	0.9999999999999999	143.4979628656773	C19H34N2O2	[M + H]+	DZBDDACPJRFJGO	InChI=1S/C19H34N2O2/c1-13-9-14(11-16-5-3-4-8-21(16)2)17-7-6-15(12-19(22)23)20-18(17)10-13/h13-18,20H,3-12H2,1-2H3,(H,22,23)	null	CC1CC(C2CCC(NC2C1)CC(=O)O)CC3CCCCN3C	0.899999976	10336274	COCONUT:(CNP0323507);KNApSAcK:(28027);Natural Products:(UNPD85536);PubChem:(10336274);SuperNatural:(SN00293728)	3178514	323.26967	825.0525	10245_sirius_10978	10978
-9250	1	1	1	1	0.0757298468092059	-469.0676813212309	0.9999999999999999	138.6428039032506	C23H31NO4	[M + H]+	ORMQTRAOHTXQBY	InChI=1S/C23H31NO4/c1-4-5-6-7-8-12-15-22(25)27-18(2)19(3)28-23(26)21(17-24)16-20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,4-8,12,15H2,1-3H3	3-[(E)-2-cyano-3-phenylprop-2-enoyl]oxybutan-2-yl nonanoate	CCCCCCCCC(=O)OC(C)C(C)OC(=O)C(=CC1=CC=CC=C1)C#N	6.4000001	3068943;6448215	PubChem:(3068943 6448215);PubChem class - safety and toxic	67108866	386.23307	723.5625	8973_sirius_9584	9584
-9251	1	2	1	4	0.07570295584883148	-144.8893192445574	0.09597989949748745	54.9937425725623	C14H12N2O6S	[M + H]+	HTZHIPSYUAFAFE	InChI=1S/C14H12N2O6S/c1-9-6-7-10(16(19)20)8-13(9)23(21,22)15-12-5-3-2-4-11(12)14(17)18/h2-8,15H,1H3,(H,17,18)	2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC=C2C(=O)O	2.70000005	2945737;7062519	PubChem:(2945737 7062519);NORMAN:(NS00039639)	262146	337.0478	234.9525	1171_sirius_1202	1202
-9252	1	1	1	1	0.07567650445455376	-282.4412436694639	0.9999999999999999	54.54751258772958	C15H20N2O3	[M + H]+	XUDSQIDNHJMBBW	InChI=1S/C15H20N2O3/c1-12(16-19)13-5-7-14(8-6-13)20-11-15(18)17-9-3-2-4-10-17/h5-8,19H,2-4,9-11H2,1H3	Flamanil	CC(=NO)C1=CC=C(C=C1)OCC(=O)N2CCCCC2	2.19028831	35755;5360886;9570475	PubChem class - safety and toxic;PubChem:(35755 5360886 9570475);PubMed	67108930	277.15532	278.26203125	1699_sirius_1743	1743
-9253	1	1	1	1	0.07565874272857509	-39.60796387200767	0.9999999999999999	138.5061642797177	C20H32	[M + H]+	CIJBIDDWTJGAAD	InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3	null	CC1=CCCC(=CCC(CC(CC1)C(=C)C)C(=C)C)C	6.69999981	10516348;14192378;71439497;101316901	COCONUT:(CNP0310198);Natural Products:(UNPD109182 UNPD85257);PubChem:(10516348 14192378 71439497 101316901);SuperNatural:(SN00236934);MeSH:(101316901);PubMed	3178566	273.25791	962.0776501464843	12226_sirius_13141	13141
-9254	1	1	1	1	0.07559090425349654	-362.1991238519866	0.9999999999999999	84.27821041606349	C28H37NO2	[M + H]+	WKVRSJMJFGOQJH	InChI=1S/C28H37NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3	null	CC1=CC(CC(=C)CCC2CCC3=C(C2(C)C)C(C1)N(C3=O)CCC4=CC=CC=C4)O	4.80000019	11683182;101774836	COCONUT:(CNP0143789);Natural Products:(UNPD90110 UNPD187764);PubChem:(11683182 101774836);SuperNatural:(SN00348060 SN00399465)	3178498	420.29048	897.9825000000001	11192_sirius_11985	11985
-9255	1	1	1	1	0.07555402476077668	-465.79629358765413	0.9999999999999999	5.596195921057326	C25H37NO7	[M + H]+	YAYGEJIOACUKQR	InChI=1S/C25H37NO7/c1-6-26-11-22(3)8-7-16(28)24-14-9-13-15(31-4)10-23(32-5,17(14)18(13)33-12(2)27)25(30,21(24)26)20(29)19(22)24/h7-8,13-21,28-30H,6,9-11H2,1-5H3	null	CCN1CC2(C=CC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)O)O)C	0.0	25209779;102032664	COCONUT:(CNP0124735);Natural Products:(UNPD70450);PubChem:(25209779 102032664);SuperNatural:(SN00373283);MeSH:(102032664);PubMed	3178566	464.26528	642.46	7323_sirius_7768	7768
-9256	1	1	1	1	0.07550773827066165	-418.12894476447724	0.0	58.07900329107132	C30H41NO2	[M + H]+	OJBRBRWHDYNBPR	InChI=1S/C30H41NO2/c1-20(2)10-9-16-30(6)27-14-13-21(3)25(29(27,5)17-15-28(30)33-22(4)32)18-23-19-31-26-12-8-7-11-24(23)26/h7-8,10-12,19,25,27-28,31H,3,9,13-18H2,1-2,4-6H3	null	CC(=CCCC1(C2CCC(=C)C(C2(CCC1OC(=O)C)C)CC3=CNC4=CC=CC=C43)C)C	7.66475725	""	COCONUT:(CNP0334835)	2097152	448.32165	988.04	12597_sirius_13573	13573
-9257	1	1	1	8	0.07548779502648803	-140.48849866563717	0.6115577889447237	14.051225921859226	C22H28O6	[M + K]+	OJAPMIVDDLNRIZ	InChI=1S/C22H28O6/c1-7-13(3)21(24)27-18-10-12(2)8-9-17(26-16(6)23)14(4)11-19-20(18)15(5)22(25)28-19/h7-8,11,17-20H,5,9-10H2,1-4,6H3	null	CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)C	3.0999999	101938151;101938152	COCONUT:(CNP0342978);Natural Products:(UNPD109344 UNPD167364);PubChem:(101938151 101938152);SuperNatural:(SN00300018 SN00313352)	3178498	427.15257	559.875625	5637_sirius_5913	5913
-9258	1	1	2	2	0.07538836187641475	-73.55584000711875	0.9999999999999999	267.4622421561235	C15H24O2	[M + H]+	QCTCLSCIOSFPNY	InChI=1S/C15H24O2/c1-9-5-6-13(16)10(2)14(17)7-12-11(9)8-15(12,3)4/h10-13,16H,1,5-8H2,2-4H3	null	CC1C(CCC(=C)C2CC(C2CC1=O)(C)C)O	2.97270656	""	COCONUT:(CNP0226413);Natural Products:(UNPD107058);SuperNatural:(SN00318768)	3178496	237.18535	581.454296875	6061_sirius_6388	6388
-9259	1	1	1	1	0.07537264205479169	-492.4049135133475	0.9999999999999999	105.3555067851623	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39531	959.0775000000001	12178_sirius_13084	13084
-9260	1	5	1	10	0.07529118124663843	-363.7263697097599	0.48140703517587946	23.3523283644126	C33H33N3O6	[M + H]+	DWZCLQMRHOJBPC	InChI=1S/C33H33N3O6/c37-31(36-35-28-16-18-29(19-17-28)40-22-25-10-4-1-5-11-25)21-20-30(32(38)41-23-26-12-6-2-7-13-26)34-33(39)42-24-27-14-8-3-9-15-27/h1-19,30,35H,20-24H2,(H,34,39)(H,36,37)	null	C1=CC=C(C=C1)COC2=CC=C(C=C2)NNC(=O)CCC(C(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	5.80000019	49863077	COCONUT:(CNP0082492);PubChem:(49863077);PubMed	2097218	568.24469	450.5675	3891_sirius_4019	4019
-9261	1	1	1	2	0.07525084934104663	-411.0670306407812	0.9703517587939698	36.493220009637575	C30H39N5O5	[M + Na]+	CVQYKFZJLVAOQU	InChI=1S/C30H39N5O5/c1-32-29(31)34-30(14-16-35-17-15-33-21-35,20-23-6-9-24(36)10-7-23)13-3-4-25(37)19-26(38)11-5-22-8-12-27(39)28(18-22)40-2/h6-10,12,15,17-18,21,36,39H,3-5,11,13-14,16,19-20H2,1-2H3,(H3,31,32,34)	null	CN=C(N)NC(CCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC)(CCN2C=CN=C2)CC3=CC=C(C=C3)O	3.85837483	""	COCONUT:(CNP0097358)	2097152	572.28409	691.01	8299_sirius_8845	8845
-9262	1	1	1	1	0.07516909428887333	-163.5737132779943	0.9999999999999999	62.31775361611956	C9H15NO6	[M + H]+	IWTIBPIVCKUAHK	InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)	3,3'',3''''-Nitrilotripropionic Acid	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	-3.5	98537	PubChem class - safety and toxic;PubChem:(98537);PubMed	67108930	234.09754	944.7937526819424	11949_sirius_12829	12829
-9263	1	1	1	1	0.07515936471806985	-414.7280486922448	0.9999999999999999	11.999982142326939	C36H44N2O6	[M + Na]+	IISHMYVAZRUMFO	InChI=1S/C36H44N2O6/c1-21(39)42-30-19-26-18-28(20-29(30)38(26)3)44-36(41)34-32(23-12-8-5-9-13-23)31(22-10-6-4-7-11-22)33(34)35(40)43-27-16-24-14-15-25(17-27)37(24)2/h4-13,24-34H,14-20H2,1-3H3	null	CC(=O)OC1CC2CC(CC1N2C)OC(=O)C3C(C(C3C(=O)OC4CC5CCC(C4)N5C)C6=CC=CC=C6)C7=CC=CC=C7	5.19999981	102316680	COCONUT:(CNP0406711);KNApSAcK:(49234);Natural Products:(UNPD29864);PubChem:(102316680);SuperNatural:(SN00245114)	3178514	623.30969	644.798125	7383_sirius_7829	7829
-9264	1	1	1	1	0.0751248254846079	-256.97963784193917	0.9532663316582916	5.560111318027893	C21H23NO3	[M + Na]+	IWBGSZKROQWPJQ	InChI=1S/C21H23NO3/c1-6-17-16-12-21(25-5)20(24-4)11-15(16)10-18(22-17)14-7-8-19(23-3)13(2)9-14/h7-12H,6H2,1-5H3	1-ethyl-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)isoquinoline	CCC1=NC(=CC2=CC(=C(C=C21)OC)OC)C3=CC(=C(C=C3)OC)C	4.9000001	904608	COCONUT:(CNP0368043);PubChem:(904608);SuperNatural:(SN00045591);ZINC bio:(ZINC00485555)	3153922	360.15713	733.143515625	9100_sirius_9722	9722
-9265	1	1	1	1	0.07508596143909085	-452.9777650395297	0.9994974874371858	44.697768483192064	C19H26N2O7S	[M + H]+	WVGJMLNROJKXCD	InChI=1S/C19H26N2O7S/c1-6-25-15(22)12-21(18(24)26-7-2)29-20(5)17(23)27-14-10-8-9-13-11-19(3,4)28-16(13)14/h8-10H,6-7,11-12H2,1-5H3	ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-ethoxycarbonylamino]acetate	CCOC(=O)CN(C(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	4.07649231	3067963	PubChem:(3067963);PubChem class - safety and toxic	67108866	427.15422	301.2540625	2070_sirius_2127	2127
-9266	1	1	1	1	0.07497917797052643	-304.5697902677844	0.9999999999999999	26.853194480461603	C11H11NO7	[M + H]+	UJQOPPPLXRMEOI	InChI=1S/C11H11NO7/c1-17-10-8(15)5(11(16)12-3-7(13)14)2-6-9(10)19-4-18-6/h2,15H,3-4H2,1H3,(H,12,16)(H,13,14)	null	COC1=C(C(=CC2=C1OCO2)C(=O)NCC(=O)O)O	0.800000012	131835031	HMDB:(128732);PubChem:(131835031);PubChem class - bio and metabolites	16777226	270.06142	178.691640625	698_sirius_718	718
-9267	1	1	1	1	0.07496024441073632	-245.6740903962195	0.9979899497487436	8.289039210314273	C16H19NO4	[M + Na]+	GVKMKQDOXARLPO	InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3	null	CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC	2.4000001	10017046	COCONUT:(CNP0066869);PubChem:(10017046);ZINC bio:(ZINC44126089)	2105346	312.12115	524.842451696396	4950_sirius_5159	5159
-9268	1	1	1	1	0.07494360581999653	-11.619019776968324	0.9999999999999999	95.38295553281097	C12H22O11	[M - H2O + H]+	QIGJYVCQYDKYDW	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2	Nigerose	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	-4.19999981	129887;439512;439637;440240;4195243;5287770;5288340;5288768;9798107;9798108;9819401;9840966;9967861;11013287;15560009;15560010;15560011;15560014;15560016;16219440;21581151;21581152;21121206;24812250;45480590;44176417;44246480;49820613;49822388;46916363;46916405;46931125;52939789;54229533;60076984;59101134;57679915;59140762;57832405;68977357;68977360;68977795;69903934;69905492;71010344;71749900;70822988;70864857;70875643;70930734;71317027;71476884;90658077;89762396;91114576;89824769;95162406;95162407;95162408;95162409;95162568;95162569;95162570;95162571;95162572;95162573;95162574;95162575;91373772;97050062;97050063;97050064;91846874;91848228;91848256;91848311;91849191;91849310;91849315;91850171;91851217;91852120;91852649;91853291;91853778;91854857;91855557;91857854;91859090;91859136;91861305;91861703;91861827;102014817;101359398;118968875;118973957;122679508;122692687;124916011;124916012;124916013;124916014;126557672;129630279;131707376;131707498;133611837;133688412;134128057;134814111;135019516;132451890	HMDB:(29882 60068);SuperNatural:(SN00334900 SN00323622 SN00251805 SN00351022 SN00382142 SN00249049 SN00326958 SN00268649 SN00384785 SN00364508 SN00285437 SN00359243 SN00237947 SN00257979 SN00372975 SN00371581 SN00311516 SN00267586);ZINC bio:(ZINC04095663 ZINC04095664 ZINC04095786 ZINC04095787 ZINC04544899 ZINC04544901 ZINC04544903 ZINC04544905);additional;MeSH:(129887 439512 439637 15560009 15560011 16219440 44246480 97050062 129630279 134128057);Plantcyc:(3-BETA-D-GLUCOSYLGLUCOSE);PubMed;COCONUT:(CNP0217324);KNApSAcK:(1137);Natural Products:(UNPD6272 UNPD57513 UNPD52362 UNPD70960 UNPD134344 UNPD150832 UNPD89720 UNPD208792 UNPD58592 UNPD140653 UNPD166455 UNPD57476 UNPD106821 UNPD195260 UNPD195361 UNPD208852 UNPD32928 UNPD169705 UNPD115297 UNPD94733 UNPD87759);PubChem:(129887 439512 439637 440240 4195243 5287770 5288340 5288768 9798107 9798108 9819401 9840966 9967861 11013287 15560009 15560010 15560011 15560014 15560016 16219440 21581151 21581152 21121206 24812250 45480590 44176417 44246480 49820613 49822388 46916363 46916405 46931125 52939789 54229533 60076984 59101134 57679915 59140762 57832405 68977357 68977360 68977795 69903934 69905492 71010344 71749900 70822988 70864857 70875643 70930734 71317027 71476884 90658077 89762396 91114576 89824769 95162406 95162407 95162408 95162409 95162568 95162569 95162570 95162571 95162572 95162573 95162574 95162575 91373772 97050062 97050063 97050064 91846874 91848228 91848256 91848311 91849191 91849310 91849315 91850171 91851217 91852120 91852649 91853291 91853778 91854857 91855557 91857854 91859090 91859136 91861305 91861703 91861827 102014817 101359398 118968875 118973957 122679508 122692687 124916011 124916012 124916013 124916014 126557672 129630279 131707376 131707498 133611837 133688412 134128057 134814111 135019516 132451890);CHEBI:(53451 61110 60180 61772 61663 53651 7570 59430 18411 144332 52996 27554 60477 52997 62330);PubChem class - bio and metabolites;KEGG:(C19773 C04147 C01518 C02048);Biocyc:(CPD-10703 CPD8J2-19 3-BETA-D-GLUCOSYLGLUCOSE CPD-12789 CPD-13557)	20621694	325.11344	62.09584686070136	186_sirius_194	194
-9269	1	1	1	1	0.07489184861737605	-317.25950659435927	0.5331658291457287	50.54561220317923	C20H29N3O3	[M + H]+	GSJBGSFIJCJFML	InChI=1S/C20H29N3O3/c1-3-16-14-23(20(26)17-7-5-4-6-8-17)12-9-18(16)13-19(25)22-11-10-21-15(2)24/h4-8,16,18H,3,9-14H2,1-2H3,(H,21,24)(H,22,25)	null	CCC1CN(CCC1CC(=O)NCCNC(=O)C)C(=O)C2=CC=CC=C2	1.5	40534476	COCONUT:(CNP0022894);PubChem:(40534476);SuperNatural:(SN00012409);ZINC bio:(ZINC05414199)	3153922	360.22839	335.2469486999512	2558_sirius_2635	2635
-9270	1	1	1	3	0.07488077808865552	-482.8369007239229	0.39346733668341705	17.249823907772058	C27H35N5O5	[M + H]+	LOBLJZWQVAPXOH	InChI=1S/C27H35N5O5/c1-18(27(36)37-6)28-24(33)23-17-31(25(34)19-7-11-21(12-8-19)29(2)3)15-16-32(23)26(35)20-9-13-22(14-10-20)30(4)5/h7-14,18,23H,15-17H2,1-6H3,(H,28,33)	methyl (2R)-2-[[(2R)-1,4-bis[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]propanoate	CC(C(=O)OC)NC(=O)C1CN(CCN1C(=O)C2=CC=C(C=C2)N(C)C)C(=O)C3=CC=C(C=C3)N(C)C	2.29999995	7661998	COCONUT:(CNP0065831);PubChem:(7661998);SuperNatural:(SN00011668);ZINC bio:(ZINC05396062)	3153922	510.27109	479.72	4254_sirius_4409	4409
-9271	1	3	1	1	0.07487687369693524	-479.4518057244958	0.9919597989949749	18.823686537786188	C33H43NO7	[M + H]+	ATZAQCPGJKBUFC	InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40)	null	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	5.5	10257346;44460654;100941744	MeSH:(100941744);PubChem:(10257346 44460654 100941744);PubMed	70	566.31239	495.36406250000005	4491_sirius_4661	4661
-9272	1	1	1	1	0.07486850131189761	-313.0917618886954	0.9999999999999999	35.197672414908475	C18H24N2O4	[M + H]+	KLJOPGKUGZYOPR	InChI=1S/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)	5-(azepan-1-yl)-4-benzamido-5-oxopentanoic acid	C1CCCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC=CC=C2	1.79999995	22962	PubChem:(22962);PubChem class - safety and toxic	67108866	333.18137	469.32374572753906	4128_sirius_4270	4270
-9273	1	1	1	1	0.07482859664763289	-430.08253486950105	0.9999999999999999	49.59357235184788	C23H38N2O3	[M + H]+	UYNCFCUHRNOSCN	InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)	Lopac-P-7340	CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O	4.19999981	3129;6603971;6610216;11618055;15389176;11957678	NORMAN:(NS00016767);COCONUT:(CNP0135507);PubChem:(3129 6603971 6610216 11618055 15389176 11957678);CHEBI:(94987);ZINC bio:(ZINC29747239);additional;Training Set;PubMed	2908258	391.29648	760.5816406250001	9506_sirius_10167	10167
-9274	1	1	1	2	0.07480541362969839	-605.5683911163139	0.969849246231156	86.15494185037188	C35H42N4O8	[M + Na]+	UFCGWNLJWZEMJY	InChI=1S/C35H42N4O8/c1-18(2)32(35(43)39-27-16-22(36-19(3)40)10-14-29(27)44-5)38-26-13-11-23-24(17-28(26)42)25(37-20(4)41)12-9-21-15-30(45-6)33(46-7)34(47-8)31(21)23/h10-11,13-18,25,32H,9,12H2,1-8H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)	null	CC(C)C(C(=O)NC1=C(C=CC(=C1)NC(=O)C)OC)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	3.90975618	110207511;133538635	PubChem:(110207511 133538635);COCONUT:(CNP0295981)	2097154	669.29153	927.38	11663_sirius_12514	12514
-9275	1	1	1	1	0.07476505438319649	-302.17399284961306	0.9999999999999999	40.67185866981337	C9H20NO5P	[M + Na]+	MJJRHRHTDZXUKY	InChI=1S/C9H20NO5P/c1-6-13-16(12,14-7-2)10-8(11)15-9(3,4)5/h6-7H2,1-5H3,(H,10,11,12)	Diethyl N-Boc-phosphoramidate	CCOP(=O)(NC(=O)OC(C)(C)C)OCC	1.10000002	9837914	PubChem:(9837914);PubChem class - safety and toxic	67108866	276.09745	480.565	4264_sirius_4419	4419
-9276	1	1	3	3	0.0745887980370468	-397.765573062076	0.9999999999999999	125.37928395380223	C35H53NO9	[M - H2O + H]+	RUOAKWFUWPYANU	InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)	Cremimycin	CCCCCCC1CC(=O)CCCC(CC(=O)C2=C(C(CC2C=C(C=CC=CC(=O)N1)C)OC3CC(C(C(O3)C)O)OC)O)O	4.0	6449106;10077757;11802148;23281568;139587523	COCONUT:(CNP0129277);KNApSAcK:(16008);Natural Products:(UNPD209923);PubChem:(6449106 10077757 11802148 23281568 139587523);MeSH:(6449106);PubChem class - safety and toxic;PubMed	69238870	614.36922	942.835	11897_sirius_12773	12773
-9277	1	1	1	1	0.07454047841027593	-173.00187317716447	0.9999999999999999	58.81505498407611	C17H36O4	[M + H]+	XBFZETIMLDPCII	InChI=1S/C17H36O4/c1-13(2)9-15(5)20-11-17(19-8-7-18)12-21-16(6)10-14(3)4/h13-18H,7-12H2,1-6H3	2-[1,3-bis(4-methylpentan-2-yloxy)propan-2-yloxy]ethanol	CC(C)CC(C)OCC(COC(C)CC(C)C)OCCO	3.4000001	116123	PubChem:(116123);PubChem class - safety and toxic	67108866	305.26924	828.4675	10280_sirius_11015	11015
-9278	1	1	2	2	0.07449705880711965	-134.64632911233562	0.9999999999999999	94.94123268051288	C14H16O4	[M + H]+	LQQKULWAVYAOBB	InChI=1S/C14H16O4/c1-15-11-9-7-5-6-8-10(9)12(16-2)14(18-4)13(11)17-3/h5-8H,1-4H3	1,2,3,4-tetramethoxynaphthalene	COC1=C(C(=C(C2=CC=CC=C21)OC)OC)OC	3.0999999	6431117	COCONUT:(CNP0186952);Natural Products:(UNPD11766);PubChem:(6431117)	2129922	249.11233	525.2774999999999	4956_sirius_5165	5165
-9279	1	1	1	1	0.07446768720020529	-544.5556477510635	0.9999999999999999	60.16072204743436	C40H46N2O8	[M + H]+	NUOHHDAPZZRIHO	InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3	9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline	CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OCO3)OC	6.80000019	5316527	COCONUT:(CNP0022379 CNP0285985);Natural Products:(UNPD187441);PubChem:(5316527);SuperNatural:(SN00232384 SN00165418)	3178498	683.33342	790.76625	9863_sirius_10559	10559
-9280	1	1	1	1	0.07445874484655396	-302.7632422097306	0.9999999999999999	65.27152796178264	C29H30O7	[M + H]+	ONONBUNYLFASFU	InChI=1S/C29H30O7/c1-11(2)20-15-7-13(5)22(25(32)16(15)9-19(31)27(20)34)23-14(6)8-17-21(12(3)4)29(36)26(33)18(10-30)24(17)28(23)35/h7-12,31-36H,1-6H3	Mono-aldehyde gossypol	CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O)O)O)C(C)C	6.9000001	195071	MeSH:(195071);PubChem:(195071);PubMed;KEGG Mine	8589934662	491.2068	635.3453906249999	7151_sirius_7571	7571
-9281	1	1	3	3	0.07440846514943361	-59.809340370162076	0.9999999999999999	161.46793225155037	C15H18O2	[M - H2O + H]+	KQBRXXMGSZOJLH	InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3	Podoandin	CC1=C2CC=C(C2CC3=C(C(=O)OC3C1)C)C	1.60000002	197463;102017059	COCONUT:(CNP0162570);Natural Products:(UNPD224378 UNPD185518);PubChem:(197463 102017059);SuperNatural:(SN00241420);MeSH:(197463);PubMed	3178566	213.12796	583.5665496826172	6095_sirius_6424	6424
-9282	1	1	1	1	0.0743871913769642	-530.9855719177416	0.9999999999999999	50.39197075929509	C25H37NO3	[M + H]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	400.2855	911.651640625	11380_sirius_12198	12198
-9283	1	1	1	1	0.07431723452867345	-288.09924176805134	0.9949748743718592	16.515031023865298	C26H41NO4	[M + Na]+	YVPDWGJLXBNGPX	InChI=1S/C26H41NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h5,16,18-22,28H,4,6-15H2,1-3H3,(H,27,29)(H,30,31)	3-Hydroxy-5-cholenoylglycine	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	4.80000019	125789;54529649;53461974;53470790	MeSH:(125789);PubChem:(125789 54529649 53461974 53470790);PubMed	70	454.29309	896.465	11175_sirius_11967	11967
-9284	1	1	1	1	0.07416332679940849	-498.8580874997685	0.9999999999999999	82.58334840005948	C25H37NO3	[M + H]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	400.28555	872.8072668457031	10869_sirius_11641	11641
-9285	1	1	1	1	0.07416189699026757	-522.2613817129738	0.9999999999999999	62.12869551485311	C25H37NO3	[M + H]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	400.28548	914.775625	11440_sirius_12265	12265
-9286	1	1	2	2	0.07415357261261478	-74.11261019740121	0.9999999999999999	242.84873735007557	C15H24O3	[M - H2O + H]+	OLVCNACAKVBEBV	InChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-15(18)11(4)14(17)7-12/h12-18H,1,3-8H2,2H3	null	CC(=C)C1CCC(=C)C(CC(C(=C)C(C1)O)O)O	2.46057367	""	COCONUT:(CNP0148562);Natural Products:(UNPD218968 UNPD218701 UNPD220804 UNPD216823 UNPD221052)	2129920	235.16969	562.63546875	5725_sirius_6009	6009
-9287	1	1	1	1	0.07415143384053928	-965.3931570769572	0.9999999999999999	71.69354186254178	C42H63NO8	[M + H]+	TYMNWMCNMIHOHP	InChI=1S/C42H63NO8/c1-25-9-8-10-37(45)40(15-11-26(2)24-43)16-13-32(36-21-28(4)38(46)48-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(50-35)17-18-42(51-41)39(7,47)14-12-31(19-25)49-42/h20-21,26,29,31,33-36,44,47H,1,8-19,22-24,43H2,2-7H3	null	CC1CC23CCC4(O2)C(CCC(O4)CC(=C)CCCC(=O)C5(CCC(=C(C5C=C(C(CC1O3)O)C)C)C6C=C(C(=O)O6)C)CCC(C)CN)(C)O	4.0	21774400;102593591	COCONUT:(CNP0144928);Natural Products:(UNPD186585);PubChem:(21774400 102593591);SuperNatural:(SN00366650)	3178498	710.46366	981.040390625	12487_sirius_13437	13437
-9288	1	1	3	3	0.07412807266295748	-126.544936135565	0.9999999999999999	87.25057043817249	C14H14O3	[M + H]+	ZAXBKWQBFNMTQC	InChI=1S/C14H14O3/c1-16-11-7-10(8-12(9-11)17-2)13-5-3-4-6-14(13)15/h3-9,15H,1-2H3	2-(3,5-dimethoxyphenyl)phenol	COC1=CC(=CC(=C1)C2=CC=CC=C2O)OC	3.04743385	11172259	COCONUT:(CNP0201446);Natural Products:(UNPD186617);PubChem:(11172259);SuperNatural:(SN00368858);PubMed	3178562	231.10185	599.6425	6385_sirius_6732	6732
-9289	1	1	1	3	0.07405702150916303	-441.1216334660956	0.9477386934673366	39.72498509635904	C32H31N5O4	[M + H]+	WEESNKCZWANQSJ	InChI=1S/C32H31N5O4/c1-31(2)40-26-24(39-30(27(26)41-31)37-20-36-25-28(33)34-19-35-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H2,33,34,35)	9-[2,3-o-(1-methylethylidene)-5-o-tritylpentofuranosyl]-9h-purin-6-amine	CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C	4.30000019	259805;21817641;45048786;92236456;92236457;92236458;92236459;92285111;92285112;92285113;98172351;98172352;124525717;124525718	PubChem:(259805 21817641 45048786 92236456 92236457 92236458 92236459 92285111 92285112 92285113 98172351 98172352 124525717 124525718);PubChem class - safety and toxic	67108866	550.24447	585.86078125	6134_sirius_6466	6466
-9290	1	1	3	3	0.0740147107643204	-361.3950154069269	0.9999999999999999	59.20973990635697	C24H33NO8	[M - H2O + H]+	RHSYRFCZUCKPGK	InChI=1S/C24H33NO8/c1-14(7-3-4-8-16(26)11-22(28)29)31-24-20(27)12-21(15(2)32-24)33-23(30)18-13-25-19-10-6-5-9-17(18)19/h5-6,9-10,13-16,20-21,24-27H,3-4,7-8,11-12H2,1-2H3,(H,28,29)	null	CC1C(CC(C(O1)OC(C)CCCCC(CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32	2.5	86289887	COCONUT:(CNP0083084);PubChem:(86289887);CHEBI:(79334)	2097186	446.21858	760.601993408203	9514_sirius_10175	10175
-9291	1	1	1	1	0.07389391690601074	-221.5312994673739	0.9999999999999999	77.39204279941495	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.29015	850.5625	10554_sirius_11303	11303
-9292	1	2	1	2	0.0738750827526615	-191.041547881989	0.35276381909547744	54.36099804780376	C10H18N4O2	[M + Na]+	MOURVDBXDGXQCF	InChI=1S/C10H18N4O2/c15-9(13-5-6-13)11-3-1-2-4-12-10(16)14-7-8-14/h1-8H2,(H,11,15)(H,12,16)	N,N''-Tetramethylenebis-1-aziridine-carboxamide	C1CN1C(=O)NCCCCNC(=O)N2CC2	-0.899999976	23100	MeSH:(23100);PubChem class - safety and toxic;PubChem:(23100)	67108870	249.13203	418.27750000000003	3509_sirius_3624	3624
-9293	1	1	1	1	0.07384016407559336	-133.97751419515626	0.9999999999999999	26.20679617395472	C23H28O7	[M + Na]+	GEMCIJRNTADUGB	InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)9-17-16(13-30-23(17)24)8-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3	(3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C(=C3)OC)OC)OC)OC	3.9000001	10093349;10993417;21722895	COCONUT:(CNP0404830);Natural Products:(UNPD65495);PubChem:(10093349 10993417 21722895);SuperNatural:(SN00262627)	3178498	439.17342	622.743125	6853_sirius_7245	7245
-9294	1	1	1	2	0.07379461297683962	-480.5084186227306	0.017587939698492462	142.9349226572142	C21H29NO6	[M + K]+	ZIZWTEQHLVZFMT	InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3	null	CC(C(C)(C(=O)OCC1CCN2C1C(CC2)OC(=O)CC3=CC=CC=C3)O)O	1.60000002	24011687;91749426;91749446;102207688	COCONUT:(CNP0198496);Natural Products:(UNPD76260 UNPD163075);PubChem:(24011687 91749426 91749446 102207688);SuperNatural:(SN00245128)	3178498	430.16296	614.265	6697_sirius_7072	7072
-9295	1	1	1	1	0.07372045035592957	-149.74528415287563	0.9999999999999999	58.16763479128848	C14H13NO2	[M + H]+	JIHOMPVYRSEHKW	InChI=1S/C14H13NO2/c1-11(16)15-12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)	Oprea1_118739	CC(=O)NC1=CC=C(C=C1)OC2=CC=CC=C2	2.94007468	80579	PubChem class - safety and toxic;PubChem:(80579);PubMed	67108930	228.10236	663.3109033203125	7655_sirius_8115	8115
-9296	1	1	1	1	0.07363495141969446	-789.7194222376877	0.992964824120603	43.079018483222974	C26H39NO9	[M + H]+	WNIGHBYIOLQQSJ	InChI=1S/C26H39NO9/c1-5-27-10-22(11-32-3)7-6-16(29)25-19(22)20(36-13(2)28)26(21(25)27)24(34-12-35-26)9-15(33-4)14-8-23(25,31)18(24)17(14)30/h14-21,29-31H,5-12H2,1-4H3	null	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)O)COC	-1.06124079	""	COCONUT:(CNP0231430);Natural Products:(UNPD5366);SuperNatural:(SN00329510)	3178496	510.27042	455.068125	3965_sirius_4099	4099
-9297	1	1	1	1	0.07356872043383574	-311.50650485951127	0.9999999999999999	48.15539074828976	C39H44N2O6	[M + H]+	KOJOFLQSRKBXCE	InChI=1S/C39H44N2O6/c1-40-14-12-25-20-34(44-5)35-22-27(25)30(40)18-23-8-10-32(42-3)28(16-23)29-17-24(9-11-33(29)43-4)19-31-37-26(13-15-41(31)2)21-36(45-6)38(46-7)39(37)47-35/h8-11,16-17,20-22,30-31H,12-15,18-19H2,1-7H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	10627856;14313499;101631827	COCONUT:(CNP0167214);Natural Products:(UNPD11204 UNPD77419);PubChem:(10627856 14313499 101631827);SuperNatural:(SN00331725 SN00298254);KEGG Mine	8593113090	637.3282	670.080625	7828_sirius_8310	8310
-9298	1	1	1	1	0.0735677761842345	-196.79602430150678	0.9999999999999999	27.586234079189104	C22H24O6	[M + Na]+	NBDITDYZVYHVMT	InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3	null	CC(=CCC1=C(C=C2C(=C1OC)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C	3.96332502	""	COCONUT:(CNP0327284);Natural Products:(UNPD213570)	2129920	407.1471	660.326875	7603_sirius_8058	8058
-9299	1	1	1	1	0.07352171353245328	-516.6082168949782	0.9999999999999999	65.7475870340254	C34H41N3O6	[M + H]+	BSWXEYZBVSQHOV	InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,32,35,38H,5-6,17-20,22-25H2,1H3	null	COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3C(CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4	3.70000005	54584263;137349903	PubChem:(54584263 137349903);PubMed;PubChem class - bio and metabolites	16777282	588.30736	634.0878124999999	7145_sirius_7565	7565
-9300	1	1	1	1	0.07345653643307645	-440.9965869186228	0.9974874371859296	34.55368075328284	C19H30N2O5	[M + H]+	PABDNQMLOPVHJL	InChI=1S/C19H30N2O5/c22-17(23)11-15-6-10-21(18(24)13-1-2-13)12-16(15)5-9-20-7-3-14(4-8-20)19(25)26/h13-16H,1-12H2,(H,22,23)(H,25,26)	null	C1CC1C(=O)N2CCC(C(C2)CCN3CCC(CC3)C(=O)O)CC(=O)O	-1.5	28959431	COCONUT:(CNP0066510);PubChem:(28959431);SuperNatural:(SN00024575);ZINC bio:(ZINC20462823)	3153922	367.22329	426.0365625	3580_sirius_3695	3695
-9301	1	1	1	2	0.07343938562620139	-459.68794295641015	0.8939698492462312	46.057152148408996	C30H39N5O5	[M + Na]+	CVQYKFZJLVAOQU	InChI=1S/C30H39N5O5/c1-32-29(31)34-30(14-16-35-17-15-33-21-35,20-23-6-9-24(36)10-7-23)13-3-4-25(37)19-26(38)11-5-22-8-12-27(39)28(18-22)40-2/h6-10,12,15,17-18,21,36,39H,3-5,11,13-14,16,19-20H2,1-2H3,(H3,31,32,34)	null	CN=C(N)NC(CCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC)(CCN2C=CN=C2)CC3=CC=C(C=C3)O	3.85837483	""	COCONUT:(CNP0097358)	2097152	572.28411	683.2731249999999	8174_sirius_8706	8706
-9302	1	1	2	2	0.07342543375788166	-412.5519845606372	0.9914572864321609	81.4623962930255	C25H39NO9	[M - H2O + H]+	XPEVAAIZVBFUGG	InChI=1S/C25H39NO9/c1-15-8-9-18-16(2)22(32-23-25(18)17(15)12-13-24(3,33-23)34-35-25)31-21(30)11-10-19(27)26-14-6-4-5-7-20(28)29/h15-18,22-23H,4-14H2,1-3H3,(H,26,27)(H,28,29)	null	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)NCCCCCC(=O)O)C	2.79999995	4836938;16403439;44713128;95372492;95796322;98138076;98138077;126505471	COCONUT:(CNP0050165 CNP0258372);PubChem:(4836938 16403439 44713128 95372492 95796322 98138076 98138077 126505471);SuperNatural:(SN00112943 SN00109285);ZINC bio:(ZINC70698614 ZINC72332904)	3153922	480.25994	583.5202461242676	6090_sirius_6419	6419
-9303	1	1	1	1	0.07341053668229824	-185.04168184008725	0.9999999999999999	155.38891815949665	C21H39NO2	[M + H]+	NNBNVJGHIBGDAW	InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h2-18,20H2,1H3	Octadecyl cyanoacetate	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	7.62710094	3018289	PubChem:(3018289);NORMAN:(NS00061890)	262146	338.30584	952.138125	12065_sirius_12957	12957
-9304	1	1	1	1	0.07339147262661057	-359.37171128576335	0.0	38.50270752975474	C30H44N2O4	[M + H]+	ITWDOTQLTOQBMZ	InChI=1S/C30H44N2O4/c1-3-5-7-11-23-35-27-19-15-25(16-20-27)29(31-33)13-9-10-14-30(32-34)26-17-21-28(22-18-26)36-24-12-8-6-4-2/h15-22,33-34H,3-14,23-24H2,1-2H3	1,6-bis[4-(hexyloxy)phenyl]hexane-1,6-dione dioxime	CCCCCCOC1=CC=C(C=C1)C(=NO)CCCCC(=NO)C2=CC=C(C=C2)OCCCCCC	8.69999981	3595174;5870456;6372062;9613913	PubChem:(3595174 5870456 6372062 9613913);PubChem class - safety and toxic	67108866	497.33795	788.1134374999999	9846_sirius_10542	10542
-9305	1	4	1	4	0.07337635214394297	-598.7052737987891	0.010050251256281407	38.29480835399157	C21H23N5O7S	[M + H]+	RMAPZRULYHSIOO	InChI=1S/C21H23N5O7S/c1-2-24-8-9-25(18(30)17(24)29)21(33)23-13(11-6-4-3-5-7-11)15(27)22-14-16(28)26-12(20(31)32)10-34-19(14)26/h3-7,12-14,19H,2,8-10H2,1H3,(H,22,27)(H,23,33)(H,31,32)	3,3-Didemethylpiperacillin	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(CS4)C(=O)O	-1.01544571	133690	MeSH:(133690);PubChem:(133690);PubMed	70	490.14081	196.2025	827_sirius_850	850
-9306	1	1	1	1	0.07333903608901222	-483.2103055811535	0.9994974874371858	80.82326229784009	C20H16ClN3O5	[M + H]+	OGQOQURVSVRVLR	InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)	2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC4=C(C=C3Cl)OCO4)NC2=O	3.0	5043104;6256330;7985073	PubChem:(5043104 6256330 7985073);COCONUT:(CNP0009512)	2097154	414.08506	681.6699206542969	8130_sirius_8648	8648
-9307	1	1	1	1	0.07331645985620143	-299.05971672604664	0.9999999999999999	78.62847239399161	C19H21NO4	[M + H]+	TXCLNDCLIMTSCP	InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3	1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one	CCCOC1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3	4.4000001	24208139	PubChem:(24208139);COCONUT:(CNP0010366)	2097154	328.15487	680.2774999999999	8120_sirius_8638	8638
-9308	1	1	1	1	0.07327767836805277	-825.6855634636062	0.9999999999999999	173.12282737126898	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42695	919.7225000000001	11517_sirius_12352	12352
-9309	1	1	1	1	0.07322844824605007	-484.2761871711974	0.9989949748743718	53.26226516727254	C32H31N3O4	[M + H]+	FTOLAXZXUUHQQX	InChI=1S/C32H31N3O4/c33-24-32(26-12-6-2-7-13-26,27-14-8-3-9-15-27)20-23-34-21-18-31(19-22-34,25-10-4-1-5-11-25)30(38)39-35-28(36)16-17-29(35)37/h1-15H,16-23H2	Difenoximida	C1CC(=O)N(C1=O)OC(=O)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5	4.4000001	39481	PubChem:(39481);MeSH:(39481)	6	522.23921	497.9565625	4533_sirius_4710	4710
-9310	1	1	1	1	0.07319257353515791	-494.93441296401596	0.9999999999999999	143.52998790064282	C29H35NO8	[M + H]+	LXSBXNBDXOZFEV	InChI=1S/C29H35NO8/c1-19-7-6-10-22(31)9-5-3-4-8-20-15-23(17-26(34-2)28(20)29(33)38-19)37-18-27(32)30-21-11-12-24-25(16-21)36-14-13-35-24/h11-12,15-17,19H,3-10,13-14,18H2,1-2H3,(H,30,32)	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]acetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC3=CC4=C(C=C3)OCCO4)OC)C(=O)O1	4.5999999	4869107;16405230	COCONUT:(CNP0389776);PubChem:(4869107 16405230);SuperNatural:(SN00089302);ZINC bio:(ZINC12887036)	3153922	526.24395	620.6096875000001	6827_sirius_7217	7217
-9311	1	1	1	1	0.0731770176876013	-587.1811029688942	0.9984924623115577	22.165578967763416	C39H46N2O7	[M + Na]+	DXXYTRVGRHKWQU	InChI=1S/C39H46N2O7/c1-40-16-14-27-21-35(44-4)37(46-6)23-30(27)32(40)18-25-8-11-29(12-9-25)48-39-20-26(10-13-34(39)43-3)19-33-31-24-38(47-7)36(45-5)22-28(31)15-17-41(33,2)42/h8-13,20-24,32-33H,14-19H2,1-7H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CC[N+]5(C)[O-])OC)OC)OC)OC)OC	6.5	102402640	COCONUT:(CNP0312355);Natural Products:(UNPD85096);PubChem:(102402640);SuperNatural:(SN00327656)	3178498	677.32043	674.09625	7971_sirius_8474	8474
-9312	1	1	1	1	0.07316982824507273	-57.94989575814481	0.9999999999999999	12.688590283968601	C17H30O10	[M + Na]+	NVTNXPADRDASMP	InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3	Aoba alcohol xylopyranosyl-(1-6)-glucopyranoside	CCC=CCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	-2.4000001	6507054;6444012;11560275;102358960;131751183	COCONUT:(CNP0152763);HMDB:(31690);Natural Products:(UNPD178983);PubChem:(6507054 6444012 11560275 102358960 131751183);SuperNatural:(SN00359125);additional;PubChem class - bio and metabolites;MeSH:(6444012 131751183);Training Set;PubMed	20496462	417.17388	249.9053125	1326_sirius_1360	1360
-9313	1	1	1	1	0.07313979365565046	-190.91049491114813	0.9999999999999999	145.94053958966978	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32649	988.2012475872039	12626_sirius_13604	13604
-9314	1	1	1	1	0.07308445189715529	-340.1377955253072	0.0	142.32536394550132	C34H44O7	[M + H]+	RSAMKXRHVWARNV	InChI=1S/C34H44O7/c1-3-4-6-11-27(29(36)16-13-24-14-17-30(37)32(39)18-24)31(38)19-25(15-12-23-9-7-5-8-10-23)28-21-34(41-2)33(40)20-26(28)22-35/h5,7-10,14,17-18,20-21,25,27,29,35-37,39-40H,3-4,6,11-13,15-16,19,22H2,1-2H3	null	CCCCCC(C(CCC1=CC(=C(C=C1)O)O)O)C(=O)CC(CCC2=CC=CC=C2)C3=CC(=C(C=C3CO)O)OC	7.17053556	""	COCONUT:(CNP0169244);SuperNatural:(SN00176054)	3145728	565.31653	951.340625	12041_sirius_12933	12933
-9315	1	1	1	1	0.07307058790458602	-809.8403959971824	0.9999999999999999	50.971788899967514	C26H39NO9	[M + H]+	WNIGHBYIOLQQSJ	InChI=1S/C26H39NO9/c1-5-27-10-22(11-32-3)7-6-16(29)25-19(22)20(36-13(2)28)26(21(25)27)24(34-12-35-26)9-15(33-4)14-8-23(25,31)18(24)17(14)30/h14-21,29-31H,5-12H2,1-4H3	null	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)O)COC	-1.06124079	""	COCONUT:(CNP0231430);Natural Products:(UNPD5366);SuperNatural:(SN00329510)	3178496	510.27045	415.1352734375	3489_sirius_3604	3604
-9316	1	1	1	1	0.07302970454680974	-193.37438661508125	0.0	45.163463168910425	C24H15N3O6	[M + H]+	GCJMOUZZEAVLLT	InChI=1S/C24H15N3O6/c28-25(29)22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)26(30)31)15-21(14-19)18-5-11-24(12-6-18)27(32)33/h1-15H	1,3,5-tris(4-nitrophenyl)benzene	C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]	6.30000019	2748882	COCONUT:(CNP0098836);PubChem:(2748882);SuperNatural:(SN00136409);ZINC bio:(ZINC68563082)	3153922	442.10364	226.27777274675668	1077_sirius_1107	1107
-9317	1	1	1	1	0.07297439008300505	-444.57907959379384	0.9999999999999999	88.73856084834954	C28H39NO3	[M + H]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	438.30072	954.0015277862549	12098_sirius_12996	12996
-9318	1	1	1	1	0.07294732624451314	-448.83323474486355	0.9984924623115576	29.496451215829428	C19H25NO7	[M + Na]+	DEVNDOKWQVKIND	InChI=1S/C19H25NO7/c1-5-19-11(2)18(3,27-17(19)24)15(22)25-10-12-6-8-20(4)9-7-13(14(12)21)26-16(19)23/h6,11,13H,5,7-10H2,1-4H3	null	CCC12C(C(C(=O)OCC3=CCN(CCC(C3=O)OC1=O)C)(OC2=O)C)C	1.60000002	91753275;134714987	COCONUT:(CNP0256755);Natural Products:(UNPD83528 UNPD147139);PubChem:(91753275 134714987);SuperNatural:(SN00236342 SN00254220)	3178498	402.15307	526.737275390625	4984_sirius_5194	5194
-9319	1	1	1	1	0.07293034539080845	-349.6780461975481	0.9999999999999999	75.309498645599	C37H40N2O6	[M + H]+	BGKVBJKMOJQQKJ	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-34-33(41-3)20-27(24)29(38)16-22-6-9-25(10-7-22)44-32-18-23(8-11-31(32)40)17-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3	null	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)O)OC	6.30000019	12313324	COCONUT:(CNP0158718);Natural Products:(UNPD1736 UNPD71617);PubChem:(12313324);SuperNatural:(SN00349489 SN00234656)	3178498	609.29657	777.16818359375	9714_sirius_10395	10395
-9320	1	1	1	2	0.0728875708567197	-400.08790666874495	0.1592964824120603	58.36672121273203	C26H43N3O2	[M + H]+	XGOSMJCMHHAPES	InChI=1S/C26H43N3O2/c1-31-19-18-29(21-23-10-9-17-28-16-6-3-11-24(23)28)25(30)20-26(12-4-2-5-13-26)22-27-14-7-8-15-27/h7-8,14-15,23-24H,2-6,9-13,16-22H2,1H3	null	COCCN(CC1CCCN2C1CCCC2)C(=O)CC3(CCCCC3)CN4C=CC=C4	3.79999995	122169890	PubChem:(122169890);COCONUT:(CNP0412549)	2097154	430.34341	1017.4775	12910_sirius_13926	13926
-9321	1	1	1	1	0.07283026582600115	-240.1049772935478	0.9999999999999999	73.833042721821	C18H19NO5	[M + H]+	MGIZPPBLEKKZPZ	InChI=1S/C18H19NO5/c20-6-5-19(9-13-1-3-15-17(7-13)23-11-21-15)10-14-2-4-16-18(8-14)24-12-22-16/h1-4,7-8,20H,5-6,9-12H2	null	C1OC2=C(O1)C=C(C=C2)CN(CCO)CC3=CC4=C(C=C3)OCO4	2.20000005	57465308	PubChem:(57465308);CHEBI:(136030)	34	330.13435	530.2013635253907	5077_sirius_5296	5296
-9322	1	1	1	1	0.07282444146497677	-93.10179640697802	0.9999999999999999	93.04048896193379	C21H22O5	[M + H]+	KSZJPQHIPKEEMF	InChI=1S/C21H22O5/c1-23-18-11-7-15(20(13-18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)14-21(16)26-4/h5-14H,1-4H3	1,5-bis(2,4-dimethoxyphenyl)penta-1,4-dien-3-one	COC1=CC(=C(C=C1)C=CC(=O)C=CC2=C(C=C(C=C2)OC)OC)OC	4.0	1352182;385842	COCONUT:(CNP0216772);PubChem:(1352182 385842);SuperNatural:(SN00001987);ZINC bio:(ZINC01190804);additional;Training Set;PubMed	3694658	355.15433	380.7975	3095_sirius_3185	3185
-9323	1	1	1	1	0.07279049423215675	-521.8797591115422	0.9999999999999999	79.05514680201883	C25H37NO3	[M + H]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	400.28481	924.4395971883986	11621_sirius_12469	12469
-9324	1	1	1	1	0.07273848149035606	-235.4895543918043	0.9999999999999999	55.43202061768372	C18H23NO5	[M + H]+	OCNQFHTWJNTQCW	InChI=1S/C18H23NO5/c1-23-17-6-4-13(10-15(17)21)16(22)11-19-8-7-12-3-5-14(20)18(9-12)24-2/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3	null	COC1=C(C=C(C=C1)C(CNCCC2=CC(=C(C=C2)O)OC)O)O	2.20983553	""	COCONUT:(CNP0307639);Natural Products:(UNPD65102)	2129920	334.16548	438.07265380859377	3698_sirius_3816	3816
-9325	1	1	1	1	0.07259124911163246	-96.14197338573449	0.9999999999999999	67.1665587904032	C17H16O3	[M + H]+	WIVAGKMXNMVMFC	InChI=1S/C17H16O3/c1-19-15-10-8-14(17(12-15)20-2)9-11-16(18)13-6-4-3-5-7-13/h3-12H,1-2H3	2,4-Dimethoxychalcone	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=CC=C2)OC	3.5999999	491438;5706277;92859146	COCONUT:(CNP0308854);PubChem:(491438 5706277 92859146);SuperNatural:(SN00130775);PubMed;ZINC bio:(ZINC04293591)	3153986	269.11733	246.205	1281_sirius_1315	1315
-9326	1	2	1	9	0.07257320745607038	-383.02570277726784	0.01608040201005025	6.242006992948053	C8H13N2O5PS	[M - H4O2 + H]+	KDLATEWVDUMIOW	InChI=1S/C8H13N2O5PS/c1-10-8(11)7(12-2)6(5-9-10)15-16(17,13-3)14-4/h5H,1-4H3	5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one	CN1C(=O)C(=C(C=N1)OP(=S)(OC)OC)OC	1.0	3042695	PubChem:(3042695);PubChem class - safety and toxic	67108866	245.01373	521.5529316711426	4907_sirius_5113	5113
-9327	1	3	1	1	0.07256957885836604	-188.4537732530059	0.9999999999999999	18.674679944424124	C18H35NO7	[M + H]+	ZSPOMVMMJMVHAN	InChI=1S/C18H35NO7/c1-2-3-4-5-6-7-8-9-13(22)10-16(24)19-14(11-20)17(25)18(26)15(23)12-21/h11,13-15,17-18,21-23,25-26H,2-10,12H2,1H3,(H,19,24)	2-Hdadg	CCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)O)O)O	0.400000006	130235;14443539	MeSH:(130235);PubChem:(130235 14443539);PubMed	70	378.24927	302.16499999999996	2086_sirius_2143	2143
-9328	1	1	1	1	0.07256105249184348	-570.2871898509994	0.9999999999999999	75.94626502147715	C35H45N3O7	[M + H]+	LYDDGOUBWKAVSW	InChI=1S/C35H44N3O7/c1-3-6-22(20-39)7-4-9-28(41)33(44)29(42)11-10-23-17-27(32(43)30(18-23)45-2)31-25-13-16-38-34(36)26(25)12-14-35(31,21-40)19-24-8-5-15-37-24/h5,8,12-18,22,31,33,39-40,43-44H,3-4,6-7,9-11,19-21H2,1-2H3,(H2,36,38)/q-1	null	CCCC(CCCC(=O)C(C(=O)CCC1=CC(=C(C(=C1)OC)O)C2C3=C(C=CC2(CC4=CC=C[N-]4)CO)C(=NC=C3)N)O)CO	0.0	""	COCONUT:(CNP0358617)	2097152	620.33331	644.8765625000001	7381_sirius_7827	7827
-9329	1	1	1	1	0.07246873041630163	-244.73816257693923	0.9984924623115577	27.30261674287341	C22H34O11	[M + Na]+	CANZVHSCRTTZLU	InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3	null	CC1=C(C=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O	-0.498815358	101203408	COCONUT:(CNP0202199);Natural Products:(UNPD39316 UNPD196329);PubChem:(101203408);SuperNatural:(SN00359400 SN00241914)	3178498	497.19988	349.9675	2757_sirius_2837	2837
-9330	1	1	1	1	0.07238387466479851	-71.04582602586495	0.9999999999999999	73.01400971022213	C11H8O4	[M + H]+	AOXODSXRUFTUGB	InChI=1S/C11H8O4/c1-14-9-4-2-7-3-5-10(13)15-11(7)8(9)6-12/h2-6H,1H3	2H-1-Benzopyran-8-carboxaldehyde, 7-methoxy-2-oxo-	COC1=C(C2=C(C=C1)C=CC(=O)O2)C=O	1.29999995	11275724	COCONUT:(CNP0322171);KNApSAcK:(37597);Natural Products:(UNPD99450);PubChem:(11275724);SuperNatural:(SN00321864);ZINC bio:(ZINC14611158)	3186706	205.0499	412.57098205566405	3448_sirius_3562	3562
-9331	1	1	1	1	0.07217362148553132	-195.11257676645283	0.9999999999999999	84.28445582481791	C21H16N2O5	[M + H]+	FVDCIMLUEXXHPJ	InChI=1S/C21H16N2O5/c1-28-11-4-2-10(3-5-11)23-13-7-9-15(25)19-17(13)20(26)16-12(22)6-8-14(24)18(16)21(19)27/h2-9,23-25H,22H2,1H3	1-Amino-4,5-dihydroxy-8-(4-methoxyphenylamino)anthraquinone	COC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)N)O	4.0999999	108779	PubChem:(108779);NORMAN:(NS00033415)	262146	377.11376	191.031796875	760_sirius_780	780
-9332	1	1	1	1	0.07215106995626791	-187.45966421427292	0.9999999999999999	23.469693608301846	C22H25NO4	[M + Na]+	NFABMCCMPXXBFY	InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3	Dimoxyline	CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC	4.69999981	21878	NORMAN:(NS00047316);MeSH:(21878);PubChem:(21878);PubMed;CHEBI:(135548)	262246	390.16818	734.8712499999999	9155_sirius_9780	9780
-9333	1	1	1	1	0.0721252606941469	-207.2645660734127	0.9999999999999999	14.138677549208996	C19H21NO4	[M + Na]+	JKPISQIIWUONPB	InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3	stepholidine	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O	2.5999999	5290;6917970;12442999	SuperNatural:(SN00227362 SN00159682);ZINC bio:(ZINC22066525);MeSH:(5290 6917970);PubMed;COCONUT:(CNP0325255);KNApSAcK:(26094);Natural Products:(UNPD37768 UNPD185828);PubChem:(5290 6917970 12442999);CHEBI:(91837);PubChem class - bio and metabolites;PubChem class - safety and toxic;KEGG Mine	8677007478	350.13657	617.42875	6758_sirius_7142	7142
-9334	1	4	1	3	0.07210937351484534	-140.15679867187532	0.013065326633165831	-0.15379570805465748	C2H4O6S2	[M + Na]+	VSANMHWDSONVEE	InChI=1S/C2H4O6S2/c3-9(4)2-1-7-10(5,6)8-9/h1-2H2	1,3,2,4-dioxadithiane 2,2,4,4-tetraoxide	C1CS(=O)(=O)OS(=O)(=O)O1	-1.0	68151	PubChem:(68151);NORMAN:(NS00043128)	262146	210.93331	64.71742535975675	260_sirius_268	268
-9335	1	6	1	1	0.07205754465573276	-488.4919992772945	0.9989949748743717	26.928444244903233	C33H47NO7	[M + H]+	WMMKGEAGUNJGGN	InChI=1S/C33H47NO7/c1-41-33-17-23-9-12-31(39)27(11-8-22(5-3-14-35)28(23)19-32(33)40)30(38)6-2-4-21(13-15-36)25-16-24-7-10-26(37)18-29(24)34-20-25/h17,19,21-22,24-25,27,29-30,34-36,38,40H,2-7,9-10,12-16,18,20H2,1H3	null	COC1=C(C=C2C(C#CC(C(=O)CCC2=C1)C(CCCC(CCO)C3CC4CCC(=O)CC4NC3)O)CCCO)O	4.29319811	""	COCONUT:(CNP0061616 CNP0290868)	2097152	570.34128	823.10875	10226_sirius_10959	10959
-9336	1	1	1	1	0.0719728639959374	-456.83980296654875	0.9999999999999999	72.09257515872521	C21H29NO4	[M - H2O + H]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	342.2068	593.0868392944335	6297_sirius_6640	6640
-9337	1	1	1	1	0.07185625472769694	-577.3010482573001	0.9999999999999999	41.12792772966611	C33H48N2O5	[M + H]+	WPUKZVQLXYWWEI	InChI=1S/C33H48N2O5/c1-6-7-8-9-10-11-12-13-14-15-20-34-28-19-17-25-26(22-29(28)37)27(35-23(2)36)18-16-24-21-30(38-3)32(39-4)33(40-5)31(24)25/h17,19,21-22,27H,6-16,18,20H2,1-5H3,(H,34,37)(H,35,36)	N-[10-(dodecylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide	CCCCCCCCCCCCNC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C	7.22751045	3748712;16396561	COCONUT:(CNP0365808);PubChem:(3748712 16396561);SuperNatural:(SN00106891);ZINC bio:(ZINC70669950)	3153922	553.36448	866.7598437500001	10792_sirius_11563	11563
-9338	1	1	1	1	0.07173420561841802	-313.0724888816305	0.9999999999999999	47.947143796123136	C36H38N2O6	[M + H]+	BGBOSPIDMGKYDH	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32-31(41-3)20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3	7-O-Demethylisothalicberine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	6.0	3037241;14312932	COCONUT:(CNP0250204);Natural Products:(UNPD191162 UNPD146825);PubChem:(3037241 14312932);SuperNatural:(SN00231971 SN00389816);MeSH:(3037241);PubMed	3178566	595.28117	739.0601913452149	9199_sirius_9828	9828
-9339	1	1	1	2	0.07170485038327476	-124.44826205520462	0.95678391959799	40.845984266139475	C37H75NO5	[M + H]+	BMTREWGCAFXASG	InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(41)37(43)38-33(32-39)36(42)34(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43)	phytosphingosine-2-hydroxy-19:0, ceramide	CCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O	13.1000004	25202880;91820041	COCONUT:(CNP0160963);PubChem:(25202880 91820041);SuperNatural:(SN00215563);Biocyc:(CPD-8454)	3147778	614.56905	961.175	12215_sirius_13130	13130
-9340	1	1	1	1	0.07166522090303255	-319.47328900382973	0.9999999999999999	110.11990817667429	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36381	906.6627478027344	11319_sirius_12130	12130
-9341	1	6	1	6	0.07162024472225381	-195.45196173105774	0.013567839195979899	38.28610423787558	C18H13N3O4	[M + K]+	DQBCUDBHHDKMAO	InChI=1S/C18H13N3O4/c22-18(13-5-2-1-3-6-13)20-19-12-16-9-10-17(25-16)14-7-4-8-15(11-14)21(23)24/h1-12H,(H,20,22)	N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide	C1=CC=C(C=C1)C(=O)NN=CC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]	3.70000005	679738;5333101;5391681	COCONUT:(CNP0074573);PubChem:(679738 5333101 5391681);SuperNatural:(SN00116899);ZINC bio:(ZINC00044177)	3153922	374.05361	546.2575390625	5396_sirius_5639	5639
-9342	1	1	1	1	0.07156827192567193	-205.52440984365552	0.9999999999999999	17.17707633461763	C22H26O7	[M + Na]+	BKBJBGBNWACESC	InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3	null	CC(C(C1=CC2=C(C(=C1)OC)OCO2)O)OC3=C(C=C(C=C3OC)CC=C)OC	4.0	14464325;76324797	COCONUT:(CNP0140919);Natural Products:(UNPD56553 UNPD219589);PubChem:(14464325 76324797);SuperNatural:(SN00283361);PubMed	3178562	425.15774	602.9623828125	6449_sirius_6802	6802
-9343	1	2	1	4	0.0714306872722083	-617.0103222918777	0.07839195979899499	85.01089562569216	C18H17N7O4S	[M + H]+	HOFVUUGSWYCYSP	InChI=1S/C18H17N7O4S/c26-18(21-11-5-2-1-3-6-11)29-13-10-28-14-12(9-27-15(13)14)25-17(22-23-24-25)30-16-19-7-4-8-20-16/h1-8,12-15H,9-10H2,(H,21,26)	[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate	C1C(C2C(O1)C(CO2)OC(=O)NC3=CC=CC=C3)N4C(=NN=N4)SC5=NC=CC=N5	1.29999995	11886022	COCONUT:(CNP0277857);PubChem:(11886022);SuperNatural:(SN00009917);ZINC bio:(ZINC04259344)	3153922	428.11543	695.075625	8363_sirius_8916	8916
-9344	1	1	1	1	0.07122343113187171	-297.2392067220347	0.9994974874371858	29.038849363404914	C22H22N2O4	[M - H2O + Na]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	383.13735	560.5872485351563	5664_sirius_5941	5941
-9345	1	1	1	1	0.07098180908327215	-537.5431352111325	0.9999999999999999	34.69636538265006	C30H43NO3	[M + H]+	RMMPWNARLUDWQX	InChI=1S/C30H43NO3/c1-20-9-8-13-30(4)18-27-23(16-25(20)30)24(28(32)34-27)19-31-26(15-21-10-6-5-7-11-21)22-12-14-33-29(2,3)17-22/h5-7,10-11,22-27,31H,1,8-9,12-19H2,2-4H3	3-({[1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-phenylethyl]amino}methyl)-8a-methyl-5-methylidenedecahydronaphtho[2,3-b]furan-2(3H)-one	CC1(CC(CCO1)C(CC2=CC=CC=C2)NCC3C4CC5C(=C)CCCC5(CC4OC3=O)C)C	6.30000019	3367302;16398834;40911182;40911184;40911186;51894910;51894912;51894914;98657552;99977998;99977999	COCONUT:(CNP0062148 CNP0375505);PubChem:(3367302 16398834 40911182 40911184 40911186 51894910 51894912 51894914 98657552 99977998 99977999);SuperNatural:(SN00101655 SN00101656 SN00101654 SN00101657);ZINC bio:(ZINC38555866 ZINC38555867 ZINC38555868 ZINC38555869)	3153922	466.33185	1003.13	12786_sirius_13790	13790
-9346	1	1	1	4	0.07097005502539884	-190.5172344799324	0.7859296482412061	63.11704562112167	C13H22N2O8	[M + H]+	LRTLWORKIZTEJN	InChI=1S/C13H22N2O8/c1-5(16)10(14-6(2)17)12(21)11(15-7(3)18)8(19)4-9(20)13(22)23/h5,8,10-12,16,19,21H,4H2,1-3H3,(H,14,17)(H,15,18)(H,22,23)	5,7-Diacetamido-tggn	CC(C(C(C(C(CC(=O)C(=O)O)O)NC(=O)C)O)NC(=O)C)O	-3.0999999	194949;53463699;101210588;129865164;129865173;129877955;137552912	MeSH:(194949);PubChem:(194949 53463699 101210588 129865164 129865173 129877955 137552912);PubMed;KEGG Mine	8589934662	335.14512	663.825	7663_sirius_8123	8123
-9347	1	1	1	1	0.07083170153073762	-401.09241654058263	0.9999999999999999	13.28168919530545	C34H42N2O4	[M + Na]+	GERIGMSHTUAXSI	InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3	Tropyl isatropate	CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C	6.0	1550670;1550671;265028;442995;5321914;21769908;21769909;25021287;98064483;98064484;98064485;98192138;98192139;98192140;101614997;101614998;101667974;124762875;124762876;124762877;124762878;131707166	NORMAN:(NS00046772);COCONUT:(CNP0037384 CNP0107587);KNApSAcK:(2278);Natural Products:(UNPD57530 UNPD4013);PubChem:(1550670 1550671 265028 442995 5321914 21769908 21769909 25021287 98064483 98064484 98064485 98192138 98192139 98192140 101614997 101614998 101667974 124762875 124762876 124762877 124762878 131707166);SuperNatural:(SN00387966 SN00162449 SN00297632);CHEBI:(3006);additional;KEGG:(C10845);Training Set	3981618	565.30449	761.9875	9522_sirius_10183	10183
-9348	1	1	1	1	0.07082936722181313	-307.2169539193167	0.9999999999999999	75.89306191641955	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36408	982.6436840820313	12508_sirius_13469	13469
-9349	1	1	1	1	0.07079939123352777	-461.47589638057747	0.9999999999999999	110.56757264669307	C24H36N2O3	[M + H]+	PYZKOIZVQCSZBO	InChI=1S/C24H36N2O3/c1-3-5-7-12-18-25(19-13-8-6-4-2)24(29)21-16-17-22(27)26(21)23(28)20-14-10-9-11-15-20/h9-11,14-15,21H,3-8,12-13,16-19H2,1-2H3	1-benzoyl-n,n-dihexyl-5-oxoprolinamide	CCCCCCN(CCCCCC)C(=O)C1CCC(=O)N1C(=O)C2=CC=CC=C2	5.5	93741;21116959;92281322	PubChem:(93741 21116959 92281322);NORMAN:(NS00052526)	262146	401.28063	794.3599999999999	9900_sirius_10599	10599
-9350	1	1	1	3	0.07068715492166402	-463.9479644587394	0.7346733668341708	42.43686364571897	C30H34N2O8	[M + H]+	XXQJVRCSGPDODM	InChI=1S/C30H34N2O8/c1-17-12-23(33)29-28(39-17)21(27(40-29)18-8-10-20(35-4)11-9-18)15-26(34)31-16-22(32(2)3)19-13-24(36-5)30(38-7)25(14-19)37-6/h8-14,22H,15-16H2,1-7H3,(H,31,34)	null	CC1=CC(=O)C2=C(O1)C(=C(O2)C3=CC=C(C=C3)OC)CC(=O)NCC(C4=CC(=C(C(=C4)OC)OC)OC)N(C)C	3.5999999	132352197	PubChem:(132352197);COCONUT:(CNP0414239)	2097154	551.23976	285.20046875	1810_sirius_1858	1858
-9351	1	1	1	1	0.07063213614704132	-350.5181459538631	0.9999999999999999	186.74282051215243	C30H33NO4	[M + H]+	ZUDXUNPSRMREOJ	InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3	2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-	COC1=CC=C(C=C1)C2=C(C3=C(C=C(C=C3)O)OC2)CC4=CC=C(C=C4)OCCN5CCCCC5	5.4000001	9912639	MeSH:(9912639);PubChem:(9912639);PubMed;PubChem class - bio and metabolites	16777286	472.2488	824.1075	10233_sirius_10966	10966
-9352	1	1	1	2	0.07042241955319735	-419.8311049258155	0.8251256281407036	37.43031288931017	C28H46N2O4	[M + H]+	OEDAQCLCHGASNH	InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3	null	CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N=C3C	5.69999981	131750992	COCONUT:(CNP0263058);HMDB:(30273);Natural Products:(UNPD108660);PubChem:(131750992);SuperNatural:(SN00339302);PubChem class - bio and metabolites	19955722	475.35506	709.3625	8639_sirius_9211	9211
-9353	1	3	1	1	0.07039304226714037	-357.66462449285984	0.9999999999999999	26.13776836198922	C38H44N2O6	[M + H]+	SRSSHSQCHFGYCO	InChI=1S/C38H44N2O6/c1-39-16-14-27-21-36(44-5)37(45-6)23-30(27)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-29-22-33(41)35(43-4)20-26(29)13-15-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3	(+)-neothalibrine	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)OC)OC)OC	6.69999981	13891923;102154060	COCONUT:(CNP0220481);Natural Products:(UNPD106551 UNPD145452);PubChem:(13891923 102154060);SuperNatural:(SN00224452 SN00347217);PubMed	3178562	625.32697	728.8325	9044_sirius_9660	9660
-9354	1	1	1	1	0.07032176120931258	-256.15296393744177	0.9999999999999999	164.83184280195883	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.2953	940.0795468568801	11872_sirius_12746	12746
-9355	1	1	1	3	0.07028888953328155	-509.8131698521782	0.26834170854271355	46.34324999430726	C28H25NO8	[M + H]+	MNCJBPSOVKQIGK	InChI=1S/C28H25NO8/c1-32-16-11-9-15(10-12-16)29-27(30)26-23(18-13-21(34-3)22(35-4)14-20(18)33-2)24-25(37-26)17-7-5-6-8-19(17)36-28(24)31/h5-14,23,26H,1-4H3,(H,29,30)	null	COC1=CC=C(C=C1)NC(=O)C2C(C3=C(O2)C4=CC=CC=C4OC3=O)C5=CC(=C(C=C5OC)OC)OC	3.9000001	71827292;97423798;97423799;97423800;97423801	PubChem:(71827292 97423798 97423799 97423800 97423801);COCONUT:(CNP0156422)	2097154	504.16624	656.95388671875	7566_sirius_8020	8020
-9356	1	1	1	1	0.07016444981144432	-352.8292193455814	0.9999999999999999	42.46116089514189	C21H27NO4	[M - H2O + H]+	FSROKYVOELAUIU	InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23)	Oprea1_309489	CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=C(C=CC=C2C)C	4.5	1116270	COCONUT:(CNP0018131);Training Set;PubChem:(1116270)	2113538	340.19131	647.0240625	7413_sirius_7861	7861
-9357	1	1	1	1	0.0701083461547671	-525.5622401630579	0.9999999999999999	63.34787312257936	C32H38N2O6	[M + H]+	JPRFFONVXMBNRP	InChI=1S/C32H38N2O6/c1-20(29-27(35)17-32(2,3)18-28(29)36)33-16-10-9-15-26(30(37)38)34(4)31(39)40-19-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,25-26,35H,9-10,15-19H2,1-4H3,(H,37,38)	null	CC(=NCCCCC(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	4.80000019	137180668	PubChem:(137180668);COCONUT:(CNP0065355)	2097154	547.28049	662.04578125	7621_sirius_8076	8076
-9358	1	1	1	1	0.07006958753784218	-198.45670715392836	0.9999999999999999	40.27604678479763	C23H28O6	[M + H3N + H]+	ZFABTKDVNCKHFN	InChI=1S/C23H28O6/c1-16(6-5-7-17(2)15-28-18(3)24)8-11-21-14-20(10-13-23(26)27)9-12-22(21)29-19(4)25/h7-10,12-14H,5-6,11,15H2,1-4H3,(H,26,27)	null	CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)OC(=O)C)CCC=C(C)COC(=O)C	4.66440678	""	COCONUT:(CNP0075025)	2097152	418.22305	834.200625	10343_sirius_11081	11081
-9359	1	1	1	1	0.07005037365125016	-147.23308018161188	0.9999999999999999	37.73365481009431	C14H8O3	[M + H]+	GCDBEYOJCZLKMC	InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H	9, 2-hydroxy-	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O	2.41062093	11796;138396101	SuperNatural:(SN00156836);ZINC bio:(ZINC03896782);additional;PubMed;NORMAN:(NS00014408);COCONUT:(CNP0210144);Natural Products:(UNPD22143);PubChem:(11796 138396101);CHEBI:(37482);PubChem class - safety and toxic;Training Set;KEGG Mine	8661033058	225.05492	686.5625	8224_sirius_8761	8761
-9360	1	1	1	1	0.07002809500673564	-126.51953157299323	0.9999999999999999	72.28960913280237	C15H22O2	[M + H3N + H]+	PIDWXMMRRLYHKF	InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3	null	CC1CCC(C(C2=CC(CC12)(C)C)C=O)C=O	2.5	10243134	COCONUT:(CNP0183711);Natural Products:(UNPD121975);PubChem:(10243134);SuperNatural:(SN00334841)	3178498	252.19613	574.9825000000001	5907_sirius_6208	6208
-9361	1	4	1	5	0.06992185942708422	-253.71402806524023	0.01909547738693467	10.849318109760993	C19H12N4O4S	[M + H]+	RUYMXFFGXGRVFQ	InChI=1S/C19H12N4O4S/c24-17-15(10-12-5-2-1-3-6-12)21-22-18(25)16(28-19(22)20-17)11-13-7-4-8-14(9-13)23(26)27/h1-9,11H,10H2	Oprea1_838178	C1=CC=C(C=C1)CC2=NN3C(=O)C(=CC4=CC(=CC=C4)[N+](=O)[O-])SC3=NC2=O	3.5999999	1889786;1889787;1319840	PubChem:(1889786 1889787 1319840);PubChem class - safety and toxic	67108866	393.06643	613.2275	6679_sirius_7053	7053
-9362	1	1	3	3	0.06990015627259547	-436.19836040552923	0.9999999999999999	129.40074951891677	C26H37NO4	[M - H2O + H]+	IGJZWRNLGLPQPE	InChI=1S/C26H37NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,20-21,27H,12-15,17-18H2,1-5H3	N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine	CC1(CC(CCO1)C(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3OC)C	4.5	3147831;7077759;7077760;7077761;7077762;7077763;7077764;7077765;7077766	COCONUT:(CNP0063205 CNP0186264);PubChem:(3147831 7077759 7077760 7077761 7077762 7077763 7077764 7077765 7077766);SuperNatural:(SN00068319 SN00068317 SN00068316 SN00068318);ZINC bio:(ZINC04027902 ZINC04027903 ZINC04027904 ZINC04027905)	3153922	410.26996	741.945	9246_sirius_9881	9881
-9363	1	1	1	1	0.06987286826684463	-311.3910262908931	0.9999999999999999	72.03434539421255	C37H40N2O6	[M + H]+	LKECRKCAEKJIGY	InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3	Penduline	CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	6.30000019	179472;45356938	COCONUT:(CNP0086086);KNApSAcK:(25683);PubChem:(179472 45356938)	2097170	609.29652	792.82546875	9883_sirius_10579	10579
-9364	1	1	1	1	0.06983170442405721	-324.10812036121627	0.9954773869346734	27.075951057165316	C27H25NO6	[M + H]+	MHPRFJAYKKVBLY	InChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,22,28H,1-5H3	Dimethyl 2,6-dimethyl-4-(3-methylflavon-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate	CC1=C(OC2=C(C1=O)C=CC=C2C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)C4=CC=CC=C4	4.96131897	3066643	PubChem:(3066643);PubChem class - safety and toxic	67108866	460.17584	576.0025	5936_sirius_6240	6240
-9365	1	1	2	2	0.0698000593936043	-128.12502091806633	0.9999999999999999	79.98478378812096	C15H18O5	[M + H]+	KUBLMWHFTKNBHL	InChI=1S/C15H18O5/c1-4-19-14(16)13(15(17)20-5-2)10-11-6-8-12(18-3)9-7-11/h6-10H,4-5H2,1-3H3	zlchem 131	CCOC(=O)C(=CC1=CC=C(C=C1)OC)C(=O)OCC	2.82892203	81238	NORMAN:(NS00036158);PubChem class - safety and toxic;PubChem:(81238)	67371010	279.1231	512.991083984375	4735_sirius_4928	4928
-9366	1	1	1	1	0.06978780033108829	-109.73822893126533	0.9999999999999999	31.057883349627204	C20H23NO4	[M + Na]+	KDFKJOFJHSVROC	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3	Corydalis L	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	2.9000001	10220;440229;71261649	SuperNatural:(SN00271735 SN00159824);ZINC bio:(ZINC30725153);MeSH:(440229);Plantcyc:(S-TETRAHYDROCOLUMBAMINE);PubMed;COCONUT:(CNP0405699);KNApSAcK:(25632);Natural Products:(UNPD18344 UNPD6250);PubChem:(10220 440229 71261649);CHEBI:(140671 17772);PubChem class - bio and metabolites;KEGG:(C04118);PubChem class - safety and toxic;Biocyc:(S-TETRAHYDROCOLUMBAMINE)	87206262	364.15212	686.30921875	8218_sirius_8753	8753
-9367	1	5	1	2	0.06965264008917005	-508.8688431020701	0.28994974874371854	141.1534461813912	C33H45NO4	[M + H]+	QMEIUISJYPRNPF	InChI=1S/C33H45NO4/c1-18(2)9-10-20-21(26(36)28-30(5,6)38-28)11-12-23-25(20)22-17-19-13-16-33(37)29(3,4)24(35)14-15-31(33,7)32(19,8)27(22)34-23/h9,11-12,19,26,28,34,36-37H,10,13-17H2,1-8H3	null	CC(=CCC1=C(C=CC2=C1C3=C(N2)C4(C(C3)CCC5(C4(CCC(=O)C5(C)C)C)O)C)C(C6C(O6)(C)C)O)C	5.4000001	9958296;11569921;11598840;11635270;15976771;101332881	COCONUT:(CNP0305219);MeSH:(101332881);PubChem:(9958296 11569921 11598840 11635270 15976771 101332881);PubMed	2097222	520.3426	843.82875	10467_sirius_11210	11210
-9368	1	1	1	1	0.06963019226927121	-259.78835641236986	0.9999999999999999	12.479270861838398	C28H32N2O3	[M + Na]+	BZADLRLFYLYWJD	InChI=1S/C28H32N2O3/c1-21-12-13-24(18-22(21)2)30-16-14-29(15-17-30)19-25(31)20-33-27-11-7-6-10-26(27)28(32)23-8-4-3-5-9-23/h3-13,18,25,31H,14-17,19-20H2,1-2H3	[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone	CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C4=CC=CC=C4)O)C	5.0	206339	PubChem:(206339);PubChem class - safety and toxic	67108866	467.23121	724.30125	8988_sirius_9599	9599
-9369	1	1	1	1	0.06962603429731318	-167.26146855160744	0.9999999999999999	80.59609193352003	C13H13NO	[M + H]+	HCYQBFAGILCNRB	InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3	4-(1-methylindol-3-yl)but-3-en-2-one	CC(=O)C=CC1=CN(C2=CC=CC=C21)C	2.0999999	1597767;736406;736407	COCONUT:(CNP0019853);Training Set;PubChem:(1597767 736406 736407);PubChem class - bio and metabolites	18890754	200.10724	491.07562499999995	4412_sirius_4577	4577
-9370	1	2	1	3	0.06948917586531678	-444.595883440204	0.7180904522613066	13.49588910747919	C26H41N3O3	[M + H]+	NSVRWAXJOMLSAD	InChI=1S/C26H41N3O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-25(30)27-22-26(31)29-28-21-23-16-15-17-24(20-23)32-19-4-2/h4,15-17,20-21H,2-3,5-14,18-19,22H2,1H3,(H,27,30)(H,29,31)	null	CCCCCCCCCCCCCC(=O)NCC(=O)NN=CC1=CC(=CC=C1)OCC=C	7.4000001	45054580;75087522;98296378	PubChem:(45054580 75087522 98296378);PubChem class - safety and toxic	67108866	444.32257	886.07375	11023_sirius_11805	11805
-9371	1	1	1	1	0.06942617818354563	-64.05003947335248	0.9999999999999999	1041.2451224222032	C22H28O5	[M + Na]+	KKYNVNUZEODDKF	InChI=1S/C22H28O5/c1-7-8-16-9-10-18(19(12-16)23-3)27-15(2)11-17-13-20(24-4)22(26-6)21(14-17)25-5/h7,9-10,12-15H,1,8,11H2,2-6H3	null	CC(CC1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)CC=C)OC	5.19999981	51136383;52316236;52316237	COCONUT:(CNP0391384);PubChem:(51136383 52316236 52316237);SuperNatural:(SN00039096 SN00039097);ZINC bio:(ZINC49181103 ZINC49181106);additional;Training Set	3694594	395.1836	671.926875	7917_sirius_8410	8410
-9372	1	1	1	1	0.06940181421318312	-142.38242688035788	0.9999999999999999	16.952447987071285	C20H22O5	[M + Na]+	RVJOKYACVBTEJM	InChI=1S/C20H22O5/c1-12(2)6-8-15-17(23)11-18(24)19(20(15)25)16(22)9-7-13-4-3-5-14(21)10-13/h3-6,10-11,21,23-25H,7-9H2,1-2H3	null	CC(=CCC1=C(C(=C(C=C1O)O)C(=O)CCC2=CC(=CC=C2)O)O)C	4.5999999	131835541	HMDB:(129267);PubChem:(131835541);PubChem class - bio and metabolites	16777226	365.1361	447.7903125	3863_sirius_3988	3988
-9373	1	1	1	1	0.06939891789158538	-455.59761457503697	0.9999999999999999	53.19867700266814	C18H23NO6	[M + H]+	UHJAJKYQIGMBBM	InChI=1S/C18H23NO6/c1-4-23-15(21)9-12(20)8-13-16-11(5-6-19(13)2)7-14-17(18(16)22-3)25-10-24-14/h7,13H,4-6,8-10H2,1-3H3	ethyl 4-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxobutanoate	CCOC(=O)CC(=O)CC1C2=C(C3=C(C=C2CCN1C)OCO3)OC	1.70000005	904861;904862;3797073;6953566;6953567	COCONUT:(CNP0279447);PubChem:(904861 904862 3797073 6953566 6953567);SuperNatural:(SN00094902 SN00094903);ZINC bio:(ZINC20112363 ZINC20112365)	3153922	350.16045	420.85074218750003	3525_sirius_3640	3640
-9374	1	1	1	2	0.0693910796385021	-472.4026068712864	0.010050251256281407	53.54042427219342	C23H29N3O7	[M + H]+	RMMCFEQHZMVASI	InChI=1S/C23H29N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17-18,27-28,30-31,33H,7-8H2,1-4H3,(H2,24,32)	null	CN(C)C1C2CC3CC4=C(C=CC(=C4C(C3=C(C2(C(=C(C1=O)C(=O)N)O)O)O)O)O)N(C)C	-0.200000003	54733035	PubChem:(54733035);KEGG Mine;PubChem class - bio and metabolites	8606711810	460.20934	635.21798828125	7173_sirius_7595	7595
-9375	1	1	1	1	0.0693268904796984	-345.55763290387904	0.9999999999999999	68.95124000327098	C39H44N2O6	[M + H]+	KOJOFLQSRKBXCE	InChI=1S/C39H44N2O6/c1-40-14-12-25-20-34(44-5)35-22-27(25)30(40)18-23-8-10-32(42-3)28(16-23)29-17-24(9-11-33(29)43-4)19-31-37-26(13-15-41(31)2)21-36(45-6)38(46-7)39(37)47-35/h8-11,16-17,20-22,30-31H,12-15,18-19H2,1-7H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	10627856;14313499;101631827	COCONUT:(CNP0167214);Natural Products:(UNPD11204 UNPD77419);PubChem:(10627856 14313499 101631827);SuperNatural:(SN00331725 SN00298254);KEGG Mine	8593113090	637.32812	863.5024999999999	10752_sirius_11521	11521
-9376	1	2	1	1	0.06928736464147663	-476.69720948366074	0.9999999999999999	30.338843786871276	C34H41N3O6	[M + H]+	DODPEONAFPKOSU	InChI=1S/C34H41N3O6/c1-22(38)37-27-16-14-24-19-30(41-2)33(42-3)34(43-4)32(24)25-15-17-28(29(39)20-26(25)27)35-18-10-6-9-13-31(40)36-21-23-11-7-5-8-12-23/h5,7-8,11-12,15,17,19-20,27H,6,9-10,13-14,16,18,21H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)	null	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)NCC4=CC=CC=C4)OC)OC)OC	4.70292091	99998261;125345125	PubChem:(99998261 125345125);COCONUT:(CNP0406346)	2097154	588.30746	645.33375	7393_sirius_7839	7839
-9377	1	1	1	1	0.06922913701687937	-293.3452320764207	0.9999999999999999	56.27394879684194	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36385	988.616875	12604_sirius_13581	13581
-9378	1	1	1	1	0.06917476698903437	-353.430681008672	0.9999999999999999	134.4027027155949	C20H23NO8	[M + H]+	WMQZGOXHDRFOHC	InChI=1S/C20H23NO8/c1-24-14-9-12(20(23)29-6)13(10-15(14)25-2)21-19(22)11-7-16(26-3)18(28-5)17(8-11)27-4/h7-10H,1-6H3,(H,21,22)	methyl 4,5-dimethoxy-2-[(3,4,5-trimethoxybenzoyl)amino]benzoate	COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC	3.0	1712580	COCONUT:(CNP0360259);PubChem:(1712580);SuperNatural:(SN00051707);ZINC bio:(ZINC02023914)	3153922	406.15028	692.0550000000001	8316_sirius_8865	8865
-9379	1	1	3	3	0.06910323212981374	-56.90504390401442	0.9999999999999999	138.72497456888885	C15H22O	[M - H2O + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	201.16415	755.260625	9441_sirius_10096	10096
-9380	1	1	1	1	0.06908350017108046	-303.4461183416171	0.993969849246231	7.787994099176091	C21H29NO3	[M + Na]+	PENRTVGKXJUUEK	InChI=1S/C21H29NO3/c23-20(25-18-15-22-13-9-16(18)10-14-22)19(17-7-3-1-4-8-17)21(24)11-5-2-6-12-21/h1,3-4,7-8,16,18-19,24H,2,5-6,9-15H2	3-Quinuclidyl (1-hydroxycyclohexyl)phenylacetate	C1CCC(CC1)(C(C2=CC=CC=C2)C(=O)OC3CN4CCC3CC4)O	3.9000001	3063723	PubChem:(3063723);PubChem class - safety and toxic	67108866	366.20429	771.899375	9631_sirius_10300	10300
-9381	1	1	1	1	0.06907866742055851	-125.63658501650103	0.9939698492462312	10.828740481490918	C21H22O6	[M + Na]+	IYBDDRJHJMFFBB	InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3	Bursehernin	COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC	3.79999995	94504;10883326;13916162;15941633;24970520	SuperNatural:(SN00020077 SN00020079 SN00013834 SN00020078);ZINC bio:(ZINC06018627 ZINC13380180 ZINC13380181 ZINC13380182);additional;MeSH:(94504);Plantcyc:(CPD-17599);PubMed;COCONUT:(CNP0182330);KNApSAcK:(36847);Natural Products:(UNPD23818 UNPD87160 UNPD45375);PubChem:(94504 10883326 13916162 15941633 24970520);CHEBI:(90893);PubChem class - bio and metabolites;KEGG:(C21183);Training Set;Biocyc:(CPD-17599)	20638070	393.13118	629.2340624999999	7024_sirius_7429	7429
-9382	1	1	1	1	0.06906417657121859	-334.9389372764128	0.9999999999999999	70.3140015989329	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36404	884.6857836914062	11015_sirius_11797	11797
-9383	1	1	1	1	0.06899822919624514	-626.756911955088	0.0	55.904995286285065	C49H70N2O6	[M + H]+	JXGFNBDDZQLXKE	InChI=1S/C49H70N2O6/c1-33(43-27-35-10-7-11-36(25-35)28-47(3,21-24-57-5)51-30-37-12-8-13-39(43)26-37)9-6-14-41(32-54)42-17-19-49(46(42)55)45-38(18-23-52)15-16-40(44(45)34(2)31-53)29-48(49,56)20-22-50-4/h6-7,9-11,14-16,25-26,31,38-40,42-43,45-46,50-52,54-56H,1,8,12-13,17-24,27-30,32H2,2-5H3	null	CC(=C1C2CC(C3(C1C(C=C2)CCO)CCC(C3O)C(=CC=CC(=C)C4CC5=CC(=CC=C5)CC(NCC6=CC4CCC6)(C)CCOC)CO)(CCNC)O)C=O	6.97297192	""	COCONUT:(CNP0096114 CNP0138174);SuperNatural:(SN00169757)	3145728	783.53089	882.97	11004_sirius_11783	11783
-9384	1	1	1	1	0.06879682338410041	-250.2451497702031	0.9939698492462312	32.914802449159495	C32H51NO3	[M + H]+	OSJWUPILPXIQLP	InChI=1S/C32H51NO3/c1-20(2)22-11-16-32(19-33-35)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(36-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h19,22-27,35H,1,9-18H2,2-8H3	[3a-(hydroxyiminomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C=NO	9.0	3301711;42648544;46397512;124904307;124904308;124904309;124904310	COCONUT:(CNP0327586);PubChem:(3301711 42648544 46397512 124904307 124904308 124904309 124904310);SuperNatural:(SN00106917 SN00112790 SN00106914 SN00112787 SN00112789 SN00106915 SN00112788 SN00106916);ZINC bio:(ZINC70669973 ZINC70669974 ZINC70669975 ZINC70669976 ZINC72330340 ZINC72330341 ZINC72330342 ZINC72330343)	3153922	498.39503	1025.8007421875	13003_sirius_14024	14024
-9385	1	4	1	3	0.06875863387097855	-450.205758669931	0.039195979899497496	7.776794402149698	C14H25NO6S	[M + H]+	JSPXSZOTOPIHQU	InChI=1S/C14H25NO6S/c1-3-4-5-6-11(17)12(7-13(18)19)22-8-10(14(20)21)15-9(2)16/h10-12,17H,3-8H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)	Nonanoic acid, 3-[[(2R)-2-(acetylamino)-2-carboxyethyl]thio]-4-hydroxy-	CCCCCC(C(CC(=O)O)SCC(C(=O)O)NC(=O)C)O	1.10000002	71358143;78062578	COCONUT:(CNP0143812);Natural Products:(UNPD187733);PubChem:(71358143 78062578);SuperNatural:(SN00389962)	3178498	336.14764	662.9100000000001	7638_sirius_8097	8097
-9386	1	1	1	1	0.06874338753781271	-548.8035070597007	0.9999999999999999	77.76419083925762	C24H38N2O3	[M + H]+	ORPHMWVSMAONSS	InChI=1S/C24H38N2O3/c1-5-12-29-23-15-17(2)21-7-6-20(16-22(21)19(23)4)18(3)24(27)25-8-9-26-10-13-28-14-11-26/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)	(2S)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-morpholin-4-ylethyl)propanamide	CCCOC1=C(C2=C(CCC(C2)C(C)C(=O)NCCN3CCOCC3)C(=C1)C)C	4.0999999	7135455;7135456	COCONUT:(CNP0092815);PubChem:(7135455 7135456);SuperNatural:(SN00026813);ZINC bio:(ZINC20504649)	3153922	403.29592	787.8679022216797	9839_sirius_10533	10533
-9387	1	1	1	1	0.06859003867124443	-548.6366526331539	0.9989949748743717	49.75744779739556	C32H38N2O6	[M + H]+	JPRFFONVXMBNRP	InChI=1S/C32H38N2O6/c1-20(29-27(35)17-32(2,3)18-28(29)36)33-16-10-9-15-26(30(37)38)34(4)31(39)40-19-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-8,11-14,25-26,35H,9-10,15-19H2,1-4H3,(H,37,38)	null	CC(=NCCCCC(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O	4.80000019	137180668	PubChem:(137180668);COCONUT:(CNP0065355)	2097154	547.28075	524.6160156249999	4945_sirius_5154	5154
-9388	1	1	1	1	0.0685229913152085	-27.153382675190898	0.9919597989949749	38.78422243569503	C17H14O6	[M + H]+	KZBAXKKOXPLOBX	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3	Ambap15486-33-6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O	2.60923505	5378823	SuperNatural:(SN00285151);ZINC bio:(ZINC05733531);Plantcyc:(CPD-14951);PubMed;NORMAN:(NS00025030);COCONUT:(CNP0240511);KNApSAcK:(4571);Natural Products:(UNPD39384);PubChem:(5378823);PubChem class - bio and metabolites;Biocyc:(CPD-14951);KEGG Mine	8610293842	315.08669	604.5104296874999	6493_sirius_6849	6849
-9389	1	1	1	1	0.06847112734043334	-596.3522881521347	0.9999999999999999	27.046267837084436	C35H45N3O7	[M + H]+	LYDDGOUBWKAVSW	InChI=1S/C35H44N3O7/c1-3-6-22(20-39)7-4-9-28(41)33(44)29(42)11-10-23-17-27(32(43)30(18-23)45-2)31-25-13-16-38-34(36)26(25)12-14-35(31,21-40)19-24-8-5-15-37-24/h5,8,12-18,22,31,33,39-40,43-44H,3-4,6-7,9-11,19-21H2,1-2H3,(H2,36,38)/q-1	null	CCCC(CCCC(=O)C(C(=O)CCC1=CC(=C(C(=C1)OC)O)C2C3=C(C=CC2(CC4=CC=C[N-]4)CO)C(=NC=C3)N)O)CO	0.0	""	COCONUT:(CNP0358617)	2097152	620.33359	711.2525	8717_sirius_9298	9298
-9390	1	1	1	1	0.06839683420439305	-361.7144899003412	0.9999999999999999	67.64795260464705	C21H27NO4	[M + H]+	JPKXGULMKBDHIK	InChI=1S/C21H27NO4/c1-15(22-21(23)12-16-8-6-5-7-9-16)10-11-17-13-19(25-3)20(26-4)14-18(17)24-2/h5-9,13-15H,10-12H2,1-4H3,(H,22,23)	Oprea1_148734	CC(CCC1=CC(=C(C=C1OC)OC)OC)NC(=O)CC2=CC=CC=C2	3.79999995	1779107;1779108;3833776	COCONUT:(CNP0363824);PubChem:(1779107 1779108 3833776);SuperNatural:(SN00059206 SN00059207);PubMed;ZINC bio:(ZINC02124388 ZINC02124389)	3153986	358.20136	622.6753100585937	6860_sirius_7252	7252
-9391	1	1	1	1	0.06819005374344886	-215.43666029397423	0.9999999999999999	137.30082670984658	C19H23NO4	[M + H]+	JNQHDEHVHXLCAL	InChI=1S/C19H23NO4/c1-14(2)12-23-17-5-4-6-18(11-17)24-13-19(21)20-15-7-9-16(22-3)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,20,21)	Oprea1_241802	CC(C)COC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)OC	3.92457771	2337633	PubChem:(2337633);CHEBI:(82641)	34	330.17058	650.415	7488_sirius_7940	7940
-9392	1	1	1	1	0.06812789479610996	-547.1959267151467	0.9999999999999999	53.341393700425016	C34H45N3O6	[M + H]+	UMDPEYUMRGATNV	InChI=1S/C34H45N3O6/c1-43-30-18-23(12-13-29(40)34(42)28(39)11-5-9-22-7-3-2-4-8-22)17-27(33(30)41)32(24-14-16-37-31(35)20-24)25(21-38)19-26-10-6-15-36-26/h6,10,14-18,20,22,25,32,34,36,38,41-42H,2-5,7-9,11-13,19,21H2,1H3,(H2,35,37)/p+1	null	COC1=CC(=CC(=C1O)C(C2=CC(=[NH+]C=C2)N)C(CC3=CC=CN3)CO)CCC(=O)C(C(=O)CCCC4CCCCC4)O	0.0	""	COCONUT:(CNP0421997)	2097152	592.33892	661.8262500000001	7620_sirius_8075	8075
-9393	1	1	1	3	0.06802020008302939	-429.7916224313312	0.026130653266331662	82.51537075670169	C30H48N2O3	[M + H]+	AWUQVZWPKFFNNP	InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3	null	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC(=C(C=C2)OCCN(CC)CC)O	6.83934641	""	COCONUT:(CNP0311420);Natural Products:(UNPD695);SuperNatural:(SN00300780)	3178496	485.37368	955.9925000000001	12133_sirius_13035	13035
-9394	1	2	1	4	0.06794250127104197	-416.7787740456018	0.2733668341708543	45.63046856837107	C15H16N2O6S	[M + K]+	YHTGWVOFCIZXRK	InChI=1S/C15H16N2O6S/c1-17-11(15(18)21-2)4-6-14(17)24(19,20)16-8-10-3-5-12-13(7-10)23-9-22-12/h3-7,16H,8-9H2,1-2H3	Oprea1_367223	CN1C(=CC=C1S(=O)(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)OC	1.5	2810185	PubChem:(2810185);NORMAN:(NS00016738)	262146	391.03588	436.66499999999996	3676_sirius_3794	3794
-9395	1	1	1	1	0.06782281475560599	-220.15988583996395	0.9989949748743717	12.378804683202087	C16H19NO4	[M + Na]+	GVKMKQDOXARLPO	InChI=1S/C16H19NO4/c1-3-20-14(18)16(11-8-12-17,15(19)21-4-2)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11H2,1-2H3	null	CCOC(=O)C(CCC#N)(C1=CC=CC=C1)C(=O)OCC	2.4000001	10017046	COCONUT:(CNP0066869);PubChem:(10017046);ZINC bio:(ZINC44126089)	2105346	312.12111	585.4221789550782	6118_sirius_6450	6450
-9396	1	1	1	1	0.06775010662086389	-348.5405573363683	0.9999999999999999	96.61961140061025	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36385	955.1474169921876	12118_sirius_13019	13019
-9397	1	4	1	1	0.0677238399757502	-431.69934607539915	0.9999999999999999	26.737666614724823	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.3281	717.4625000000001	8865_sirius_9460	9460
-9398	1	1	3	3	0.06769498029458122	-62.00119889527071	0.9999999999999999	194.54936390271342	C15H22O	[M - H2O + H]+	KOBSLTSXWKEUCB	InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3	null	CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C	3.20000005	50922710;75582266	COCONUT:(CNP0179091);HMDB:(38201);Natural Products:(UNPD129909);PubChem:(50922710 75582266);SuperNatural:(SN00269674);PubChem class - bio and metabolites	19955722	201.16424	643.18875	7334_sirius_7780	7780
-9399	1	1	1	1	0.06763791168213691	-532.5462828225903	0.0	87.96249268452246	C12H14N2O5S2	[M + Na]+	DMBQAWFAYIHLSZ	InChI=1S/C12H14N2O5S2/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-20-21(17,18)19/h1-4,13H,5-8H2,(H,17,18,19)	1,3-dioxo-2-[2-(2-sulfosulfanylethylamino)ethyl]isoindole	C1=CC=C2C(=C1)C(=O)N(C2=O)CCNCCSS(=O)(=O)O	-0.231964663	208215	PubChem:(208215);PubChem class - safety and toxic	67108866	353.02511	323.036875	2375_sirius_2444	2444
-9400	1	1	1	1	0.06758311803019489	-342.3390916357424	0.9999999999999999	71.5183342543072	C32H48N2O2	[M + H]+	IVODSFSWEHIWMB	InChI=1S/C32H48N2O2/c35-31(33(27-16-5-1-6-17-27)28-18-7-2-8-19-28)25-14-13-15-26(24-25)32(36)34(29-20-9-3-10-21-29)30-22-11-4-12-23-30/h13-15,24,27-30H,1-12,16-23H2	1,3-Benzenedicarboxamide, N,N,N'',N''-tetracyclohexyl-	C1CCC(CC1)N(C2CCCCC2)C(=O)C3=CC(=CC=C3)C(=O)N(C4CCCCC4)C5CCCCC5	8.10000038	4152020	PubChem:(4152020);PubChem class - safety and toxic	67108866	493.37963	962.8775	12235_sirius_13150	13150
-9401	1	1	1	1	0.06752510438433033	-465.3619069794596	0.9989949748743717	57.210357111995904	C27H33NO6	[M + H]+	BTOAVXHUFAVBMQ	InChI=1S/C27H33NO6/c1-4-6-7-8-9-12-22(29)24-21-16-18-15-19(11-5-2)28(14-10-13-23(30)31)17-20(18)25(32)27(21,3)34-26(24)33/h5,11,15-17H,4,6-10,12-14H2,1-3H3,(H,30,31)	null	CCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)CCCC(=O)O)C=CC	4.30000019	75528769	PubChem:(75528769);COCONUT:(CNP0086782)	2097154	468.23864	626.5	6978_sirius_7383	7383
-9402	1	1	1	1	0.06744921144903111	-745.8548040166439	0.0035175879396984935	69.45888176018241	C35H40N4O3	[M + H]+	HLAQOSKRDJCTPZ	InChI=1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12-14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3	Bonafousine	CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CCC7C8=C(CCN7)C9=CC=CC=C9N68)O)C(=O)OC	4.9000001	441994;5088036;21598362	COCONUT:(CNP0166849);KNApSAcK:(25777);Natural Products:(UNPD192049);PubChem:(441994 5088036 21598362);CHEBI:(3149);KEGG:(C09050)	2130226	565.31685	973.8499999999999	12391_sirius_13321	13321
-9403	1	1	1	3	0.06736752693478326	-368.564848211099	0.9155778894472362	17.03671144506677	C26H37N3O3	[M + H]+	ALIKHWUSVOHAJN	InChI=1S/C26H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-26(30)28-24-18-17-22(25(21-24)29(31)32)20-23-15-13-14-19-27-23/h13-15,17-19,21H,2-12,16,20H2,1H3,(H,28,30)	alpha-(p-Myristylamino-o-nitrobenzyl)pyridine	CCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]	8.10000038	3047327	PubChem:(3047327);PubChem class - safety and toxic	67108866	440.29087	831.5875000000001	10323_sirius_11059	11059
-9404	1	1	1	1	0.06728713978099277	-513.1900572490979	0.9984924623115577	67.47672568854361	C36H44N2O6	[M + H]+	ZKSRORMIRIVKFD	InChI=1S/C36H44N2O6/c1-31(2)33(5)13-15-35(31,19-27(33)39)29(41)37-23-11-9-21(17-25(23)43-7)22-10-12-24(26(18-22)44-8)38-30(42)36-16-14-34(6,28(40)20-36)32(36,3)4/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,37,41)(H,38,42)	N,N''-(3,3''-dimethoxybiphenyl-4,4''-diyl)bis(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide)	CC1(C2(CCC1(CC2=O)C(=O)NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NC(=O)C56CCC(C5(C)C)(C(=O)C6)C)OC)OC)C)C	4.5	3834551;9542086;9542087;98136420;98136423;99723406;98368572;98368573;98368574	COCONUT:(CNP0375872);PubChem:(3834551 9542086 9542087 98136420 98136423 99723406 98368572 98368573 98368574);SuperNatural:(SN00077245 SN00077244);ZINC bio:(ZINC08440135 ZINC08440136)	3153922	601.32765	709.53	8638_sirius_9210	9210
-9405	1	1	1	1	0.0672823895196485	-171.9646087932373	0.9999999999999999	62.14804427761337	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05501	401.6175	3349_sirius_3459	3459
-9406	1	1	1	1	0.06721400033735124	-324.42292873894485	0.9999999999999999	83.56618252847095	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36378	917.2616098022461	11490_sirius_12321	12321
-9407	1	1	1	1	0.0672081776886966	-297.84954007184797	0.9120603015075379	6.207977718416997	C17H21NO5	[M + K]+	TZNBTMCEMLXYEM	InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3	Boc-L-Pyroglutamic acid benzyl ester	CC(C)(C)OC(=O)N1C(CCC1=O)C(=O)OCC2=CC=CC=C2	2.4000001	820870;8027482;13893414	PubChem class - safety and toxic;PubChem:(820870 8027482 13893414);ZINC bio:(ZINC00337436 ZINC06658294)	67117058	358.1054	551.5964453125	5497_sirius_5758	5758
-9408	1	1	1	1	0.06695955784886512	-584.5879686274159	0.9999999999999999	24.336525525013847	C37H57NO2	[M + H]+	JTLNJQPPHCEOEJ	InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3	null	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)OC)N)C)C)C)C)C)C	12.1000004	90658102	PubChem:(90658102);PubMed;Biocyc:(CPD-15194);PubChem class - bio and metabolites	16779330	548.447	863.3913463960193	10754_sirius_11523	11523
-9409	1	1	1	1	0.06687792924731763	-199.8137322924834	0.9999999999999999	49.146278746128345	C12H8O3	[M + H]+	IVUMRIXSXVKOMB	InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3	8-Methylpsoralen	CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	2.70000005	119073	COCONUT:(CNP0080247);MeSH:(119073);PubChem:(119073);PubMed;KEGG Mine	8592031814	201.0549	607.1123821464087	6548_sirius_6910	6910
-9410	1	4	1	4	0.06680873811128725	-228.96535603641226	0.47437185929648246	49.65875675331028	C13H22N2O3	[M + Na]+	LVUIATJGXHHHEV	InChI=1S/C13H22N2O3/c1-5-8-9(4)13(6-2)10(16)14-12(18)15(7-3)11(13)17/h9H,5-8H2,1-4H3,(H,14,16,18)	1,5-Diethyl-5-(1-methylbutyl)barbituric acid	CCCC(C)C1(C(=O)NC(=O)N(C1=O)CC)CC	2.05063248	42473	PubChem:(42473);PubChem class - safety and toxic	67108866	277.15254	524.43875	4938_sirius_5146	5146
-9411	1	1	1	1	0.06663197567507748	-308.595510482756	0.9999999999999999	38.496376894954665	C27H49NO	[M + H]+	UGKINPHECAPVGU	InChI=1S/C27H49NO/c1-3-5-7-9-11-13-15-19-23-28(25-26-21-17-18-22-27(26)29)24-20-16-14-12-10-8-6-4-2/h17-18,21-22,29H,3-16,19-20,23-25H2,1-2H3	2-[(didecylamino)methyl]phenol	CCCCCCCCCCN(CCCCCCCCCC)CC1=CC=CC=C1O	10.3999996	3047162	PubChem:(3047162);PubChem class - safety and toxic	67108866	404.38962	1005.3736889648437	12816_sirius_13824	13824
-9412	1	1	1	1	0.0665093893087945	-160.72255311087366	0.9999999999999999	119.34095441755412	C22H32O11	[M - H2O + H]+	DKDROENXDOYZAS	InChI=1S/C22H32O11/c1-2-3-4-5-6-7-8-9-10-30-22-20(18(28)16(26)14(12-24)32-22)33-21-19(29)17(27)15(25)13(11-23)31-21/h2-3,13-29H,8-12H2,1H3	null	CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	-1.20000005	102316631	COCONUT:(CNP0339139);Natural Products:(UNPD50036);PubChem:(102316631)	2129922	455.19189	307.14625	2177_sirius_2234	2234
-9413	1	1	1	1	0.06649760644925531	-287.70147941788025	0.9999999999999999	98.72797197373168	C37H55NO8	[M + H]+	WLTUZUAMTIPVOS	InChI=1S/C37H54NO8/c1-21-24-18-22-8-6-11-36(35(4,42)31(40)29(21)46-30(24)32(41)38-22)14-15-37(43)26-20-28(39)27-19-23(45-17-7-16-44-5)9-12-33(27,2)25(26)10-13-34(36,37)3/h20-25,27,29-32,38,40,42-43H,7-10,12-19H2,1-5H3/q-1/p+1	null	CC1C2CC3CC#CC4(CCC5(C4(CCC6C5=CC(=O)C7C6(CCC(C7)OCCCOC)C)C)O)C(C(C1OC2C([NH2+]3)[O-])O)(C)O	0.0	""	COCONUT:(CNP0180556)	2097152	642.40143	892.910625	11128_sirius_11915	11915
-9414	1	1	1	1	0.06645176946303603	-442.950780785732	0.9999999999999999	73.67630269428801	C30H41NO4	[M + H]+	KIIPWXWTCHRTLY	InChI=1S/C30H41NO4/c1-17-11-22-21(29(3,4)15-18(2)30(22,5)6)13-20(17)24(32)14-23-26-19(9-10-31(23)7)12-25-27(28(26)33-8)35-16-34-25/h11-13,18,23-24,32H,9-10,14-16H2,1-8H3	1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanol	CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(CC3C4=C(C5=C(C=C4CCN3C)OCO5)OC)O)C)(C)C	6.5999999	1745354;5252890;6567712;6567713;51449178;95796263;98367868	COCONUT:(CNP0130228 CNP0326406);PubChem:(1745354 5252890 6567712 6567713 51449178 95796263 98367868);SuperNatural:(SN00083291 SN00083289 SN00051838 SN00083290 SN00112826 SN00099441);ZINC bio:(ZINC02087357 ZINC08964506 ZINC08964507 ZINC08964508 ZINC33803336 ZINC72332786)	3153922	480.31129	949.103056640625	12003_sirius_12892	12892
-9415	1	1	1	1	0.0663941074851459	-398.9821789444879	0.9999999999999999	102.62863817033133	C31H34N2O7	[M + H]+	GLEQLVVZSFGUJA	InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)	dibenzyl 2-[4-(phenylmethoxycarbonylamino)butanoylamino]pentanedioate	C1=CC=C(C=C1)COC(=O)CCC(C(=O)OCC2=CC=CC=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3	4.19999981	5146987;15166742	COCONUT:(CNP0105704);PubChem:(5146987 15166742);SuperNatural:(SN00103864);ZINC bio:(ZINC59061181)	3153922	547.24436	580.653222465515	5960_sirius_6270	6270
-9416	1	5	1	7	0.06638288180217997	-417.739823285883	0.5256281407035176	12.886399239558088	C29H48N2O3	[M + H]+	LQBHXRUVFBZZNM	InChI=1S/C29H48N2O3/c1-17(2)16-26(33)31-25-13-15-29(6)23-12-14-28(5)21(18(3)30-7)10-11-22(28)20(23)8-9-24(29)27(25)34-19(4)32/h16,18,20-25,27,30H,8-15H2,1-7H3,(H,31,33)	null	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C)NC(=O)C=C(C)C)C)C)NC	6.30000019	44587282	COCONUT:(CNP0275207);Natural Products:(UNPD169281);PubChem:(44587282);SuperNatural:(SN00396681);PubMed	3178562	473.37428	926.19875	11643_sirius_12494	12494
-9417	1	1	1	1	0.06633946389660475	-150.6609840720178	0.9999999999999999	80.24127102412982	C24H41NO	[M + H]+	MAMOVOLEJFMGEH	InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)	null	CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	8.89999962	86237120	COCONUT:(CNP0400564);Natural Products:(UNPD215669);PubChem:(86237120)	2129922	360.32628	1022.2423181438446	12950_sirius_13967	13967
-9418	1	1	1	1	0.06633270468692819	-503.7724283185132	0.9994974874371858	40.923053937716396	C35H52N2O5	[M + H]+	DQWPALMRTKSBCK	InChI=1S/C35H52N2O5/c1-21(32(2,3)11-13-37-14-12-36-20-37)15-28(38)23-8-6-7-22-16-25-26(35(42)10-9-24(23)34(22,35)5)17-29(39)27-18-30(40)31(41)19-33(25,27)4/h12,14,17,20,22-25,27-28,30-31,38,40-42H,1,6-11,13,15-16,18-19H2,2-5H3	null	CC12CC(C(CC1C(=O)C=C3C2CC4CCCC(C5C4(C3(CC5)O)C)C(CC(=C)C(C)(C)CCN6C=CN=C6)O)O)O	4.90658951	""	COCONUT:(CNP0418663)	2097152	581.39613	965.1634374999999	12263_sirius_13179	13179
-9419	1	2	1	2	0.06619619013998394	-195.1830368140073	0.2040201005025126	56.55021638995103	C9H13NO8	[M + Na]+	VCVKIIDXVWEWSZ	InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)	n,n-bis(carboxymethyl)glutamic acid	C(CC(=O)O)C(C(=O)O)N(CC(=O)O)CC(=O)O	-3.29999995	100909;18711581;58798186;87073731	NORMAN:(NS00019914);MeSH:(100909 18711581);PubChem class - safety and toxic;PubChem:(100909 18711581 58798186 87073731);PubMed	67371078	286.05389	65.67791015625	271_sirius_279	279
-9420	1	1	1	1	0.06605975145456354	-212.51028099500874	0.9999999999999999	23.819437944763987	C15H17NO3	[M + Na]+	GBTFLQPUSKDFPL	InChI=1S/C15H17NO3/c1-11-8-14(18-2)6-7-15(11)19-10-13-5-3-4-12(9-17)16-13/h3-8,17H,9-10H2,1-2H3	null	CC1=C(C=CC(=C1)OC)OCC2=CC=CC(=N2)CO	1.79999995	137349432	PubChem:(137349432);PubChem class - bio and metabolites	16777218	282.11072	548.5170068740845	5451_sirius_5706	5706
-9421	1	1	1	1	0.06594103903815182	-167.17358912212288	0.9999999999999999	34.58813949552189	C21H43NO	[M + H]+	VUCQXFUUUZFINQ	InChI=1S/C21H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22(23)20-17-15-18-21-22/h2-21H2,1H3	1-Hexadecylpyridine N-oxide	CCCCCCCCCCCCCCCC[N+]1(CCCCC1)[O-]	8.30000019	100369	MeSH:(100369);PubChem:(100369);PubMed	70	326.34246	1022.8171875	12965_sirius_13983	13983
-9422	1	1	1	1	0.06588744669424824	-410.5247698041726	0.992964824120603	11.360251049826902	C27H43N3O3	[M + H]+	NGFCHJFFQQLJLA	InChI=1S/C27H43N3O3/c1-17(25(33)29-16-19-9-7-8-14-28-19)20-10-12-27(6)13-11-21(18(2)23(27)24(20)32)30-22(31)15-26(3,4)5/h7-9,14,17-18,20-21,23-24,32H,10-13,15-16H2,1-6H3,(H,29,33)(H,30,31)	null	CC1C(CCC2(C1C(C(CC2)C(C)C(=O)NCC3=CC=CC=N3)O)C)NC(=O)CC(C)(C)C	4.0	28962639;28962640;45361424	COCONUT:(CNP0065516);PubChem:(28962639 28962640 45361424);SuperNatural:(SN00025801 SN00025802);ZINC bio:(ZINC20466408 ZINC20466410)	3153922	458.33846	925.9775	11639_sirius_12490	12490
-9423	1	1	2	2	0.06585063987783105	-81.83910190912941	0.9999999999999999	177.5186875086894	C15H20O5	[M - H2O + H]+	SCDDMRZFVFJIRF	InChI=1S/C15H20O5/c1-7-4-11-13(8(2)14(18)19-11)10(17)6-15(3)12(20-15)5-9(7)16/h4,9-13,16-17H,2,5-6H2,1,3H3	null	CC1=CC2C(C(CC3(C(O3)CC1O)C)O)C(=C)C(=O)O2	0.934641361	""	COCONUT:(CNP0306494);Natural Products:(UNPD70226);SuperNatural:(SN00257153);KEGG Mine	8593113088	263.12783	311.28796875	2227_sirius_2285	2285
-9424	1	1	1	1	0.06583250341380698	-308.57133640584635	0.9994974874371859	63.33518914357508	C12H8N4O3S	[M + H]+	DVLIXQJJTQVJSO	InChI=1S/C12H8N4O3S/c1-7-10(14-16-20-7)12(17)19-9-5-3-2-4-8(9)11-15-13-6-18-11/h2-6H,1H3	Maybridge4_003915	CC1=C(N=NS1)C(=O)OC2=CC=CC=C2C3=NN=CO3	2.0999999	2740868	NORMAN:(NS00016817);PubChem:(2740868);PubMed	262210	289.04014	438.85273437499995	3735_sirius_3855	3855
-9425	1	1	1	1	0.06571575785291124	-599.3349087631399	0.9999999999999999	82.25449126187056	C40H46N2O7	[M + H]+	JWKKOPFFIUBLLQ	InChI=1S/C40H46N2O7/c1-41-14-13-24-17-35(45-5)37(21-27(24)31(41)15-23-9-11-26(43-3)12-10-23)49-39-30-19-33-28-20-36(46-6)34(44-4)18-25(28)16-32(42(33)2)29(30)22-38(47-7)40(39)48-8/h9-12,17-18,20-22,31-33H,13-16,19H2,1-8H3	null	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C5CC6C7=CC(=C(C=C7CC(C5=CC(=C4OC)OC)N6C)OC)OC)OC	6.5999999	15226375;10484567;101670246	COCONUT:(CNP0272308);KNApSAcK:(28343);Natural Products:(UNPD18570 UNPD166243);PubChem:(15226375 10484567 101670246);SuperNatural:(SN00286285 SN00364728)	3178514	667.33851	862.3299999999999	10736_sirius_11503	11503
-9426	1	1	1	1	0.06568915673928503	-385.5284490639324	0.9999999999999999	94.8662245851972	C24H35NO6	[M + H]+	LSBVKORITUHVTC	InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)	2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]-N-propan-2-ylacetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC(C)C)OC)C(=O)O1	4.19999981	4964692;7094847	COCONUT:(CNP0325071);PubChem:(4964692 7094847);SuperNatural:(SN00073221);PubMed;ZINC bio:(ZINC04085279)	3153986	434.25454	626.96859375	6994_sirius_7399	7399
-9427	1	1	1	1	0.06555110763058457	-150.15184376660963	0.9999999999999999	23.817488467312412	C23H30O8	[M + Na]+	CEJIPXOCYAJTPZ	InChI=1S/C23H30O8/c1-22(25)10-12-8-14(24)18(28-4)20(30-6)16(12)17-13(11-23(22,2)26)9-15(27-3)19(29-5)21(17)31-7/h8-9,24-26H,10-11H2,1-7H3	null	CC1(CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)O)O	2.5	9845776;10410661	PubChem:(9845776 10410661);COCONUT:(CNP0321192)	2097154	457.18397	547.9087499999999	5428_sirius_5678	5678
-9428	1	1	1	1	0.0654501013010546	-698.2554124052225	0.9999999999999999	38.10386749794791	C35H43N3O6	[M + H]+	RMBGORDEXAOOPL	InChI=1S/C35H43N3O6/c1-8-21(2)32(35(41)38(4)20-23-12-10-9-11-13-23)37-28-17-15-25-26(19-29(28)40)27(36-22(3)39)16-14-24-18-30(42-5)33(43-6)34(44-7)31(24)25/h9-13,15,17-19,21,27,32H,8,14,16,20H2,1-7H3,(H,36,39)(H,37,40)	null	CCC(C)C(C(=O)N(C)CC1=CC=CC=C1)NC2=CC=C3C(=CC2=O)C(CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)C	5.0376749	75491783	PubChem:(75491783);COCONUT:(CNP0380963)	2097154	602.32356	652.08921875	7517_sirius_7971	7971
-9429	1	1	1	1	0.06539762752887544	-421.8518251903374	0.9999999999999999	85.14341327884708	C34H42N2O4	[M + H]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	543.32243	843.1077343750001	10453_sirius_11196	11196
-9430	1	1	1	1	0.06539125612028521	-627.149887358232	0.9999999999999999	73.7002561047334	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39084	902.9200000000001	11278_sirius_12086	12086
-9431	1	1	1	2	0.0653891892552471	-437.86410915353804	0.950251256281407	66.93593705109505	C17H19Cl2N3O4	[M + H]+	OCYVXRLSHHMJIN	InChI=1S/C17H19Cl2N3O4/c18-10-7-22-13(24)6-11(9-4-2-1-3-5-9)20-16(25)12(8-23)21-17(26)15(22)14(10)19/h1-5,10-12,14-15,23H,6-8H2,(H,20,25)(H,21,26)	null	C1C(NC(=O)C(NC(=O)C2C(C(CN2C1=O)Cl)Cl)CO)C3=CC=CC=C3	0.699999988	102599562	PubChem:(102599562);COCONUT:(CNP0228348)	2097154	400.08416	613.77	6677_sirius_7051	7051
-9432	1	1	1	1	0.06537730484649767	-203.81078601578972	0.9999999999999999	94.38357437814955	C4H6N2O3S	[M + K]+	LGLMHMRNPVACGS	InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)	N-Nitrosothioproline	C1C(N(CS1)N=O)C(=O)O	0.300000012	104890;128827;45082454	COCONUT:(CNP0192082);HMDB:(40192);PubChem:(104890 128827 45082454);PubChem class - bio and metabolites;MeSH:(104890 128827);PubMed	18874446	200.97234	69.35767978668213	342_sirius_350	350
-9433	1	1	1	1	0.06537650183351855	-150.32448326855368	0.9999999999999999	16.992677435561124	C22H28O7	[M + Na]+	YCCPYTPBHUIHGW	InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3	(2S,5S)-2,5-bis(3,4,5-trimethoxyphenyl)oxolane	COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC	3.5	115216;6917920;10408929;23256655;44299770	MeSH:(115216 10408929);PubChem:(115216 6917920 10408929 23256655 44299770);PubMed	70	427.17297	388.42025390624997	3196_sirius_3289	3289
-9434	1	1	1	2	0.06531960095507462	-162.55674842863033	0.1613065326633166	41.18125198685124	C20H33NO	[M + Na]+	TUOUAZDJHYHIRF	InChI=1S/C20H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h4-7,9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)	null	CC=CC=CCC=CCCCCCC=CC(=O)NCC(C)C	6.0999999	44140283;74932722	COCONUT:(CNP0180805);Natural Products:(UNPD172348);PubChem:(44140283 74932722);SuperNatural:(SN00293132);PubMed	3178562	326.24608	900.9433325195312	11258_sirius_12062	12062
-9435	1	1	1	1	0.06530250349114396	-300.29489003777553	0.0	58.44567063432904	C11H18N4O4	[M + Na]+	GAZGHCHCYRSPIV	InChI=1S/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3	1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol	CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-]	0.174905509	11644726;92044393;102486242	MeSH:(11644726);PubChem:(11644726 92044393 102486242);PubMed;PubChem class - drug	33554502	293.12158	464.39031250000005	4075_sirius_4217	4217
-9436	1	1	1	1	0.0652468958977748	-62.79809942646923	0.9999999999999999	198.20610336045104	C15H24O2	[M - H2O + H]+	YYCODSJFNVTWKN	InChI=1S/C15H24O2/c1-9-5-11(16)6-10(2)14(17)7-13-12(9)8-15(13,3)4/h6,11-14,16-17H,1,5,7-8H2,2-4H3	null	CC1=CC(CC(=C)C2CC(C2CC1O)(C)C)O	2.0	15431311;139587880	COCONUT:(CNP0117336);Natural Products:(UNPD22848);PubChem:(15431311 139587880)	2129922	219.17474	641.1359375	7280_sirius_7718	7718
-9437	1	1	1	1	0.06517088102325752	-556.150228383564	0.9999999999999999	63.58406990331979	C27H40N2O3	[M + H]+	QSUJIYAZJWDEJK	InChI=1S/C27H40N2O3/c1-18(2)25-14-22(15-26(30)28-16-20-9-11-24(32-4)12-10-20)19(3)13-23(25)17-29-27(31)21-7-5-6-8-21/h9-13,18,21-23,25H,5-8,14-17H2,1-4H3,(H,28,30)(H,29,31)	null	CC1=CC(C(CC1CC(=O)NCC2=CC=C(C=C2)OC)C(C)C)CNC(=O)C3CCCC3	4.5999999	38027871	COCONUT:(CNP0211676);PubChem:(38027871);SuperNatural:(SN00027746);ZINC bio:(ZINC30880713)	3153922	441.31191	864.3087499999999	10765_sirius_11534	11534
-9438	1	1	1	1	0.06510114878029863	-225.37453495327304	0.9999999999999999	187.17963484187013	C21H37NO2	[M + H]+	CYTBXDOJKXVHPC	InChI=1S/C21H37NO2/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(22-11-12-23)21(17,2)10-8-18(16)20/h14-19,22-24H,3-13H2,1-2H3	17-[(2-hydroxyethyl)amino]androstan-3-ol	CC12CCC(CC1CCC3C2CCC4(C3CCC4NCCO)C)O	3.8592	1795354;1795355;3739920;14015528;11874021;11874022;11874023;11874024;11874025;11874026;11874027;11874028;16397313;99569126;99569127;99569128;124867330;124867331;124898409;124898411	COCONUT:(CNP0063369 CNP0363104);PubChem:(1795354 1795355 3739920 14015528 11874021 11874022 11874023 11874024 11874025 11874026 11874027 11874028 16397313 99569126 99569127 99569128 124867330 124867331 124898409 124898411);SuperNatural:(SN00068930 SN00068929 SN00068928 SN00068931);ZINC bio:(ZINC04029052 ZINC04029053 ZINC04029054 ZINC04029055)	3153922	336.28993	884.20421875	11013_sirius_11795	11795
-9439	1	1	1	1	0.06507249287733718	-206.49459633725166	0.9974874371859296	20.046435550018114	C14H27NO8	[M + H]+	YGMUTOUTBXHMBA	InChI=1S/C14H27NO8/c1-2-6-3-8(17)10(18)7(15-6)5-22-14-13(21)12(20)11(19)9(4-16)23-14/h6-21H,2-5H2,1H3	null	CCC1CC(C(C(N1)COC2C(C(C(C(O2)CO)O)O)O)O)O	-2.5999999	10359695	COCONUT:(CNP0102821);Natural Products:(UNPD1245);PubChem:(10359695);SuperNatural:(SN00244650)	3178498	338.1818	158.8196875	614_sirius_628	628
-9440	1	3	1	6	0.06506225705920417	-833.2295767284891	0.12160804020100503	29.909848972517235	C21H29N5O10	[M + Na]+	ZBQJUUDIPOFIAD	InChI=1S/C21H29N5O10/c1-7-15(36-20-14(31)12(29)16(32-2)9(6-27)35-20)11(28)13(30)19(34-7)26-21-24-17-10(18(25-21)33-3)8(4-22)5-23-17/h5,7,9,11-16,19-20,27-31H,6H2,1-3H3,(H2,23,24,25,26)	Dapiramicin	CC1C(C(C(C(O1)NC2=NC3=C(C(=CN3)C#N)C(=N2)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)O	-2.20000005	5489126	COCONUT:(CNP0329430);KNApSAcK:(18536);Natural Products:(UNPD93532);PubChem:(5489126);MeSH:(5489126);PubChem class - safety and toxic;PubMed	69238870	534.18006	298.16	2018_sirius_2071	2071
-9441	1	1	1	1	0.06493396264262284	-546.5366273544458	0.9999999999999999	91.36280868751354	C34H50N2O2	[M + H]+	RSVYNBKMYRAROU	InChI=1S/C34H50N2O2/c1-23(36(6)7)27-18-20-34(4)29-15-14-28-25(21-26(29)17-19-33(27,34)3)13-16-30(35-5)32(28,2)22-38-31(37)24-11-9-8-10-12-24/h8-12,17,21,23,27-30,35H,13-16,18-20,22H2,1-7H3	null	CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)COC(=O)C5=CC=CC=C5)NC)C)C)N(C)C	6.9000001	101533041	COCONUT:(CNP0323173);Natural Products:(UNPD84998);PubChem:(101533041);SuperNatural:(SN00234814)	3178498	519.39504	987.6868750000001	12592_sirius_13567	13567
-9442	1	1	1	2	0.06492931097720742	-746.7222312762797	0.9999999999999999	87.2899002881716	C41H48N2O8	[M - H2O + H]+	BWMIXNFPFRIESN	InChI=1S/C41H49N2O8/c1-42-17-15-28-30(22-37-41(39(28)47-7)50-24-49-37)32(42)19-25-9-12-27(13-10-25)51-35-21-26(11-14-34(35)44-4)20-33-31-23-36(45-5)40(48-8)38(46-6)29(31)16-18-43(33,2)3/h9-14,21-23,32-33H,15-20,24H2,1-8H3/q+1	9-methoxy-5-[[4-[2-methoxy-5-[(5,6,7-trimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline	CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)OC)OC)OC)OC)OCO3)OC	6.9000001	430160;20056346;96582596;96582597	PubChem:(430160 20056346 96582596 96582597);Natural Products:(UNPD124700)	32770	679.33882	816.6202368164063	10133_sirius_10853	10853
-9443	1	1	1	2	0.06492286722794903	-417.7023515846292	0.7738693467336685	105.79030017964878	C13H23N5O4	[M + H]+	QSUZCTIEYRHTJE	InChI=1S/C13H23N5O4/c1-8(2)7-9(11(20)15-4-3-10(14)19)17-13(22)18-6-5-16-12(18)21/h8-9H,3-7H2,1-2H3,(H2,14,19)(H,15,20)(H,16,21)(H,17,22)	null	CC(C)CC(C(=O)NCCC(=O)N)NC(=O)N1CCNC1=O	-0.600000024	126843298	MeSH:(126843298);PubChem:(126843298);PubMed	70	314.18161	67.29806774139404	305_sirius_313	313
-9444	1	1	1	1	0.06490905624186162	-514.8951654732865	0.21356783919597988	57.11308595468477	C21H27NO4S	[M + H]+	ZACUEUCXXPPQBU	InChI=1S/C21H27NO4S/c1-3-4-5-6-7-15-26-21(23)18-9-8-10-19(16-18)22-27(24,25)20-13-11-17(2)12-14-20/h8-14,16,22H,3-7,15H2,1-2H3	null	CCCCCCCOC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C	5.72587633	""	COCONUT:(CNP0028714);SuperNatural:(SN00142172)	3145728	390.17375	615.2285937500001	6713_sirius_7091	7091
-9445	1	1	1	1	0.06484286423353357	-587.7852778184149	0.0	54.523551804549875	C17H30N4O5S	[M + H]+	YYSSYARQJOJYIX	InChI=1S/C17H30N4O5S/c1-27-7-6-12(18)16(24)20-9-10-2-4-11(5-3-10)15(23)21-13(17(25)26)8-14(19)22/h10-13H,2-9,18H2,1H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)	4-amino-2-[[4-[[(2-amino-4-methylsulfanylbutanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-oxobutanoic acid	CSCCC(C(=O)NCC1CCC(CC1)C(=O)NC(CC(=O)N)C(=O)O)N	-3.4000001	4869714;7096844;7096845	COCONUT:(CNP0390007);PubChem:(4869714 7096844 7096845);SuperNatural:(SN00073813);ZINC bio:(ZINC04089700)	3153922	403.20256	520.0225	4856_sirius_5060	5060
-9446	1	1	1	1	0.06477600748689762	-197.05846527229312	0.9999999999999999	83.02967753754388	C23H44N2O	[M + H]+	JKUMZTQMFXFQJM	InChI=1S/C23H45N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23,2)21-22-26/h10-11,26H,3-9,12-22H2,1-2H3/q+1	null	CCCCCCCCC=CCCCCCCCC1=NCC[N+]1(C)CCO	6.5	44151863;57351461	PubChem:(44151863 57351461);NORMAN:(NS00055374)	262146	365.35166	1023.5525	12979_sirius_14000	14000
-9447	1	1	1	1	0.06472845480399676	-204.63291672226356	0.9999999999999999	30.94512309937572	C14H17NO5	[M + Na]+	ZBHHMKQJXLOKMU	InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)	null	CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)CC(=O)O	1.91680539	13456436	PubChem:(13456436);NORMAN:(NS00002715)	262146	302.10049	394.67375000000004	3271_sirius_3371	3371
-9448	1	1	1	1	0.06471579281408452	-475.3993790312336	0.0	48.73533725494262	C19H27N7O4	[M + H]+	VQNKNYBRIRSIAT	InChI=1S/C19H27N7O4/c1-12(2)23-19(30)25-8-9-26(18(29)14-10-20-6-7-21-14)15(11-25)17(28)24-13-4-3-5-22-16(13)27/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)	(3S)-3-N-[(3S)-2-oxopiperidin-3-yl]-1-N-propan-2-yl-4-(pyrazine-2-carbonyl)piperazine-1,3-dicarboxamide	CC(C)NC(=O)N1CCN(C(C1)C(=O)NC2CCCNC2=O)C(=O)C3=NC=CN=C3	-1.29999995	7682016	COCONUT:(CNP0281853);PubChem:(7682016);SuperNatural:(SN00012838);ZINC bio:(ZINC05433669)	3153922	418.22032	703.49125	8529_sirius_9097	9097
-9449	1	1	1	1	0.06458232277830776	-220.65844757820443	0.9999999999999999	129.61366737535252	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.2901	894.79640625	11159_sirius_11950	11950
-9450	1	1	1	7	0.0645575458187517	-545.5520629441633	0.4809045226130654	8.176259220400675	C35H51NO7	[M + H]+	SHTTVDQQBMSJEW	InChI=1S/C35H51NO7/c1-8-9-15-31-27(6)34(39)35(40)36-28-13-11-10-12-14-29(41-7)21-26(5)25(4)17-16-23(2)18-30(42-33(38)22-28)19-24(3)20-32(37)43-31/h9,15-17,19,22,27,29-31,34,39H,5,8,10-14,18,20-21H2,1-4,6-7H3,(H,36,40)	null	CCC=CC1C(C(C(=O)NC2=CC(=O)OC(CC(=CC=C(C(=C)CC(CCCCC2)OC)C)C)C=C(CC(=O)O1)C)O)C	5.19999981	10746112;10793660;119080538;119080540	COCONUT:(CNP0294891);Natural Products:(UNPD41417);PubChem:(10746112 10793660 119080538 119080540);SuperNatural:(SN00299048)	3178498	598.37537	897.1099999999999	11187_sirius_11979	11979
-9451	1	1	1	1	0.0645422429549339	-373.55722591605155	0.9999999999999999	49.3426465722758	C19H30N2O5	[M + H]+	PABDNQMLOPVHJL	InChI=1S/C19H30N2O5/c22-17(23)11-15-6-10-21(18(24)13-1-2-13)12-16(15)5-9-20-7-3-14(4-8-20)19(25)26/h13-16H,1-12H2,(H,22,23)(H,25,26)	null	C1CC1C(=O)N2CCC(C(C2)CCN3CCC(CC3)C(=O)O)CC(=O)O	-1.5	28959431	COCONUT:(CNP0066510);PubChem:(28959431);SuperNatural:(SN00024575);ZINC bio:(ZINC20462823)	3153922	367.22332	533.39375	5147_sirius_5371	5371
-9452	1	1	1	3	0.0644870588257227	-577.009410835077	0.8005025125628141	20.07935461906043	C33H36N2O9	[M + Na]+	KHAASIRFWZWIJX	InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-28(20-17-23(42-3)31(44-5)24(18-20)43-4)30(33(39)35-15-9-7-11-26(35)37)29(27)32(38)34-14-8-6-10-25(34)36/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3	null	COC1=C(C=C(C=C1)C2C(C(C2C(=O)N3CCC=CC3=O)C(=O)N4CCC=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)OC	3.0	56925691	MeSH:(56925691);PubChem:(56925691);PubMed	70	627.23199	510.901875	4674_sirius_4863	4863
-9453	1	1	1	1	0.0644849846303925	-341.5261604197843	0.9999999999999999	54.850971279028975	C33H48N2O2	[M + H]+	WZFBYWXOERTQBK	InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5	6.69999981	101600041	COCONUT:(CNP0207626);KNApSAcK:(25522);Natural Products:(UNPD147655);PubChem:(101600041);SuperNatural:(SN00376122)	3178514	505.37956	940.2925	11869_sirius_12743	12743
-9454	1	1	1	1	0.06446289472418519	-72.98456361497931	0.9999999999999999	218.71009157550037	C15H24O2	[M + H]+	WKCFQJANAYCDAQ	InChI=1S/C15H24O2/c1-9-7-12-15(4,17-12)6-5-11(16)10-8-14(2,3)13(9)10/h9-10,12-13H,5-8H2,1-4H3	null	CC1CC2C(O2)(CCC(=O)C3C1C(C3)(C)C)C	2.85933995	""	COCONUT:(CNP0159050)	2097152	237.18497	648.4032002117191	7377_sirius_7823	7823
-9455	1	1	1	1	0.06444187812348236	-336.2954282020801	0.9999999999999999	90.26859107434187	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.3639	890.2494760131835	11098_sirius_11884	11884
-9456	1	1	1	1	0.06442231384768682	-358.91949475956227	0.9999999999999999	31.207958420952508	C37H40N2O6	[M + Na]+	DFOCUWZXJBAUSQ	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3	Berbenine	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	6.0999999	10170;275182;442341;7067486;7067487;6330552;12300053;118701373;138107474	SuperNatural:(SN00159852 SN00340567 SN00261237);ZINC bio:(ZINC30726840 ZINC30726949);additional;MeSH:(10170 275182 12300053);PubMed;NORMAN:(NS00043460);COCONUT:(CNP0402894);KNApSAcK:(1817);Natural Products:(UNPD18192 UNPD144220 UNPD151889 UNPD23687);PubChem:(10170 275182 442341 7067486 7067487 6330552 12300053 118701373 138107474);CHEBI:(8651 3063);KEGG:(C09615 C09357);PubChem class - safety and toxic	71082358	631.27882	735.88390625	9158_sirius_9785	9785
-9457	1	3	1	2	0.06438915782294925	-314.9138111570516	0.2884422110552764	89.53357870925318	C23H31NO6	[M + H]+	JHTGPWKKLCXCBY	InChI=1S/C23H31NO6/c1-12(2)29-22(25)18-14(5)24-15(6)19(23(26)30-13(3)4)20(18)16-10-9-11-17(27-7)21(16)28-8/h9-13,20,24H,1-8H3	Dipropan-2-yl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C(C(=CC=C2)OC)OC)C(=O)OC(C)C	4.0999999	2748279	COCONUT:(CNP0041061);PubChem:(2748279);SuperNatural:(SN00134652);ZINC bio:(ZINC24716672)	3153922	418.2232	610.9534765625	6638_sirius_7008	7008
-9458	1	1	1	1	0.06438853778508899	-413.4731552549643	0.9999999999999999	100.60966350549859	C33H48N2O2	[M + H]+	OCJADZHGQNQVFF	InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3	Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.4000001	204907	PubChem:(204907);PubChem class - safety and toxic	67108866	505.37962	916.4300000000001	11465_sirius_12295	12295
-9459	1	1	1	1	0.06435752160697149	-146.03576982657813	0.9999999999999999	26.902626454233626	C22H38O13	[M + Na]+	MEOQZOZNHJAYBW	InChI=1S/C22H38O13/c1-10(2)5-14(26)32-19-13(8-24)31-21(18(30)17(19)29)35-22(9-25)20(16(28)12(7-23)34-22)33-15(27)6-11(3)4/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3	null	CC(C)CC(=O)OC1C(OC(C(C1O)O)OC2(C(C(C(O2)CO)O)OC(=O)CC(C)C)CO)CO	-1.18199217	126961184	PubChem:(126961184);PubMed;Biocyc:(CPD-19613)	2114	533.22091	256.875	1401_sirius_1435	1435
-9460	1	1	1	1	0.06435468888080464	-311.00375852645993	0.9999999999999999	12.198615203127567	C18H23NO3	[M + Na]+	JRWZLRBJNMZMFE	InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3	Dobuject	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	3.4000001	36811;667531;688441;6919056;6921743;131667812;131667814;135390991;137528289;137528290	HMDB:(14979);ZINC bio:(ZINC00003911 ZINC00057278);additional;MeSH:(36811);PubMed;NORMAN:(NS00007916);COCONUT:(CNP0293335);PubChem:(36811 667531 688441 6919056 6921743 131667812 131667814 135390991 137528289 137528290);CHEBI:(59805 59804 4670);PubChem class - bio and metabolites;KEGG:(C06967);Training Set;PubChem class - drug	53240174	324.15739	640.8163940811157	7265_sirius_7700	7700
-9461	1	2	1	3	0.06423836825950138	-458.20232815221993	0.16080402010050254	45.707078036313526	C20H37N5O7	[M + H]+	QHGBCRCMBCWMBJ	InChI=1S/C20H37N5O7/c1-4-11(2)16(22)19(30)24-13(8-9-15(26)27)18(29)23-12(3)17(28)25-14(20(31)32)7-5-6-10-21/h11-14,16H,4-10,21-22H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)	6-amino-2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]hexanoic acid	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N	-5.5	18502613	COCONUT:(CNP0172730);Natural Products:(UNPD25766);PubChem:(18502613);SuperNatural:(SN00314537)	3178498	460.27593	209.65421874999998	929_sirius_955	955
-9462	1	1	1	1	0.06422536682122819	-873.696488886481	0.9999999999999999	65.77541783212075	C38H49N3O6	[M + H]+	LCHXZVDIUAWDJA	InChI=1S/C38H48N3O6/c1-3-25-8-4-5-9-26(25)10-6-12-31(43)36(46)32(44)14-13-24-20-30(35(45)33(21-24)47-2)34-28-16-19-41-37(39)29(28)15-17-38(34,23-42)22-27-11-7-18-40-27/h7,11,15-21,25-26,34,36,42,45-46H,3-6,8-10,12-14,22-23H2,1-2H3,(H2,39,41)/q-1	null	CCC1CCCCC1CCCC(=O)C(C(=O)CCC2=CC(=C(C(=C2)OC)O)C3C4=C(C=CC3(CC5=CC=C[N-]5)CO)C(=NC=C4)N)O	0.0	""	COCONUT:(CNP0008449)	2097152	644.36946	747.4840624999999	9323_sirius_9966	9966
-9463	1	1	1	3	0.06421448512298775	-141.46754290047656	0.5482412060301508	52.40623768772946	C6H5NO6S	[M + K]+	JBGHTSSFSSUKLR	InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)	p-nitro-Phenol	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)O	0.800000012	80349;6993342	NORMAN:(NS00044313);COCONUT:(CNP0229044);HMDB:(6492);PubChem:(80349 6993342);CHEBI:(140994 35422);ZINC bio:(ZINC01633996);PubChem class - bio and metabolites;MeSH:(80349 6993342);PubMed;Biocyc:(CPD-10183)	19146862	257.94617	72.1275	381_sirius_389	389
-9464	1	1	1	1	0.06377848877011544	-370.02949768242956	0.9999999999999999	55.650712327953585	C17H31NO3	[M + H]+	BWHZLNSEWMAGNV	InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)18-15-13-14-21-17(15)20/h15H,2-14H2,1H3,(H,18,19)	N-(2-oxooxolan-3-yl)tridecanamide	CCCCCCCCCCCCC(=O)NC1CCOC1=O	5.30000019	11623538;68869017	COCONUT:(CNP0141635);Training Set;PubChem:(11623538 68869017);additional	2637826	298.23824	643.33375	7364_sirius_7810	7810
-9465	1	1	1	4	0.0637256673722243	-268.527393381852	0.036180904522613064	17.78364316464319	C19H12N4O4S	[M + H]+	RUYMXFFGXGRVFQ	InChI=1S/C19H12N4O4S/c24-17-15(10-12-5-2-1-3-6-12)21-22-18(25)16(28-19(22)20-17)11-13-7-4-8-14(9-13)23(26)27/h1-9,11H,10H2	Oprea1_838178	C1=CC=C(C=C1)CC2=NN3C(=O)C(=CC4=CC(=CC=C4)[N+](=O)[O-])SC3=NC2=O	3.5999999	1889786;1889787;1319840	PubChem:(1889786 1889787 1319840);PubChem class - safety and toxic	67108866	393.06635	600.5137500000001	6402_sirius_6749	6749
-9466	1	1	1	1	0.06369194540736582	-224.11111842489396	0.9999999999999999	99.85919616413473	C29H28O7	[M + H]+	KCJCUFUJOMZZMT	InChI=1S/C29H28O7/c1-18(30)34-23-11-6-20(7-12-23)5-8-22-15-26(21-9-13-24(14-10-21)35-19(2)31)36-28-17-25(32-3)16-27(33-4)29(22)28/h5-14,16-17,22,26H,15H2,1-4H3	null	CC(=O)OC1=CC=C(C=C1)C=CC2CC(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC(=O)C	5.80967855	""	COCONUT:(CNP0000290)	2097152	489.19108	590.3355029296874	6262_sirius_6603	6603
-9467	1	2	1	4	0.06366760906944098	-375.11277056487756	0.03819095477386934	11.242826134774683	C25H31NO3	[M + Na]+	QBMVDXXIQASRIE	InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3	6,7-Dimethoxy-2-{3-[4-[11C]methoxy-3,4-dihydro-2H-naphthalen-(1E)-ylidene]-propyl}1,2,3,4-tetrahydro-isoquinoline	COC1=CC=CC2=C1CCCC2=CCCN3CCC4=CC(=C(C=C4C3)OC)OC	4.80000019	24178402;44191959	PubChem:(24178402 44191959);PubMed;PubChem class - bio and metabolites	16777282	416.22023	847.29890625	10524_sirius_11268	11268
-9468	1	1	1	1	0.06356948776529041	-551.4769285888827	0.9979899497487437	60.85661178124412	C32H31N3O5	[M + H]+	LCTMKXFNZJLMAU	InChI=1S/C32H31N3O5/c1-19(36)35-18-25-31(32(35)37)29(23-17-34(2)26-7-5-6-24(33-25)30(23)26)21-10-13-27(28(16-21)39-4)40-15-14-20-8-11-22(38-3)12-9-20/h5-13,16-17,29,33H,14-15,18H2,1-4H3	null	CC(=O)N1CC2=C(C1=O)C(C3=CN(C4=CC=CC(=C43)N2)C)C5=CC(=C(C=C5)OCCC6=CC=C(C=C6)OC)OC	4.30000019	127253377;129603912;129603917	PubChem:(127253377 129603912 129603917);COCONUT:(CNP0360451)	2097154	538.23386	465.945	4086_sirius_4228	4228
-9469	1	1	1	1	0.0635685526763443	-343.956065792188	0.9999999999999999	45.77786784105561	C32H34N2O6	[M + H]+	DEWJJPMPIRTPPW	InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2	null	C1CCN(C1)C(=O)C2C=CC(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7	4.5	102480093	COCONUT:(CNP0258401);Natural Products:(UNPD214139 UNPD6882);PubChem:(102480093);SuperNatural:(SN00225193)	3178498	543.25004	652.3466010570526	7519_sirius_7973	7973
-9470	1	1	1	2	0.06345919334035424	-252.0334679555319	0.17035175879396985	8.331517595858918	C18H16ClN3O4	[M + K]+	YDPXTKJERKIYRV	InChI=1S/C18H16ClN3O4/c19-10-5-7-15(23)14(9-10)20-16(24)8-6-13-18(26)21-12-4-2-1-3-11(12)17(25)22-13/h1-5,7,9,13,23H,6,8H2,(H,20,24)(H,21,26)(H,22,25)	null	C1=CC=C2C(=C1)C(=O)NC(C(=O)N2)CCC(=O)NC3=C(C=CC(=C3)Cl)O	1.70000005	71826649;75531854;99870929	PubChem:(71826649 75531854 99870929);COCONUT:(CNP0402019)	2097154	412.04627	642.80625	7332_sirius_7778	7778
-9471	1	1	1	1	0.06343936887546159	-334.3701777692389	0.0	113.11744435837822	C11H11N5O4	[M + H]+	PRSNWGXANDNWJV	InChI=1S/C11H11N5O4/c1-5(17)13-11-15-9-8(10(19)16-11)14-7(3-12-9)4-20-6(2)18/h3H,4H2,1-2H3,(H2,12,13,15,16,17,19)	null	CC(=O)NC1=NC2=NC=C(N=C2C(=O)N1)COC(=O)C	-1.39999998	136801786	COCONUT:(CNP0184080);Natural Products:(UNPD173184);PubChem:(136801786)	2129922	278.0876	64.06625	245_sirius_253	253
-9472	1	2	1	2	0.06338412504282702	-241.0310200624019	0.021105527638190954	28.851338352563697	C15H13N5O4	[M + H]+	FFYNXIXWMNSHMD	InChI=1S/C15H13N5O4/c1-9-17-11-7-12(19(21)22)14(15(20(23)24)13(11)18-9)16-8-10-5-3-2-4-6-10/h2-7,16H,8H2,1H3,(H,17,18)	N-benzyl-2-methyl-4,6-dinitro-1H-benzimidazol-5-amine	CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NCC3=CC=CC=C3)[N+](=O)[O-]	3.5999999	4020074	PubChem:(4020074);PubChem class - safety and toxic	67108866	328.10351	227.61627584934234	1093_sirius_1123	1123
-9473	1	4	1	3	0.06331678561253817	-435.7788886554931	0.02462311557788945	14.424396167241165	C19H24N4O4S	[M + H]+	FDSQVWWLGMLWHO	InChI=1S/C19H24N4O4S/c1-2-10-20-18(24)9-8-15-12-21-19(25)17-11-14(13-23(15)17)22-28(26,27)16-6-4-3-5-7-16/h1,3-7,14-15,17,22H,8-13H2,(H,20,24)(H,21,25)	null	C#CCNC(=O)CCC1CNC(=O)C2N1CC(C2)NS(=O)(=O)C3=CC=CC=C3	0.100000001	26762847	COCONUT:(CNP0310153);PubChem:(26762847);ZINC bio:(ZINC15708427)	2105346	405.16089	412.27	3449_sirius_3563	3563
-9474	1	1	1	1	0.06330615440246344	-336.39672436276675	0.9999999999999999	10.936248368561277	C28H39NO3	[M + Na]+	SVYIMXYKHRBHSG	InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3	null	CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C	5.30000019	10094631;11960557;46217345;44444940;59187070;73154040;97290199;124203897	COCONUT:(CNP0321701);KNApSAcK:(16560);Natural Products:(UNPD88970);PubChem:(10094631 11960557 46217345 44444940 59187070 73154040 97290199 124203897);CHEBI:(138863);PubChem class - bio and metabolites;MeSH:(10094631);KEGG:(C20536);PubMed;Biocyc:(CPD-16956)	18909558	460.28252	953.36546875	12093_sirius_12990	12990
-9475	1	1	1	3	0.06328199408791073	-265.5217243706279	0.2532663316582915	67.39714015462687	C18H18ClN5O2	[M + H3N + H]+	BHOOSPBGGKYHCM	InChI=1S/C18H18ClN5O2/c1-3-23(10-4-9-20)14-5-7-17(13(2)11-14)21-22-18-8-6-15(24(25)26)12-16(18)19/h5-8,11-12H,3-4,10H2,1-2H3	3-(4-((2-Chloro-4-nitrophenyl)azo)-N-ethyl-m-toluidino)propionitrile	CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C	4.69999981	85500	PubChem:(85500);NORMAN:(NS00053626)	262146	389.14802	488.44875	4389_sirius_4554	4554
-9476	1	1	1	1	0.06325154777736844	-627.1349247973183	0.9673366834170855	66.75150332617085	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.39061	914.855	11431_sirius_12254	12254
-9477	1	1	1	1	0.06305706355749684	-505.46457396527495	0.4638190954773869	31.677606836941443	C30H34N2O9	[M - H2O + H]+	STWONHBMCAIVMR	InChI=1S/C30H34N2O9/c1-37-24-12-26(39-3)25(38-2)10-20(24)21(11-28(35)40-4)30-29(36)23(33)9-19(41-30)16-31-13-17-8-18(15-31)22-6-5-7-27(34)32(22)14-17/h5-7,9-10,12,17-18,21,36H,8,11,13-16H2,1-4H3	null	COC1=CC(=C(C=C1C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100000002;99999999;100623191;100623203;102564666	PubChem:(100000002 99999999 100623191 100623203 102564666);COCONUT:(CNP0406531)	2097154	549.22435	474.77650390625	4201_sirius_4350	4350
-9478	1	1	1	1	0.06304324629949631	-566.7907814614645	0.9999999999999999	29.681366468446363	C35H52N2O5	[M + Na]+	BBJOFWRROHLMNI	InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)	null	CC(CCC(=O)NC1=C2C=CN(C2=CC=C1)CCOC)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C	4.69999981	71692080	COCONUT:(CNP0295704);PubChem:(71692080);SuperNatural:(SN00113063);ZINC bio:(ZINC79188249)	3153922	603.37775	941.24	11883_sirius_12758	12758
-9479	1	1	1	1	0.06303411148263116	-325.3766625348443	0.9999999999999999	94.66520418978814	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36373	875.4901117706299	10876_sirius_11648	11648
-9480	1	1	1	1	0.06299522089603665	-463.6489821773586	0.9999999999999999	68.73745567285911	C23H34N2O3	[M + H]+	LHMSIOPVCHUMCJ	InChI=1S/C23H34N2O3/c1-28-19-10-8-18(9-11-19)22-20-7-3-4-12-23(20,27)13-16-25(22)17-21(26)24-14-5-2-6-15-24/h8-11,20,22,27H,2-7,12-17H2,1H3	(1S,4aR,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-2-[2-oxo-2-(piperidin-1-yl)ethyl]decahydroisoquinolinium	COC1=CC=C(C=C1)C2C3CCCCC3(CCN2CC(=O)N4CCCCC4)O	3.0999999	1806019;1806020;4316581;7087991;7087992;6576537;124312311;124385593;127254197	COCONUT:(CNP0041458 CNP0379366);PubChem:(1806019 1806020 4316581 7087991 7087992 6576537 124312311 124385593 127254197);SuperNatural:(SN00071179);ZINC bio:(ZINC04064011)	3153922	387.26462	749.42375	9358_sirius_10004	10004
-9481	1	1	1	1	0.06298031992684062	-326.70929302418614	0.9999999999999999	44.00518404062186	C26H23NO3	[M + H]+	WXGHXOXEAASSHU	InChI=1S/C26H23NO3/c1-16(2)18-8-10-19(11-9-18)25-15-23(28)22-14-20(12-13-24(22)30-25)27-26(29)21-7-5-4-6-17(21)3/h4-16H,1-3H3,(H,27,29)	2-methyl-N-[4-oxo-2-(4-propan-2-ylphenyl)chromen-6-yl]benzamide	CC1=CC=CC=C1C(=O)NC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=C(C=C4)C(C)C	5.5	18568770	COCONUT:(CNP0024862);PubChem:(18568770);SuperNatural:(SN00150735);ZINC bio:(ZINC09660131)	3153922	398.17618	681.7193749999999	8152_sirius_8675	8675
-9482	1	1	1	1	0.06288101741547766	-242.95568004534334	0.9999999999999999	109.44878731065404	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29513	985.8159814453124	12569_sirius_13540	13540
-9483	1	1	1	1	0.06280381428519412	-365.03681367626837	0.9999999999999999	54.8426031435755	C24H43NO2	[M + H]+	IBWKUNFSCAKUJN	InChI=1S/C24H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4/h16-19,23,26H,5-15,20-21H2,1-4H3/q+1	[3-(4-dodecylphenoxy)-2-hydroxypropyl]-trimethylazanium	CCCCCCCCCCCCC1=CC=C(C=C1)OCC(C[N+](C)(C)C)O	7.5	109349	PubChem:(109349);NORMAN:(NS00062084)	262146	378.33725	996.0840795898437	12709_sirius_13705	13705
-9484	1	1	1	1	0.06279737517447119	-428.85701339230764	0.9999999999999999	95.6593529204094	C16H24N4O6	[M + H3N + H]+	OQPZHAYCNCHNGH	InChI=1S/C16H24N4O6/c1-2-3-4-5-6-7-8-9-10-17-16-14(19(23)24)11-13(18(21)22)12-15(16)20(25)26/h11-12,17H,2-10H2,1H3	N-decyl-2,4,6-trinitroaniline	CCCCCCCCCCNC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	6.4000001	3647856	PubChem:(3647856);PubChem class - safety and toxic	67108866	386.203	213.076875	947_sirius_973	973
-9485	1	2	1	1	0.06268658913156384	-519.2659050012146	0.9999999999999999	30.68503908827516	C30H34N2O9	[M + H]+	STWONHBMCAIVMR	InChI=1S/C30H34N2O9/c1-37-24-12-26(39-3)25(38-2)10-20(24)21(11-28(35)40-4)30-29(36)23(33)9-19(41-30)16-31-13-17-8-18(15-31)22-6-5-7-27(34)32(22)14-17/h5-7,9-10,12,17-18,21,36H,8,11,13-16H2,1-4H3	null	COC1=CC(=C(C=C1C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100000002;99999999;100623191;100623203;102564666	PubChem:(100000002 99999999 100623191 100623203 102564666);COCONUT:(CNP0406531)	2097154	567.23423	512.4668750000001	4707_sirius_4900	4900
-9486	1	1	1	1	0.06263736358650648	-336.95957133817944	0.9999999999999999	44.288506455636046	C27H49NO	[M + H]+	UGKINPHECAPVGU	InChI=1S/C27H49NO/c1-3-5-7-9-11-13-15-19-23-28(25-26-21-17-18-22-27(26)29)24-20-16-14-12-10-8-6-4-2/h17-18,21-22,29H,3-16,19-20,23-25H2,1-2H3	2-[(didecylamino)methyl]phenol	CCCCCCCCCCN(CCCCCCCCCC)CC1=CC=CC=C1O	10.3999996	3047162	PubChem:(3047162);PubChem class - safety and toxic	67108866	404.3894	991.9605392456056	12637_sirius_13619	13619
-9487	1	1	1	1	0.06261169373757422	-140.84397503522658	0.9999999999999999	83.20260890367508	C14H16O4	[M + H]+	UXBCAWHJMZPSBQ	InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)	Mycorradicin	CC(=CC=CC=C(C)C=CC(=O)O)C=CC(=O)O	3.4000001	197689;6444309	COCONUT:(CNP0190192);KNApSAcK:(23156);Natural Products:(UNPD116219);PubChem:(197689 6444309);MeSH:(6444309);KEGG:(C20426);PubMed;Biocyc:(CPD-21245)	2132310	249.1122	637.8425	7231_sirius_7663	7663
-9488	1	1	1	1	0.06259502083669463	-449.98416986498603	0.9999999999999999	50.03828775173413	C29H48N2O3	[M + H]+	VSNSBSZXWOFUMA	InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h17-18,20-26,32-33H,8-15H2,1-7H3	Terminamine D	CC(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4O)N5CC(=C(C)C)C5=O)C)C)O)N(C)C	4.80000019	60201203;70697322	COCONUT:(CNP0126098);Natural Products:(UNPD214511);PubChem:(60201203 70697322);PubMed	2129986	473.37422	979.77875	12471_sirius_13417	13417
-9489	1	1	1	1	0.06255291180577952	-377.9914195760775	0.9999999999999999	98.1798566929946	C15H27NOS	[M + H]+	LZTQTTOSHLGSSO	InChI=1S/C15H27NOS/c1-14(2)11-9-13(16-5-7-17-8-6-16)15(3,18-4)10-12(11)14/h11-13H,5-10H2,1-4H3	4-(4,7,7-Trimethyl-4-(methylthio)bicyclo[4.1.0]hept-3-yl)morpholine	CC1(C2C1CC(C(C2)N3CCOCC3)(C)SC)C	2.79999995	929027;375771;11860622;11873073;11873074	COCONUT:(CNP0025602 CNP0364947);PubChem:(929027 375771 11860622 11873073 11873074);SuperNatural:(SN00101554);ZINC bio:(ZINC38549725)	3153922	270.18905	772.2153515625	9636_sirius_10305	10305
-9490	1	1	1	1	0.06251135216610544	-279.7664868643495	0.9919597989949748	38.78590879292791	C18H24N2O8	[M + H]+	XPKIVYVYXKPGBP	InChI=1S/C18H24N2O8/c21-13-9-10-14(22)19(13)27-17(25)7-5-3-1-2-4-6-8-18(26)28-20-15(23)11-12-16(20)24/h1-12H2	Disuccinimidyl Sebacate	C1CC(=O)N(C1=O)OC(=O)CCCCCCCCC(=O)ON2C(=O)CCC2=O	1.0	3430836	COCONUT:(CNP0187711);PubChem class - safety and toxic;Training Set;PubChem:(3430836);additional	69746690	397.16133	430.955	3617_sirius_3734	3734
-9491	1	1	1	1	0.06248852396121027	-282.41356940852666	0.9999999999999999	43.82187915601469	C14H17NO5S	[M + Na]+	TZIXMAUTFKYZPV	InChI=1S/C14H17NO5S/c1-9(16)20-13-11(18-2)6-10(7-12(13)19-3)14(17)15-4-5-21-8-15/h6-7H,4-5,8H2,1-3H3	3-(4-(Acetyloxy)-3,5-dimethoxybenzoyl)thiazolidine	CC(=O)OC1=C(C=C(C=C1OC)C(=O)N2CCSC2)OC	1.60000002	3039671	PubChem:(3039671);PubChem class - safety and toxic	67108866	334.07269	360.86625	2898_sirius_2983	2983
-9492	1	1	1	1	0.06246063690614594	-329.6669688218702	0.9999999999999999	78.60594487950887	C37H40N2O6	[M + H]+	LKECRKCAEKJIGY	InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3	Penduline	CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	6.30000019	179472;45356938	COCONUT:(CNP0086086);KNApSAcK:(25683);PubChem:(179472 45356938)	2097170	609.29665	783.4278317260741	9789_sirius_10479	10479
-9493	1	2	1	1	0.06242629498942284	-75.8227245365104	0.9999999999999999	7.830676875533966	C23H48O6	[M + Na]+	NZYUESLSENMHNJ	InChI=1S/C23H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-25-16-17-27-20-21-29-23-22-28-19-18-26-15-14-24-2/h3-23H2,1-2H3	null	CCCCCCCCCCCCOCCOCCOCCOCCOCCOC	4.9000001	132990864	PubChem:(132990864);PubChem class - bio and metabolites	16777218	443.33513	904.8209790039064	11296_sirius_12106	12106
-9494	1	1	1	1	0.06237771312315263	-256.7996923766749	0.9999999999999999	60.67605202573324	C16H17NO5	[M + H]+	PCANYBSLNLPERI	InChI=1S/C16H17NO5/c1-11(18)17-14-10-12(5-8-15(19)21-2)4-6-13(14)7-9-16(20)22-3/h4-10H,1-3H3,(H,17,18)	methyl 3-[3-acetamido-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate	CC(=O)NC1=C(C=CC(=C1)C=CC(=O)OC)C=CC(=O)OC	1.70000005	2749813;5704983	COCONUT:(CNP0104002);PubChem:(2749813 5704983);SuperNatural:(SN00123794);ZINC bio:(ZINC03845227)	3153922	304.11838	269.4724840188026	1583_sirius_1624	1624
-9495	1	1	1	1	0.062323726069512184	-220.8820801927572	0.9999999999999999	33.78056173243962	C18H33NO2	[M + H]+	JUPACDULOVPQPZ	InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18(19)21/h2-16H2,1H3	N-Lauroyl caprolactam	CCCCCCCCCCCC(=O)N1CCCCCC1=O	5.34076643	21713	PubChem:(21713);PubChem class - safety and toxic	67108866	296.25876	948.015	11985_sirius_12873	12873
-9496	1	2	1	2	0.06222681513987356	-208.2491436239917	0.06281407035175879	35.87602045507941	C19H13NO3	[M + Na]+	IXRSRSAIQNFEBQ	InChI=1S/C19H13NO3/c21-19(11-8-14-4-3-7-18(12-14)20(22)23)17-10-9-15-5-1-2-6-16(15)13-17/h1-13H	3-(3-Nitrophenyl)-2''-acrylonaphthone	C1=CC=C2C=C(C=CC2=C1)C(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]	4.80000019	581558;5371608;12353695	PubChem class - safety and toxic;PubChem:(581558 5371608 12353695);PubMed	67108930	326.07928	662.54	7632_sirius_8090	8090
-9497	1	1	1	3	0.062219340273189754	-423.8440716130876	0.9472361809045227	78.50066063047423	C28H46N2O3	[M + H]+	CEWNSGNVQGBGPN	InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32)	null	CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4O)NC(=O)C=C(C)C)O)C)C)N(C)C	4.4000001	102333328	COCONUT:(CNP0311846);Natural Products:(UNPD70042);PubChem:(102333328);SuperNatural:(SN00275578)	3178498	459.35834	919.4955419921876	11514_sirius_12349	12349
-9498	1	1	1	1	0.06221509248375858	-349.1349872188856	0.9999999999999999	94.12902402975722	C24H43NO2	[M + H]+	IBWKUNFSCAKUJN	InChI=1S/C24H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4/h16-19,23,26H,5-15,20-21H2,1-4H3/q+1	[3-(4-dodecylphenoxy)-2-hydroxypropyl]-trimethylazanium	CCCCCCCCCCCCC1=CC=C(C=C1)OCC(C[N+](C)(C)C)O	7.5	109349	PubChem:(109349);NORMAN:(NS00062084)	262146	378.33727	967.0178125	12288_sirius_13204	13204
-9499	1	2	1	3	0.06217769704725626	-248.68061539899904	0.4025125628140704	41.59392420448785	C25H34O7	[M + H3N + H]+	KEECMXYFGNWLEA	InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30)	Corticosterone hemisuccinate	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)CCC(=O)O)C)O	2.90389514	159273;205843;23639772;50989879;53447382;71355912;132477937	MeSH:(159273);PubChem:(159273 205843 23639772 50989879 53447382 71355912 132477937);PubMed;KEGG Mine	8589934662	464.26524	679.059375	8097_sirius_8615	8615
-9500	1	1	1	1	0.06216968497076431	-212.60365109478963	0.9999999999999999	75.17302301880596	C11H17NO7	[M + H]+	MQTLCYHUTVTHFO	InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2	Cardiospermin	C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O	-2.0	179647;4479448;6324886	COCONUT:(CNP0131726);KNApSAcK:(1440);Natural Products:(UNPD208938 UNPD68823 UNPD94415 UNPD26482);PubChem:(179647 4479448 6324886);CHEBI:(3413);MeSH:(179647);KEGG:(C08328);PubMed	2130294	276.10863	185.432734375	730_sirius_750	750
-9501	1	1	1	1	0.06203326148901324	-136.8503379699559	0.9999999999999999	22.789074504528937	C21H24O6	[M + Na]+	PNTMRHGYQCMNCZ	InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3	4-Hepten-3-one, 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-	COC1=C(C=CC(=C1)CCC(=CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O	3.70000005	11895692	COCONUT:(CNP0149800);PubChem:(11895692);PubChem class - bio and metabolites;Plantcyc:(CPD-13315);PubMed;Biocyc:(CPD-13315);KEGG Mine	8608942146	395.1473	573.120097808838	5880_sirius_6179	6179
-9502	1	1	1	1	0.06194826029418482	-184.19007531466184	0.9999999999999999	27.378263359150985	C22H28O7	[M + Na]+	GHYQAZLCOXMXSD	InChI=1S/C22H28O7/c1-12-8-17(24)9-13(2)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)14(3)6-7-27-16(5)23/h6,8,11,17-20,24H,4,7,9-10H2,1-3,5H3	[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate	CC1=CC2C(C(CC(=CC(C1)O)C)OC(=O)C(=CCOC(=O)C)C)C(=C)C(=O)O2	1.79999995	10250640;21578016	COCONUT:(CNP0107923);KNApSAcK:(43500);Natural Products:(UNPD39493 UNPD65745);PubChem:(10250640 21578016);SuperNatural:(SN00229024);PubMed	3178578	427.17356	551.213046875	5481_sirius_5738	5738
-9503	1	1	1	1	0.061928387049879165	-814.2093673573055	0.9924623115577889	24.045262261992324	C41H54N2O6	[M + Na]+	RTFSRDQISWUYGC	InChI=1S/C41H54N2O6/c1-3-4-8-36-28(24-44)20-29(49-36)12-10-27-11-13-34(46)37(19-27)48-25-35(47)33-21-30-32(23-42-22-26(2)45)41-17-7-9-38(41)40(15-5-6-16-40)31(14-18-41)39(30)43-33/h11,13-14,18-21,26,31-32,35,38,42,44-45,47H,3-10,12,15-17,22-25H2,1-2H3/p+1	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCC(C3=C[C+]4C(C56CCCC5C7(CCCC7)C(C4=N3)C=C6)CNCC(C)O)O)CO	0.0	""	COCONUT:(CNP0008197)	2097152	693.38778	727.2478198242188	9030_sirius_9645	9645
-9504	1	2	1	1	0.06184928866648485	-283.9735366851098	0.3809045226130653	2.9683808126405857	C19H34N6O4	[M + Na]+	GTNBCVXXMUTXCQ	InChI=1S/C19H34N6O4/c26-18(20-16-10-4-1-5-11-16)24(22-28)14-8-3-9-15-25(23-29)19(27)21-17-12-6-2-7-13-17/h16-17H,1-15H2,(H,20,26)(H,21,27)	1,1''-Pentamethylenebis(3-cyclohexyl-1-nitrosourea)	C1CCC(CC1)NC(=O)N(CCCCCN(C(=O)NC2CCCCC2)N=O)N=O	4.90208626	3049244	PubChem:(3049244);PubChem class - safety and toxic	67108866	433.25492	903.0875000000001	11272_sirius_12079	12079
-9505	1	1	1	1	0.061738493935091385	-433.2697246991671	0.9999999999999999	35.45951405459742	C28H46N2O3	[M + H]+	FERNIOXSYRMAEL	InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,11,17-18,20-25,31-32H,9-10,12-15H2,1-7H3,(H,29,33)	null	CC=C(C)C(=O)NC1C(CC2(C(C1O)CCC3C2CCC4(C3CC=C4C(C)N(C)C)C)C)O	4.19999981	101936588	COCONUT:(CNP0239033);Natural Products:(UNPD173472);PubChem:(101936588);SuperNatural:(SN00362088)	3178498	459.35843	947.835537109375	11972_sirius_12858	12858
-9506	1	1	1	1	0.06169971868843841	-841.9717519592463	0.9999999999999999	51.96634305201412	C38H49N3O6	[M + H]+	LCHXZVDIUAWDJA	InChI=1S/C38H48N3O6/c1-3-25-8-4-5-9-26(25)10-6-12-31(43)36(46)32(44)14-13-24-20-30(35(45)33(21-24)47-2)34-28-16-19-41-37(39)29(28)15-17-38(34,23-42)22-27-11-7-18-40-27/h7,11,15-21,25-26,34,36,42,45-46H,3-6,8-10,12-14,22-23H2,1-2H3,(H2,39,41)/q-1	null	CCC1CCCCC1CCCC(=O)C(C(=O)CCC2=CC(=C(C(=C2)OC)O)C3C4=C(C=CC3(CC5=CC=C[N-]5)CO)C(=NC=C4)N)O	0.0	""	COCONUT:(CNP0008449)	2097152	644.36959	711.94453125	8741_sirius_9323	9323
-9507	1	1	1	1	0.06169290352872767	-372.0801762374398	0.9999999999999999	26.72097451570354	C29H29NO7	[M + Na]+	DMUYZENUSRBQGX	InChI=1S/C29H29NO7/c1-19-25(15-14-23-22-13-12-21(34-2)17-24(22)28(32)37-27(19)23)36-26(31)11-7-4-8-16-30-29(33)35-18-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,17H,4,7-8,11,16,18H2,1-2H3,(H,30,33)	(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 6-(phenylmethoxycarbonylamino)hexanoate	CC1=C(C=CC2=C1OC(=O)C3=C2C=CC(=C3)OC)OC(=O)CCCCCNC(=O)OCC4=CC=CC=C4	5.30000019	3828651	COCONUT:(CNP0356485);PubChem:(3828651);SuperNatural:(SN00084728);ZINC bio:(ZINC11867563)	3153922	526.18422	536.0450000000001	5200_sirius_5428	5428
-9508	1	1	1	1	0.06165408891854844	-710.7113252002729	0.9999999999999999	54.26986125615914	C35H33NO6	[M + H]+	NOSPRNBJSCHVIS	InChI=1S/C35H33NO6/c1-36-12-11-22-23-10-9-21-15-30(38-2)31(39-3)17-24(21)33(23)35(41-5)34(40-4)27(22)16-28(36)25-18-32(37)42-29-14-20-8-6-7-19(20)13-26(25)29/h9-10,13-18H,6-8,11-12H2,1-5H3	null	CN1CCC2=C3C=CC4=CC(=C(C=C4C3=C(C(=C2C=C1C5=CC(=O)OC6=C5C=C7CCCC7=C6)OC)OC)OC)OC	7.0	132352198	PubChem:(132352198);COCONUT:(CNP0404807)	2097154	564.23895	841.9175	10439_sirius_11182	11182
-9509	1	1	1	4	0.0616445963780552	-712.705150919293	0.5497487437185931	16.072248539296268	C40H46N2O7	[M + Na]+	IYOCGOREAXNVCK	InChI=1S/C40H46N2O7/c1-26(43)23-42-25-49-40-21-29(9-12-36(40)45)18-33(16-27-7-10-31-5-3-4-6-32(31)15-27)37(46)22-38(47)34(19-30-13-14-41-24-30)17-28-8-11-35(44)39(20-28)48-2/h3-15,20-21,24,26,33-34,38,41-45,47H,16-19,22-23,25H2,1-2H3	null	CC(CNCOC1=C(C=CC(=C1)CC(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(C(CC4=CC(=C(C=C4)O)OC)CC5=CNC=C5)O)O)O	7.00897026	""	COCONUT:(CNP0098952)	2097152	689.32047	692.73875	8325_sirius_8876	8876
-9510	1	1	1	1	0.06160007261052921	-320.66285707038224	0.9999999999999999	89.6097895821409	C37H40N2O6	[M + H]+	PFIMEUNCLKXGLH	InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-23-9-10-30(40)31(18-23)44-26-8-6-7-22(15-26)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3	null	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC	7.22960758	""	COCONUT:(CNP0363559);Natural Products:(UNPD157956);SuperNatural:(SN00276615)	3178496	609.29658	770.7972485351563	9621_sirius_10290	10290
-9511	1	1	1	1	0.061570269520612377	-522.5447451015116	0.9999999999999999	61.85414556170129	C18H28N2O6	[M + H]+	JONCDJKRGMZBBL	InChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24)	null	CC(=NCC(C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O	1.39999998	135742639;135742654;137705087	PubChem:(135742639 135742654 137705087);COCONUT:(CNP0286328)	2097154	369.20263	337.97625000000005	2585_sirius_2663	2663
-9512	1	1	1	1	0.061536658952968844	-751.3537570113817	0.9829145728643218	122.55727067988101	C20H33N5O6	[M + H]+	SVUJMGKJQRUHGL	InChI=1S/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26)	methyl (2R)-2-[[(2S)-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate	CC(C(=O)OC)NC(=O)C1CN(CCN1C(=O)N2CCOCC2)C(=O)C3CCNCC3	-1.60000002	7663957;7663958	COCONUT:(CNP0052386);PubChem:(7663957 7663958);SuperNatural:(SN00011997);ZINC bio:(ZINC05398621)	3153922	440.24966	271.90125	1616_sirius_1657	1657
-9513	1	1	3	3	0.06152281052887219	-47.75720185949212	0.9999999999999999	207.35644507728227	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17473	796.685	9921_sirius_10624	10624
-9514	1	1	1	1	0.06146090890135275	-613.228147701793	0.9999999999999999	65.38520533044569	C26H44N2O3	[M + H]+	QESRLCMMDDILDH	InChI=1S/C26H44N2O3/c1-16(27(4)5)24-23(31)14-22-20-8-7-18-13-19(28(6)17(2)30)9-11-25(18,3)21(20)10-12-26(22,24)15-29/h7,16,19-24,29,31H,8-15H2,1-6H3	null	CC(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C(=O)C)C)CO)O)N(C)C	3.24288678	""	COCONUT:(CNP0321531);Natural Products:(UNPD167756);SuperNatural:(SN00230782)	3178496	433.34315	872.610625	10864_sirius_11636	11636
-9515	1	1	2	3	0.06134562675221384	-482.36552352389305	0.9999999999999999	55.89021785417666	C30H34N2O9	[M + H]+	MBBVHDSJHMFRFX	InChI=1S/C30H34N2O9/c1-37-24-9-8-20(29(39-3)30(24)40-4)21(12-26(35)38-2)28-27(36)23(33)11-19(41-28)16-31-13-17-10-18(15-31)22-6-5-7-25(34)32(22)14-17/h5-9,11,17-18,21,36H,10,12-16H2,1-4H3	null	COC1=C(C(=C(C=C1)C(CC(=O)OC)C2=C(C(=O)C=C(O2)CN3CC4CC(C3)C5=CC=CC(=O)N5C4)O)OC)OC	1.70000005	100003831;100003833;100627621;100627640;102565055	PubChem:(100003831 100003833 100627621 100627640 102565055);COCONUT:(CNP0406974)	2097154	567.23458	499.8934375	4552_sirius_4732	4732
-9516	1	1	1	1	0.06131877953719919	-383.88069831969557	0.1135678391959799	72.2182038082202	C30H36N2O8	[M + H]+	QHZVCUYLHZZXQD	InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3	1H-Pyrrole-3,4-dicarboxylicacid, 1,1''-(1,4-phenylene)bis[2,5-dimethyl-, tetraethyl ester (9CI)	CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C	5.19999981	3494754	PubChem:(3494754);PubChem class - safety and toxic	67108866	553.25498	541.525	5309_sirius_5547	5547
-9517	1	1	1	1	0.061293851490289215	-590.030265073395	0.42160804020100506	26.54134984613527	C29H34N2O10	[M + Na]+	BCZUKSPCTWDWMV	InChI=1S/C29H34N2O10/c1-19-12-13-21-7-4-11-26-28(21)29(35)40-23(10-5-8-22(30)9-6-16-38-31(36-3)41-26)17-27(34)39-24(14-15-25(19)33)18-37-20(2)32/h4-9,11-12,14-16,23-25,33H,10,13,17-18,30H2,1-3H3	null	CC1=CCC2=C3C(=CC=C2)ON(OC=CC=C(C=CCC(CC(=O)OC(C=CC1O)COC(=O)C)OC3=O)N)OC	3.79999995	21773594	COCONUT:(CNP0338628);Natural Products:(UNPD5073);PubChem:(21773594);SuperNatural:(SN00350671)	3178498	593.21187	431.72953125000004	3628_sirius_3745	3745
-9518	1	1	1	1	0.06128278603539683	-318.17307756437015	0.9999999999999999	46.04231772369823	C20H28N2O6	[M + H]+	WZSMAPIQPUWJJJ	InChI=1S/C20H28N2O6/c1-6-16-13-21(9-10-22(16)28-14(2)23)19(24)8-7-15-11-17(25-3)20(27-5)18(12-15)26-4/h7-8,11-12,16H,6,9-10,13H2,1-5H3	null	CCC1CN(CCN1OC(=O)C)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	2.5999999	54458237	MeSH:(54458237);PubChem:(54458237);PubMed	70	393.20291	535.52625	5177_sirius_5402	5402
-9519	1	1	1	1	0.06124722129839	-340.92654501447055	0.9994974874371858	18.881545262079218	C37H55NO2	[M + H]+	UTHDEKLXEBSBMC	InChI=1S/C37H55NO2/c1-5-40-22-14-29-10-6-16-33(29)23-27(3)36-20-11-26(2)31(36)24-37(33)32(36,4)15-8-17-35(37)19-13-30-28(9-7-21-39)12-18-34(30)25-38(34)35/h8,13,17,19,27-30,39H,5-7,9-12,14-16,18,20-25H2,1-4H3/p+1	null	CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC=CC56C=CC7C(CCC78[NH+]6C8)CCCO)C)C)C	0.0	""	COCONUT:(CNP0099863 CNP0109952);SuperNatural:(SN00170687)	3145728	546.43111	864.4415328824521	10741_sirius_11509	11509
-9520	1	1	1	1	0.06110425317771359	-497.6096511542561	0.992964824120603	44.53282580285928	C30H44N2O3	[M + H]+	FUBSUTQBTFQBSL	InChI=1S/C30H44N2O3/c1-29-8-5-9-30(18-34-30)26(29)14-22-23(28(33)35-25(22)15-29)17-32-11-4-6-19-12-20-13-21(27(19)32)16-31-10-3-2-7-24(20)31/h12,20-27H,2-11,13-18H2,1H3	null	CC12CCCC3(C1CC4C(C2)OC(=O)C4CN5CCCC6=CC7CC(C65)CN8C7CCCC8)CO3	4.0	3801727;16400158;98136881;98136882;98136883;98136884	PubChem:(3801727 16400158 98136881 98136882 98136883 98136884);COCONUT:(CNP0380729)	2097154	481.34282	903.6949999999999	11288_sirius_12096	12096
-9521	1	1	1	1	0.06106753184876876	-303.7146140129527	0.9869346733668345	29.461766241230723	C20H23NO6	[M + H]+	RTKHBSGYCJKCSY	InChI=1S/C20H23NO6/c1-3-25-15-8-10-16(11-9-15)26-13-12-21-19(22)14-27-18-7-5-4-6-17(18)20(23)24-2/h4-11H,3,12-14H2,1-2H3,(H,21,22)	methyl 2-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate	CCOC1=CC=C(C=C1)OCCNC(=O)COC2=CC=CC=C2C(=O)OC	3.0999999	8225284	PubChem:(8225284);COCONUT:(CNP0345527)	2097154	374.16024	627.0584375000001	6997_sirius_7402	7402
-9522	1	1	1	1	0.06099043509847017	-208.47217169715717	0.9999999999999999	78.78639347985359	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05498	617.7148140012473	6778_sirius_7166	7166
-9523	1	1	1	1	0.060900953711013985	-149.89241466558124	0.9999999999999999	136.61693140399595	C15H18O5	[M + H]+	BPDUDXQLWXZOHB	InChI=1S/C15H18O5/c1-7-4-10(16)6-8(2)13(17)14(18)12-9(3)15(19)20-11(12)5-7/h5-6,10-12,14,16,18H,3-4H2,1-2H3	null	CC1=CC2C(C(C(=O)C(=CC(C1)O)C)O)C(=C)C(=O)O2	0.400000006	131752027	COCONUT:(CNP0150700);HMDB:(36662);PubChem:(131752027);PubChem class - bio and metabolites	18874378	279.12328	432.7478125	3645_sirius_3762	3762
-9524	1	1	1	1	0.06086882583887048	-362.62498650396196	0.9994974874371858	29.917396898374914	C19H23NO7	[M + Na]+	KLPWNZQAKJIFJZ	InChI=1S/C19H23NO7/c1-5-6-13(18(22)23)20-17(21)8-12-10(2)11-7-15(25-3)16(26-4)9-14(11)27-19(12)24/h7,9,13H,5-6,8H2,1-4H3,(H,20,21)(H,22,23)	2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid	CCCC(C(=O)O)NC(=O)CC1=C(C2=CC(=C(C=C2OC1=O)OC)OC)C	1.89999998	1777265;1777266;1777268;1777269;3693218	COCONUT:(CNP0384346 CNP0396928);PubChem:(1777265 1777266 1777268 1777269 3693218);SuperNatural:(SN00058764 SN00058763);ZINC bio:(ZINC02122343 ZINC02122345)	3153922	400.13737	538.6604687500001	5267_sirius_5502	5502
-9525	1	1	1	1	0.060836078288795725	-373.2483716329072	0.9999999999999999	23.403686034490082	C32H46N2O2	[M + Na]+	ZQFCJWAEOHJSHI	InChI=1S/C32H46N2O2/c1-7-34(8-2)22-21-33(6)23-26-27-19-20-32(5,31(27,3)4)29(26)36-30(35)28(24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,26-29H,7-8,19-23H2,1-6H3	Difenilacetato di N-metil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(C)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.0999999	204906	PubChem:(204906);PubChem class - safety and toxic	67108866	513.34562	876.495625	10914_sirius_11688	11688
-9526	1	1	1	1	0.06082668437226379	-254.84227403804448	0.9999999999999999	67.87269490999961	C14H16N2O4	[M + H]+	HBRIEWKCLCBIIL	InChI=1S/C14H16N2O4/c1-10(17)16-12(9-11-5-3-2-4-6-11)14(20)15-8-7-13(18)19/h2-6,9H,7-8H2,1H3,(H,15,20)(H,16,17)(H,18,19)	3-[[(E)-2-acetamido-3-phenylprop-2-enoyl]amino]propanoate	CC(=O)NC(=CC1=CC=CC=C1)C(=O)NCCC(=O)O	0.626116991	1910917;1910918;2897535;6449054	PubChem:(1910917 1910918 2897535 6449054);PubChem class - safety and toxic	67108866	277.11908	342.1575	2657_sirius_2736	2736
-9527	1	1	2	2	0.060733219624118366	-125.44868914973408	0.9999999999999999	191.22804809047815	C21H24O7	[M - H2O + H]+	WOJJYHZSZSSQJL	InChI=1S/C21H24O7/c1-23-16-9-13(10-17(24-2)20(16)27-5)7-8-15(22)14-11-18(25-3)21(28-6)19(12-14)26-4/h7-12H,1-6H3	3,3'',4,4'',5,5''-Hexamethoxychalcone	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC(=C(C(=C2)OC)OC)OC	3.5	262537;6145900;92242980	MeSH:(262537);PubChem:(262537 6145900 92242980);PubMed	70	371.14914	670.4375317382812	7827_sirius_8309	8309
-9528	1	1	1	1	0.06063128298269227	-415.6941627194326	0.9999999999999999	52.50972108925537	C19H30N2O6	[M + H]+	NKFOGFBBBAQNFL	InChI=1S/C19H30N2O6/c1-11(15-13(22)9-19(5,6)10-14(15)23)20-8-7-12(16(24)25)21-17(26)27-18(2,3)4/h12,22H,7-10H2,1-6H3,(H,21,26)(H,24,25)	null	CC(=NCCC(C(=O)O)NC(=O)OC(C)(C)C)C1=C(CC(CC1=O)(C)C)O	1.79999995	135742640;135742650;137705503	PubChem:(135742640 135742650 137705503);COCONUT:(CNP0057260)	2097154	383.21839	416.810390625	3501_sirius_3616	3616
-9529	1	1	1	1	0.060626227732212545	-526.7685249376624	0.9919597989949749	35.24176896501518	C25H33NO8	[M + H]+	PFPMKZBSCJNBMC	InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23)18(28)13(3)8-9-22(21,25)30/h6-7,10,12-13,18-19,26,28,30-32H,8-9,11H2,1-5H3	Anhydroryanodine	CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(C(C(=C4C)C(C)C)OC(=O)C5=CC=CN5)O)O)C)O	-0.100000001	165552;44376085;49823973	PubChem class - safety and toxic;PubChem:(165552 44376085 49823973);PubMed	67108930	476.22844	630.3212854003906	7044_sirius_7451	7451
-9530	1	1	1	1	0.06052870420753052	-319.5624320367299	0.9999999999999999	69.61933330965712	C34H36N2O6	[M + H]+	DUBVXSGAOWUPMY	InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3	Lindoldhamine	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O	5.0999999	10370752;11957300;124511594;124511595	COCONUT:(CNP0151284);KNApSAcK:(25930);Natural Products:(UNPD180374 UNPD90374);PubChem:(10370752 11957300 124511594 124511595);SuperNatural:(SN00348214 SN00363419);MeSH:(10370752);PubMed;KEGG Mine	8593113174	569.26531	695.2725	8371_sirius_8924	8924
-9531	1	1	1	1	0.06047929824287786	-331.84460457147816	0.0	83.3005975445788	C13H21N3O4	[M + Na]+	OLVCTPPSXNRGKV	InChI=1S/C13H21N3O4/c1-8(14)11(17)15-6-2-4-9(15)12(18)16-7-3-5-10(16)13(19)20/h8-10H,2-7,14H2,1H3,(H,19,20)	L-Proline,L-alanyl-L-prolyl-	CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N	-0.577752233	90721;11558265;11323554;70414748	PubChem:(90721 11558265 11323554 70414748);NORMAN:(NS00050520)	262146	306.14153	214.8725	965_sirius_992	992
-9532	1	1	1	1	0.060463004503258984	-409.8122983067402	0.0	51.03247488701804	C33H55N5O6	[M + Na]+	RSKGZFLSRBPJST	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)	null	CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)C(C)CO)C)CN(C)C(=O)NC(C)C	4.0	44501134;44503610;44617396;44619756;49842961;46903782;54614737;54614777;54614872;54614874;54614898	PubChem:(44501134 44503610 44617396 44619756 49842961 46903782 54614737 54614777 54614872 54614874 54614898);PubMed;CHEBI:(123719 104655 110966 104787 104668 103729 117763 124047 117855 100415 111001)	98	640.40605	914.515625	11429_sirius_12251	12251
-9533	1	1	1	5	0.060374849556995305	-525.5290727553196	0.46884422110552765	28.938535188106044	C33H35N3O5	[M + H]+	SOKNZLZYAVIZKP	InChI=1S/C33H35N3O5/c1-5-16-41-27-15-12-22(17-28(27)40-4)25-19-36-29(37)20-35(18-21-10-13-23(39-3)14-11-21)32(38)33(36,2)31-30(25)24-8-6-7-9-26(24)34-31/h6-15,17,25,34H,5,16,18-20H2,1-4H3	null	CCCOC1=C(C=C(C=C1)C2CN3C(=O)CN(C(=O)C3(C4=C2C5=CC=CC=C5N4)C)CC6=CC=C(C=C6)OC)OC	4.9000001	4965162;16404522;95372969;95372970	COCONUT:(CNP0388817);PubChem:(4965162 16404522 95372969 95372970);ZINC bio:(ZINC70700726 ZINC70700728)	2105346	554.26581	518.1190624999999	4821_sirius_5022	5022
-9534	1	1	1	1	0.060254588106019684	-437.06165144580905	0.0	22.973811707592585	C20H28N2O7S	[M + H]+	XHHUSSSLQJSOHC	InChI=1S/C20H28N2O7S/c1-6-26-16(23)12-22(13-17(24)27-7-2)30-21(5)19(25)28-15-10-8-9-14-11-20(3,4)29-18(14)15/h8-10H,6-7,11-13H2,1-5H3	ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-(2-ethoxy-2-oxoethyl)amino]acetate	CCOC(=O)CN(CC(=O)OCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	3.73879004	3067956	PubChem:(3067956);PubChem class - safety and toxic	67108866	441.16972	353.89	2790_sirius_2872	2872
-9535	1	1	1	1	0.06024414371661291	-245.70032904894663	0.9999999999999999	70.02610996270795	C36H44O11	[M + H]+	MZPFKJUEPOCQPK	InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3	null	CCC(C)C(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)(C)O	4.69999981	101032509;102402014	COCONUT:(CNP0331974);Natural Products:(UNPD97080);PubChem:(101032509 102402014);SuperNatural:(SN00272014)	3178498	653.29761	877.8848936673674	10925_sirius_11699	11699
-9536	1	1	1	1	0.06011997037082724	-283.7790048081137	0.9999999999999999	60.7501793307701	C25H47NO2	[M + Na]+	ULQFKJPCAIGNKR	InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h23,26-28H,2-21H2,1H3	2-Hbhmn	CCCCCCCCCCCCCCCCNC1(C2CCC(=C1CO)C2)CO	6.80000019	131823	MeSH:(131823);PubChem:(131823);PubMed	70	416.35069	952.7534375	12074_sirius_12968	12968
-9537	1	1	2	2	0.06006338414166311	-803.8526479554693	0.9999999999999999	159.90911046830252	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.4283	849.8089868044854	10547_sirius_11296	11296
-9538	1	1	1	1	0.059926922771230975	-287.60125621421787	0.9999999999999999	9.353768280910636	C24H35NO3	[M + Na]+	YQEDSESCWJZLEZ	InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28)	null	CC1C2C(NC(=O)C23C(C=C(CCCC(=O)CCC3=O)C)C=C1C)CC(C)C	3.0999999	44471318	COCONUT:(CNP0208091);Natural Products:(UNPD50997);PubChem:(44471318);SuperNatural:(SN00239460)	3178498	408.25134	886.53734375	11041_sirius_11824	11824
-9539	1	1	2	2	0.05974646585917835	-415.7187974953014	0.9999999999999999	56.49404995597551	C17H21NO6	[M + H]+	OBNOKSXNVHPTQN	InChI=1S/C17H21NO6/c1-10(20)14-15(18(7-4-8-19)17(22)16(14)21)11-5-6-12(23-2)13(9-11)24-3/h5-6,9,15,19,21H,4,7-8H2,1-3H3	3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one	CC(=O)C1=C(C(=O)N(C1C2=CC(=C(C=C2)OC)OC)CCCO)O	0.899999976	3358643;7068126;7068127	COCONUT:(CNP0399624);PubChem:(3358643 7068126 7068127);SuperNatural:(SN00065033 SN00065032);ZINC bio:(ZINC03984464 ZINC03984466)	3153922	336.1449	432.40999999999997	3636_sirius_3753	3753
-9540	1	1	1	1	0.05967639335864132	-234.33449202605794	0.9999999999999999	96.38757148992079	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29527	975.7078191187375	12405_sirius_13338	13338
-9541	1	1	3	3	0.05961700877184005	-84.40148496487504	0.9999999999999999	76.71397843731607	C21H24O7	[M - H4O2 + H]+	VJOBNGRIBLNUKN	InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3	(+)-Medioresinol	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	2.29999995	181681;332425;4546425;11531249;13991178;10340221;92467540;101785450;124871763;124871764;133561836;138113862	COCONUT:(CNP0271621);KNApSAcK:(659);Natural Products:(UNPD23558 UNPD162877 UNPD23153);PubChem:(181681 332425 4546425 11531249 13991178 10340221 92467540 101785450 124871763 124871764 133561836 138113862);SuperNatural:(SN00014173 SN00014172 SN00014174 SN00157524 SN00002304 SN00347856 SN00273514);CHEBI:(67644);ZINC bio:(ZINC01574613 ZINC06735852 ZINC06735858 ZINC06735867);MeSH:(181681 332425 4546425 133561836 138113862);PubMed;KEGG Mine	8593121398	353.13865	573.4218359375	5861_sirius_6158	6158
-9542	1	1	1	1	0.059560533119054355	-143.76358825417202	0.9999999999999999	2134.1179427963166	C39H64O5	[M + H3N + H]+	OGEVDGPPHTZMPM	InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23,25,37,40H,3-5,7,9-10,15-16,21-22,24,26-36H2,1-2H3	Diacylglycerol(18:3n6/18:3n3)	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC	11.6000004	53478121	COCONUT:(CNP0209409);HMDB:(7279);PubChem:(53478121);SuperNatural:(SN00217114);YMDB Mine;PubChem class - bio and metabolites;Lipid:(DG(22:2_14:4))	38674628618	630.5098	993.8386935424805	12666_sirius_13658	13658
-9543	1	1	1	1	0.0592878327364883	-333.2331549218507	0.9994974874371859	22.663776359945388	C32H46N2O2	[M + Na]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	513.34589	906.90125	11327_sirius_12138	12138
-9544	1	1	1	1	0.059150781223207806	-181.73526019107177	0.9969849246231155	11.741044280471007	C10H14NO4P	[M + H]+	QZDIVQGQAXSUNQ	InChI=1S/C10H14NO4P/c1-3-16(14,4-2)15-10-8-6-5-7-9(10)11(12)13/h5-8H,3-4H2,1-2H3	Diethylphosphinic acid o-nitrophenyl ester	CCP(=O)(CC)OC1=CC=CC=C1[N+](=O)[O-]	2.43924761	24841572	PubChem:(24841572);PubChem class - safety and toxic	67108866	244.07439	703.3428125	8552_sirius_9122	9122
-9545	1	1	1	1	0.05902144943571649	-225.1145354077648	0.9999999999999999	15.112065883655927	C36H44O9	[M + Na]+	QCDUZQJTCDFJLU	InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC	4.30000019	53493834	COCONUT:(CNP0080186);PubChem:(53493834);PubMed	2097218	643.28993	1032.3860150554215	13049_sirius_14072	14072
-9546	1	1	1	3	0.05889488865066366	-117.92370922152263	0.8125628140703518	17.03833631251299	C17H33NO10	[M + H]+	CAEDWHXKVRBMQP	InChI=1S/C17H33NO10/c1-8-10(20)12(22)13(23)17(26-8)28-15-11(21)9(7-19)27-16(14(15)24)25-6-4-2-3-5-18/h8-17,19-24H,2-7,18H2,1H3	null	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCCCCN)CO)O)O)O)O	-3.0	71816584	PubChem:(71816584);CHEBI:(131885)	34	412.21885	233.3825	1146_sirius_1177	1177
-9547	1	1	1	1	0.05889368129515318	-647.2777327233771	0.9999999999999999	57.99486525815053	C29H43NO3	[M + H]+	ZKVHWSBWDRKUQM	InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33)	null	C1CC(=CC1CCCCCCC2CC(=CCCC(=O)[O-])CCC2C3=CC=C(C=C3)O)CC[NH3+]	0.0	""	COCONUT:(CNP0025420 CNP0098553);SuperNatural:(SN00164538)	3145728	454.33258	1000.5862500000001	12747_sirius_13746	13746
-9548	1	1	1	1	0.058824106312501304	-101.53203049142908	0.9999999999999999	116.3079403939838	C20H24O4	[M + H]+	OPAORDVBZRVVNQ	InChI=1S/C20H24O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-9,11-12,14,21-22H,10H2,1-4H3	Guaiacic acid	CC(CC1=CC(=C(C=C1)O)OC)C(=CC2=CC(=C(C=C2)O)OC)C	5.0	9905497;15559597;51136505;52316306;70922225;90473890;101678710	COCONUT:(CNP0309131);KNApSAcK:(585);Natural Products:(UNPD160399 UNPD213644 UNPD63913 UNPD194024);PubChem:(9905497 15559597 51136505 52316306 70922225 90473890 101678710);SuperNatural:(SN00039145 SN00039146 SN00224116);ZINC bio:(ZINC49181298 ZINC49181301);additional;Training Set	3727378	329.1752	667.6837499999999	7756_sirius_8228	8228
-9549	1	1	2	2	0.05880111661033072	-83.65832447271072	0.9999999999999999	117.67235801545897	C20H22O5	[M + H]+	RNTCLCBMCDZPHW	InChI=1S/C20H22O5/c1-5-7-13-9-15(23-3)19(21)17(11-13)25-18-12-14(8-6-2)10-16(24-4)20(18)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3	null	COC1=CC(=CC(=C1O)OC2=C(C(=CC(=C2)CC=C)OC)O)CC=C	4.73072338	""	COCONUT:(CNP0116566);Natural Products:(UNPD229896)	2129920	343.15445	602.714375	6442_sirius_6795	6795
-9550	1	3	1	2	0.05872123567098186	-271.392039411426	0.49899497487437194	57.65704483579797	C15H24N2O3	[M + Na]+	DHYFBYJAXSSJAF	InChI=1S/C15H24N2O3/c18-14-7-3-8-15(19)16(14)11-12-5-4-10-17(20)9-2-1-6-13(12)17/h12-13H,1-11H2	null	C1CC[N+]2(CCCC(C2C1)CN3C(=O)CCCC3=O)[O-]	0.600000024	101667015	COCONUT:(CNP0081317);KNApSAcK:(26292);Natural Products:(UNPD195861);PubChem:(101667015);SuperNatural:(SN00225215)	3178514	303.16866	611.4825	6647_sirius_7018	7018
-9551	1	1	1	2	0.0586719613395297	-141.67092739879584	0.8673366834170855	6.971069213867311	C18H18O3	[M + H]+	GVNHSMZHSWFYMB	InChI=1S/C18H18O3/c1-2-21-18(20)17(15-11-7-4-8-12-15)16(19)13-14-9-5-3-6-10-14/h3-12,17H,2,13H2,1H3	Oprea1_345132	CCOC(=O)C(C1=CC=CC=C1)C(=O)CC2=CC=CC=C2	3.5999999	95325;6934695;6934696	PubChem class - safety and toxic;PubChem:(95325 6934695 6934696);PubMed	67108930	283.13338	775.00125	9677_sirius_10348	10348
-9552	1	1	1	1	0.058605564238009805	-368.6350130745464	0.9999999999999999	114.65051409939294	C19H21NO4	[M + H]+	TXCLNDCLIMTSCP	InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3	1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one	CCCOC1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3	4.4000001	24208139	PubChem:(24208139);COCONUT:(CNP0010366)	2097154	328.15513	439.66703125	3751_sirius_3871	3871
-9553	1	1	1	1	0.05848280935077444	-550.8567027152244	0.9999999999999999	60.48286231627186	C31H43NO5	[M + H]+	SIVNPBIWWXXOEF	InChI=1S/C31H43NO5/c1-23(33)22-32-27-10-6-9-25(19-27)8-5-4-7-24-15-17-31(35,18-16-24)21-28(34)13-11-26-12-14-29(36-2)30(20-26)37-3/h6,9-10,12,14-15,17,19-20,23-24,32-33,35H,4-5,7-8,11,13,16,18,21-22H2,1-3H3	null	CC(CNC1=CC=CC(=C1)CCCCC2CCC(C=C2)(CC(=O)CCC3=CC(=C(C=C3)OC)OC)O)O	6.2552681	""	COCONUT:(CNP0198434);SuperNatural:(SN00174951)	3145728	510.32166	908.17046875	11345_sirius_12157	12157
-9554	1	7	1	3	0.05832334834091265	-711.8930364899592	0.053266331658291456	27.54449909011188	C33H38N2O7	[M + K]+	ZVCUJGLHJHWKBP	InChI=1S/C33H38N2O7/c1-18-14-22(36)26-23(39-18)16-24-25(27(26)37)21-10-3-4-13-33-30(38)40-28(21)31(2,41-24)11-5-6-12-32(33,42-33)17-19-8-7-9-20(15-19)29(34)35/h7-9,14-16,21,28-29,37H,3-6,10-13,17,34-35H2,1-2H3	null	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC4(CCCCC5(C6(O5)CCCCC3C4OC6=O)CC7=CC(=CC=C7)C(N)N)C)O	4.33930826	""	COCONUT:(CNP0011897 CNP0422219)	2097152	613.23142	673.4046093750001	7957_sirius_8458	8458
-9555	1	1	1	1	0.05831889339254918	-183.26583790462354	0.9969849246231155	7.241729909992355	C15H19NO2	[M + Na]+	ASYJSBPNAIDUHX	InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3	1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol	COC1=CC=C(C=C1)C(C#N)C2(CCCCC2)O	3.0999999	9899621;29921588;29921590;45038742;59838682	PubChem:(9899621 29921588 29921590 45038742 59838682);PubChem class - safety and toxic	67108866	268.13114	562.644248046875	5693_sirius_5971	5971
-9556	1	1	1	1	0.058265382240545026	-287.756891671086	0.0	53.68516991331658	C15H10ClN3O4	[M + H]+	LQPHQGHPVQYLEK	InChI=1S/C15H10ClN3O4/c16-9-5-6-12(13(7-9)19(22)23)17-8-18-14(20)10-3-1-2-4-11(10)15(18)21/h1-7,17H,8H2	2-[(4-chloro-2-nitroanilino)methyl]isoindole-1,3-dione	C1=CC=C2C(=C1)C(=O)N(C2=O)CNC3=C(C=C(C=C3)Cl)[N+](=O)[O-]	3.70000005	4464733	COCONUT:(CNP0036107);PubChem:(4464733);SuperNatural:(SN00130975);ZINC bio:(ZINC04566499)	3153922	332.0434	585.36666015625	6115_sirius_6446	6446
-9557	1	1	1	2	0.05825922993294481	-144.66458026993817	0.977889447236181	21.76912732638698	C24H30O8	[M + K]+	DZADNPBYQBBZIK	InChI=1S/C24H30O8/c1-15(25)31-13-19(9-17-5-7-21(27)23(11-17)29-3)20(14-32-16(2)26)10-18-6-8-22(28)24(12-18)30-4/h5-8,11-12,19-20,27-28H,9-10,13-14H2,1-4H3	null	CC(=O)OCC(CC1=CC(=C(C=C1)O)OC)C(CC2=CC(=C(C=C2)O)OC)COC(=O)C	3.70000005	10742020	COCONUT:(CNP0328524);Natural Products:(UNPD92299);PubChem:(10742020);SuperNatural:(SN00276197)	3178498	485.15789	664.6278125	7681_sirius_8145	8145
-9558	1	1	1	1	0.058253471067946296	-257.47302577013534	0.9999999999999999	77.2864673023633	C11H22N2O4S	[M + H]+	BRVCEELCUWZHAG	InChI=1S/C11H22N2O4S/c1-18(15,16)12-6-10-11(14)9(7-17-10)13-8-4-2-3-5-8/h8-14H,2-7H2,1H3	null	CS(=O)(=O)NCC1C(C(CO1)NC2CCCC2)O	-0.100000001	96357299	PubChem:(96357299);COCONUT:(CNP0299098)	2097154	279.13661	642.920390625	7337_sirius_7783	7783
-9559	1	5	1	1	0.058217994547240644	-290.29333639803633	0.5291457286432161	26.02789653234941	C38H42N2O6	[M + Na]+	UUURWWVPMHAACP	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	Thalmidine	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	6.69999981	100230;320712;16395306;95907257;131664921	COCONUT:(CNP0357155);KNApSAcK:(1888);Natural Products:(UNPD17280 UNPD68318);PubChem:(100230 320712 16395306 95907257 131664921);SuperNatural:(SN00382871 SN00105568);CHEBI:(38);ZINC bio:(ZINC70664863);KEGG:(C09590);PubChem class - safety and toxic	70295858	645.29425	746.989033203125	9310_sirius_9951	9951
-9560	1	1	1	1	0.058155293959179476	-450.8360854608684	0.9999999999999999	74.68657544857963	C29H35NO8	[M - H2O + H]+	MPPSSZWVJZPPHO	InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)	2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid	CC(=O)OC1CC(C(C2C1(C(=O)C(CC2OC(=O)C3=CC=CC=C3)(C)C=C)O)(C)CC#N)C(C)(C)C(=O)O	3.5	10256306;15548729;101180846	COCONUT:(CNP0127856);KNApSAcK:(44973);Natural Products:(UNPD44743);PubChem:(10256306 15548729 101180846)	2129938	508.23411	536.02466796875	5199_sirius_5427	5427
-9561	1	1	1	1	0.0581261504354184	-774.9882769262284	0.9999999999999999	30.09025775836866	C32H38N2O10	[M + H]+	ZUBQVJFXYLLDEO	InChI=1S/C32H39N2O10/c1-18-11-24(36)21-12-19-13-29(31(2,20-5-3-4-6-20)43-26(19)14-27(21)42-18)44-41-16-28(38)32(40,30(39)25(37)15-35)17-34-10-8-22-23(34)7-9-33-22/h7-12,14,20,25,28-30,35,37-40H,3-6,13,15-17H2,1-2H3/q+1	null	CC1=CC(=O)C2=C(O1)C=C3C(=C2)CC(C(O3)(C)C4CCCC4)OOCC(C(C[N+]5=C6C=CN=C6C=C5)(C(C(CO)O)O)O)O	2.01669097	""	COCONUT:(CNP0058160);SuperNatural:(SN00173876)	3145728	611.26056	567.87865234375	5773_sirius_6064	6064
-9562	1	2	1	2	0.058109331169793596	-332.04784666557	0.2	143.65232500959883	C26H29N3O4	[M + K]+	GWGVRSGTEMJMNU	InChI=1S/C26H29N3O4/c1-16(2)33-13-7-12-27-26(30)22-15-19-18-8-5-6-9-21(18)28-24(19)25(29-22)20-14-17(31-3)10-11-23(20)32-4/h5-6,8-11,14-16,28H,7,12-13H2,1-4H3,(H,27,30)	1-(2,5-dimethoxyphenyl)-N-(3-propan-2-yloxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide	CC(C)OCCCNC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C4=C(C=CC(=C4)OC)OC	4.5	5580103	COCONUT:(CNP0387392);PubChem:(5580103);ZINC bio:(ZINC02138140)	2105346	486.17877	836.442197265625	10378_sirius_11120	11120
-9563	1	1	1	1	0.05808680687281341	-401.88126425138324	0.9999999999999999	116.33589554865543	C33H48N2O2	[M + H]+	OCJADZHGQNQVFF	InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3	Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.4000001	204907	PubChem:(204907);PubChem class - safety and toxic	67108866	505.37962	963.765859375	12262_sirius_13178	13178
-9564	1	1	1	2	0.05786681682425948	-248.59282889081132	0.9658291457286433	148.05378048989516	C10H7NO5S	[M + H]+	GASPSNIEUBWWJU	InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)	2-nitroso-4-sulfonaphthalen-1-olate	C1=CC=C2C(=C1)C(=CC(=C2O)N=O)S(=O)(=O)O	1.5	77257;4486846;5072298;21236091	NORMAN:(NS00030102);MeSH:(77257);PubChem class - safety and toxic;PubChem:(77257 4486846 5072298 21236091);PubMed	67371078	254.01135	73.988125	410_sirius_418	418
-9565	1	1	1	1	0.05783379888020194	-241.4057619789236	0.9999999999999999	83.2354275201596	C29H28O7	[M + Na]+	POXCDQNGAHXIEU	InChI=1S/C29H28O7/c1-29(2,3)19-9-7-18(8-10-19)28(31)35-20-11-12-21-22(16-20)36-23(26(21)30)13-17-14-24(32-4)27(34-6)25(15-17)33-5/h7-16H,1-6H3	[3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-tert-butylbenzoate	CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)O3	6.5999999	1757893;3680577	COCONUT:(CNP0378958);PubChem:(1757893 3680577);SuperNatural:(SN00082334);ZINC bio:(ZINC08917835)	3153922	511.17315	599.46	6365_sirius_6710	6710
-9566	1	1	1	1	0.057531454662301425	-387.0956564198899	0.9999999999999999	68.28801059521562	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36386	803.76875	9983_sirius_10690	10690
-9567	1	1	1	1	0.05739786969334083	-277.752206781034	0.9999999999999999	35.48049039503301	C13H26N2O4S	[M + H]+	ZPJFNJKFNTZLBA	InChI=1S/C13H26N2O4S/c1-4-11-10-15(20(3,17)18)7-5-12(11)9-13(16)14-6-8-19-2/h11-12H,4-10H2,1-3H3,(H,14,16)	2-[(3R,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]-N-(2-methoxyethyl)acetamide	CCC1CN(CCC1CC(=O)NCCOC)S(=O)(=O)C	0.200000003	11912289	COCONUT:(CNP0024407);PubChem:(11912289);SuperNatural:(SN00012408);ZINC bio:(ZINC05414196)	3153922	307.16928	207.63523437499998	908_sirius_934	934
-9568	1	1	1	1	0.05726778234363141	-372.52439046236225	0.0	49.81493054247754	C19H15N3O6	[M + K]+	VKTJNYOGRNYMQC	InChI=1S/C19H15N3O6/c1-11-7-17(23)27-15-8-12(4-5-14(11)15)26-10-16-21-19(28-22-16)18(24)20-9-13-3-2-6-25-13/h2-8H,9-10H2,1H3,(H,20,24)	N-(furan-2-ylmethyl)-3-{[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-1,2,4-oxadiazole-5-carboxamide	CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=NOC(=N3)C(=O)NCC4=CC=CO4	1.70000005	29140526	PubChem:(29140526);COCONUT:(CNP0322714)	2097154	420.05905	529.9818359374999	5027_sirius_5238	5238
-9569	1	1	1	1	0.05719005082294253	-367.02700121583007	0.9999999999999999	73.97600529967274	C17H21NO3S	[M + H]+	IWBBTXUKMRJOBR	InChI=1S/C17H21NO3S/c1-22-14-11-17(20)21-13-6-5-12-18-16(19)10-9-15-7-3-2-4-8-15/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,18,19)	null	CSC=CC(=O)OCCCCNC(=O)C=CC1=CC=CC=C1	3.0	101844308;101844309;101844310	COCONUT:(CNP0414677);KNApSAcK:(33961);Natural Products:(UNPD156953 UNPD60068 UNPD71718);PubChem:(101844308 101844309 101844310);SuperNatural:(SN00391786 SN00394055 SN00307106)	3178514	320.13207	602.13421875	6415_sirius_6764	6764
-9570	1	4	1	5	0.05696731760126248	-414.5578135257582	0.03969849246231156	61.76194764781983	C16H19NO5S	[M + K]+	ZPHHWDJVJHTZHN	InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19)	null	COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)NCCCCC(=O)O	2.29999995	134158374	PubChem:(134158374);PubChem class - bio and metabolites	16777218	376.06114	713.5920703125	8798_sirius_9388	9388
-9571	1	2	1	1	0.056781490381633395	-565.9949986387617	0.9849246231155779	27.056999112344734	C29H34N2O10	[M + H]+	BCZUKSPCTWDWMV	InChI=1S/C29H34N2O10/c1-19-12-13-21-7-4-11-26-28(21)29(35)40-23(10-5-8-22(30)9-6-16-38-31(36-3)41-26)17-27(34)39-24(14-15-25(19)33)18-37-20(2)32/h4-9,11-12,14-16,23-25,33H,10,13,17-18,30H2,1-3H3	null	CC1=CCC2=C3C(=CC=C2)ON(OC=CC=C(C=CCC(CC(=O)OC(C=CC1O)COC(=O)C)OC3=O)N)OC	3.79999995	21773594	COCONUT:(CNP0338628);Natural Products:(UNPD5073);PubChem:(21773594);SuperNatural:(SN00350671)	3178498	571.22944	491.3425	4416_sirius_4581	4581
-9572	1	1	1	1	0.05677375672163843	-232.13762025073538	0.0	60.52391476418935	C12H18N2O4S	[M + H]+	LOQYWMRGJGVYGX	InChI=1S/C12H18N2O4S/c1-4-18-12(15)13-10-5-7-11(8-6-10)19(16,17)14-9(2)3/h5-9,14H,4H2,1-3H3,(H,13,15)	ethyl N-[4-(propan-2-ylsulfamoyl)phenyl]carbamate	CCOC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(C)C	1.60000002	3067698	PubChem:(3067698);PubChem class - safety and toxic	67108866	287.10651	75.77468309775227	493_sirius_504	504
-9573	1	1	3	3	0.05670074908786891	-121.02138997608911	0.9999999999999999	151.4653353620551	C18H14O4	[M + H]+	DXOCHFDLWWHNBR	InChI=1S/C18H14O4/c19-15(13-7-3-1-4-8-13)11-17(21)18(22)12-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2	Ambcb5105795	C1=CC=C(C=C1)C(=O)CC(=O)C(=O)CC(=O)C2=CC=CC=C2	2.5999999	316187	PubChem:(316187);PubChem class - safety and toxic	67108866	295.09694	524.9134176254272	4954_sirius_5163	5163
-9574	1	1	1	1	0.05664942507416293	-283.4538285755629	0.9999999999999999	166.85715213032665	C19H35NO	[M + H]+	DZFRYNPJLZCKSC	InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2	ACMC-20lqga	C1CCC(CC1)C(CC2CCCCN2)C3CCC(CC3)O	4.9000001	29981872;29981868;29981876;29981880;45039484;46781856;131769924	HMDB:(60644 61155);Training Set;PubChem:(29981872 29981868 29981876 29981880 45039484 46781856 131769924);additional	540682	294.27961	918.1624461772805	11497_sirius_12330	12330
-9575	1	5	1	4	0.056625090868470666	-162.6498043724638	0.04974874371859297	2.8980981875521827	C13H23NO9	[M + K]+	BUPUCDUZUNSEOP	InChI=1S/C13H23NO9/c1-3-22-12(20)13(21)4-7(17)9(14-6(2)16)11(23-13)10(19)8(18)5-15/h7-11,15,17-19,21H,3-5H2,1-2H3,(H,14,16)	ethyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate	CCOC(=O)C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)O	-2.79999995	53702090;53239786;75986680;135365325	PubChem:(53702090 53239786 75986680 135365325);CHEBI:(62290)	34	376.09922	520.3925	4868_sirius_5072	5072
-9576	1	1	1	1	0.05658598749932002	-205.04567615914442	0.0	49.257620035645395	C19H14N4O4	[M + H]+	SINHYEPWLIMAIO	InChI=1S/C19H14N4O4/c24-22(25)17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)21-20-16-8-12-18(13-9-16)23(26)27/h1-13,20H	null	C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]	5.0999999	71673951	COCONUT:(CNP0058645);PubChem:(71673951);SuperNatural:(SN00139637);ZINC bio:(ZINC68581855)	3153922	363.10932	299.05000000000007	2036_sirius_2091	2091
-9577	1	1	1	1	0.05651462934473414	-669.6539283114585	0.9999999999999999	84.41512374514838	C29H43NO3	[M + H]+	ZKVHWSBWDRKUQM	InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33)	null	C1CC(=CC1CCCCCCC2CC(=CCCC(=O)[O-])CCC2C3=CC=C(C=C3)O)CC[NH3+]	0.0	""	COCONUT:(CNP0025420 CNP0098553);SuperNatural:(SN00164538)	3145728	454.33203	1010.1858392816782	12865_sirius_13878	13878
-9578	1	2	1	5	0.05646486983015547	-321.06357167854424	0.31005025125628144	66.48003060042979	C11H16ClN5O	[M + Na]+	GCCIEYREZAEICY	InChI=1S/C11H16ClN5O/c1-8(2)13-14-10-7-9(11(12)16-15-10)17-3-5-18-6-4-17/h7H,3-6H2,1-2H3,(H,14,15)	2-Propanone, 2-(6-chloro-5-morpholinopyridazin-3-yl)hydrazone	CC(=NNC1=NN=C(C(=C1)N2CCOCC2)Cl)C	1.10000002	6410606	PubChem:(6410606);PubChem class - safety and toxic	67108866	292.095	564.046591796875	5720_sirius_6002	6002
-9579	1	1	1	1	0.056383531042786185	-373.46101776766346	0.9989949748743718	59.633212053265524	C32H32N2O5	[M + H]+	HAZPFJVNCCGKRX	InChI=1S/C32H32N2O5/c35-31(33(27-13-5-1-6-14-27)28-15-7-2-8-16-28)25-38-23-21-37-22-24-39-26-32(36)34(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20H,21-26H2	Acetamide, 2,2''-[oxybis(2,1-ethanediyloxy)]bis[N,N-diphenyl-	C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)COCCOCCOCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4	5.0999999	620272	COCONUT:(CNP0144049);PubChem:(620272);SuperNatural:(SN00135050);ZINC bio:(ZINC32265856)	3153922	525.23883	571.14798828125	5807_sirius_6100	6100
-9580	1	1	1	1	0.05637719620463893	-130.19813330312286	0.9999999999999999	52.22934126632191	C14H10O3	[M + H]+	GXZZHLULZRMUQC	InChI=1S/C14H10O3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-10H	ACMC-20amvx	C1=CC(=CC=C1C=O)OC2=CC=C(C=C2)C=O	2.92537236	11368119	PubChem:(11368119);PubChem class - safety and toxic	67108866	227.07074	648.9399023234844	7472_sirius_7923	7923
-9581	1	1	1	1	0.05632635006459347	-554.4595169977746	0.9999999999999999	68.10432952960353	C12H17NO7S	[M + H]+	HQCPELKWFSRTDI	InChI=1S/C12H17NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-19H,5H2	4-(dihydroxyamino)phenyl 1-thiohexopyranoside	C1=CC(=CC=C1N(O)O)SC2C(C(C(C(O2)CO)O)O)O	-0.600000024	4683;5289213	PubChem:(4683 5289213);PubChem class - bio and metabolites	16777218	320.07859	452.11	3907_sirius_4037	4037
-9582	1	1	1	1	0.056221222881510276	-343.5814766444757	0.9999999999999999	67.45639411243502	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36369	857.76	10666_sirius_11426	11426
-9583	1	1	1	1	0.05617344261872184	-433.2129031482711	0.9999999999999999	76.4603329102068	C28H43NO3	[M + H]+	COGZGMNTPXRPRY	InChI=1S/C28H43NO3/c1-2-3-7-14-25(30)19-17-24-18-20-27(31)26(24)15-10-4-5-11-16-28(32)29-22-21-23-12-8-6-9-13-23/h6,8-9,12-13,17,19,24-26,30H,2-5,7,10-11,14-16,18,20-22H2,1H3,(H,29,32)	15-hydroxy-9-oxo-N-(2-phenylethyl)prost-13-en-1-amide	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)NCCC2=CC=CC=C2)O	5.9000001	3386313;16397180;71964305;135639142	COCONUT:(CNP0368114);PubChem:(3386313 16397180 71964305 135639142);SuperNatural:(SN00086577);ZINC bio:(ZINC12660087)	3153922	442.33183	972.463359375	12371_sirius_13299	13299
-9584	1	1	1	3	0.05617132074719444	-395.55429959680333	0.20703517587939696	36.793500620408366	C14H25N5O2S	[M + Na]+	WDEVTYTUQHLYHJ	InChI=1S/C14H25N5O2S/c1-3-19(11-7-4-5-8-12(11)20)13(21)9-6-10-22-14-15-16-17-18(14)2/h11-12,20H,3-10H2,1-2H3	N-ethyl-N-(2-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide	CCN(C1CCCCC1O)C(=O)CCCSC2=NN=NN2C	1.20000005	3062257	PubChem:(3062257);PubChem class - safety and toxic	67108866	350.16359	675.73	8026_sirius_8533	8533
-9585	1	1	1	1	0.05606367455988952	-358.3736942911047	0.9999999999999999	81.62536947682895	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36379	898.0964188003541	11195_sirius_11988	11988
-9586	1	1	3	3	0.0560605949491046	-134.74686236821913	0.9999999999999999	159.92228673953937	C14H16O4	[M + H]+	YAHUDNWHZFLCBN	InChI=1S/C14H16O4/c1-3-17-10-12(14(16)18-4-2)13(15)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3	Ethyl 2-benzoyl-3-ethoxyacrylate	CCOC=C(C(=O)C1=CC=CC=C1)C(=O)OCC	2.5999999	98006;3034576;5356861	PubChem:(98006 3034576 5356861);NORMAN:(NS00058820)	262146	249.11273	253.37625	1369_sirius_1403	1403
-9587	1	1	1	1	0.05606040321250016	-462.90203260146063	0.9999999999999999	45.9262995420288	C25H38N2O3	[M + H]+	OCWNJKXTVWVEMV	InChI=1S/C25H38N2O3/c28-21(13-26-22(29)24-7-15-1-16(8-24)3-17(2-15)9-24)14-27-23(30)25-10-18-4-19(11-25)6-20(5-18)12-25/h15-21,28H,1-14H2,(H,26,29)(H,27,30)	N-[3-(adamantane-1-carbonylamino)-2-hydroxypropyl]adamantane-1-carboxamide	C1C2CC3CC1CC(C2)(C3)C(=O)NCC(CNC(=O)C45CC6CC(C4)CC(C6)C5)O	3.4000001	3071720	PubChem:(3071720);PubChem class - safety and toxic	67108866	415.29593	828.711875	10278_sirius_11012	11012
-9588	1	1	1	6	0.05600861841226749	-706.180571820738	0.9597989949748742	54.42992491382602	C20H33N5O6	[M + H]+	SVUJMGKJQRUHGL	InChI=1S/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26)	methyl (2R)-2-[[(2S)-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate	CC(C(=O)OC)NC(=O)C1CN(CCN1C(=O)N2CCOCC2)C(=O)C3CCNCC3	-1.60000002	7663957;7663958	COCONUT:(CNP0052386);PubChem:(7663957 7663958);SuperNatural:(SN00011997);ZINC bio:(ZINC05398621)	3153922	440.2497	286.76	1841_sirius_1890	1890
-9589	1	2	1	2	0.05599854522236191	-210.64697872595997	0.014070351758793969	39.93151049340377	C19H13NO3	[M + Na]+	IXRSRSAIQNFEBQ	InChI=1S/C19H13NO3/c21-19(11-8-14-4-3-7-18(12-14)20(22)23)17-10-9-15-5-1-2-6-16(15)13-17/h1-13H	3-(3-Nitrophenyl)-2''-acrylonaphthone	C1=CC=C2C=C(C=CC2=C1)C(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]	4.80000019	581558;5371608;12353695	PubChem class - safety and toxic;PubChem:(581558 5371608 12353695);PubMed	67108930	326.07924	643.225	7343_sirius_7789	7789
-9590	1	1	1	1	0.05595956620109913	-400.35026463268304	0.9999999999999999	146.14545546092768	C21H23NO7	[M + H]+	RVXIFZWWLUCACR	InChI=1S/C21H23NO7/c1-27-17-7-5-12-13(9-15(17)24)14(22-18(26)10-23)6-4-11-8-16(25)20(28-2)21(29-3)19(11)12/h5,7-9,14,23,25H,4,6,10H2,1-3H3,(H,22,26)	null	COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)CO	1.64700556	""	COCONUT:(CNP0208530);Natural Products:(UNPD126091);SuperNatural:(SN00236315)	3178496	402.15522	729.825	9072_sirius_9691	9691
-9591	1	1	1	1	0.05592497727477346	-373.42548738230334	0.9999999999999999	85.47089978705776	C24H43NO2	[M + H]+	IBWKUNFSCAKUJN	InChI=1S/C24H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-18-24(19-17-22)27-21-23(26)20-25(2,3)4/h16-19,23,26H,5-15,20-21H2,1-4H3/q+1	[3-(4-dodecylphenoxy)-2-hydroxypropyl]-trimethylazanium	CCCCCCCCCCCCC1=CC=C(C=C1)OCC(C[N+](C)(C)C)O	7.5	109349	PubChem:(109349);NORMAN:(NS00062084)	262146	378.33725	942.43169921875	11889_sirius_12765	12765
-9592	1	1	1	1	0.05589973652216278	-259.3939182144157	0.9999999999999999	114.37146633384786	C19H35NO	[M + H]+	GBYHFQJWSDARAM	InChI=1S/C19H35NO/c1-16(2)9-11-18(5,6)13-20(15-21)14-19(7,8)12-10-17(3)4/h9-10,15H,11-14H2,1-8H3	CBMicro_049322	CC(=CCC(C)(C)CN(CC(C)(C)CC=C(C)C)C=O)C	6.0	2872358	COCONUT:(CNP0368197);PubChem:(2872358);SuperNatural:(SN00068761);ZINC bio:(ZINC04028813)	3153922	294.27952	954.05125	12095_sirius_12993	12993
-9593	1	1	1	1	0.05586693878073082	-366.24592812412243	0.0	85.80448644721622	C32H48N2O2	[M + H]+	IVODSFSWEHIWMB	InChI=1S/C32H48N2O2/c35-31(33(27-16-5-1-6-17-27)28-18-7-2-8-19-28)25-14-13-15-26(24-25)32(36)34(29-20-9-3-10-21-29)30-22-11-4-12-23-30/h13-15,24,27-30H,1-12,16-23H2	1,3-Benzenedicarboxamide, N,N,N'',N''-tetracyclohexyl-	C1CCC(CC1)N(C2CCCCC2)C(=O)C3=CC(=CC=C3)C(=O)N(C4CCCCC4)C5CCCCC5	8.10000038	4152020	PubChem:(4152020);PubChem class - safety and toxic	67108866	493.37951	958.401875	12172_sirius_13078	13078
-9594	1	2	1	2	0.055808767392782406	-534.9182528165902	0.31809045226130656	88.89845898748483	C13H15N7O3	[M - H2O + H]+	SNHBMGKKZPZLHZ	InChI=1S/C13H15N7O3/c1-19-9-13(16-11(22)18-17-9,10(21)20(2)12(19)23)6-3-4-7(14)8(15)5-6/h3-5H,14-15H2,1-2H3,(H2,16,18,22)	4a-(3,4-diaminophenyl)-6,8-dimethyl-2,4-dihydropyrimido[5,4-e][1,2,4]triazine-3,5,7-trione	CN1C2=NNC(=O)NC2(C(=O)N(C1=O)C)C3=CC(=C(C=C3)N)N	-1.39999998	3087151	PubChem:(3087151);PubChem class - safety and toxic	67108866	300.12127	529.679931640625	5079_sirius_5298	5298
-9595	1	1	1	1	0.055700102171498005	-457.11541483991186	0.9999999999999999	88.64682994384695	C26H39NO4	[M + H]+	MHXQPPSIBAHEII	InChI=1S/C26H39NO4/c1-26(2)19-15-23(26)22(8-6-4-5-7-9-25(29)30)24(16-19)27-17-20(28)14-18-10-12-21(31-3)13-11-18/h4,6,10-13,19-20,22-24,27-28H,5,7-9,14-17H2,1-3H3,(H,29,30)	9,10-Dimethylmethano-11,12-methano-16-(4-methoxyphenyl)-13,14-dihydro-13-aza-15-tetranorthromboxane A2	CC1(C2CC1C(C(C2)NCC(CC3=CC=C(C=C3)OC)O)CC=CCCCC(=O)O)C	2.4000001	6438839	MeSH:(6438839);PubChem:(6438839);PubMed	70	430.29571	882.6744531249999	10998_sirius_11777	11777
-9596	1	1	1	1	0.055654263854516356	-382.9658547837646	0.9999999999999999	43.63311568964136	C19H23NO4S	[M + H]+	NLKFAKHIQMYIPZ	InChI=1S/C19H23NO4S/c1-3-4-5-13-24-19(21)16-7-6-8-17(14-16)20-25(22,23)18-11-9-15(2)10-12-18/h6-12,14,20H,3-5,13H2,1-2H3	null	CCCCCOC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C	4.82745123	""	COCONUT:(CNP0112263);SuperNatural:(SN00142170)	3145728	362.14258	537.6271278285981	5222_sirius_5450	5450
-9597	1	2	1	1	0.055626663091492404	-534.7063885762237	0.9979899497487437	10.800611131920883	C36H53NO7	[M + H]+	DPIUYTPGQBRNHI	InChI=1S/C36H53NO7/c1-23(2)14-17-32-28(7)35(40)36(41)37-29-12-10-9-11-13-30(42-8)21-27(6)26(5)16-15-24(3)18-31(43-34(39)22-29)19-25(4)20-33(38)44-32/h14-17,19,22-23,28,30-32,35,40H,6,9-13,18,20-21H2,1-5,7-8H3,(H,37,41)	null	CC1C(OC(=O)CC(=CC2CC(=CC=C(C(=C)CC(CCCCCC(=CC(=O)O2)NC(=O)C1O)OC)C)C)C)C=CC(C)C	5.5	10651394;10746321;119080539;119080541	COCONUT:(CNP0418528);Natural Products:(UNPD194985);PubChem:(10651394 10746321 119080539 119080541);SuperNatural:(SN00350380)	3178498	612.3907	955.9749999999999	12116_sirius_13017	13017
-9598	1	1	1	1	0.055620046889616664	-106.20249784630231	0.9999999999999999	154.385920119597	C12H14O3	[M + H]+	ZCZUDOBLRMXOGV	InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3	6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one	CC1(CC(=O)C2=C(O1)C=CC(=C2)OC)C	2.0	12531626	COCONUT:(CNP0155273);HMDB:(41410);KNApSAcK:(42065);Natural Products:(UNPD191672);PubChem:(12531626);SuperNatural:(SN00330248);ZINC bio:(ZINC13460734);PubChem class - bio and metabolites;Training Set;PubMed	19980378	207.10196	1025.6568750000001	13004_sirius_14025	14025
-9599	1	1	1	9	0.05558101040174201	-440.1917739558258	0.3728643216080402	13.902589761287347	C28H43N3O3	[M + H]+	KIHKLVLVUZRGHS	InChI=1S/C28H43N3O3/c1-26(2)19-23(29-25(33)20-8-10-21(11-9-20)30(4)5)28(15-14-27(3,34)18-22(26)28)13-12-24(32)31-16-6-7-17-31/h8-11,22-23,34H,6-7,12-19H2,1-5H3,(H,29,33)	null	CC1(CC(C2(C1CC(CC2)(C)O)CCC(=O)N3CCCC3)NC(=O)C4=CC=C(C=C4)N(C)C)C	3.79999995	25317962	COCONUT:(CNP0030903);PubChem:(25317962);SuperNatural:(SN00018422);ZINC bio:(ZINC12490906)	3153922	470.3381	918.2609375	11521_sirius_12357	12357
-9600	1	1	1	1	0.055570272381225555	-362.3378428411293	0.9999999999999999	78.92409301079921	C28H41NO4	[M + H]+	RKYFWPSOBJJQDL	InChI=1S/C28H41NO4/c1-4-29-24-13-10-12-22(19-24)11-8-6-5-7-9-14-25(30)21-26(31)17-15-23-16-18-27(32-2)28(20-23)33-3/h10,12-13,16,18-20,25,29-30H,4-9,11,14-15,17,21H2,1-3H3	null	CCNC1=CC=CC(=C1)CCCCCCCC(CC(=O)CCC2=CC(=C(C=C2)OC)OC)O	6.93593264	""	COCONUT:(CNP0422751);SuperNatural:(SN00174973)	3145728	456.3115	862.50875	10740_sirius_11508	11508
-9601	1	1	1	1	0.055560119473409816	-622.7535775721007	0.9999999999999999	29.357206798336733	C31H46N2O3	[M + H]+	PSKNBNSRJUHJPU	InChI=1S/C31H46N2O3/c1-4-14-33-20-23-19-25(35)18-22-8-6-10-28-30(32,13-15-34)27-11-12-31(28,36-29(27,2)3)24-9-5-7-21(16-24)17-26(22)23/h18-19,21,24,27-28,33-35H,4-5,7-9,11-17,20,32H2,1-3H3	null	CCCNCC1=CC(=CC2=C1CC3CCCC(C3)C45CCC(C(O4)(C)C)C(C5C#CC2)(CCO)N)O	4.95292854	""	COCONUT:(CNP0046853 CNP0399349)	2097152	495.35861	963.9436718750001	12251_sirius_13167	13167
-9602	1	1	1	3	0.055470765635280375	-785.6415200757732	0.9999999999999999	87.73951948849287	C41H48N2O8	[M - H4O2 + H]+	BWMIXNFPFRIESN	InChI=1S/C41H49N2O8/c1-42-17-15-28-30(22-37-41(39(28)47-7)50-24-49-37)32(42)19-25-9-12-27(13-10-25)51-35-21-26(11-14-34(35)44-4)20-33-31-23-36(45-5)40(48-8)38(46-6)29(31)16-18-43(33,2)3/h9-14,21-23,32-33H,15-20,24H2,1-8H3/q+1	9-methoxy-5-[[4-[2-methoxy-5-[(5,6,7-trimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline	CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)OC)OC)OC)OC)OCO3)OC	6.9000001	430160;20056346;96582596;96582597	PubChem:(430160 20056346 96582596 96582597);Natural Products:(UNPD124700)	32770	661.32842	815.3078125	10122_sirius_10842	10842
-9603	1	1	1	1	0.055456260524872965	-362.62570994534474	0.9999999999999999	69.34169553922554	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36377	843.7574420166015	10462_sirius_11205	11205
-9604	1	2	2	2	0.05540556947533948	-947.2703427789065	0.9999999999999999	150.8567802106705	C38H55N3O4	[M + H]+	AQHOPRSGXVRFNQ	InChI=1S/C38H54N3O4/c1-2-27-8-6-9-29(14-11-27)34(44)26-31(42)15-12-28-13-16-33(43)35(24-28)45-23-18-32(30-17-22-41-37(39)25-30)38(19-4-3-5-20-38)36-10-7-21-40-36/h7,10,13,16-17,21-22,24-25,27,29,31-32,34,42-44H,2-6,8-9,11-12,14-15,18-20,23,26H2,1H3,(H2,39,41)/q-1	null	CCC1CCCC(CC1)C(CC(CCC2=CC(=C(C=C2)O)OCCC(C3=CC(=NC=C3)N)C4(CCCCC4)C5=CC=C[N-]5)O)O	0.0	""	COCONUT:(CNP0006798)	2097152	618.42785	863.116352731477	10745_sirius_11514	11514
-9605	1	1	1	1	0.05539487325052511	-281.5835327027405	0.9999999999999999	66.22346600098754	C10H21NO5	[M + H]+	HJVUQIHMNQMRIV	InChI=1S/C10H21NO5/c1-6-7(12)8(13)9(14)10(16-6)15-5-3-2-4-11/h6-10,12-14H,2-5,11H2,1H3	null	CC1C(C(C(C(O1)OCCCCN)O)O)O	-1.79999995	132472362	PubChem:(132472362);CHEBI:(140447)	34	236.14956	63.2437890625	239_sirius_247	247
-9606	1	3	1	1	0.055233982027951004	-763.5204016161223	0.9999999999999999	53.826267476880496	C38H49N3O6	[M + H]+	LCHXZVDIUAWDJA	InChI=1S/C38H48N3O6/c1-3-25-8-4-5-9-26(25)10-6-12-31(43)36(46)32(44)14-13-24-20-30(35(45)33(21-24)47-2)34-28-16-19-41-37(39)29(28)15-17-38(34,23-42)22-27-11-7-18-40-27/h7,11,15-21,25-26,34,36,42,45-46H,3-6,8-10,12-14,22-23H2,1-2H3,(H2,39,41)/q-1	null	CCC1CCCCC1CCCC(=O)C(C(=O)CCC2=CC(=C(C(=C2)OC)O)C3C4=C(C=CC3(CC5=CC=C[N-]5)CO)C(=NC=C4)N)O	0.0	""	COCONUT:(CNP0008449)	2097152	644.36908	779.09	9735_sirius_10418	10418
-9607	1	2	1	3	0.055214655819479784	-260.25955255538685	0.13668341708542714	56.56663795047507	C13H19N5O3S	[M + Na]+	IVGJMPBYPXLAAV	InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)	5''-n-propylthioadenosine	CCCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O	0.0730998516	656428;25202364;46875052;57064784	Plantcyc:(5-N-PROPYLTHIOADENOSINE);PubChem:(656428 25202364 46875052 57064784);PubMed;Biocyc:(5-N-PROPYLTHIOADENOSINE);PubChem class - bio and metabolites	16910402	348.1104	723.584091796875	8968_sirius_9579	9579
-9608	1	1	1	1	0.05520944409406889	-386.64147245173706	0.9999999999999999	105.05802092690868	C24H35NO6	[M + H]+	ZZODRCCZLRFTIB	InChI=1S/C24H35NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18,21,25H,6-12H2,1-5H3	1-Phenanthrenecarboxylic acid, tetradecahydro-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-,methyl ester	CC1C2C(CCC1=CC(=O)OCCNC)C3(CCCC(C3C(=O)C2=O)(C)C(=O)OC)C	2.4000001	5379892	COCONUT:(CNP0345942);Natural Products:(UNPD95555 UNPD215719);PubChem:(5379892);SuperNatural:(SN00253429)	3178498	434.25455	602.46625	6422_sirius_6771	6771
-9609	1	1	1	1	0.05507784462662007	-673.8917536414409	0.9994974874371858	79.16774908116678	C36H51NO8	[M + H]+	JHWAARQHIFZXRY	InChI=1S/C36H51NO8/c1-19(2)20-5-6-23-26(39)7-11-32(18-38)27-8-12-31-9-4-10-33-22(17-37-3)13-21(29(31)24(33)15-28(40)45-33)16-34(31,42)36(27,44)30(41)25(14-20)35(23,32)43/h13,15,18-21,23,25-27,29-30,37,39,41-44H,4-12,14,16-17H2,1-3H3/p+1	null	CC(C)C1CCC2C(CCC3(C2(C(C1)C(C4(C3CCC56C4(CC7C5C8=CC(=O)OC8(CCC6)C(=C7)C[NH2+]C)O)O)O)O)C=O)O	0.0	""	COCONUT:(CNP0049606 CNP0416427);SuperNatural:(SN00168846)	3145728	626.36959	934.861875	11773_sirius_12633	12633
-9610	1	1	1	1	0.054954439386186146	-369.42865902455964	0.9999999999999999	73.62041480147408	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.364	850.2662771627306	10546_sirius_11295	11295
-9611	1	1	1	1	0.05476542192962545	-634.055734725686	0.9999999999999999	128.04319598678774	C30H45NO3	[M + H]+	JVEDHWWWBFCUKI	InChI=1S/C30H45NO3/c1-19(31-17-20-15-23(33-4)6-10-28(20)34-18-31)25-8-9-26-24-7-5-21-16-22(32)11-13-29(21,2)27(24)12-14-30(25,26)3/h6,10,15,19,21-22,24-27,32H,5,7-9,11-14,16-18H2,1-4H3	NCIStruc1_001025	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)N5CC6=C(C=CC(=C6)OC)OC5	7.19999981	246334;493992;3246235;6713684;22209908;53298688;99566624;99566625;99566626;134509864	MeSH:(246334 3246235);PubChem:(246334 493992 3246235 6713684 22209908 53298688 99566624 99566625 99566626 134509864);PubMed	70	468.34737	1001.85	12772_sirius_13772	13772
-9612	1	1	1	1	0.05470925310741886	-432.601982216473	0.9949748743718593	21.524759426476614	C21H30N2O7	[M + H]+	SJXQYVBCHXFCMI	InChI=1S/C21H30N2O7/c1-27-16-6-4-15(5-7-16)21(10-12-30-13-11-21)14-22-20(26)23-17(19(25)29-3)8-9-18(24)28-2/h4-7,17H,8-14H2,1-3H3,(H2,22,23,26)	dimethyl (2S)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoylamino]pentanedioate	COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)NC(CCC(=O)OC)C(=O)OC	1.60000002	16409199	COCONUT:(CNP0388681);PubChem:(16409199);SuperNatural:(SN00078918);ZINC bio:(ZINC08765095)	3153922	423.21366	551.0510937500001	5466_sirius_5722	5722
-9613	1	7	1	4	0.05470314095587492	-643.041950238234	0.8462311557788946	34.42660953018308	C40H44N2O7	[M + Na]+	CMTKCIMTAINHTK	InChI=1S/C40H44N2O7/c1-25(2)46-19-20-47-30-16-13-28(14-17-30)39-37(40(44)45)33(29-15-18-34-35(21-29)49-24-48-34)22-42(39)23-36(43)41-38(31-11-7-5-9-26(31)3)32-12-8-6-10-27(32)4/h5-18,21,25,33,37-39H,19-20,22-24H2,1-4H3,(H,41,43)(H,44,45)	null	CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OCCOC(C)C)C(=O)O)C5=CC6=C(C=C5)OCO6	4.30000019	9961347;49824170;100950179	MeSH:(9961347);PubChem:(9961347 49824170 100950179);PubMed	70	687.30482	687.74515625	8258_sirius_8800	8800
-9614	1	2	1	3	0.05469688303362178	-373.210641454568	0.16381909547738693	35.07968403769397	C15H15N5O5	[M + H]+	NPKSULYVSICWLD	InChI=1S/C15H15N5O5/c1-19-10-7-12(25-3)11(24-2)6-9(10)16-8(13(19)21)4-5-20-14(22)17-18-15(20)23/h6-7H,4-5H2,1-3H3	ACMC-20eklc	CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N=NC3=O)OC)OC	0.699999988	131554	MeSH:(131554);PubChem:(131554);PubMed	70	346.11386	77.55	477_sirius_487	487
-9615	1	1	1	1	0.05462697268517141	-263.7860730430953	0.9959798994974873	55.993244548147054	C18H15N3O5	[M + K]+	HVWABYGSKVPTDN	InChI=1S/C18H15N3O5/c22-16(19-10-5-6-14-15(7-10)26-9-25-14)8-13-18(24)20-12-4-2-1-3-11(12)17(23)21-13/h1-7,13H,8-9H2,(H,19,22)(H,20,24)(H,21,23)	null	C1OC2=C(O1)C=C(C=C2)NC(=O)CC3C(=O)NC4=CC=CC=C4C(=O)N3	0.800000012	39377787;45598873;51836529	COCONUT:(CNP0396126);PubChem:(39377787 45598873 51836529);SuperNatural:(SN00098800);ZINC bio:(ZINC32124020)	3153922	392.06444	568.40125	5772_sirius_6063	6063
-9616	1	1	1	1	0.05459999019086467	-214.10493946601912	0.9999999999999999	128.23037878807742	C26H45NO	[M + H]+	JWSZHXUOIHAACR	InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h15-16,22-24,27H,2-14,17-21H2,1H3	null	CCCCCCCCCCCCCCC=CCCCCCC1=CC=C(N1)C=O	9.78909874	""	COCONUT:(CNP0328404);Natural Products:(UNPD92128)	2129920	388.35823	1029.9909375	13036_sirius_14059	14059
-9617	1	1	1	1	0.05455355662225943	-326.86939848834805	0.9999999999999999	21.548854983410664	C33H48N2O2	[M + Na]+	WZFBYWXOERTQBK	InChI=1S/C33H48N2O2/c1-21(34-30(37)22-11-9-8-10-12-22)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(35(6)7)31(25,2)3/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC(=O)C5=CC=CC=C5	6.69999981	101600041	COCONUT:(CNP0207626);KNApSAcK:(25522);Natural Products:(UNPD147655);PubChem:(101600041);SuperNatural:(SN00376122)	3178514	527.36144	956.50625	12139_sirius_13041	13041
-9618	1	1	1	1	0.054516626842439346	-109.16692976343673	0.9994974874371858	21.323057458622717	C20H34O17	[M + Na]+	SSTRHYGKXBFFON	InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2	alpha-1,5-L-Arabinotetraose	C(C1C(C(C(O1)OCC2C(C(C(O2)OCC3C(C(C(O3)OCC4C(C(C(O4)O)O)O)O)O)O)O)O)O)O	-6.5999999	53477668;72734308;74539968;91845448	KEGG:(C20572);PubChem:(53477668 72734308 74539968 91845448);CHEBI:(62970)	290	569.16989	69.236875	347_sirius_355	355
-9619	1	1	2	2	0.054464342023712545	-175.39767618512656	0.9999999999999999	81.10358133382464	C14H19NO3	[M - H2O + H]+	BRXPDXWJJZEAOH	InChI=1S/C14H19NO3/c1-2-17-12-7-5-11(6-8-12)14(16)15-10-13-4-3-9-18-13/h5-8,13H,2-4,9-10H2,1H3,(H,15,16)	Oprea1_066112	CCOC1=CC=C(C=C1)C(=O)NCC2CCCO2	1.89999998	669388;669389;2850672	PubChem class - safety and toxic;PubChem:(669388 669389 2850672);PubMed	67108930	232.13371	591.94	6281_sirius_6623	6623
-9620	1	2	1	4	0.05445578552058133	-500.1994465796692	0.23668341708542717	20.336924489404925	C18H31N5O6	[M + H]+	QMQOULNLXUTAGV	InChI=1S/C18H31N5O6/c1-11(20-10-24)15(25)21-12(2)17(27)23-9-5-7-14(23)16(26)22-13(18(28)29)6-3-4-8-19/h10-14H,3-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)(H,28,29)	(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)NC=O	-1.10734165	6852152	PubChem:(6852152);PubChem class - bio and metabolites	16777218	414.23433	209.73046875	922_sirius_948	948
-9621	1	1	1	1	0.05445239583509687	-248.59193140270727	0.9999999999999999	98.99517637167781	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29554	982.9458613789827	12513_sirius_13474	13474
-9622	1	1	1	1	0.054402222050262156	-460.98473798419036	0.9999999999999999	28.53474318572225	C32H50N2O3	[M + H]+	DBXHZANESQXVDZ	InChI=1S/C32H50N2O3/c35-24-25-16-12-8-4-3-6-10-14-19-33-21-18-28-26-22-27(25)30(33)32(28)31(37)29(36)17-13-9-5-1-2-7-11-15-20-34(32)23-26/h2,5,7,9,13,17,24-31,36-37H,1,3-4,6,8,10-12,14-16,18-23H2	null	C1CCCCC(C2CC3CN4CCCC=CCC=CC=CC(C(C45C3CCN(C52)CCCC1)O)O)C=O	5.34894896	""	COCONUT:(CNP0287280);Natural Products:(UNPD15960);SuperNatural:(SN00232151)	3178496	511.38993	959.1949999999999	12182_sirius_13088	13088
-9623	1	1	1	3	0.05430004457952377	-370.53792709891	0.8603015075376883	27.082810768529573	C24H37NO8	[M + H]+	HEYWYCJIIXVRPS	InChI=1S/C24H37NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h6,8,10-12,15,19,21-24,26,28-30H,4-5,7,9,13-14H2,1-3H3,(H,25,27)	Capsaicin beta-D-Glucopyranoside	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC	2.09144568	10027593;56973704;76453853;90800015;102082832;121289547;123256069	COCONUT:(CNP0219307);Natural Products:(UNPD3227);PubChem:(10027593 56973704 76453853 90800015 102082832 121289547 123256069);SuperNatural:(SN00317301);PubMed	3178562	468.25996	347.6390478515625	2720_sirius_2800	2800
-9624	1	1	1	1	0.05419262894682408	-199.01743681968406	0.9999999999999999	15.031508179013382	C15H17NO4	[M + K]+	OCBLUPJLUUEJLO	InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3	diethyl [cyano(phenyl)methyl]propanedioate	CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC	2.29999995	658508;1811953;1811954	PubChem class - safety and toxic;PubChem:(658508 1811953 1811954);PubMed	67108930	314.07946	504.7903907322883	4615_sirius_4802	4802
-9625	1	1	1	1	0.05417119057625132	-249.8695647943497	0.9733668341708545	26.943684470254233	C22H22N2O4	[M - H2O + Na]+	KQEHSCPNXKOXRY	InChI=1S/C22H22N2O4/c1-14-13-18(25)21(22(26)23-16-9-5-7-11-19(16)27-3)15(2)24(14)17-10-6-8-12-20(17)28-4/h5-13H,1-4H3,(H,23,26)	N,1-bis(2-methoxyphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide	CC1=CC(=O)C(=C(N1C2=CC=CC=C2OC)C)C(=O)NC3=CC=CC=C3OC	3.5999999	3062169	PubChem class - safety and toxic;PubChem:(3062169);PubMed	67108930	383.13718	626.1275	6976_sirius_7381	7381
-9626	1	1	2	2	0.05399035004027591	-69.91497171841534	0.9999999999999999	197.2165590035177	C15H20O3	[M + H]+	YDOSHXAMLRSCKS	InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h5,9,12,14H,3-4,6-8H2,1-2H3	(3aS,5E,10R,11aS)-6,10-dimethyl-3-methylidene-4,8,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,7-dione	CC1CCC(=O)C(=CCC2C(C1)OC(=O)C2=C)C	2.79999995	9837799;23351788;71573977;102194603;100936141	COCONUT:(CNP0262890);Natural Products:(UNPD34049);PubChem:(9837799 23351788 71573977 102194603 100936141);SuperNatural:(SN00364474);MeSH:(102194603);PubMed	3178566	249.14901	368.1575	2988_sirius_3076	3076
-9627	1	6	1	8	0.05393050409633109	-469.243591074846	0.0884422110552764	20.18151617763868	C25H28N2O6S	[M + H]+	YEUFIWUFNBEPDM	InChI=1S/C25H28N2O6S/c1-15(2)14-32-22-10-9-20-16(3)21(25(29)33-24(20)17(22)4)13-23(28)27-12-11-18-5-7-19(8-6-18)34(26,30)31/h5-10H,1,11-14H2,2-4H3,(H,27,28)(H2,26,30,31)	2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=C)C)CC(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N	3.20000005	16406986	COCONUT:(CNP0119599);PubChem:(16406986);SuperNatural:(SN00081738);ZINC bio:(ZINC08877707)	3153922	485.17487	377.0284375	3061_sirius_3149	3149
-9628	1	1	1	1	0.05372130620113311	-703.2027231926013	0.9999999999999999	58.8152987907061	C34H36N2O8	[M + H]+	HQQYEJRHKSTVGF	InChI=1S/C34H36N2O8/c1-31(2)24-18-26(42-30(39)23-13-9-17-36-20-23)33(4)25(41-29(38)22-12-8-16-35-19-22)14-15-32(3,40)34(33,44-31)27(24)43-28(37)21-10-6-5-7-11-21/h5-13,16-17,19-20,24-27,40H,14-15,18H2,1-4H3	null	CC1(C2CC(C3(C(CCC(C3(C2OC(=O)C4=CC=CC=C4)O1)(C)O)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CN=CC=C6)C	4.19999981	5322008;101093270	COCONUT:(CNP0289174);Natural Products:(UNPD180284);PubChem:(5322008 101093270);SuperNatural:(SN00163841)	3178498	601.25533	741.3443750000001	9239_sirius_9874	9874
-9629	1	1	1	1	0.05367814245816057	-372.7232150088475	0.9954773869346734	33.898744486566365	C27H33NO7	[M + H]+	XTBIGWUJSMQMKL	InChI=1S/C27H33NO7/c1-2-20(29)9-5-3-7-11-25-26(35-25)12-8-4-6-10-21(30)24(33)18-28-27(34)16-14-19-13-15-22(31)23(32)17-19/h2,13-17,20-21,24-26,29-33H,1,4,6,8,10-12,18H2,(H,28,34)	null	C=CC(C#CC#CCC1C(O1)CCCCCC(C(CNC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O	2.5	56776289	COCONUT:(CNP0068809);PubChem:(56776289);ZINC bio:(ZINC67913914 ZINC67913917 ZINC67913918 ZINC67913920)	2105346	484.23343	610.6880859375001	6633_sirius_7001	7001
-9630	1	1	1	2	0.0536453915750959	-401.40341895383204	0.011557788944723618	52.58551871378908	C20H29N5O5	[M + H]+	MYDYWLOAMBIRQL	InChI=1S/C20H29N5O5/c1-11(26)21-14-9-16-18(28)22-15-5-8-24(17(15)20(30)25(16)10-14)19(29)13-3-6-23(7-4-13)12(2)27/h13-17H,3-10H2,1-2H3,(H,21,26)(H,22,28)	N-[(3aS,5aR,7S,10aS)-1-(1-acetylpiperidine-4-carbonyl)-5,10-dioxo-3,3a,4,5a,6,7,8,10a-octahydro-2H-dipyrrolo[2,3-a:1'',2''-e][1,4]diazepin-7-yl]acetamide	CC(=O)NC1CC2C(=O)NC3CCN(C3C(=O)N2C1)C(=O)C4CCN(CC4)C(=O)C	-1.89999998	3295452;11865872	COCONUT:(CNP0031724);PubChem:(3295452 11865872);SuperNatural:(SN00004087);ZINC bio:(ZINC03839261)	3153922	420.22355	474.524375	4215_sirius_4364	4364
-9631	1	2	1	2	0.05360029393958234	-536.6784406374325	0.021608040201005024	57.31684902552317	C24H37N5O7	[M + H]+	LAXYCBVYWKTJEJ	InChI=1S/C24H37N5O7/c1-5-36-21(32)13-27-24(35)19(10-14(2)3)29-20(31)12-26-22(33)15(4)28-23(34)18(25)11-16-6-8-17(30)9-7-16/h6-9,14-15,18-19,30H,5,10-13,25H2,1-4H3,(H,26,33)(H,27,35)(H,28,34)(H,29,31)	ethyl 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]acetate	CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N	0.273210824	2834386;4221022;16395937;40806627;40806629;40806631;40914686	COCONUT:(CNP0363811);PubChem:(2834386 4221022 16395937 40806627 40806629 40806631 40914686);SuperNatural:(SN00104212 SN00103741 SN00103740 SN00104211);ZINC bio:(ZINC55501652 ZINC55501654 ZINC61991179 ZINC61991180)	3153922	508.27574	328.54312500000003	2469_sirius_2542	2542
-9632	1	1	1	1	0.05338631436128661	-354.7509420867745	0.9999999999999999	28.437638590108282	C32H46N2O2	[M + Na]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	513.34598	850.5899999999999	10550_sirius_11299	11299
-9633	1	1	1	1	0.053330868453404665	-624.6671156514592	0.9999999999999999	72.05588897621293	C26H39NO8	[M + H]+	FSSBGPXAALKIQH	InChI=1S/C26H39NO8/c1-6-27-11-23(12-32-3)8-7-17(34-5)25-15-9-14-16(33-4)10-24(30,18(15)19(14)29)26(31,22(25)27)21(20(23)25)35-13(2)28/h14-18,20-22,30-31H,6-12H2,1-5H3	null	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6=O)OC)O)O)OC(=O)C)OC)COC	-0.426346809	""	COCONUT:(CNP0348146);Natural Products:(UNPD1396);SuperNatural:(SN00317223)	3178496	494.27582	676.37	8050_sirius_8563	8563
-9634	1	3	1	1	0.05323013196222682	-459.88889903295103	0.9999999999999999	22.969514410787735	C28H35NO5	[M + H]+	NKEVPAYTGLYICQ	InChI=1S/C28H35NO5/c1-15-10-21(31-6)27-20(12-18(30-5)13-22(27)32-7)25(15)28-19-11-16(2)29(4)17(3)26(19)23(33-8)14-24(28)34-9/h10,12-14,16-17H,11H2,1-9H3	null	CC1CC2=C(C(=CC(=C2C(N1C)C)OC)OC)C3=C4C=C(C=C(C4=C(C=C3C)OC)OC)OC	6.01176262	""	COCONUT:(CNP0336008)	2097152	466.25954	863.230625	10753_sirius_11522	11522
-9635	1	1	1	1	0.05322280664059483	-408.32697134560345	0.9999999999999999	43.22207514930028	C27H39NO4	[M + H]+	DEQLZTQITSWABQ	InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)	N-(.alpha.-Linolenoyl) Tyrosine	CCC=CCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	6.9000001	6709850;9867951;35020415;53393992	COCONUT:(CNP0169243);Training Set;PubChem:(6709850 9867951 35020415 53393992);PubMed;additional	2637890	442.29604	895.72078125	11165_sirius_11956	11956
-9636	1	6	1	2	0.05319202528550024	-420.97163071120303	0.8437185929648242	50.428929562111755	C24H38N2O3	[M + H]+	VMKHOQWCZNURCW	InChI=1S/C24H38N2O3/c1-16-14-23(29-13-12-25(4)5)18(3)22-15-19(6-7-21(16)22)17(2)24(28)26-10-8-20(27)9-11-26/h14,17,19-20,27H,6-13,15H2,1-5H3	1-(2-{7-[2-(dimethylamino)ethoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl}propanoyl)piperidin-4-ol	CC1=CC(=C(C2=C1CCC(C2)C(C)C(=O)N3CCC(CC3)O)C)OCCN(C)C	3.5999999	3614255;7135395;7135396	COCONUT:(CNP0325553);PubChem:(3614255 7135395 7135396);SuperNatural:(SN00007909);ZINC bio:(ZINC04222633)	3153922	403.29439	925.9065234375	11635_sirius_12484	12484
-9637	1	1	1	2	0.05315888848318755	-602.8843385102729	0.9874371859296485	27.362885287352235	C19H21NO8S	[M + Na]+	OYFKQZWRKVHVLA	InChI=1S/C19H21NO8S/c1-27-18-12(22)3-8(4-13(18)23)17-14(24)5-9-15(28-17)6-11(21)10(16(9)25)7-20-19(26)29-2/h3-4,6,14,17,21-25H,5,7H2,1-2H3,(H,20,26)	null	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C=C(C(=C3O)CNC(=O)SC)O)O)O	2.0	12176087	COCONUT:(CNP0144171);Natural Products:(UNPD187355);PubChem:(12176087);SuperNatural:(SN00260223)	3178498	446.08883	394.8149363136291	3281_sirius_3383	3383
-9638	1	1	1	1	0.05314824032831261	-516.4768939716804	0.9999999999999999	57.09611363497663	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39536	932.6875	11759_sirius_12618	12618
-9639	1	1	1	4	0.05314056359036105	-446.9869408523503	0.4015075376884422	95.74689625273356	C25H35N5O6	[M + Na]+	DXLCLVHVNXYTJQ	InChI=1S/C25H35N5O6/c1-4-14(2)21-25(36)27-15(3)22(33)26-13-20(32)30-11-5-6-19(30)24(35)28-18(23(34)29-21)12-16-7-9-17(31)10-8-16/h7-10,14-15,18-19,21,31H,4-6,11-13H2,1-3H3,(H,26,33)(H,27,36)(H,28,35)(H,29,34)	null	CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)C	0.989755273	""	COCONUT:(CNP0175559)	2097152	524.24976	494.59945312499997	4483_sirius_4652	4652
-9640	1	4	1	4	0.05306434891340546	-692.4001983400674	0.042713567839195984	42.30027729686606	C17H18N6O8	[M + Na]+	YCWFFSPCOHBOQQ	InChI=1S/C17H18N6O8/c18-12(20-25)4-2-1-3-5-13(24)21-17(11-7-9-15(31-11)23(28)29)16(19-21)10-6-8-14(30-10)22(26)27/h6-9,12,17H,1-5,18H2	Pimelic acid, bis((5-nitrofurfurylidene)hydrazide	C1=C(OC(=C1)[N+](=O)[O-])C2C(=NN2C(=O)CCCCCC(N)N=O)C3=CC=C(O3)[N+](=O)[O-]	1.89999998	3062474	PubChem:(3062474);PubChem class - safety and toxic	67108866	457.10911	533.18375	5130_sirius_5353	5353
-9641	1	1	1	1	0.053054694865806676	-572.4839548993334	0.9999999999999999	79.41227135233117	C30H45NO3	[M + H]+	JVEDHWWWBFCUKI	InChI=1S/C30H45NO3/c1-19(31-17-20-15-23(33-4)6-10-28(20)34-18-31)25-8-9-26-24-7-5-21-16-22(32)11-13-29(21,2)27(24)12-14-30(25,26)3/h6,10,15,19,21-22,24-27,32H,5,7-9,11-14,16-18H2,1-4H3	NCIStruc1_001025	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)N5CC6=C(C=CC(=C6)OC)OC5	7.19999981	246334;493992;3246235;6713684;22209908;53298688;99566624;99566625;99566626;134509864	MeSH:(246334 3246235);PubChem:(246334 493992 3246235 6713684 22209908 53298688 99566624 99566625 99566626 134509864);PubMed	70	468.34808	1035.181875	13067_sirius_14100	14100
-9642	1	2	1	3	0.053019033623121395	-886.4141356159253	0.11407035175879399	25.846853488052076	C20H29N5O6	[M + H]+	YNZXWQJZEDLQEG	InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)	Trimazosine	CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O	1.20000005	37264;71752797	NORMAN:(NS00002820);COCONUT:(CNP0410794);PubChem:(37264 71752797);CHEBI:(135710);ZINC bio:(ZINC00601252);additional;MeSH:(37264);PubMed	2891878	436.21859	193.72625	777_sirius_797	797
-9643	1	1	1	1	0.052993968558397594	-355.3497206596512	0.9999999999999999	82.35821194036019	C37H40N2O6	[M + H]+	BGKVBJKMOJQQKJ	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-34-33(41-3)20-27(24)29(38)16-22-6-9-25(10-7-22)44-32-18-23(8-11-31(32)40)17-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3	null	CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)O)OC	6.30000019	12313324	COCONUT:(CNP0158718);Natural Products:(UNPD1736 UNPD71617);PubChem:(12313324);SuperNatural:(SN00349489 SN00234656)	3178498	609.29667	747.7937984798934	9335_sirius_9978	9978
-9644	1	1	1	1	0.052856427907598036	-243.29770230057161	0.9999999999999999	109.28606414513237	C21H37NO	[M + H]+	IEZLTGGXJTXMEN	InChI=1S/C21H37NO/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)19-20-15-11-12-16-21(20)23/h11-12,15-16,23H,3-10,13-14,17-19H2,1-2H3	2-[(diheptylamino)methyl]phenol	CCCCCCCN(CCCCCCC)CC1=CC=CC=C1O	7.19999981	3042759	PubChem:(3042759);PubChem class - safety and toxic	67108866	320.29582	1005.3059083063513	12804_sirius_13811	13811
-9645	1	1	1	1	0.05280999005182151	-381.8924968406618	0.9999999999999999	37.13555916899924	C28H41NO4	[M + H]+	RYZYHUVSKHTHDN	InChI=1S/C28H41NO4/c29-18-17-24-11-14-25(20-24)26(21-30)9-5-1-3-7-22(8-4-2-6-10-28(32)33)19-23-12-15-27(31)16-13-23/h2,4,12-13,15-16,20-22,25-26,31H,1,3,5-11,14,17-19,29H2,(H,32,33)	null	C1CC(=CC1C(CCCCCC(CC=CCCC(=O)[O-])CC2=CC=C(C=C2)O)C=O)CC[NH3+]	0.0	""	COCONUT:(CNP0022090 CNP0088171);SuperNatural:(SN00164539)	3145728	456.31155	889.375	11078_sirius_11863	11863
-9646	1	1	1	1	0.052809523310246895	-415.9175585633854	0.9999999999999999	28.84034526702291	C33H36N2O6	[M + Na]+	MCEKBNRLKGLRNJ	InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2	null	C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C=CC6=CC7=C(C=C6)OCO7	4.69999981	10030613;131752653	COCONUT:(CNP0180494);HMDB:(39457);Natural Products:(UNPD186108 UNPD120916);PubChem:(10030613 131752653);SuperNatural:(SN00354107 SN00377857);PubChem class - bio and metabolites	19955722	579.24776	671.586171875	7906_sirius_8398	8398
-9647	1	1	1	1	0.05242387966109136	-542.3442172394853	0.9999999999999999	62.85939027272716	C30H38N2O6	[M + H]+	AKKSYQOXWNGAJZ	InChI=1S/C30H38N2O6/c1-19(2)25-29(35)37-24(18-22-15-11-8-12-16-22)28(34)32(6)26(20(3)4)30(36)38-23(27(33)31(25)5)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3	null	CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)C)CC3=CC=CC=C3	5.5999999	45782780	COCONUT:(CNP0045022);PubChem:(45782780);SuperNatural:(SN00033921 SN00033924 SN00033923 SN00033922);ZINC bio:(ZINC35464474 ZINC35464477 ZINC35464481 ZINC35464483)	3153922	523.28074	765.01125	9549_sirius_10212	10212
-9648	1	1	1	1	0.05232813206485704	-402.69999232097587	0.9999999999999999	76.10625619613782	C33H48N2O2	[M + H]+	OCJADZHGQNQVFF	InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3	Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.4000001	204907	PubChem:(204907);PubChem class - safety and toxic	67108866	505.37972	924.453125	11616_sirius_12464	12464
-9649	1	3	1	1	0.052300716582511744	-578.3848177570692	0.9999999999999999	31.355122916239285	C34H40N2O7	[M + H]+	WJZXZPRVYDDWGQ	InChI=1S/C34H39N2O7/c1-35-19-24-12-25(17-27(37)13-24)28(14-22-5-7-30(39)34(16-22)43-3)32(41)18-31(40)26(11-23-8-9-36-20-23)10-21-4-6-29(38)33(15-21)42-2/h4-9,12-13,15-17,20,26,28,31,35,37-40H,10-11,14,18-19H2,1-3H3/q-1	null	CNCC1=CC(=CC(=C1)O)C(CC2=CC(=C(C=C2)O)OC)C(=O)CC(C(CC3=CC(=C(C=C3)O)OC)CC4=C[N-]C=C4)O	0.0	""	COCONUT:(CNP0006473)	2097152	589.29152	719.3362500000001	8890_sirius_9488	9488
-9650	1	2	1	2	0.05210520349411685	-367.40920706670835	0.8396984924623115	14.038688165624862	C28H23NO7	[M + Na]+	DBQPLZZVZIOYBC	InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)	null	COC1=C(C=C(C=C1)C2C(=C(C(=O)N2C3=CC=CC(=C3)C(=O)O)O)C(=O)C=CC4=CC=CC=C4)OC	4.4000001	1116565;3126821;5762061;5442715;54720157;54720158	COCONUT:(CNP0026650 CNP0341901);PubChem:(1116565 3126821 5762061 5442715 54720157 54720158);SuperNatural:(SN00094259 SN00094260);ZINC bio:(ZINC19866191 ZINC19866195)	3153922	508.13763	656.7227099609374	7562_sirius_8016	8016
-9651	1	2	1	1	0.05209278177802985	-357.38283969121164	0.9999999999999999	54.47633101107411	C34H36N2O6	[M + H]+	DUBVXSGAOWUPMY	InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3	Lindoldhamine	COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)O)O)O	5.0999999	10370752;11957300;124511594;124511595	COCONUT:(CNP0151284);KNApSAcK:(25930);Natural Products:(UNPD180374 UNPD90374);PubChem:(10370752 11957300 124511594 124511595);SuperNatural:(SN00348214 SN00363419);MeSH:(10370752);PubMed;KEGG Mine	8593113174	569.26556	702.5673913574219	8498_sirius_9059	9059
-9652	1	1	2	2	0.05208421642215541	-353.15658415900276	0.9999999999999999	69.26875603889727	C19H25NO5	[M + H]+	OIQCDISPLMCAFM	InChI=1S/C19H25NO5/c1-21-15-7-4-5-8-16(15)24-13-11-20-12-14-25-19-17(22-2)9-6-10-18(19)23-3/h4-10,20H,11-14H2,1-3H3	N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(2-methoxyphenoxy)ethanamine	COC1=C(C(=CC=C1)OC)OCCNCCOC2=CC=CC=C2OC	3.0	134864	MeSH:(134864);PubChem:(134864);PubMed	70	348.18126	443.680546875	3834_sirius_3959	3959
-9653	1	1	1	1	0.05207832402726048	-202.27494639606692	0.9999999999999999	72.3255265190153	C12H8O3	[M + H]+	IVUMRIXSXVKOMB	InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3	8-Methylpsoralen	CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	2.70000005	119073	COCONUT:(CNP0080247);MeSH:(119073);PubChem:(119073);PubMed;KEGG Mine	8592031814	201.05497	527.1747592163085	4985_sirius_5195	5195
-9654	1	1	1	1	0.05203303054755315	-380.2203389174674	0.9999999999999999	28.267937287827355	C33H48N2O2	[M + Na]+	BBFKBCLCNWMEAC	InChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)	null	CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)NC(=O)C5=CC=CC=C5)C)C)O)N(C)C	6.0999999	101600043	COCONUT:(CNP0414691);Natural Products:(UNPD33045);PubChem:(101600043)	2129922	527.36157	916.51	11471_sirius_12301	12301
-9655	1	2	1	4	0.052027630537056335	-494.67264815723274	0.1	27.27272428549825	C20H16N2O6S	[M + Na]+	OJDQDMWFCTYBJV	InChI=1S/C20H16N2O6S/c1-11-16(20(23)28-2)17(12-7-3-5-9-14(12)22(24)25)19-18(21-11)13-8-4-6-10-15(13)29(19,26)27/h3-10,17,21H,1-2H3	1-(2-Nitrophenyl)-2-methoxycarbonyl-3-methyl-1,4-dihydrobenzothieno(3,2-b)pyridine-9,9-dioxide	CC1=C(C(C2=C(N1)C3=CC=CC=C3S2(=O)=O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OC	2.70000005	3064584	PubChem:(3064584);PubChem class - safety and toxic	67108866	435.0614	547.924375	5421_sirius_5670	5670
-9656	1	1	1	1	0.052017316687556735	-248.5202466956485	0.9999999999999999	17.728332743342612	C36H44O9	[M + Na]+	QCDUZQJTCDFJLU	InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3	null	CC1=C2C(CC1C3=COC=C3)OC(CC4C2(C(C5C6C4(C(CC(C6(CO5)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)O)C)OC	4.30000019	53493834	COCONUT:(CNP0080186);PubChem:(53493834);PubMed	2097218	643.28996	1021.2911286658493	12962_sirius_13980	13980
-9657	1	1	1	1	0.052014795837615375	-340.89857436623157	0.9964824120603014	97.70224166744272	C12H19NO8	[M + H]+	GVFAYMLCFVOLFT	InChI=1S/C12H19NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h5-11,14-19H,1-3H2	Passiguatemalin	C1CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O	-2.5999999	636565;22297231;22297232;101182024	COCONUT:(CNP0260122);KNApSAcK:(37600);Natural Products:(UNPD15235);PubChem:(636565 22297231 22297232 101182024);PubMed	2130002	306.11938	228.9625	1107_sirius_1137	1137
-9658	1	1	1	1	0.052011172605207545	-268.12517737255445	0.9999999999999999	56.417580425044086	C13H23NO2S	[M + Na]+	KQIAFCUANTZSBR	InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)	null	CCCCCC=CC=CC(=O)NCCS(=O)C	2.20000005	50994064	COCONUT:(CNP0148524);Natural Products:(UNPD183099);PubChem:(50994064);SuperNatural:(SN00274413);CHEBI:(70083);PubMed	3178594	280.13476	524.2249067077041	4936_sirius_5144	5144
-9659	1	1	1	1	0.05159066536452655	-429.05083349374195	0.992964824120603	39.436327772424896	C21H29NO8	[M + H]+	RNNVXCSFOWGBQP	InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3	Florosenine	CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)OC(=O)C)C	1.20000005	6440206;6440921;6441404;20839444;73717529;91746491;91746989;101298750;101307861;100925968;122362136	COCONUT:(CNP0278411);HMDB:(30329);KNApSAcK:(26194);Natural Products:(UNPD17342 UNPD155607 UNPD196089 UNPD24793);PubChem:(6440206 6440921 6441404 20839444 73717529 91746491 91746989 101298750 101307861 100925968 122362136);SuperNatural:(SN00236891 SN00226914 SN00303684 SN00365346);CHEBI:(136490);PubChem class - bio and metabolites;KEGG Mine	8609890362	424.19758	350.396875	2758_sirius_2838	2838
-9660	1	2	1	5	0.05158827650831857	-206.2507652055154	0.41055276381909556	3.671146796917235	C11H16N2O7	[M + Na]+	RMXUFBPORJBBEZ	InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)	1-hexopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione	CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O	-2.39952111	1510821;315920;7300708;7300709;7300712;7300714;11120035;15613364;15613366;22875319;91551261;98397928;129757481	MeSH:(91551261);PubChem:(1510821 315920 7300708 7300709 7300712 7300714 11120035 15613364 15613366 22875319 91551261 98397928 129757481);PubMed;PubChem class - bio and metabolites	16777286	311.08571	380.655	3098_sirius_3188	3188
-9661	1	1	1	4	0.05156231963399061	-431.5462621614512	0.7648241206030151	55.61770472247037	C32H42N2O4	[M + H]+	VQQKTHAQJRMBKX	InChI=1S/C32H42N2O4/c1-23-26-14-15-30(35)28(31(26)38-32(36)27(23)20-24-10-4-3-5-11-24)22-33(16-9-19-37-2)21-25-12-8-18-34-17-7-6-13-29(25)34/h3-5,10-11,14-15,25,29,35H,6-9,12-13,16-22H2,1-2H3	null	CC1=C(C(=O)OC2=C1C=CC(=C2CN(CCCOC)CC3CCCN4C3CCCC4)O)CC5=CC=CC=C5	5.0999999	125429351	PubChem:(125429351);COCONUT:(CNP0178698)	2097154	519.32337	723.0862500000001	8961_sirius_9570	9570
-9662	1	1	1	1	0.051530029127906635	-525.7298511104266	0.9999999999999999	151.41295296607123	C22H35NO8	[M + H]+	MOPSTLKSTPBGBX	InChI=1S/C22H35NO8/c24-21(25)7-9-27-11-13-29-15-16-30-14-12-28-10-8-23-22(26)31-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17H2,(H,23,26)(H,24,25)	null	C1CC2C(C2COC(=O)NCCOCCOCCOCCOCCC(=O)O)CCC#C1	1.20000005	77078464;75412405	PubChem:(77078464 75412405);PubChem class - safety and toxic	67108866	442.24456	369.0725	2993_sirius_3081	3081
-9663	1	1	1	1	0.05146478720878543	-676.4111867704609	0.9999999999999999	54.56578535207888	C29H43NO3	[M + H]+	ZKVHWSBWDRKUQM	InChI=1S/C29H43NO3/c30-19-18-24-11-10-22(20-24)6-3-1-2-4-8-26-21-23(7-5-9-29(32)33)12-17-28(26)25-13-15-27(31)16-14-25/h7,13-16,20,22,26,28,31H,1-6,8-12,17-19,21,30H2,(H,32,33)	null	C1CC(=CC1CCCCCCC2CC(=CCCC(=O)[O-])CCC2C3=CC=C(C=C3)O)CC[NH3+]	0.0	""	COCONUT:(CNP0025420 CNP0098553);SuperNatural:(SN00164538)	3145728	454.33205	1007.20828125	12826_sirius_13834	13834
-9664	1	1	1	1	0.051368145972934265	-200.7330714898421	0.9999999999999999	19.9634303269445	C22H36O12	[M + Na]+	QZPVSTDMMLQZNZ	InChI=1S/C22H36O12/c1-9-4-10(24)5-22(2,3)11(9)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h4,11-21,23,25-30H,5-8H2,1-3H3	null	CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(C)C	-3.0	101395127;102596096	COCONUT:(CNP0155503);Natural Products:(UNPD176513);PubChem:(101395127 102596096);SuperNatural:(SN00398975);MeSH:(102596096);PubMed	3178566	515.21046	300.284375	2050_sirius_2105	2105
-9665	1	1	1	2	0.051346894944021435	-238.41712462553443	0.9663316582914574	23.010844026346994	C25H46N2O3	[M + Na]+	HIUUYKQXGKZRNS	InChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29/h9-10H,2-8,11-23H2,1H3,(H,28,29)	3-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethoxy]propanoic acid	CCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)O	6.19999981	3023578;6366431;20836321	PubChem:(3023578 6366431 20836321);NORMAN:(NS00064278)	262146	445.34112	1002.9962499999999	12781_sirius_13783	13783
-9666	1	1	1	1	0.05129740324041438	-159.8593529352217	0.9999999999999999	29.265162322290568	C17H20O4	[M + Na]+	FBVHXPVKXLHYGN	InChI=1S/C17H20O4/c1-20-15-8-9-16(19)13(10-15)5-3-4-12-6-7-14(18)11-17(12)21-2/h6-11,18-19H,3-5H2,1-2H3	4-[3-(2-hydroxy-5-methoxyphenyl)propyl]-3-methoxyphenol	COC1=CC(=C(C=C1)O)CCCC2=C(C=C(C=C2)O)OC	3.9000001	11507532	COCONUT:(CNP0251827);Natural Products:(UNPD103621);PubChem:(11507532);SuperNatural:(SN00344323)	3178498	311.1259	627.5935937500001	7005_sirius_7410	7410
-9667	1	1	1	1	0.051134384105877416	-532.7352740302748	0.9999999999999999	68.45216149782648	C31H29NO6	[M + H]+	QLLYHUJKRPXZKZ	InChI=1S/C31H29NO6/c33-29(24-13-11-21(12-14-24)19-32-31(35)36-20-22-7-3-1-4-8-22)37-26-16-15-25-17-27(23-9-5-2-6-10-23)30(34)38-28(25)18-26/h1-10,15-18,21,24H,11-14,19-20H2,(H,32,35)	(2-oxo-3-phenylchromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate	C1CC(CCC1CNC(=O)OCC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C=C(C(=O)O4)C5=CC=CC=C5	5.9000001	3621726	COCONUT:(CNP0383276);PubChem:(3621726);SuperNatural:(SN00083127);ZINC bio:(ZINC08952261)	3153922	512.20741	769.817734375	9600_sirius_10269	10269
-9668	1	1	1	1	0.0511093447971812	-338.93733734363786	0.9999999999999999	43.644864774095765	C15H17NO5	[M + H]+	RETXVYVFAUXRHY	InChI=1S/C15H17NO5/c1-21-12-6-2-10(3-7-12)15(20)16-11(4-8-13(16)17)5-9-14(18)19/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,19)	1-(4-Methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid	COC1=CC=C(C=C1)C(=O)N2C(CCC2=O)CCC(=O)O	1.10000002	124472;133082474;133082475	MeSH:(124472 133082474);PubChem:(124472 133082474 133082475);PubMed	70	292.11854	314.93875	2274_sirius_2338	2338
-9669	1	1	1	1	0.051025388869912924	-233.2981665299228	0.9999999999999999	78.80535002451889	C21H37NO	[M + H]+	IEZLTGGXJTXMEN	InChI=1S/C21H37NO/c1-3-5-7-9-13-17-22(18-14-10-8-6-4-2)19-20-15-11-12-16-21(20)23/h11-12,15-16,23H,3-10,13-14,17-19H2,1-2H3	2-[(diheptylamino)methyl]phenol	CCCCCCCN(CCCCCCC)CC1=CC=CC=C1O	7.19999981	3042759	PubChem:(3042759);PubChem class - safety and toxic	67108866	320.29539	965.1966796875	12277_sirius_13193	13193
-9670	1	1	1	1	0.05094572790106098	-183.72560280630904	0.9999999999999999	48.76165369167031	C20H23NO4	[M + Na]+	BMCZTYDZHNTKPR	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3	Corypalmine	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC	2.9000001	185605;12304090;11186895;21115137	COCONUT:(CNP0293016);KNApSAcK:(26149);Natural Products:(UNPD162571 UNPD59973);PubChem:(185605 12304090 11186895 21115137);SuperNatural:(SN00371120 SN00159819);MeSH:(185605 11186895 12304090);PubMed;Biocyc:(CPD-21985);KEGG Mine	8593115222	364.15224	697.05125	8398_sirius_8955	8955
-9671	1	1	1	1	0.05088615781338047	-416.2021359863153	0.20603015075376888	34.84979249010408	C19H23NO3S	[M + H]+	FJAIUMJCZSTDRG	InChI=1S/C19H23NO3S/c1-4-23-17-10-6-15(7-11-17)19(14(3)20(21)22)16-8-12-18(13-9-16)24-5-2/h6-14,19H,4-5H2,1-3H3	1-(p-Ethoxyphenyl)-1-(p-(ethylthio)phenyl)-2-nitropropane	CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)SCC)C(C)[N+](=O)[O-]	5.50062609	208667	PubChem:(208667);PubChem class - safety and toxic	67108866	346.14752	660.2328124999999	7601_sirius_8056	8056
-9672	1	1	3	3	0.05082329751528099	-447.8359366033193	0.9999999999999999	40.20529210023433	C30H39NO3	[M + H]+	IQPBUDMTXHWSHB	InChI=1S/C30H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)31-26-21-22-27-25(2)23-30(33)34-28(27)24-26/h7-8,10-11,13-14,16-17,21-24H,3-6,9,12,15,18-20H2,1-2H3,(H,31,32)	Arachidonoyl-AMC	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C	8.47520161	16218957;53394477;71311747	COCONUT:(CNP0144724);Training Set;PubChem:(16218957 53394477 71311747);additional	2637826	462.30055	952.075	12094_sirius_12991	12991
-9673	1	1	1	1	0.050794151426779614	-440.4070747457109	0.9999999999999999	50.38799329574636	C24H35NO7	[M + H]+	CADWDUBJVBYWFP	InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3	null	COCC12CCC(C34C1CC5(C3N=C2)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC	-1.10000002	101986488	PubChem:(101986488);KNApSAcK:(27994)	18	450.24933	510.83945739746093	4673_sirius_4862	4862
-9674	1	1	1	1	0.05072564136444394	-247.06009615011888	0.9999999999999999	102.13744795676304	C19H35NO	[M + H]+	GBYHFQJWSDARAM	InChI=1S/C19H35NO/c1-16(2)9-11-18(5,6)13-20(15-21)14-19(7,8)12-10-17(3)4/h9-10,15H,11-14H2,1-8H3	CBMicro_049322	CC(=CCC(C)(C)CN(CC(C)(C)CC=C(C)C)C=O)C	6.0	2872358	COCONUT:(CNP0368197);PubChem:(2872358);SuperNatural:(SN00068761);ZINC bio:(ZINC04028813)	3153922	294.2795	941.4256513738633	11886_sirius_12762	12762
-9675	1	1	2	2	0.05056650767059852	-333.62517484326156	0.9999999999999999	15.775254196435046	C37H59NO3	[M - H2O + H]+	XTIZDDXCUPEHBB	InChI=1S/C37H59NO3/c1-3-4-8-18-30(19-12-6-11-17-29-15-9-5-10-16-29)26-32-22-23-33(27-31-20-13-7-14-21-31)36(34(32)24-25-38)35(28(2)39)37(40)41/h6-7,12-14,20-23,28-30,32-36,39H,3-5,8-11,15-19,24-27,38H2,1-2H3,(H,40,41)	null	CCCCCC(CC=CCCC1CCCCC1)CC2C=CC(C(C2CC[NH3+])C(C(C)O)C(=O)[O-])CC3=CC=CC=C3	0.0	""	COCONUT:(CNP0102221 CNP0362203);SuperNatural:(SN00165950)	3145728	548.44704	873.1096759834763	10833_sirius_11604	11604
-9676	1	1	1	1	0.0503793607571431	-722.8931873886445	0.9999999999999999	71.94412459447503	C26H39NO9	[M + H]+	WNIGHBYIOLQQSJ	InChI=1S/C26H39NO9/c1-5-27-10-22(11-32-3)7-6-16(29)25-19(22)20(36-13(2)28)26(21(25)27)24(34-12-35-26)9-15(33-4)14-8-23(25,31)18(24)17(14)30/h14-21,29-31H,5-12H2,1-4H3	null	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)O)COC	-1.06124079	""	COCONUT:(CNP0231430);Natural Products:(UNPD5366);SuperNatural:(SN00329510)	3178496	510.27056	434.4425	3659_sirius_3777	3777
-9677	1	4	1	8	0.050318055253964725	-336.82025061837015	0.03718592964824121	65.70827944840507	C15H19NO4S2	[M + H]+	DUTQZUMFFDWHBC	InChI=1S/C15H19NO4S2/c1-11(17)22-10-14(18)16-7-8-21-15(16)9-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3	Guaisteina	CC(=O)SCC(=O)N1CCSC1COC2=CC=CC=C2OC	2.4000001	65876;44366032;44366068	PubChem class - safety and toxic;PubChem:(65876 44366032 44366068);PubMed	67108930	342.08259	76.02687499999999	505_sirius_516	516
-9678	1	1	1	1	0.05031596276427524	-515.4361929799121	0.9999999999999999	60.937478737515626	C34H50N2O2	[M + H]+	YGWGLTKJAUDPSS	InChI=1S/C34H51N2O2/c1-21-13-29-33(4,31-30(21)32(31,2)3)27-8-6-7-24(20-37)26(27)17-34(29)11-9-22(16-34)14-25(28(38)19-35-5)15-23-10-12-36-18-23/h10,12-13,18,22,24-28,30-31,35,37-38H,1,6-9,11,14-17,19-20H2,2-5H3/q+1	null	CC1(C2C1C3(C4CCCC(C4CC5(C3=CC2=C)CCC(C5)CC(CC6=C[CH+]N=C6)C(CNC)O)CO)C)C	0.0	""	COCONUT:(CNP0027696 CNP0250656);SuperNatural:(SN00170021)	3145728	519.39526	915.3325	11443_sirius_12269	12269
-9679	1	1	1	1	0.0503041920681233	-339.0279399230364	0.9999999999999999	49.09558623928481	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36392	973.3125	12379_sirius_13309	13309
-9680	1	1	1	1	0.05023669213514551	-368.2050047028945	0.0	30.758056492072217	C30H36N2O8	[M + H]+	QHZVCUYLHZZXQD	InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3	1H-Pyrrole-3,4-dicarboxylicacid, 1,1''-(1,4-phenylene)bis[2,5-dimethyl-, tetraethyl ester (9CI)	CCOC(=O)C1=C(N(C(=C1C(=O)OCC)C)C2=CC=C(C=C2)N3C(=C(C(=C3C)C(=O)OCC)C(=O)OCC)C)C	5.19999981	3494754	PubChem:(3494754);PubChem class - safety and toxic	67108866	553.25544	390.6762109375	3226_sirius_3323	3323
-9681	1	1	1	1	0.050229050313968446	-99.36699183731209	0.9999999999999999	20.89539439193183	C11H18O9	[M - H4O2 + H]+	FMHJNIRDGYFPEC	InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2	6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose	C=C(C(CO)O)C(=O)OCC1C(C(C(C(O1)O)O)O)O	-3.5	25034024;24939251;56940682;101377763;101869117	COCONUT:(CNP0204600);Natural Products:(UNPD190331 UNPD31802);PubChem:(25034024 24939251 56940682 101377763 101869117);SuperNatural:(SN00232319);CHEBI:(87124);MeSH:(25034024);KEGG:(C21186);PubMed;Biocyc:(CPD-18286);KEGG Mine	8593115494	259.08134	251.91875	1340_sirius_1374	1374
-9682	1	1	1	1	0.05015134846800781	-167.81476868565292	0.9999999999999999	42.48778661182476	C23H30O7	[M + Na]+	KGBITPLFAPVFHQ	InChI=1S/C23H30O7/c1-12(2)21(25)29-19-16(11-24)9-7-8-14(5)10-17-18(15(6)23(27)28-17)20(19)30-22(26)13(3)4/h9-13,17-20H,6-8H2,1-5H3	[(3aS,4S,5S,10E)-6-formyl-10-methyl-3-methylidene-5-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate	CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)OC(=O)C(C)C)C(=C)C(=O)O2	3.20000005	5317689	COCONUT:(CNP0305839);KNApSAcK:(11854);Natural Products:(UNPD99076);PubChem:(5317689);SuperNatural:(SN00247353)	3178514	441.18943	588.46154296875	6224_sirius_6562	6562
-9683	1	1	1	1	0.05007298655167837	-555.8065453725369	0.9999999999999999	29.819273418994094	C27H37NO8	[M + H]+	DVLNOPAQKKGNMX	InChI=1S/C27H37NO8/c1-15-7-10-20(31)14-22-17(3)24(32)27(6,26(34)36-22)23(28-25(33)18(4)29)13-16(2)9-12-21(11-8-15)35-19(5)30/h7-10,12-13,17-18,20-23,29,31H,11,14H2,1-6H3,(H,28,33)	Lankacidinol 8-acetate	CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(C)O)C)OC(=O)C)C)O	2.0999999	6445920;23305392;121231137	PubChem:(6445920 23305392 121231137);PubChem class - safety and toxic	67108866	504.26013	750.9300000000001	9391_sirius_10042	10042
-9684	1	2	1	1	0.04994704375470442	-159.37451849804356	0.9964824120603014	33.88770598845872	C19H39NO4	[M + H]+	UNQIFGWGEAIJPF	InChI=1S/C19H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)17-20(15-16-21)14-13-19(23)24/h18,21-22H,2-17H2,1H3,(H,23,24)	N-(2-Hydroxyethyl)-N-(2-hydroxytetradecyl)beta-alanine	CCCCCCCCCCCCC(CN(CCC(=O)O)CCO)O	2.29999995	44148676;99119530;99119531	PubChem:(44148676 99119530 99119531);NORMAN:(NS00061139)	262146	346.29587	626.465	6982_sirius_7387	7387
-9685	1	1	3	3	0.049802242545052916	-157.80889382573343	0.9999999999999999	99.75335062648644	C28H46O3	[M - H2O + H]+	CCJKDZZJQKPBID	InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3	null	CCC(CC)(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)O	5.30000019	57522254	PubChem:(57522254);PubMed;PubChem class - bio and metabolites	16777282	413.34209	987.1375	12587_sirius_13560	13560
-9686	1	2	1	1	0.049780635020898766	-493.5070717582457	0.05326633165829146	8.091120086931832	C20H24N4O8	[M + Na]+	DNHXPPJCZZCCCC	InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)	null	C#CC1=CC(=CC=C1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	-3.70000005	72694515;87057567;132495710	PubChem:(72694515 87057567 132495710);PubChem class - bio and metabolites	16777218	471.14794	186.9287158203125	742_sirius_762	762
-9687	1	3	1	6	0.04973132903937729	-392.907025062019	0.12512562814070352	41.04987568610749	C38H46O6	[M + K]+	XGODWRJSKXXZLI	InChI=1S/C38H46O6/c1-23-11-9-13-25(3)19-31-29(17-15-23)35(41-7)21-33(37(31)43-27(5)39)34-22-36(42-8)30-18-16-24(2)12-10-14-26(4)20-32(30)38(34)44-28(6)40/h13-16,21-22H,9-12,17-20H2,1-8H3	null	CC1=CCC2=C(C=C(C(=C2CC(=CCC1)C)OC(=O)C)C3=CC(=C4CC=C(CCC=C(CC4=C3OC(=O)C)C)C)OC)OC	9.90586567	""	COCONUT:(CNP0370851);Natural Products:(UNPD164016);SuperNatural:(SN00304096)	3178496	637.29328	958.1041406250001	12161_sirius_13066	13066
-9688	1	1	1	1	0.04969990744795256	-546.5199108872309	0.9703517587939701	49.40138355145446	C31H40N2O6	[M + H]+	QDGYMWPBIKSABL	InChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3	null	CC(C)(C)OC(=O)CCC1(C(OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4	4.19999981	23863215;23919097	PubChem:(23863215 23919097);CHEBI:(125219)	34	537.29616	579.13375	5995_sirius_6312	6312
-9689	1	1	1	1	0.04968946970739145	-258.4816831299287	0.9999999999999999	37.47567516680049	C18H26N2O6	[M + H]+	PJCAOXWCMOVGQL	InChI=1S/C18H26N2O6/c1-5-24-18-7-6-16(19-13(2)21)12-17(18)20(8-10-25-14(3)22)9-11-26-15(4)23/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)	3''-(Bis(2-acetoxyethyl)amino)-p-acetophenetidide	CCOC1=C(C=C(C=C1)NC(=O)C)N(CCOC(=O)C)CCOC(=O)C	1.29999995	88435	PubChem:(88435);NORMAN:(NS00026559)	262146	367.18703	355.8371875	2828_sirius_2911	2911
-9690	1	1	1	1	0.04968211374824193	-124.078229170233	0.9999999999999999	28.693350918491273	C14H22O9	[M + Na]+	BDFGGCOEKXWNGX	InChI=1S/C14H22O9/c1-6-13(21-7(2)16)8(3-4-20-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h3-4,6,8-15,17-19H,5H2,1-2H3	null	CC1C(C(C=CO1)OC2C(C(C(C(O2)CO)O)O)O)OC(=O)C	-1.6090709	""	COCONUT:(CNP0103164);Natural Products:(UNPD50088 UNPD92828);SuperNatural:(SN00269410 SN00234634)	3178496	357.11611	295.6379443359375	1965_sirius_2017	2017
-9691	1	2	1	6	0.049414556375404775	-436.34220410541377	0.11457286432160804	32.412651111189	C22H35N5O4	[M + H]+	JSWMVBSNGZDTJF	InChI=1S/C22H35N5O4/c1-24-9-11-26(12-10-24)20(29)6-3-16-13-23-22(30)21-19(25(16)2)7-8-27(21)14-17-4-5-18(15-28)31-17/h4-5,16,19,21,28H,3,6-15H2,1-2H3,(H,23,30)	null	CN1CCN(CC1)C(=O)CCC2CNC(=O)C3C(N2C)CCN3CC4=CC=C(O4)CO	-0.899999976	38026597	COCONUT:(CNP0040213);PubChem:(38026597);SuperNatural:(SN00027568);ZINC bio:(ZINC30879596)	3153922	434.27541	276.97375	1688_sirius_1730	1730
-9692	1	1	1	1	0.04935237150871505	-521.1762559744498	0.9999999999999999	92.45798066701485	C36H42N2O6	[M + H]+	SMTKYORFZSFAQI	InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3	N,N''-Di(alpha-(6-metossi-2-naftil)propionilossi-2-etil)piperazina	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)C(C)C4=CC5=C(C=C4)C=C(C=C5)OC	6.5999999	13458845;24840401	PubChem:(13458845 24840401);PubChem class - safety and toxic	67108866	599.31148	747.6241699218749	9325_sirius_9968	9968
-9693	1	1	1	1	0.048965800451744715	-238.67759684855324	0.9999999999999999	70.39385432606409	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.29024	821.3175000000001	10206_sirius_10936	10936
-9694	1	1	1	1	0.048945857101205616	-520.8100422711273	0.9989949748743718	14.72292593008481	C34H68N2O2	[M + Na]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	559.51796	863.5000052833825	10789_sirius_11560	11560
-9695	1	1	1	1	0.04876046815391499	-563.4954075902607	0.9999999999999999	47.83166769673954	C29H34N2O10	[M + H]+	NLFAPZSBRVCHGP	InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)	tetraethyl 2,2''-[methylenebis(4,1-phenylenecarbamoyl)]dimalonate	CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC	5.0999999	93932	PubChem:(93932);NORMAN:(NS00052919)	262146	571.22975	393.2278942871094	3256_sirius_3354	3354
-9696	1	1	1	2	0.048649997368758004	-373.0064832393317	0.8321608040201007	34.557086198282164	C28H58O8	[M + H3N + H]+	JEKWNQSRRXIGSA	InChI=1S/C28H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-23-34-25-27-36-28-26-35-24-22-33-20-18-31-16-14-29/h29H,2-28H2,1H3	Tetradecylheptaethoxylate	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	4.90812492	218033	PubChem class - safety and toxic;PubChem:(218033);PubMed	67108930	540.44744	970.3925	12329_sirius_13253	13253
-9697	1	1	1	1	0.048648102279136934	-502.669334457761	0.9944723618090451	11.152938120804656	C34H68N2O2	[M + Na]+	UAXZKOFYXXDTFH	InChI=1S/C34H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)35-31-32-36-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,35,37)(H,36,38)	N,N''-Ethylenebis(palmitamide)	CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC	13.5	79654	NORMAN:(NS00019611);PubChem class - safety and toxic;PubChem:(79654)	67371010	559.51785	860.1195214847485	10659_sirius_11419	11419
-9698	1	1	1	2	0.04853581990549673	-388.78945089944284	0.9482412060301508	41.375999289083595	C21H31N5O6	[M + H]+	KRGMVSYTWZSWCN	InChI=1S/C21H31N5O6/c1-12(27)24-6-3-13(4-7-24)20(30)25-8-5-15-18(25)21(31)26-10-14(22-17(28)11-32-2)9-16(26)19(29)23-15/h13-16,18H,3-11H2,1-2H3,(H,22,28)(H,23,29)	N-[(3aS,5aR,7S,10aS)-1-(1-acetylpiperidine-4-carbonyl)-5,10-dioxo-3,3a,4,5a,6,7,8,10a-octahydro-2H-dipyrrolo[2,3-a:1'',2''-e][1,4]diazepin-7-yl]-2-methoxyacetamide	CC(=O)N1CCC(CC1)C(=O)N2CCC3C2C(=O)N4CC(CC4C(=O)N3)NC(=O)COC	-2.0	4236868;11882126	COCONUT:(CNP0030560);PubChem:(4236868 11882126);SuperNatural:(SN00007439);ZINC bio:(ZINC04201124)	3153922	450.23415	89.43015625000001	535_sirius_546	546
-9699	1	1	1	2	0.04846766058392015	-306.05877171008444	0.242713567839196	23.287234918804632	C14H25N5O4	[M + H]+	RVICANJKNJNUAQ	InChI=1S/C14H25N5O4/c1-2-3-11-15-12(18-14(8-20,9-21)10-22)17-13(16-11)19-4-6-23-7-5-19/h20-22H,2-10H2,1H3,(H,15,16,17,18)	2-(hydroxymethyl)-2-[(4-morpholin-4-yl-6-propyl-1,3,5-triazin-2-yl)amino]propane-1,3-diol	CCCC1=NC(=NC(=N1)N2CCOCC2)NC(CO)(CO)CO	-0.600000024	3080125	PubChem:(3080125);PubChem class - safety and toxic	67108866	328.19717	109.867265625	590_sirius_603	603
-9700	1	1	1	1	0.04846294411119391	-409.9103467719418	0.9999999999999999	20.22636224373723	C34H42N2O4	[M + Na]+	GLBNXWXJFLQDMX	InChI=1S/C34H42N2O4/c1-2-3-4-5-6-7-29(37)12-8-24-11-15-32(39)33(23-24)40-19-17-25-10-14-31(38)28(20-25)22-26-9-13-30-27(21-26)16-18-36-34(30)35/h6-7,9-11,13-15,20-21,23,34,36,38-39H,2-5,8,12,16-19,22,35H2,1H3/p+1	null	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OCCC2=CC(=C(C=C2)O)CC3=CC4=C(C=C3)C(NCC4)[NH3+]	0.0	""	COCONUT:(CNP0088534 CNP0419388);SuperNatural:(SN00176772)	3145728	565.30469	798.99125	9940_sirius_10645	10645
-9701	1	1	1	1	0.048362491247992676	-245.06535279240177	0.9999999999999999	92.93725962468864	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29529	998.3277015994443	12722_sirius_13718	13718
-9702	1	1	1	1	0.048295656749974686	-245.61112427335385	0.9999999999999999	112.17949581433174	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29546	1010.0226706433297	12851_sirius_13862	13862
-9703	1	2	1	2	0.04816995124507712	-341.03046488024887	0.011557788944723622	46.29355063035835	C9H20O5S	[M + Na]+	GEEVSRUOEMMSBH	InChI=1S/C9H20O5S/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)	2-hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonic Acid	CC(C)CC(C)OCC(CS(=O)(=O)O)O	0.5	108531	PubChem:(108531);NORMAN:(NS00055531)	262146	263.09138	196.17000000000002	806_sirius_826	826
-9704	1	1	1	1	0.048097029855847795	-239.79810186006037	0.9999999999999999	48.38434399677555	C15H17NO3	[M + Na]+	MILHABZHVCQCPH	InChI=1S/C15H17NO3/c1-2-3-4-11-19-13-7-5-12(6-8-13)16-14(17)9-10-15(16)18/h5-10H,2-4,11H2,1H3	1-(4-pentoxyphenyl)pyrrole-2,5-dione	CCCCCOC1=CC=C(C=C1)N2C(=O)C=CC2=O	3.08709931	3114525	COCONUT:(CNP0033933);PubChem:(3114525);SuperNatural:(SN00121495);ZINC bio:(ZINC03159142)	3153922	282.11072	600.173610534668	6397_sirius_6744	6744
-9705	1	1	1	1	0.04808974273157814	-235.2157308938247	0.9999999999999999	112.8611972941862	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29523	992.4128515483438	12654_sirius_13646	13646
-9706	1	1	1	1	0.048018479075947695	-340.4514042718446	0.9999999999999999	42.86780976090621	C30H52N2O2	[M + H]+	CXFKWMQQNSTRAS	InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3	Leucettamol A	CC(C(CCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(C)N)O)O)N	6.19999981	380957;495723;6271251;5468255;6443693;9984898;20839725;23427426;44570361;50990452	COCONUT:(CNP0113258);KNApSAcK:(44866);Natural Products:(UNPD134469 UNPD193015 UNPD220303);PubChem:(380957 495723 6271251 5468255 6443693 9984898 20839725 23427426 44570361 50990452);SuperNatural:(SN00238078 SN00323463);MeSH:(5468255 6271251 6443693 9984898 44570361);PubMed	3178582	473.41057	964.299296875	12254_sirius_13170	13170
-9707	1	1	1	1	0.04798975812414911	-245.8952210956938	0.9999999999999999	144.76230795267844	C21H37NO	[M + H]+	KEPLGVIQZKUMPL	InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-21-18-15-16-19-22-21/h15-16,18-19H,2-14,17,20H2,1H3	2-hexadecoxypyridine	CCCCCCCCCCCCCCCCOC1=CC=CC=N1	8.01101589	96441	PubChem:(96441);NORMAN:(NS00039873)	262146	320.29528	960.1246875	12196_sirius_13105	13105
-9708	1	1	1	1	0.0479865096312466	-413.16115184566775	0.9999999999999999	84.68645509919348	C24H35NO6	[M + H]+	LSBVKORITUHVTC	InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)	2-[(15-methoxy-11-methyl-7,13-dioxo-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-17-yl)oxy]-N-propan-2-ylacetamide	CC1CCCC(=O)CCCCCC2=C(C(=CC(=C2)OCC(=O)NC(C)C)OC)C(=O)O1	4.19999981	4964692;7094847	COCONUT:(CNP0325071);PubChem:(4964692 7094847);SuperNatural:(SN00073221);PubMed;ZINC bio:(ZINC04085279)	3153986	434.25479	547.8323437500001	5422_sirius_5671	5671
-9709	1	1	1	1	0.04794858748728823	-335.6007273937292	0.9999999999999999	117.23550585901619	C20H27NO2	[M + H]+	UEGAQGKWTVLZBL	InChI=1S/C20H27NO2/c1-22-20-16-18(21)13-14-19(20)23-15-9-4-2-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-14,16H,2-4,6,9-10,15,21H2,1H3	4-((7-Phenylheptyl)oxy)-m-anisidine	COC1=C(C=CC(=C1)N)OCCCCCCCC2=CC=CC=C2	5.5	27232	PubChem:(27232);PubChem class - safety and toxic	67108866	314.21198	647.5432812500001	7423_sirius_7872	7872
-9710	1	1	2	2	0.047888974836822966	-46.823721924028284	0.9999999999999999	236.1693252421401	C15H22O	[M + H]+	KUFXJZXMWHNCEH	InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3	alfa-Cyperone	CC1=C2CC(CCC2(CCC1=O)C)C(=C)C	3.79999995	273568;5316284;6452086;10513031;10632629;12069824;12303268;89528182	HMDB:(37061);SuperNatural:(SN00131492 SN00157374 SN00367208);ZINC bio:(ZINC05029090);additional;MeSH:(6452086);PubMed;COCONUT:(CNP0261866);KNApSAcK:(12759);Natural Products:(UNPD13781 UNPD190402 UNPD91019);PubChem:(273568 5316284 6452086 10513031 10632629 12069824 12303268 89528182);PubChem class - bio and metabolites;KEGG:(C17090)	20488542	219.17482	783.345859375	9803_sirius_10493	10493
-9711	1	1	1	6	0.04788458820948299	-720.1946069181749	0.8005025125628141	31.205856506189694	C19H24N2O6S	[M + H]+	FVIIUOKQRWILTI	InChI=1S/C19H24N2O6S/c1-28-19-7-9-12(23)3-5-14(25)16(9)21(19)17(26)10-6-8-11(22)2-4-13(24)15(8)20(10)18(19)27/h8-10,13-16,24-25H,2-7H2,1H3	null	CSC12CC3C(N1C(=O)C4CC5C(N4C2=O)C(CCC5=O)O)C(CCC3=O)O	-1.5	139585942	PubChem:(139585942);COCONUT:(CNP0353645)	2097154	409.14351	321.13625	2355_sirius_2424	2424
-9712	1	4	1	3	0.047866527561608814	-301.8448357773135	0.01909547738693468	5.6487478325722655	C24H32N6O3	[M + Na]+	BNQTXDVBJLRWNB	InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)	Fondenafil	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C	2.20000005	135564767;136219946	PubChem:(135564767 136219946);NORMAN:(NS00014951)	262146	475.24303	866.16	10786_sirius_11557	11557
-9713	1	1	2	2	0.04780663603540403	-198.72275774813954	0.9999999999999999	50.24327777044722	C12H20N2O6	[M + H]+	QHGMHKBBZONBCP	InChI=1S/C12H20N2O6/c15-9(13-7-11(17)18)5-3-1-2-4-6-10(16)14-8-12(19)20/h1-8H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)	N,N''-(1,8-Dioxo-1,8-octanediyl)bisglycine	C(CCCC(=O)NCC(=O)O)CCC(=O)NCC(=O)O	-0.300000012	15168778	PubChem:(15168778);PubChem class - safety and toxic	67108866	289.14018	240.64249999999998	1230_sirius_1262	1262
-9714	1	1	1	1	0.047805507866845225	-567.4588722277205	0.9999999999999999	11.050698166795364	C25H37NO8	[M + H]+	WTGSJCREXITWMD	InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3	Dimethyl ((1-(2-ethoxy-2-oxoethyl)-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolyl)methyl)(2-methylpropyl)malonate	CCOC(=O)CC1C2=CC(=C(C=C2CCN1CC(CC(C)C)(C(=O)OC)C(=O)OC)OC)OC	3.4000001	44151280	PubChem:(44151280);NORMAN:(NS00062611)	262146	480.25995	608.665	6586_sirius_6954	6954
-9715	1	3	1	3	0.04774079920582893	-374.5326118109997	0.031155778894472366	41.086736902525395	C20H33NO10	[M + H]+	MCZXTZIIMNQSRN	InChI=1S/C20H33NO10/c1-9-6-20(27-5,31-11(3)10(9)2)17(24)18(25)21-19-16-15(28-8-29-19)14(26-4)13(23)12(7-22)30-16/h10-17,19,22-24H,1,6-8H2,2-5H3,(H,21,25)	null	CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CO)O)OC)OCO2)O)OC)C	-1.10000002	118718435;118718442	PubChem:(118718435 118718442);COCONUT:(CNP0336754)	2097154	448.21828	252.01762694358825	1343_sirius_1377	1377
-9716	1	1	1	1	0.047701194034270054	-240.84682341601086	0.9999999999999999	20.026923519226212	C16H21NO6	[M + Na]+	LDRWTKQWSXGSTM	InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)	Commericial	CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)OCC1=CC=CC=C1	1.89999998	4450951;7017886;7017887;11759109;54028187;71317355;90965018	MeSH:(7017887);PubChem:(4450951 7017886 7017887 11759109 54028187 71317355 90965018);PubMed;ZINC bio:(ZINC02539200)	8262	346.1265	345.05123046874996	2680_sirius_2759	2759
-9717	1	1	1	1	0.0470569890022224	-354.0145674085039	0.9999999999999999	27.693649909258692	C33H48N2O2	[M + Na]+	OCJADZHGQNQVFF	InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3	Difenilacetato di N-etil,N-(beta-dietilaminoetil)-3-aminometil-2-bornanolo	CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C	7.4000001	204907	PubChem:(204907);PubChem class - safety and toxic	67108866	527.36159	962.8775	12236_sirius_13151	13151
-9718	1	1	1	1	0.04697106976704115	-557.39385167346	0.9999999999999999	33.512995777190525	C29H34N2O10	[M + H]+	NLFAPZSBRVCHGP	InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)	tetraethyl 2,2''-[methylenebis(4,1-phenylenecarbamoyl)]dimalonate	CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC	5.0999999	93932	PubChem:(93932);NORMAN:(NS00052919)	262146	571.2296	416.22486144498	3494_sirius_3609	3609
-9719	1	1	1	2	0.04690821884865524	-431.22917551484346	0.6432160804020101	56.99895030564141	C21H20N4O6	[M + H]+	CSROEJXVRAZBAD	InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)	2-Desamino-5,8-dideazafolic acid	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=CNC3=O	0.899999976	135625326;135786999	MeSH:(135625326);PubChem:(135625326 135786999);PubMed	70	425.14735	560.8975	5666_sirius_5943	5943
-9720	1	1	1	1	0.04690176410509983	-376.77835450495184	0.9999999999999999	55.927315007790035	C20H29N3O3	[M + H]+	GSJBGSFIJCJFML	InChI=1S/C20H29N3O3/c1-3-16-14-23(20(26)17-7-5-4-6-8-17)12-9-18(16)13-19(25)22-11-10-21-15(2)24/h4-8,16,18H,3,9-14H2,1-2H3,(H,21,24)(H,22,25)	null	CCC1CN(CCC1CC(=O)NCCNC(=O)C)C(=O)C2=CC=CC=C2	1.5	40534476	COCONUT:(CNP0022894);PubChem:(40534476);SuperNatural:(SN00012409);ZINC bio:(ZINC05414199)	3153922	360.22876	327.1957378005981	2458_sirius_2530	2530
-9721	1	1	1	1	0.04687943715265365	-452.08536881264956	0.9999999999999999	9.50448095265794	C30H43NO5	[M + Na]+	UMNIRIWVFVQFDF	InChI=1S/C30H43NO5/c1-27(2)16-24(28(3,4)31(27)35)26(34)36-17-25(33)23-10-9-21-20-8-7-18-15-19(32)11-13-29(18,5)22(20)12-14-30(21,23)6/h15-16,20-23,35H,7-14,17H2,1-6H3	Deoxycorticosterone nitroxide	CC1(C=C(C(N1O)(C)C)C(=O)OCC(=O)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C)C	4.98128223	194298	MeSH:(194298);PubChem:(194298);PubMed	70	520.30381	773.915	9662_sirius_10332	10332
-9722	1	1	1	1	0.046793315533539825	-785.6665406344202	0.9809045226130655	40.58545640104462	C19H24N2O6S	[M + H]+	FVIIUOKQRWILTI	InChI=1S/C19H24N2O6S/c1-28-19-7-9-12(23)3-5-14(25)16(9)21(19)17(26)10-6-8-11(22)2-4-13(24)15(8)20(10)18(19)27/h8-10,13-16,24-25H,2-7H2,1H3	null	CSC12CC3C(N1C(=O)C4CC5C(N4C2=O)C(CCC5=O)O)C(CCC3=O)O	-1.5	139585942	PubChem:(139585942);COCONUT:(CNP0353645)	2097154	409.14345	348.98062500000003	2741_sirius_2821	2821
-9723	1	1	1	2	0.046670750979881985	-474.17353531286466	0.591959798994975	52.625769491976314	C27H22N2O7	[M + H]+	YHOZMOOGCNLZGJ	InChI=1S/C27H22N2O7/c1-34-24-12-8-17(13-25(24)35-2)27(33)36-23-11-7-16-5-3-4-6-19(16)21(23)15-28-29-26(32)20-10-9-18(30)14-22(20)31/h3-15,30-31H,1-2H3,(H,29,32)	[1-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate	COC1=C(C=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)C=NNC(=O)C4=C(C=C(C=C4)O)O)OC	5.30000019	3832436;5935163;9638115	PubChem:(3832436 5935163 9638115);PubChem class - safety and toxic	67108866	487.15014	647.59375	7425_sirius_7874	7874
-9724	1	1	1	1	0.04663030483065888	-319.303609033204	0.9999999999999999	91.09669360622811	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36383	926.54859375	11655_sirius_12506	12506
-9725	1	4	1	4	0.046497920117814444	-294.4108626455392	0.010552763819095477	52.60827058305137	C23H44N2O4	[M + Na]+	RXQZXAKDIGSTAT	InChI=1S/C23H44N2O4/c1-3-24-16-23(29,15-22(27)28)14-6-4-5-7-18-8-10-19(11-9-18)20-12-13-21(26)17(2)25-20/h17-21,24-26,29H,3-16H2,1-2H3,(H,27,28)/p+1	null	CC[NH2+]CC(CCCCCC1CCC(CC1)C2CCC(C([NH2+]2)C)O)(CC(=O)[O-])O	0.0	""	COCONUT:(CNP0006516 CNP0253589);SuperNatural:(SN00164245)	3145728	435.32009	896.45375	11174_sirius_11965	11965
-9726	1	1	1	1	0.04644869773025771	-314.73873058565357	0.9999999999999999	50.766431229244546	C27H47NO	[M + H]+	AGRHLODVOQJVIA	InChI=1S/C27H47NO/c1-17(2)6-11-25(28)18(3)22-9-10-23-21-8-7-19-16-20(29)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,29H,6,8-16,28H2,1-5H3	22-Aminocholesterol	CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)N	6.80000019	170937;10024012;10318890;21677641;21723598;21124922;53642007	MeSH:(170937);PubChem:(170937 10024012 10318890 21677641 21723598 21124922 53642007);PubMed	70	402.37372	910.4393603515625	11384_sirius_12204	12204
-9727	1	1	1	1	0.0461719166353442	-268.17895661359967	0.9999999999999999	14.224949107400155	C25H37NO3	[M + Na]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	422.26696	924.5010900878906	11627_sirius_12476	12476
-9728	1	1	1	1	0.04615554843528414	-349.4917467430482	0.9999999999999999	10.573007250776893	C23H33NO3	[M + Na]+	QGWHXMQIGXYCIW	InChI=1S/C23H33NO3/c1-14(25)24-13-21(27)20-7-6-18-17-5-4-15-12-16(26)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3,(H,24,25)	null	CC(=O)NCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	3.55780768	56620229	PubChem:(56620229);MeSH:(56620229)	6	394.23571	855.5462872314453	10622_sirius_11380	11380
-9729	1	1	1	1	0.04613740907348093	-488.37247523057863	0.9999999999999999	82.61851674148258	C25H37NO3	[M + H]+	VAPSMQAHNAZRKC	InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)	Epristeride	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	5.0999999	68741;9801084;10024010;14507058;44338662;54382070;54382071;57285451;53315070;122130323;134688837;138756147	COCONUT:(CNP0167608);PubChem:(68741 9801084 10024010 14507058 44338662 54382070 54382071 57285451 53315070 122130323 134688837 138756147);CHEBI:(31552);ZINC bio:(ZINC03796232);MeSH:(68741);PubMed	2105446	400.2853	881.8803078997134	10991_sirius_11770	11770
-9730	1	1	1	2	0.04605197476514495	-255.39989874116807	0.9874371859296482	70.7616183147996	C24H49NO6	[M + H]+	NXLFPCFLIXFFRH	InChI=1S/C24H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-24(31)23(30)22(29)21(28)20(27)19-26/h20-23,26-30H,2-19H2,1H3,(H,25,31)	N-Octadecyl-D-gluconamide	CCCCCCCCCCCCCCCCCCNC(=O)C(C(C(C(CO)O)O)O)O	5.19999981	87614;78169996;98198980;98198982;117066045;129728011	PubChem:(87614 78169996 98198980 98198982 117066045 129728011);NORMAN:(NS00051706)	262146	448.3641	928.161438210904	11680_sirius_12532	12532
-9731	1	1	1	2	0.04590825021111756	-594.1918097142214	0.9804020100502515	23.809191625404424	C20H23NO8S	[M + Na]+	CNCGNIVVLQEYNA	InChI=1S/C20H23NO8S/c1-26-16-7-4-14(12-18(16)28-3)6-9-20(22)21-11-10-15-5-8-17(27-2)19(13-15)29-30(23,24)25/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)(H,23,24,25)	null	COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OS(=O)(=O)O	2.56113362	131839075	PubChem:(131839075);HMDB:(135498)	10	460.10451	422.7209375	3557_sirius_3672	3672
-9732	1	1	1	1	0.0458998288837491	-241.9690294464452	0.0015075376884422112	51.452659496893396	C19H14N4O4	[M + H]+	SINHYEPWLIMAIO	InChI=1S/C19H14N4O4/c24-22(25)17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)21-20-16-8-12-18(13-9-16)23(26)27/h1-13,20H	null	C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]	5.0999999	71673951	COCONUT:(CNP0058645);PubChem:(71673951);SuperNatural:(SN00139637);ZINC bio:(ZINC68581855)	3153922	363.1095	235.06375	1180_sirius_1211	1211
-9733	1	1	1	1	0.04582598431145591	-382.4605694070065	0.9999999999999999	93.2643432339435	C32H46N2O2	[M + H]+	LLYGNRFRSDDNEH	InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3	null	CC1=CC(C(=C(C)C)C(C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC	6.30000019	90475946	COCONUT:(CNP0209341);Natural Products:(UNPD23284);PubChem:(90475946);SuperNatural:(SN00284107)	3178498	491.36376	928.7647826111922	11728_sirius_12585	12585
-9734	1	3	1	3	0.04580825761527145	-518.3845171827431	0.7296482412060301	27.80031607523214	C28H58O8	[M + H3N + H]+	JEKWNQSRRXIGSA	InChI=1S/C28H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-23-34-25-27-36-28-26-35-24-22-33-20-18-31-16-14-29/h29H,2-28H2,1H3	Tetradecylheptaethoxylate	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	4.90812492	218033	PubChem class - safety and toxic;PubChem:(218033);PubMed	67108930	540.44776	977.4725	12439_sirius_13375	13375
-9735	1	1	1	1	0.04561753831345854	-247.14081159911746	0.9999999999999999	73.7421918471654	C21H37NO2	[M + H]+	LIDXTLYRSPGZRF	InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-18-24-21-16-14-20(15-17-21)19-22(2,3)23/h14-17H,4-13,18-19H2,1-3H3	null	CCCCCCCCCCCCOC1=CC=C(C=C1)C[N+](C)(C)[O-]	6.80000019	86056080	MeSH:(86056080);PubChem:(86056080);PubMed	70	336.28988	831.9671875000001	10326_sirius_11062	11062
-9736	1	2	1	5	0.04557514591868735	-354.89086094452495	0.03517587939698493	63.2461793132768	C19H20N4O5S	[M + K]+	HDENVIKTAIGNNY	InChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1	2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-morpholin-4-yl-3-nitrobenzoate	CC1=C(SC=[N+]1CC#N)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]	2.79999995	5197049	PubChem:(5197049);CHEBI:(94205)	34	455.07864	712.62625	8750_sirius_9332	9332
-9737	1	1	1	1	0.04552906752022273	-409.2389733250201	0.9929648241206029	22.289455753381425	C19H25NO8	[M + Na]+	GWMMTXPUFREJAY	InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3	null	CCOC(=O)C(CC1=CNC2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O	0.400000006	101630361;131751633	COCONUT:(CNP0305605);HMDB:(34873);Natural Products:(UNPD165910);PubChem:(101630361 131751633);PubChem class - bio and metabolites	18907146	418.14806	462.92875000000004	4052_sirius_4191	4191
-9738	1	1	2	2	0.04543815234710733	-66.86988645369617	0.9999999999999999	236.87420614672905	C15H20O4	[M + H]+	SSZZFAJCDFWCJW	InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3	11,13-Dehydroeriolin	CC12CCC3C(O3)(CC4C(CC1O2)C(=C)C(=O)O4)C	1.70000005	435723;13817982;25227544;56931569;102004589;102060684;119055141;137705791	COCONUT:(CNP0270928);KNApSAcK:(12325);Natural Products:(UNPD67537 UNPD34100 UNPD88312 UNPD61245 UNPD57301 UNPD204314);PubChem:(435723 13817982 25227544 56931569 102004589 102060684 119055141 137705791);SuperNatural:(SN00341906 SN00293540 SN00327749 SN00325434 SN00346339);MeSH:(435723 13817982 102004589 137705791);PubMed	3178582	265.1437	295.29898437500003	1969_sirius_2021	2021
-9739	1	2	1	4	0.04537657255323895	-417.38699675192544	0.027135678391959798	17.89909280523657	C36H44N4O4	[M + K]+	GXBXRDBSGVMURQ	InChI=1S/C36H44N4O4/c41-33-13-5-1-9-29(33)25-37-17-19-38(26-30-10-2-6-14-34(30)42)21-23-40(28-32-12-4-8-16-36(32)44)24-22-39(20-18-37)27-31-11-3-7-15-35(31)43/h1-16,41-44H,17-28H2	null	C1CN(CCN(CCN(CCN1CC2=CC=CC=C2O)CC3=CC=CC=C3O)CC4=CC=CC=C4O)CC5=CC=CC=C5O	4.69999981	71677202	COCONUT:(CNP0294838);PubChem:(71677202);SuperNatural:(SN00143169);ZINC bio:(ZINC68606276)	3153922	635.29869	920.7275	11540_sirius_12378	12378
-9740	1	1	1	3	0.04534800557092202	-273.2745973172433	0.29195979899497493	37.0876461321015	C11H20N4O3	[M + Na]+	JCZVSLGVARRNCR	InChI=1S/C11H20N4O3/c1-6(12)11(18)15-5-3-4-8(15)10(17)14-7(2)9(13)16/h6-8H,3-5,12H2,1-2H3,(H2,13,16)(H,14,17)	null	CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)N)N	-1.49145818	44563947;117094710	PubChem:(44563947 117094710);PubMed;PubChem class - bio and metabolites	16777282	279.14198	497.73875	4535_sirius_4712	4712
-9741	1	1	1	4	0.04515126214469983	-671.1052185888592	0.9025125628140704	24.54472448164317	C19H21NO8S	[M + H]+	AASXZVQDGNSVST	InChI=1S/C19H21NO8S/c1-27-18-13(23)3-8(4-14(18)24)16-15(25)5-9-11(21)6-12(22)10(17(9)28-16)7-20-19(26)29-2/h3-4,6,15-16,21-25H,5,7H2,1-2H3,(H,20,26)	null	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)CNC(=O)SC)O)O	2.0	12176086	COCONUT:(CNP0246725);Natural Products:(UNPD96548);PubChem:(12176086);SuperNatural:(SN00363159)	3178498	424.10683	395.3829251861572	3282_sirius_3384	3384
-9742	1	1	1	1	0.045072704818252055	-253.88624030021535	0.9999999999999999	65.52414415587101	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.28979	826.12	10263_sirius_10996	10996
-9743	1	1	3	3	0.04501132105826298	-129.1164225097517	0.9999999999999999	197.2835338417175	C15H18O6	[M - H2O + H]+	BWDQITNIYSXSON	InChI=1S/C15H18O6/c1-10(16-4-13-7-19-13)2-12(18-6-15-9-21-15)3-11(1)17-5-14-8-20-14/h1-3,13-15H,4-9H2	1,3,5-Tris(2,3-epoxypropoxy)benzene	C1C(O1)COC2=CC(=CC(=C2)OCC3CO3)OCC4CO4	0.899999976	107247	PubChem:(107247);NORMAN:(NS00049103)	262146	277.10747	355.5346875	2819_sirius_2902	2902
-9744	1	1	1	1	0.0449712104615249	-326.63087177932084	0.9999999999999999	38.604814981126125	C30H52N2O2	[M + H]+	CXFKWMQQNSTRAS	InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3	Leucettamol A	CC(C(CCCCCCC=CCC=CCC=CCC=CCC=CCC=CCC(C(C)N)O)O)N	6.19999981	380957;495723;6271251;5468255;6443693;9984898;20839725;23427426;44570361;50990452	COCONUT:(CNP0113258);KNApSAcK:(44866);Natural Products:(UNPD134469 UNPD193015 UNPD220303);PubChem:(380957 495723 6271251 5468255 6443693 9984898 20839725 23427426 44570361 50990452);SuperNatural:(SN00238078 SN00323463);MeSH:(5468255 6271251 6443693 9984898 44570361);PubMed	3178582	473.41019	968.8421731675696	12319_sirius_13241	13241
-9745	1	2	1	2	0.044788137998769295	-356.03616673116056	0.020100502512562818	69.10238502279968	C18H19N5O6	[M + H]+	PIJLSHWHXPTMNY	InChI=1S/C18H19N5O6/c1-3-21(4-2)18(25)12-5-7-14(8-6-12)19-20-17(24)13-9-15(22(26)27)11-16(10-13)23(28)29/h5-11,19H,3-4H2,1-2H3,(H,20,24)	4-[2-(3,5-dinitrobenzoyl)hydrazinyl]-N,N-diethylbenzamide	CCN(CC)C(=O)C1=CC=C(C=C1)NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]	2.9000001	5747328	PubChem:(5747328);PubChem class - safety and toxic	67108866	402.13988	366.58046875	2964_sirius_3052	3052
-9746	1	1	1	1	0.04472195584907732	-540.1226162819055	0.9999999999999999	121.83550319189908	C24H35NO7	[M + H]+	CADWDUBJVBYWFP	InChI=1S/C24H35NO7/c1-27-11-20-6-5-17(29-3)23-15-7-13-14(28-2)8-22(24(15,26)18(13)30-4)21(9-16(20)23,31-12-32-22)19(23)25-10-20/h10,13-19,26H,5-9,11-12H2,1-4H3	null	COCC12CCC(C34C1CC5(C3N=C2)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC	-1.10000002	101986488	PubChem:(101986488);KNApSAcK:(27994)	18	450.24957	550.6377124023438	5510_sirius_5774	5774
-9747	1	1	1	1	0.04466613660155917	-895.989447217572	0.9999999999999999	73.3862743388596	C38H49N3O6	[M + H]+	LCHXZVDIUAWDJA	InChI=1S/C38H48N3O6/c1-3-25-8-4-5-9-26(25)10-6-12-31(43)36(46)32(44)14-13-24-20-30(35(45)33(21-24)47-2)34-28-16-19-41-37(39)29(28)15-17-38(34,23-42)22-27-11-7-18-40-27/h7,11,15-21,25-26,34,36,42,45-46H,3-6,8-10,12-14,22-23H2,1-2H3,(H2,39,41)/q-1	null	CCC1CCCCC1CCCC(=O)C(C(=O)CCC2=CC(=C(C(=C2)OC)O)C3C4=C(C=CC3(CC5=CC=C[N-]5)CO)C(=NC=C4)N)O	0.0	""	COCONUT:(CNP0008449)	2097152	644.36893	730.3575	9087_sirius_9707	9707
-9748	1	9	1	9	0.044449818299280186	-426.3118881127252	0.020603015075376888	18.9545528903168	C15H18N2O5S	[M + K]+	MGWCYXPXWCPETA	InChI=1S/C15H18N2O5S/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20/h3-8,12,16,18H,9H2,1-2H3,(H,19,20)	Dansyl-l-serine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CO)C(=O)O	0.93319124	598788;6452804;10759723;10831165;13734201;74681674	NORMAN:(NS00058899);PubChem:(598788 6452804 10759723 10831165 13734201 74681674);ZINC bio:(ZINC02545083 ZINC02579057)	270338	377.05602	471.7275	4157_sirius_4303	4303
-9749	1	1	1	1	0.04410307088199057	-349.95674694000695	0.9999999999999999	57.05034052183625	C28H48N2O2	[M + H]+	NHTXVOKRJSZBJV	InChI=1S/C28H48N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h9-10,18-23,31-32H,11-17H2,1-8H3	null	CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C	4.5	10003604;71738118;101603245	COCONUT:(CNP0295268);KNApSAcK:(36988);Natural Products:(UNPD16527 UNPD165506);PubChem:(10003604 71738118 101603245);SuperNatural:(SN00226921 SN00313708)	3178514	445.37922	901.697236328125	11265_sirius_12072	12072
-9750	1	1	1	1	0.04375474311248637	-203.814380970368	0.9999999999999999	66.89004182773198	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.0549	536.7690625	5215_sirius_5443	5443
-9751	1	1	1	1	0.0437274131427684	-429.2344307925699	0.9999999999999999	77.21141179777105	C17H21NO4S	[M + H]+	NGWJQCDRHNFCSY	InChI=1S/C17H21NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11,18-19H,1-4H3	Oprea1_562535	CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)OC)C(C)C)O	3.5999999	706367;3691156	PubChem:(706367 3691156);PubMed;CHEBI:(114879)	98	336.12674	486.08000000000004	4348_sirius_4510	4510
-9752	1	1	1	1	0.04372150059090967	-470.94844423748975	0.9994974874371858	20.712619884144978	C28H46N2O3	[M + H]+	QVNOTNUGUHMPDI	InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,12,17-19,21-25,31-32H,9-11,13-15H2,1-7H3,(H,29,33)	null	CC=C(C)C(=O)NC1C(CC2(C(C1O)CCC3C2CCC4(C3=CCC4C(C)N(C)C)C)C)O	4.19999981	44358199	COCONUT:(CNP0078894);PubChem:(44358199);PubMed	2097218	459.3581	881.165	10964_sirius_11741	11741
-9753	1	1	3	3	0.043569565346742146	-190.5845301125286	0.9999999999999999	84.00276184490437	C29H48O3	[M - H2O + H]+	UQFZKTIHSICSPG	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)	b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)O)C)C	8.39999962	440507;3402173;21145105;23657837;53481018;135397947	COCONUT:(CNP0001914 CNP0009905);HMDB:(11662);PubChem:(440507 3402173 21145105 23657837 53481018 135397947);CHEBI:(20244 58387 18134);PubChem class - bio and metabolites;KEGG:(C04840);YMDB:(182 819);Plantcyc:(CPD4KF-4 CPD-5846);Biocyc:(CPD-8597 CPD-5846 CPD-21724)	19073322	427.35764	1012.22328125	12874_sirius_13887	13887
-9754	1	1	1	3	0.043477145155808646	-623.3225481381335	0.1291457286432161	72.2835940475364	C21H29N5O8	[M + H]+	IFAOJWCXOQHSQT	InChI=1S/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)	N-Succinyl-Ala-Ala-Val p-nitroanilide	CC(C)C(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O	0.600000024	5003687;20833159;124524714;124524715;124820971	NORMAN:(NS00054211);PubChem:(5003687 20833159 124524714 124524715 124820971);PubMed;ZINC bio:(ZINC13523009 ZINC39949177 ZINC39949178 ZINC39949179 ZINC39949180)	270402	480.20833	212.34484375	941_sirius_967	967
-9755	1	1	1	1	0.04347369857106593	-106.82244119569737	0.9999999999999999	47.19437709775201	C7H11NO6	[M + Na]+	IUDDUZNBNUDUSY	InChI=1S/C7H11NO6/c9-6(10)4-2-1-3-5(7(11)12)8(13)14/h5H,1-4H2,(H,9,10)(H,11,12)	2-nitroheptanedioic acid	C(CCC(=O)O)CC(C(=O)O)[N+](=O)[O-]	0.400000006	23324925	PubChem:(23324925);NORMAN:(NS00065489)	262146	228.04837	75.665625	470_sirius_480	480
-9756	1	1	1	1	0.043332151371102745	-410.88889353396394	0.9999999999999999	13.07431472513717	C32H34N2O6	[M + Na]+	HXWKOZXSDVTPBD	InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)	tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate	CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C	7.0	3063814	PubChem:(3063814);PubChem class - safety and toxic	67108866	565.23157	695.42078125	8373_sirius_8926	8926
-9757	1	3	1	6	0.043313550286242695	-446.5880615835678	0.028643216080402014	73.54462711996105	C20H30N4O5S	[M + Na]+	XNNHSRPCIOINDN	InChI=1S/C20H30N4O5S/c1-13(2)22-19(25)9-4-15-11-21-20(26)18-10-14(12-24(15)18)23-30(27,28)17-7-5-16(29-3)6-8-17/h5-8,13-15,18,23H,4,9-12H2,1-3H3,(H,21,26)(H,22,25)	null	CC(C)NC(=O)CCC1CNC(=O)C2N1CC(C2)NS(=O)(=O)C3=CC=C(C=C3)OC	0.699999988	26762074	COCONUT:(CNP0053313);PubChem:(26762074);SuperNatural:(SN00023699);ZINC bio:(ZINC15707410)	3153922	461.18234	704.0975	8544_sirius_9114	9114
-9758	1	1	1	1	0.04327709709038268	-496.9887901029687	0.35226130653266335	55.74291348749297	C31H36N2O4	[M + H]+	VEXUQYCDGUTBQK	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3	null	CC1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3COC1CN(C)C(=O)CC4=CC=CC=C4)C(C)CO	4.0999999	54637710;54637711;54637712;56835230;56835271;56835440;71760745	PubChem:(54637710 54637711 54637712 56835230 56835271 56835440 71760745);CHEBI:(98665 99349 99632 97124 101498 100623)	34	501.27563	570.52	5809_sirius_6102	6102
-9759	1	1	1	1	0.043139538165766725	-242.0762403413461	0.9984924623115576	38.37412010854828	C12H17NO5S	[M + H]+	IUSXEUQBVFGGRQ	InChI=1S/C12H17NO5S/c1-8(2)7-18-9-4-5-11(19(13,15)16)10(6-9)12(14)17-3/h4-6,8H,7H2,1-3H3,(H2,13,15,16)	methyl 5-(2-methylpropoxy)-2-sulfamoylbenzoate	CC(C)COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC	1.58592045	50949	PubChem:(50949);PubChem class - safety and toxic	67108866	288.08872	571.3325	5823_sirius_6116	6116
-9760	1	1	1	1	0.042752204209305054	-199.61843502639675	0.9999999999999999	92.74501102906349	C23H30O4	[M + Na]+	RXNMVTIOVLVLKE	InChI=1S/C23H30O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h9,12,17-18,20H,4-8,10-11,13H2,1-3H3	9,11-Dehydro-doca	CC(=O)OCC(=O)C1CCC2C1(CC=C3C2CCC4=CC(=O)CCC43C)C	3.0	6452101;68650251;68040194	MeSH:(6452101);PubChem:(6452101 68650251 68040194);PubMed	70	393.20412	801.434140625	9959_sirius_10666	10666
-9761	1	1	1	1	0.042722608991459736	-235.503281594446	0.9999999999999999	56.12212608001666	C19H35NO	[M + H]+	KFTTUFZANDBSTG	InChI=1S/C19H35NO/c21-19(17-10-4-1-5-11-17,18-12-6-2-7-13-18)16-20-14-8-3-9-15-20/h17-18,21H,1-16H2	Dicyclidol	C1CCC(CC1)C(CN2CCCCC2)(C3CCCCC3)O	5.0	133970	MeSH:(133970);PubChem:(133970);PubMed	70	294.27956	946.7525	11975_sirius_12862	12862
-9762	1	2	1	2	0.04262097500120329	-223.1900093897051	0.02261306532663317	20.09196315269139	C9H7N5O3	[M + Na]+	VWQZJJZGISNFOE	InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14)	Acitazanolast	C1=CC(=CC(=C1)NC(=O)C(=O)O)C2=NNN=N2	0.300000012	2006;6992115	MeSH:(2006);PubChem class - safety and toxic;PubChem:(2006 6992115);PubMed;CHEBI:(134948)	67108966	256.04321	76.3037109375	499_sirius_510	510
-9763	1	1	1	1	0.04259531076357497	-469.3220812277992	0.0	40.942176408881835	C29H34N2O10	[M + H]+	NLFAPZSBRVCHGP	InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)	tetraethyl 2,2''-[methylenebis(4,1-phenylenecarbamoyl)]dimalonate	CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC	5.0999999	93932	PubChem:(93932);NORMAN:(NS00052919)	262146	571.23013	372.66625	3027_sirius_3115	3115
-9764	1	2	1	2	0.042494103995562214	-310.32842861152585	0.10904522613065326	20.380769526596293	C37H40N2O6	[M + Na]+	HGNHIFJNOKGSKI	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3	Oxyacanthine	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC	6.30000019	371257;442333;5320345;6712993;12313848;10031631;21582965;90662359	HMDB:(30172);SuperNatural:(SN00098408 SN00393734 SN00162591);ZINC bio:(ZINC30726947);additional;MeSH:(442333);PubMed;NORMAN:(NS00043913);COCONUT:(CNP0153582);KNApSAcK:(1897);Natural Products:(UNPD18575 UNPD25471 UNPD54018);PubChem:(371257 442333 5320345 6712993 12313848 10031631 21582965 90662359);CHEBI:(7853);PubChem class - bio and metabolites;KEGG:(C09598);Training Set	20767102	631.27868	771.5125	9622_sirius_10291	10291
-9765	1	4	1	3	0.04238209903211628	-425.4908066686627	0.017587939698492462	14.213684899842864	C27H39N5O6	[M + Na]+	RFGAANHNJBCQAS	InChI=1S/C27H39N5O6/c1-15(2)23-27(38)29-17(4)25(36)31-21(14-18-10-12-19(33)13-11-18)26(37)30-20(16(3)24(35)32-23)8-6-5-7-9-22(28)34/h5-6,10-13,15-17,20-21,23,33H,7-9,14H2,1-4H3,(H2,28,34)(H,29,38)(H,30,37)(H,31,36)(H,32,35)	null	CC1C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)C)CC2=CC=C(C=C2)O)CC=CCCC(=O)N	1.39999998	16095112	COCONUT:(CNP0173140);Natural Products:(UNPD155922);PubChem:(16095112);SuperNatural:(SN00363010);PubMed	3178562	552.28146	516.5193750000001	4799_sirius_5000	5000
-9766	1	2	1	4	0.04228195274106558	-640.7648523481589	0.15879396984924624	49.2346321816253	C36H42O6	[M + K]+	AAASWLGRFCYBKX	InChI=1S/C36H42O6/c1-21(2)15-26-16-22(3)28-20-27(26)23(4)17-29(28)36(32(39)13-9-24-7-11-30(37)34(18-24)41-5)33(40)14-10-25-8-12-31(38)35(19-25)42-6/h7-15,17-19,22,26-29,36-38H,16,20H2,1-6H3	null	CC1CC(C2CC1C(C=C2C)C(C(=O)C=CC3=CC(=C(C=C3)O)OC)C(=O)C=CC4=CC(=C(C=C4)O)OC)C=C(C)C	7.5999999	73054929;102230692	COCONUT:(CNP0211838);Natural Products:(UNPD211129);PubChem:(73054929 102230692)	2129922	609.2624	861.07375	10709_sirius_11475	11475
-9767	1	1	1	1	0.04227566431974256	-311.97621230779646	0.9999999999999999	24.877096988437668	C33H55NO2	[M + H]+	FSPMHPSPUSENSR	InChI=1S/C33H55NO2/c1-27(2)18-19-30(17-11-4-8-14-28-12-6-3-7-13-28)20-22-31(24-25-34)32(26-33(35)36)23-21-29-15-9-5-10-16-29/h4-5,9-11,15-16,27-28,30-32H,3,6-8,12-14,17-26,34H2,1-2H3,(H,35,36)	null	CC(C)CCC(CCC(CC[NH3+])C(CCC1=CC=CC=C1)CC(=O)[O-])CC=CCCC2CCCCC2	0.0	""	COCONUT:(CNP0051935 CNP0089444);SuperNatural:(SN00165997)	3145728	498.43101	875.3763096710004	10879_sirius_11651	11651
-9768	1	3	1	5	0.042132799002632004	-450.4075521173862	0.11557788944723618	6.375721763966778	C18H15NO6S	[M + H]+	IBPQZZQVKYXRLG	InChI=1S/C18H15NO6S/c20-16-9-11(7-12-5-6-25-18(12)22)8-13(17(16)21)10-26-15-3-1-14(2-4-15)19(23)24/h1-4,7-9,20-21H,5-6,10H2	(3Z)-3-[[3,4-dihydroxy-5-[(4-nitrophenyl)sulfanylmethyl]phenyl]methylidene]oxolan-2-one	C1COC(=O)C1=CC2=CC(=C(C(=C2)O)O)CSC3=CC=C(C=C3)[N+](=O)[O-]	3.4000001	6447950;20840901	PubChem:(6447950 20840901);PubChem class - safety and toxic	67108866	374.06909	554.524375	5567_sirius_5839	5839
-9769	1	1	2	2	0.04194765485991758	-149.3566986512125	0.9999999999999999	40.346866132217656	C14H16O4	[M + H]+	MXDVNECCWOURRH	InChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3	Ethyl 2-acetyl-3-(4-methoxyphenyl)acrylate	CCOC(=O)C(=CC1=CC=C(C=C1)OC)C(=O)C	2.33341217	367488;6019202;5388605	PubChem:(367488 6019202 5388605);PubChem class - safety and toxic	67108866	249.11229	513.095	4729_sirius_4922	4922
-9770	1	3	1	3	0.041766447332588594	-185.04548218170186	0.07688442211055277	18.02706301776342	C11H23N3O3	[M + K]+	JKHXYJKMNSSFFL	InChI=1S/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)	Valyllysine	CC(C)C(C(=O)NC(CCCCN)C(=O)O)N	-0.685843766	168058;7000174;5253210	COCONUT:(CNP0346794);HMDB:(29132);PubChem:(168058 7000174 5253210);CHEBI:(75014);additional;PubChem class - bio and metabolites;MeSH:(168058);PubMed	19398766	284.13778	56.041250000000005	77_sirius_79	79
-9771	1	1	1	1	0.04154949155569922	-328.4527038952697	0.9999999999999999	184.69244869732364	C23H40N2O2	[M + H]+	MLKSUETVVUKEIB	InChI=1S/C23H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)27-20-23(26)25-24/h15,17-19H,2-14,16,20,24H2,1H3,(H,25,26)	2-(3-pentadecylphenoxy)acetohydrazide	CCCCCCCCCCCCCCCC1=CC(=CC=C1)OCC(=O)NN	7.12610722	3088311	PubChem:(3088311);PubChem class - safety and toxic	67108866	377.31654	921.510625	11558_sirius_12398	12398
-9772	1	3	1	4	0.04114237315090596	-454.7002352998583	0.04170854271356785	65.13505934102702	C23H34N6O4	[M + Na]+	HYHIJLYQTCYSKX	InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)	null	CC1CN(C(=O)CCCN2C=C(COC1CN(C)C(=O)NC3=CC=CC=C3)N=N2)C(C)CO	0.400000006	44505004;44505204;44505431;44505608;44505614;44505809;44505819;44505827	PubChem:(44505004 44505204 44505431 44505608 44505614 44505809 44505819 44505827);PubMed;CHEBI:(95992 95806 112477 112522 96207 96089 96878 96791)	98	481.25208	635.3326953124999	7196_sirius_7622	7622
-9773	1	1	1	1	0.04052031994996868	-330.5830235968331	0.9999999999999999	131.15821459418714	C28H39NO3	[M + K]+	JSHXXHUKOLMTHC	InChI=1S/C28H39NO3/c1-6-27(30)29(20-23-9-13-25(31-5)14-10-23)17-15-28(24-11-7-22(4)8-12-24)16-18-32-26(19-28)21(2)3/h7-14,21,26H,6,15-20H2,1-5H3	N-[(4-methoxyphenyl)methyl]-N-[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide	CCC(=O)N(CCC1(CCOC(C1)C(C)C)C2=CC=C(C=C2)C)CC3=CC=C(C=C3)OC	5.9000001	3779268;7082739;7082740;7082741;7082742	COCONUT:(CNP0207202);PubChem:(3779268 7082739 7082740 7082741 7082742);SuperNatural:(SN00070058 SN00070055 SN00070057 SN00070056);ZINC bio:(ZINC04043175 ZINC04043177 ZINC04043179 ZINC04043180)	3153922	476.25655	959.1975	12183_sirius_13091	13091
-9774	1	1	1	2	0.040291704644211085	-344.53907581047457	0.9603015075376886	40.28252460924341	C17H23N5O3	[M + H]+	BMUQGFAWBBRWOB	InChI=1S/C17H23N5O3/c1-10(2)19-17(24)18-7-13-8-25-9-16-21-14-6-12(20-11(3)23)4-5-15(14)22(13)16/h4-6,10,13H,7-9H2,1-3H3,(H,20,23)(H2,18,19,24)	null	CC(C)NC(=O)NCC1COCC2=NC3=C(N12)C=CC(=C3)NC(=O)C	0.0	75410903	PubChem:(75410903);COCONUT:(CNP0014809)	2097154	346.18658	198.479765625	844_sirius_869	869
-9775	1	1	1	1	0.04019288635917833	-244.59301727099523	0.9999999999999999	70.36959154700963	C19H35NO	[M + H]+	GBYHFQJWSDARAM	InChI=1S/C19H35NO/c1-16(2)9-11-18(5,6)13-20(15-21)14-19(7,8)12-10-17(3)4/h9-10,15H,11-14H2,1-8H3	CBMicro_049322	CC(=CCC(C)(C)CN(CC(C)(C)CC=C(C)C)C=O)C	6.0	2872358	COCONUT:(CNP0368197);PubChem:(2872358);SuperNatural:(SN00068761);ZINC bio:(ZINC04028813)	3153922	294.27975	965.9167175156151	12284_sirius_13200	13200
-9776	1	1	1	1	0.03994154759961698	-208.28732921802163	0.9999999999999999	14.001890326684284	C14H13NO2	[M + Na]+	OFSBBVCLWMCGNY	InChI=1S/C14H13NO2/c16-14(15-17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,15,16)	N-Hydroxy diphenylacetamide	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NO	2.5383594	239512	MeSH:(239512);PubChem class - safety and toxic;PubChem:(239512);PubMed	67108934	250.08407	567.04390625	5755_sirius_6040	6040
-9777	1	3	1	3	0.03959748125496059	-700.0466112915373	0.016080402010050253	26.81145395764351	C26H34N2O4S2	[M + Na]+	DGZAJIFGFBNYNY	InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3	Myxothiazol Z	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)OC)OC)OC	5.80000019	9848925;101029145	COCONUT:(CNP0303910);KNApSAcK:(28430);Natural Products:(UNPD60508);PubChem:(9848925 101029145);SuperNatural:(SN00325392);CHEBI:(80014);MeSH:(9848925);KEGG:(C15675);PubMed	3178870	525.18667	438.09125	3708_sirius_3827	3827
-9778	1	1	1	1	0.03956713087416642	-521.1495709462079	0.0	46.56714179704701	C28H33NO6	[M + H]+	AULQKUNXVDLAIM	InChI=1S/C28H33NO6/c1-19-22-15-14-21(18-24(22)34-26(31)23(19)17-20-11-7-5-8-12-20)33-25(30)13-9-6-10-16-29-27(32)35-28(2,3)4/h5,7-8,11-12,14-15,18H,6,9-10,13,16-17H2,1-4H3,(H,29,32)	(3-benzyl-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate	CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCNC(=O)OC(C)(C)C)CC3=CC=CC=C3	5.19999981	5221728	COCONUT:(CNP0189359);PubChem:(5221728);SuperNatural:(SN00086970);ZINC bio:(ZINC12661752)	3153922	480.23845	747.585	9327_sirius_9970	9970
-9779	1	2	1	4	0.039345353280943136	-397.3838286702035	0.0442211055276382	16.127299284881488	C24H34N4O7	[M + H]+	NSVRMTAVPRPAFH	InChI=1S/C24H34N4O7/c1-3-14(2)20(27-21(31)16(25)13-19(29)30)23(33)28-11-7-10-18(28)22(32)26-17(24(34)35)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,3,7,10-13,25H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35)	3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC(=O)O)N	0.621066213	18250390;24836817;72200589;78224905	PubChem:(18250390 24836817 72200589 78224905);PubMed;PubChem class - bio and metabolites	16777282	491.24768	704.14	8555_sirius_9125	9125
-9780	1	2	1	2	0.039342602538603624	-370.52684094801776	0.0798994974874372	28.7463603739154	C22H36N4O2	[M + Na]+	IRZHOLWDQPETRL	InChI=1S/C22H36N4O2/c27-22(26-11-5-2-6-12-26)14-18-7-8-23-16-19(18)13-20-15-21(28-24-20)17-25-9-3-1-4-10-25/h15,18-19,23H,1-14,16-17H2	null	C1CCN(CC1)CC2=CC(=NO2)CC3CNCCC3CC(=O)N4CCCCC4	1.89999998	26743364	COCONUT:(CNP0057737 CNP0321080);PubChem:(26743364);SuperNatural:(SN00022153);ZINC bio:(ZINC15673818)	3153922	411.27281	888.6356249999999	11070_sirius_11855	11855
-9781	1	1	1	2	0.03906317269391183	-374.2903358519757	0.9452261306532664	23.83840688324275	C17H21NO4S	[M + Na]+	NGWJQCDRHNFCSY	InChI=1S/C17H21NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11,18-19H,1-4H3	Oprea1_562535	CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)OC)C(C)C)O	3.5999999	706367;3691156	PubChem:(706367 3691156);PubMed;CHEBI:(114879)	98	358.109	475.52828124999996	4198_sirius_4347	4347
-9782	1	1	1	1	0.038866942101457254	-559.672853118587	0.9999999999999999	53.27909289544158	C29H34N2O10	[M + H]+	NLFAPZSBRVCHGP	InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)	tetraethyl 2,2''-[methylenebis(4,1-phenylenecarbamoyl)]dimalonate	CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC	5.0999999	93932	PubChem:(93932);NORMAN:(NS00052919)	262146	571.22955	443.24149272918703	3828_sirius_3953	3953
-9783	1	1	1	1	0.03886410029111523	-110.22495725190096	0.9974874371859295	9.985721720674208	C7H8O7	[M + Na]+	PYOHERBGXSPHQI	InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)	Oxaloglutarate	C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O	-0.699999988	440718;25200951	PubChem:(440718 25200951);CHEBI:(7814);KEGG:(C05533);YMDB:(705);PubMed;Biocyc:(OXALO-GLUTARATE)	67938	227.01674	72.40019160461325	390_sirius_398	398
-9784	1	3	1	3	0.038743644772558136	-322.75965560193464	0.03517587939698493	30.710587842763886	C11H20N4O3	[M + Na]+	JCZVSLGVARRNCR	InChI=1S/C11H20N4O3/c1-6(12)11(18)15-5-3-4-8(15)10(17)14-7(2)9(13)16/h6-8H,3-5,12H2,1-2H3,(H2,13,16)(H,14,17)	null	CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)N)N	-1.49145818	44563947;117094710	PubChem:(44563947 117094710);PubMed;PubChem class - bio and metabolites	16777282	279.14256	466.4075	4100_sirius_4242	4242
-9785	1	1	1	3	0.038720695497356517	-461.5455304626191	0.7989949748743719	22.533260203889494	C23H29NO10	[M + Na]+	FNYPZWBJPFEVFN	InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/p+1	Lonijaposide I	C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C=CC3=C[N+](=CC=C3)CCO	-0.800000012	56598336;56598337	COCONUT:(CNP0085286);Natural Products:(UNPD209928);PubChem:(56598336 56598337);PubMed;CHEBI:(69647)	2130018	502.16874	300.76687499999997	2063_sirius_2119	2119
-9786	1	1	1	1	0.03870293606081736	-191.65575907532917	0.9999999999999999	67.09849667641234	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05497	563.7852892780304	5705_sirius_5984	5984
-9787	1	1	1	3	0.03863858622403349	-275.291272072942	0.791959798994975	2.045655777924038	C20H27NO3	[M + K]+	JCTQHLAPAKSNOD	InChI=1S/C20H27NO3/c22-15-13-21(14-16-23)12-4-5-18-8-10-19(11-9-18)17-24-20-6-2-1-3-7-20/h1-3,6-11,22-23H,4-5,12-17H2	2,2''-({3-[4-(phenoxymethyl)phenyl]propyl}imino)diethanol	C1=CC=C(C=C1)OCC2=CC=C(C=C2)CCCN(CCO)CCO	3.26674771	29761	COCONUT:(CNP0237735);PubChem class - safety and toxic;PubChem:(29761);SuperNatural:(SN00131921);ZINC bio:(ZINC05934032)	70262786	368.16259	719.3570904874801	8908_sirius_9509	9509
-9788	1	1	1	1	0.03860929434227646	-215.8442238432358	0.9999999999999999	67.07063417148696	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.05508	580.3104270601273	6039_sirius_6364	6364
-9789	1	1	1	1	0.038532533433828245	-188.1508718446619	0.9999999999999999	74.31725170256934	C12H8O3	[M + H]+	FHFUKDRNORDLDL	InChI=1S/C12H8O3/c1-7-6-10-9(2-3-11(13)15-10)12-8(7)4-5-14-12/h2-6H,1H3	7-Methylpsoralen	CC1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	2.70000005	168649	MeSH:(168649);PubChem:(168649);PubMed	70	201.0548	681.26484375	8142_sirius_8664	8664
-9790	1	1	1	1	0.038486878563792584	-432.4632005030303	0.9999999999999999	66.2451606301535	C17H21NO4S	[M + H]+	NGWJQCDRHNFCSY	InChI=1S/C17H21NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11,18-19H,1-4H3	Oprea1_562535	CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)OC)C(C)C)O	3.5999999	706367;3691156	PubChem:(706367 3691156);PubMed;CHEBI:(114879)	98	336.12736	475.09380126953124	4211_sirius_4360	4360
-9791	1	1	1	1	0.03845139510289498	-431.83970636494433	0.9999999999999999	113.97607089613349	C23H27NO3	[M + H]+	PVOQFFKWKISSPW	InChI=1S/C23H27NO3/c1-27-23(26)22(19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)21(25)17-18-11-5-2-6-12-18/h2-3,5-8,11-14,20,22H,4,9-10,15-17H2,1H3	N-Cyclohexyl-2-phenyl-N-(phenylacetyl)glycine methyl ester	COC(=O)C(C1=CC=CC=C1)N(C2CCCCC2)C(=O)CC3=CC=CC=C3	4.69999981	3068540	PubChem:(3068540);PubChem class - safety and toxic	67108866	366.20688	766.7625	9584_sirius_10252	10252
-9792	1	1	1	1	0.03843406727879247	-507.2659143494383	0.9999999999999999	52.41260435094307	C25H37NO3	[M + Na]+	LPRRMKKQWCVICH	InChI=1S/C25H37NO3/c1-15(2)14-26-19-12-20(27)23(29)18(22(19)28)13-25(6)17(4)10-11-24(5)16(3)8-7-9-21(24)25/h8,12,15,17,21,26,28H,7,9-11,13-14H2,1-6H3	Nakijiquinone O	CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NCC(C)C)O)CCC=C2C)C	5.5	45380088;75113935	COCONUT:(CNP0405400);Natural Products:(UNPD168587);PubChem:(45380088 75113935);SuperNatural:(SN00402055);PubMed	3178562	422.26871	882.306103515625	10996_sirius_11775	11775
-9793	1	1	1	1	0.03800875223292259	-370.5035762566689	0.9974874371859296	8.867162059048901	C37H55NO2	[M + H]+	UTHDEKLXEBSBMC	InChI=1S/C37H55NO2/c1-5-40-22-14-29-10-6-16-33(29)23-27(3)36-20-11-26(2)31(36)24-37(33)32(36,4)15-8-17-35(37)19-13-30-28(9-7-21-39)12-18-34(30)25-38(34)35/h8,13,17,19,27-30,39H,5-7,9-12,14-16,18,20-25H2,1-4H3/p+1	null	CCOCCC1CCCC12CC(C34CCC(=C3CC25C4(CC=CC56C=CC7C(CCC78[NH+]6C8)CCCO)C)C)C	0.0	""	COCONUT:(CNP0099863 CNP0109952);SuperNatural:(SN00170687)	3145728	546.43081	855.2724838924407	10616_sirius_11374	11374
-9794	1	1	1	1	0.037985823563311545	-508.38981552668434	0.9999999999999999	49.411243464404045	C29H37NO3	[M + H]+	VRSMJNVXOITYPE	InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)	viaminate	CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	7.11705351	124157;6438483;72950958;98107919;98107920;98107921;98107922;121514085;124519039	MeSH:(6438483);PubChem class - safety and toxic;PubChem:(124157 6438483 72950958 98107919 98107920 98107921 98107922 121514085 124519039);PubMed	67108934	448.28509	909.4312500000001	11358_sirius_12170	12170
-9795	1	1	2	3	0.03777120883536082	-321.2902283964722	0.9999999999999999	12.672352510013386	C37H59NO3	[M - H4O2 + H]+	XTIZDDXCUPEHBB	InChI=1S/C37H59NO3/c1-3-4-8-18-30(19-12-6-11-17-29-15-9-5-10-16-29)26-32-22-23-33(27-31-20-13-7-14-21-31)36(34(32)24-25-38)35(28(2)39)37(40)41/h6-7,12-14,20-23,28-30,32-36,39H,3-5,8-11,15-19,24-27,38H2,1-2H3,(H,40,41)	null	CCCCCC(CC=CCCC1CCCCC1)CC2C=CC(C(C2CC[NH3+])C(C(C)O)C(=O)[O-])CC3=CC=CC=C3	0.0	""	COCONUT:(CNP0102221 CNP0362203);SuperNatural:(SN00165950)	3145728	530.43632	869.0546144962311	10820_sirius_11591	11591
-9796	1	1	1	1	0.037693904333776215	-242.66765764239972	0.9999999999999999	64.90453495795617	C21H37NO2	[M + H]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	336.29034	840.7293749999999	10426_sirius_11169	11169
-9797	1	1	1	1	0.03765840652815642	-370.1074038982696	0.9999999999999999	24.321910164305212	C37H40N2O6	[M + Na]+	KHNITWQNJMUVRC	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3	(-)-Thalictine	CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC	6.30000019	181168;102148125	COCONUT:(CNP0218079);KNApSAcK:(29107);Natural Products:(UNPD112813 UNPD191699 UNPD82014);PubChem:(181168 102148125);SuperNatural:(SN00397212 SN00266362)	3178514	631.27853	746.950419921875	9312_sirius_9953	9953
-9798	1	1	1	3	0.03764786845656642	-1177.0546212721695	0.2346733668341709	42.9279674693448	C18H31N5O9	[M + H]+	VFGFFQOPKZHQLZ	InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)	L-Ala-D-Glu-meso-A2pm-D-Ala	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)N	-7.19999981	42628603;51351754;51351779;71604314;91820042	PubChem:(42628603 51351754 51351779 71604314 91820042);CHEBI:(62015 61983);PubChem class - bio and metabolites;EcoCyc Mine;Biocyc:(CPD0-1082);KEGG Mine	25786583074	462.22127	654.7774999999999	7543_sirius_7997	7997
-9799	1	1	1	3	0.03737748876623287	-511.45346238662256	0.9999999999999999	103.20200692230003	C13H23NO3S	[M + H]+	JKRXBVOCPHLZHS	InChI=1S/C13H23NO3S/c1-10(2)14-8-11(15)9-17-13-5-4-12(18-13)6-7-16-3/h4-5,10-11,14-15H,6-9H2,1-3H3	3-Isopropylamino-1-(2-(2-methoxyethyl)-5-thienyloxy)-2-propanol	CC(C)NCC(COC1=CC=C(S1)CCOC)O	1.79999995	3063392	PubChem:(3063392);PubChem class - safety and toxic	67108866	274.14745	251.1375	1335_sirius_1369	1369
-9800	1	1	1	1	0.03729361044057052	-171.43035109732517	0.992964824120603	10.684147887797995	C22H26O7	[M + Na]+	SDYAXONOANGJQO	InChI=1S/C22H26O7/c1-7-12(3)21(25)28-17-9-11(2)8-16(24)10-13(4)19(27-15(6)23)20-18(17)14(5)22(26)29-20/h7,17-20H,2,4-5,8-10H2,1,3,6H3	null	CC=C(C)C(=O)OC1CC(=C)CC(=O)CC(=C)C(C2C1C(=C)C(=O)O2)OC(=O)C	2.0999999	101633895	COCONUT:(CNP0178406);Natural Products:(UNPD27533);PubChem:(101633895);SuperNatural:(SN00369793)	3178498	425.15804	554.051015625	5577_sirius_5849	5849
-9801	1	4	1	7	0.03710813391746058	-765.4231131111499	0.03718592964824121	101.76698561082179	C31H35NO4	[M + H]+	AFFZCTLIEMPPKN	InChI=1S/C31H35NO4/c1-3-5-7-23-31-12-10-20(21(27(31)30(34)35-23)14-17-11-13-32-16-17)22-15-19-9-8-18(6-4-2)28-24(19)25(26(22)31)29(33)36-28/h7,11,13,16,19-20,22,26,32H,3-6,8-10,12,14-15H2,1-2H3	null	CCCC=C1C23CCC(C4C2C5=C6C(C4)CCC(=C6OC5=O)CCC)C(=C3C(=O)O1)CC7=CNC=C7	6.76585388	""	COCONUT:(CNP0413854)	2097152	486.26595	910.6873705803882	11406_sirius_12226	12226
-9802	1	4	1	3	0.03704646340826979	-151.35792079836756	0.02562814070351759	7.535102335509351	C19H12N4	[M + Na]+	OBLOVYRWVBWHCD	InChI=1S/C19H12N4/c1-2-6-12(7-3-1)19-22-17-10-15-16(11-18(17)23-19)21-14-9-5-4-8-13(14)20-15/h1-11,20H	null	C1=CC=C(C=C1)C2=NC3=CC4=NC5=CC=CC=C5NC4=CC3=N2	3.0999999	4087853	MeSH:(4087853);PubChem class - safety and toxic;PubChem:(4087853);PubMed	67108934	319.09446	600.5192187499999	6403_sirius_6751	6751
-9803	1	2	1	5	0.036874391031816826	-385.29163076123245	0.31356783919597997	51.36672039312692	C26H16N2O6	[M + H]+	WMBQUHXELVGIMM	InChI=1S/C26H16N2O6/c29-23-11-5-17-13-19(7-9-21(17)33-23)27-25(31)15-1-2-16(4-3-15)26(32)28-20-8-10-22-18(14-20)6-12-24(30)34-22/h1-14H,(H,27,31)(H,28,32)	Oprea1_766832	C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C2)OC(=O)C=C3)C(=O)NC4=CC5=C(C=C4)OC(=O)C=C5	3.5999999	1899050	PubChem:(1899050);COCONUT:(CNP0409169)	2097154	453.1086	712.4575	8748_sirius_9330	9330
-9804	1	3	1	3	0.03674822290020059	-554.3967929317043	0.11005025125628141	24.617092251531616	C24H37N5O7	[M + H]+	LAXYCBVYWKTJEJ	InChI=1S/C24H37N5O7/c1-5-36-21(32)13-27-24(35)19(10-14(2)3)29-20(31)12-26-22(33)15(4)28-23(34)18(25)11-16-6-8-17(30)9-7-16/h6-9,14-15,18-19,30H,5,10-13,25H2,1-4H3,(H,26,33)(H,27,35)(H,28,34)(H,29,31)	ethyl 2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]acetate	CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N	0.273210824	2834386;4221022;16395937;40806627;40806629;40806631;40914686	COCONUT:(CNP0363811);PubChem:(2834386 4221022 16395937 40806627 40806629 40806631 40914686);SuperNatural:(SN00104212 SN00103741 SN00103740 SN00104211);ZINC bio:(ZINC55501652 ZINC55501654 ZINC61991179 ZINC61991180)	3153922	508.27568	286.1625	1831_sirius_1880	1880
-9805	1	2	1	7	0.036298939353764506	-810.4127445844872	0.3462311557788945	69.31105662060051	C21H36N6O6	[M + Na]+	BKKWPPMEXIXECW	InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)	2,4,6-Tri-(6-aminocaproic acid)-1,3,5-triazine	C(CCC(=O)O)CCNC1=NC(=NC(=N1)NCCCCCC(=O)O)NCCCCCC(=O)O	2.5999999	174218	PubChem:(174218);NORMAN:(NS00019498)	262146	491.25815	460.18921875	4017_sirius_4154	4154
-9806	1	1	1	1	0.036113778591461226	-494.7042994233557	0.9999999999999999	56.54545240234453	C30H41NO4	[M + H]+	XINFXFISYDXMAU	InChI=1S/C30H41NO4/c1-4-20(29-19(3)14-17-26(35-29)23(5-2)30(33)34)9-6-11-22-16-15-21-10-7-12-24(21)27(22)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-19,21-24,26-27,29,31H,4-5,7,10,12,14,17H2,1-3H3,(H,33,34)	Cafamycin	CCC(C1CCC(C(O1)C(=CC=CC2C=CC3CCCC3C2C(=O)C4=CC=CN4)CC)C)C(=O)O	6.9000001	6449827;16407203;95374525;95374526;135612707	COCONUT:(CNP0391920 CNP0411285);MeSH:(6449827);PubChem:(6449827 16407203 95374525 95374526 135612707);PubMed;ZINC bio:(ZINC70708145 ZINC70708147)	2105414	480.31135	909.1378894042969	11355_sirius_12167	12167
-9807	1	1	1	1	0.036081378688252556	-330.7358523683474	0.9999999999999999	56.51913171837118	C9H21NO3S	[M + Na]+	YOXPELHHBZBLIC	InChI=1S/C9H21NO3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)	null	CCCCCCCCCNS(=O)(=O)O	2.79999995	24796780;24796781	COCONUT:(CNP0082521);Natural Products:(UNPD77131);PubChem:(24796780 24796781);SuperNatural:(SN00352408);CHEBI:(82999 83087);PubMed	3178594	246.11254	587.8145703125	6166_sirius_6500	6500
-9808	1	3	1	2	0.03582394432173704	-413.3754769404	0.035678391959798994	48.82082204491448	C15H19NO4S	[M + K]+	QMFHLVXDQOSONK	InChI=1S/C15H19NO4S/c17-14-10-11-15(20-12-6-4-5-7-12)16(14)21(18,19)13-8-2-1-3-9-13/h1-3,8-9,12,15H,4-7,10-11H2	ACMC-20memz	C1CCC(C1)OC2CCC(=O)N2S(=O)(=O)C3=CC=CC=C3	2.20000005	3086719	PubChem:(3086719);PubChem class - safety and toxic	67108866	348.06586	714.3343359375	8814_sirius_9405	9405
-9809	1	1	1	1	0.03579367539391074	-462.1249533495335	0.9974874371859296	34.961436558188666	C24H26N2O7	[M + H]+	DPYLONJRQLXYRF	InChI=1S/C24H26N2O7/c1-14-10-18(27)21(24(29)33-14)17(11-20(28)26-13-15-6-5-9-25-12-15)16-7-8-19(30-2)23(32-4)22(16)31-3/h5-10,12,17,27H,11,13H2,1-4H3,(H,26,28)	null	CC1=CC(=C(C(=O)O1)C(CC(=O)NCC2=CN=CC=C2)C3=C(C(=C(C=C3)OC)OC)OC)O	1.79999995	121541214;125122125;125122126	PubChem:(121541214 125122125 125122126);COCONUT:(CNP0258759)	2097154	455.18215	421.1579296875	3538_sirius_3653	3653
-9810	1	3	1	4	0.035753105953810024	-419.22803026950766	0.15226130653266334	82.53828326322733	C18H16N2O6S	[M + H]+	VZBSCWDKCMOJCR	InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)	2-(7-Methoxy-2-Oxo-2h-Chromen-4-Yl)-N-(4-Sulfamoylphenyl)acetamide	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)NC3=CC=C(C=C3)S(=O)(=O)N	0.800000012	41180562	PubChem:(41180562);PubMed;PubChem class - bio and metabolites	16777282	389.08158	300.28000000000003	2059_sirius_2114	2114
-9811	1	3	1	5	0.03556334963871411	-199.85190887715018	0.05527638190954774	21.57403798892574	C8H13O4P	[M + K]+	XCXJHPIRIILXRQ	InChI=1S/C8H13O4P/c9-13-10-4-8(5-11-13,6-12-13)7-2-1-3-7/h7H,1-6H2	4-cyclobutyl-2,6,7-trioxa-1	C1CC(C1)C23COP(=O)(OC2)OC3	0.800000012	3051633	PubChem:(3051633);PubChem class - safety and toxic	67108866	243.01836	437.79125	3699_sirius_3817	3817
-9812	1	1	1	1	0.035392885705222026	-574.1620760384408	0.9999999999999999	62.51772995473199	C30H34N2O9	[M + H]+	FXFWLNGBYMHBQB	InChI=1S/C30H34N2O9/c1-36-21-6-4-20(5-7-21)32-10-8-31(9-11-32)18-22-16-24(33)28(35)29(41-22)23(17-27(34)38-3)19-14-25(37-2)30-26(15-19)39-12-13-40-30/h4-7,14-16,23,35H,8-13,17-18H2,1-3H3	null	COC1=CC=C(C=C1)N2CCN(CC2)CC3=CC(=O)C(=C(O3)C(CC(=O)OC)C4=CC5=C(C(=C4)OC)OCCO5)O	2.5999999	110206983;124876484;124876485	PubChem:(110206983 124876484 124876485);COCONUT:(CNP0201653)	2097154	567.23497	455.70000000000005	3977_sirius_4111	4111
-9813	1	1	1	1	0.03535442407220953	-421.54692715079955	0.8592964824120602	4.515390223931	C16H25NO7	[M + H]+	YGHHPTIFHNREJN	InChI=1S/C16H25NO7/c1-15(2)21-9-10(22-15)12-14(24-16(3,4)23-12)20-11(9)13(18)17-5-7-19-8-6-17/h9-12,14H,5-8H2,1-4H3	morpholin-4-yl 4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0.0<2,6> ]dodec-7-yl ketone	CC1(OC2C(O1)C(OC3C2OC(O3)(C)C)C(=O)N4CCOCC4)C	-0.200000003	2140472;1796276;3325966;7025353;11874626;11888669;11888670;11888671;11888672;124724166;124724167	COCONUT:(CNP0287053);PubChem:(2140472 1796276 3325966 7025353 11874626 11888669 11888670 11888671 11888672 124724166 124724167);SuperNatural:(SN00069953);PubMed;ZINC bio:(ZINC04042291)	3153986	344.17082	288.525	1864_sirius_1913	1913
-9814	1	1	1	1	0.03512071314079598	-248.58732846946455	0.9999999999999999	77.71004516405321	C19H35NO	[M + H]+	GBYHFQJWSDARAM	InChI=1S/C19H35NO/c1-16(2)9-11-18(5,6)13-20(15-21)14-19(7,8)12-10-17(3)4/h9-10,15H,11-14H2,1-8H3	CBMicro_049322	CC(=CCC(C)(C)CN(CC(C)(C)CC=C(C)C)C=O)C	6.0	2872358	COCONUT:(CNP0368197);PubChem:(2872358);SuperNatural:(SN00068761);ZINC bio:(ZINC04028813)	3153922	294.2796	960.667724609375	12204_sirius_13114	13114
-9815	1	1	1	1	0.03507670161410111	-384.5383194327059	0.9999999999999999	11.80385402682165	C21H29NO4	[M + Na]+	OXZMQFKVNVQMLI	InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	Lopac-Y-101	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	4.0999999	5714;5715	COCONUT:(CNP0349881);PubChem:(5714 5715);CHEBI:(92116);additional;MeSH:(5714 5715);Training Set;PubMed	2637926	382.19966	593.3904687500001	6296_sirius_6639	6639
-9816	1	1	1	1	0.03501230503393107	-301.2000573520988	0.9999999999999999	47.12298756728541	C14H17NO4S	[M + Na]+	RBOVDKHZWMXSQO	InChI=1S/C14H17NO4S/c1-18-12-7-10(20-2)5-6-11(12)14(17)19-8-13(16)15-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)	Oprea1_261552	COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2CC2	2.20000005	2365164	PubChem:(2365164);PubMed;CHEBI:(112263)	98	318.07778	494.74125	4486_sirius_4655	4655
-9817	1	1	1	4	0.034967797586598605	-502.1260518419614	0.7844221105527639	10.716730446755472	C24H35NO7	[M + H]+	TWCFECMVQLODGL	InChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)	null	CC1=CC2C(C(=C(C3C2(C(=O)NC3CC(C)C)OC(=O)C=CC(C(CC1)O)O)C)C)OO	0.800000012	139584619	PubChem:(139584619);COCONUT:(CNP0355472)	2097154	450.24961	529.8175	5032_sirius_5243	5243
-9818	1	1	1	1	0.03493456171449844	-302.76491380456713	0.984422110552764	11.322662300458433	C17H31N5O8	[M - H4O2 + H]+	TXVVZZYHABCDDH	InChI=1S/C17H31N5O8/c1-7(2)12(22-15(27)11(6-24)20-13(25)8(3)18)16(28)21-10(5-23)14(26)19-9(4)17(29)30/h7-12,23-24H,5-6,18H2,1-4H3,(H,19,26)(H,20,25)(H,21,28)(H,22,27)(H,29,30)	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid	CC(C)C(C(=O)NC(CO)C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N	-5.0999999	6914567	PubChem:(6914567);PubChem class - bio and metabolites	16777218	398.20292	195.925	800_sirius_820	820
-9819	1	2	1	2	0.03474685671648671	-418.88981965570844	0.634673366834171	16.647457632040688	C29H41NO3	[M + Na]+	YHLNAFGXMQKMQX	InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)	null	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O	7.5999999	122391298;122391299	PubChem:(122391298 122391299);CHEBI:(134022 136606)	34	474.29818	981.3425	12493_sirius_13444	13444
-9820	1	1	1	1	0.03437973214328526	-578.6746700446333	0.9999999999999999	30.537989428617646	C29H34N2O10	[M + H]+	BCZUKSPCTWDWMV	InChI=1S/C29H34N2O10/c1-19-12-13-21-7-4-11-26-28(21)29(35)40-23(10-5-8-22(30)9-6-16-38-31(36-3)41-26)17-27(34)39-24(14-15-25(19)33)18-37-20(2)32/h4-9,11-12,14-16,23-25,33H,10,13,17-18,30H2,1-3H3	null	CC1=CCC2=C3C(=CC=C2)ON(OC=CC=C(C=CCC(CC(=O)OC(C=CC1O)COC(=O)C)OC3=O)N)OC	3.79999995	21773594	COCONUT:(CNP0338628);Natural Products:(UNPD5073);PubChem:(21773594);SuperNatural:(SN00350671)	3178498	571.22992	403.8794921875	3379_sirius_3490	3490
-9821	1	1	1	2	0.03422744517800224	-143.645177870571	0.8075376884422112	27.245250883745193	C18H18O3	[M + H]+	JCRFJXHYVBFWRE	InChI=1S/C18H18O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3	Butyl 4-benzoylbenzoate	CCCCOC(=O)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	4.47626448	105394	PubChem:(105394);NORMAN:(NS00036090)	262146	283.13361	798.3324462890625	9920_sirius_10623	10623
-9822	1	1	1	1	0.03393088069168224	-361.17482670669403	0.9999999999999999	104.33271298032864	C21H27NO4	[M + H]+	FSROKYVOELAUIU	InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23)	Oprea1_309489	CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=C(C=CC=C2C)C	4.5	1116270	COCONUT:(CNP0018131);Training Set;PubChem:(1116270)	2113538	358.20191	647.7821971130371	7460_sirius_7910	7910
-9823	1	1	1	8	0.03385913894821537	-455.54359990825947	0.10351758793969851	31.50644054802652	C22H13N3O4	[M + K]+	HYCCDMIQCZZNGK	InChI=1S/C22H13N3O4/c1-11-15(9-23)21(28)25-22(29)16(11)10-24-17-8-4-7-14-18(17)20(27)13-6-3-2-5-12(13)19(14)26/h2-8,10H,1H3,(H2,25,28,29)	null	CC1=C(C(=O)NC(=C1C=NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)O)C#N	1.89999998	172898	PubChem:(172898);NORMAN:(NS00061981)	262146	422.05471	528.5899999999999	5013_sirius_5223	5223
-9824	1	1	1	10	0.03367037231480383	-407.7223685470025	0.35226130653266335	20.290169441411162	C15H12N4O5S	[M + H]+	MUNPSCCZTNFVDF	InChI=1S/C15H12N4O5S/c16-15(17-11-2-1-3-13(8-11)19(23)24)25-9-14(20)10-4-6-12(7-5-10)18(21)22/h1-8H,9H2,(H2,16,17)	null	C1=CC(=CC(=C1)[N+](=O)[O-])N=C(N)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]	3.2035768	""	COCONUT:(CNP0029981);SuperNatural:(SN00140026)	3145728	361.0608	602.61875	6429_sirius_6778	6778
-9825	1	1	1	1	0.03319631370336417	-458.0998490119657	0.9999999999999999	110.94558785623607	C23H27NO3	[M + H]+	PVOQFFKWKISSPW	InChI=1S/C23H27NO3/c1-27-23(26)22(19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)21(25)17-18-11-5-2-6-12-18/h2-3,5-8,11-14,20,22H,4,9-10,15-17H2,1H3	N-Cyclohexyl-2-phenyl-N-(phenylacetyl)glycine methyl ester	COC(=O)C(C1=CC=CC=C1)N(C2CCCCC2)C(=O)CC3=CC=CC=C3	4.69999981	3068540	PubChem:(3068540);PubChem class - safety and toxic	67108866	366.20682	776.8169964599608	9713_sirius_10394	10394
-9826	1	1	1	2	0.032452342479768095	-230.06208495136792	0.4773869346733669	109.83923580638226	C12H11N5O3	[M + Na]+	PNGOOMNEARANOE	InChI=1S/C12H11N5O3/c13-12(18)10-5-9(17(19)20)1-2-11(10)16-7-8-6-14-3-4-15-8/h1-6,16H,7H2,(H2,13,18)	5-Nitro-2-[(Pyrazin-2-Ylmethyl)amino]benzamide	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)N)NCC2=NC=CN=C2	0.600000024	25161453	PubChem:(25161453);PubMed;PubChem class - bio and metabolites	16777282	296.07597	225.445	1066_sirius_1096	1096
-9827	1	1	1	1	0.03229300417361437	-308.9026195857762	0.0	36.16006883978608	C14H24N2O5	[M + Na]+	KTNDZURPIXJJQU	InChI=1S/C14H24N2O5/c1-8(2)10(12(18)19)16-7-6-9(11(16)17)15-13(20)21-14(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)	N-Boc-Freidinger inverted exclamation mark s lactam	CC(C)C(C(=O)O)N1CCC(C1=O)NC(=O)OC(C)(C)C	1.60000002	4525534;17040185;16211401;57155970;121475914	PubChem:(4525534 17040185 16211401 57155970 121475914);PubChem class - safety and toxic	67108866	323.15763	576.5292578125	5955_sirius_6263	6263
-9828	1	1	1	1	0.03201921488506923	-292.2373578014914	0.9999999999999999	151.14386872224395	C19H35NO	[M + H]+	GBYHFQJWSDARAM	InChI=1S/C19H35NO/c1-16(2)9-11-18(5,6)13-20(15-21)14-19(7,8)12-10-17(3)4/h9-10,15H,11-14H2,1-8H3	CBMicro_049322	CC(=CCC(C)(C)CN(CC(C)(C)CC=C(C)C)C=O)C	6.0	2872358	COCONUT:(CNP0368197);PubChem:(2872358);SuperNatural:(SN00068761);ZINC bio:(ZINC04028813)	3153922	294.27945	930.6568494485318	11734_sirius_12592	12592
-9829	1	1	1	1	0.031723125389615456	-361.4934870111622	0.9999999999999999	9.070919057912256	C26H37NO4	[M + Na]+	GUFHEIAUPRGDNQ	InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3	3-O-Methyl Norbuprenorphine	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)OC)O4)OC)O	3.68564963	6712749;9979970;13324145;13324147;13324148;11373716;46193340;59270389;59273481;57864703;58320677;70642530;71750523;90352184;89947163;95162657;101194970;101750304;102378997;118081116;118083818;118245132;118368917;118490352;118490357;129031083;129031086;130206700;130206742;131706656;134308522	PubChem:(6712749 9979970 13324145 13324147 13324148 11373716 46193340 59270389 59273481 57864703 58320677 70642530 71750523 90352184 89947163 95162657 101194970 101750304 102378997 118081116 118083818 118245132 118368917 118490352 118490357 129031083 129031086 130206700 130206742 131706656 134308522);PubChem class - safety and toxic	67108866	450.26187	857.7397265625	10660_sirius_11420	11420
-9830	1	1	1	1	0.03162494724179003	-439.1120229111827	0.9999999999999999	21.271431373143276	C30H41NO4	[M + Na]+	RIOJPQHLSSSZEO	InChI=1S/C30H41NO4/c1-3-4-9-29-25(20-32)18-27(35-29)12-10-22-11-13-28(33)30(16-22)34-15-14-26-17-24(19-31-26)21(2)23-7-5-6-8-23/h11,13,16-19,21,23,31-33H,3-10,12,14-15,20H2,1-2H3	null	CCCCC1=C(C=C(O1)CCC2=CC(=C(C=C2)O)OCCC3=CC(=CN3)C(C)C4CCCC4)CO	8.16588402	""	COCONUT:(CNP0373772)	2097152	502.29303	940.1825	11868_sirius_12742	12742
-9831	1	1	1	1	0.03154378839758771	-171.8912213678091	0.9999999999999999	58.219097046268914	C12H8O3	[M + H]+	IVUMRIXSXVKOMB	InChI=1S/C12H8O3/c1-7-11-9(4-5-14-11)6-8-2-3-10(13)15-12(7)8/h2-6H,1H3	8-Methylpsoralen	CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	2.70000005	119073	COCONUT:(CNP0080247);MeSH:(119073);PubChem:(119073);PubMed;KEGG Mine	8592031814	201.05514	375.60749999999996	3054_sirius_3142	3142
-9832	1	1	1	1	0.0313946638602115	-484.65648216070866	0.9999999999999999	70.78746076041385	C25H37NO3	[M + H]+	PUDNSLDTUHTGSL	InChI=1S/C25H37NO3/c1-15(2)14-26-19-12-20(27)23(29)18(22(19)28)13-25(6)17(4)10-11-24(5)16(3)8-7-9-21(24)25/h12,15,17,21,26,28H,3,7-11,13-14H2,1-2,4-6H3	3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(2-methylpropylamino)cyclohexa-3,5-diene-1,2-dione	CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NCC(C)C)O)CCCC2=C)C	5.80000019	14286428;11741671;10453558;101245402	COCONUT:(CNP0296630);Natural Products:(UNPD69205 UNPD125937);PubChem:(14286428 11741671 10453558 101245402);SuperNatural:(SN00398243 SN00268595);PubMed	3178562	400.28546	814.270625	10114_sirius_10834	10834
-9833	1	1	1	1	0.031347736727803166	-399.51650979331566	0.9999999999999999	129.51078788466282	C23H27NO3	[M + H]+	MLCNANOYWKNAAF	InChI=1S/C23H27NO3/c1-18(2)15-16-27-21-12-10-20(11-13-21)22(26-3)17-24-23(25)14-9-19-7-5-4-6-8-19/h4-15,22H,16-17H2,1-3H3,(H,24,25)	null	CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)OC)C	4.5	131752933	COCONUT:(CNP0326356);HMDB:(40775);Natural Products:(UNPD38710);PubChem:(131752933);SuperNatural:(SN00329831);PubChem class - bio and metabolites	19955722	366.20685	757.8865625000001	9468_sirius_10127	10127
-9834	1	1	1	2	0.03129212729095247	-364.895038486656	0.9879396984924624	74.21427750103362	C20H34N4O4	[M + Na]+	RXSVYGIGWRDVQC	InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)	1,6-Bis(cyclohexyloximinocarbonyl)hexane	C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1	3.5	5063	MeSH:(5063);PubChem:(5063);PubMed;CHEBI:(92984);Biocyc:(CPD-21486)	2150	417.24726	685.0675000000001	8198_sirius_8733	8733
-9835	1	2	1	1	0.0312700467712691	-406.060668973286	0.9999999999999999	49.28671646088807	C25H37NO3	[M + Na]+	LPRRMKKQWCVICH	InChI=1S/C25H37NO3/c1-15(2)14-26-19-12-20(27)23(29)18(22(19)28)13-25(6)17(4)10-11-24(5)16(3)8-7-9-21(24)25/h8,12,15,17,21,26,28H,7,9-11,13-14H2,1-6H3	Nakijiquinone O	CC1CCC2(C(C1(C)CC3=C(C(=CC(=O)C3=O)NCC(C)C)O)CCC=C2C)C	5.5	45380088;75113935	COCONUT:(CNP0405400);Natural Products:(UNPD168587);PubChem:(45380088 75113935);SuperNatural:(SN00402055);PubMed	3178562	422.26733	920.9916015624999	11554_sirius_12394	12394
-9836	1	1	1	6	0.03085467031058975	-578.9771333717184	0.65678391959799	25.581696720794984	C37H38N4O7	[M + K]+	UCJMLVJBUWYRDK	InChI=1S/C37H38N4O7/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)48-10-3)33(40-25)32-34-31(35(44)37(32,46)36(45)47-7)19(6)26(41-34)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,40,42,46H,1,9-12H2,2-7H3	null	CCC1=C2C=C3C(=C4C(=N3)C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC)C(C4=O)(C(=O)OC)O)C	5.75513887	""	Natural Products:(UNPD216976)	32768	689.23734	934.9644245910645	11778_sirius_12638	12638
-9837	1	1	1	1	0.030849978834543268	-387.0752314407624	0.9999999999999999	97.3034590736285	C18H35NO4	[M + H]+	XYYUAOIALFMRGY	InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)	Deriphat	CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O	2.5999999	19295;18684772	NORMAN:(NS00002124);MeSH:(19295);PubChem class - safety and toxic;PubChem:(19295 18684772);PubMed	67371078	330.26451	572.8868749999999	5842_sirius_6136	6136
-9838	1	1	1	1	0.03064599236271217	-280.33895196728696	0.9999999999999999	25.803707860135475	C13H15NO4S	[M + Na]+	GBXIYVFOFVBRGY	InChI=1S/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)	N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteine	CC(=O)NC(CSCC(=O)C1=CC=CC=C1)C(=O)O	1.20000005	298322;36690221;40553519	PubChem:(298322 36690221 40553519);PubMed;CHEBI:(59632)	98	304.06221	337.83500000000004	2586_sirius_2664	2664
-9839	1	3	1	1	0.030267372044510955	-371.8592907135472	0.0035175879396984935	56.33257019328065	C17H30N4O2	[M + Na]+	KGMLWXQAFZWDKB	InChI=1S/C17H30N4O2/c1-5-14-12-21(17(23)19-13(2)3)10-7-15(14)11-16(22)20(4)9-6-8-18/h13-15H,5-7,9-12H2,1-4H3,(H,19,23)	(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide	CCC1CN(CCC1CC(=O)N(C)CCC#N)C(=O)NC(C)C	1.0	11912554	COCONUT:(CNP0155434);PubChem:(11912554);ZINC bio:(ZINC05415514)	2105346	345.22516	363.4525	2925_sirius_3010	3010
-9840	1	1	1	1	0.030123656728321874	-330.9725666452155	0.0	40.09661257771883	C13H22N4O3	[M + Na]+	VOYADQIFGGIKAT	InChI=1S/C13H22N4O3/c1-3-5-7-16-11(18)9(10(14)15)12(19)17(13(16)20)8-6-4-2/h18H,3-8H2,1-2H3,(H3,14,15)	null	CCCCN1C(=C(C(=O)N(C1=O)CCCC)C(=N)N)O	1.5	135508376	MeSH:(135508376);PubChem:(135508376);PubMed	70	305.15824	560.691875	5662_sirius_5939	5939
-9841	1	1	1	1	0.029775306526003367	-507.9284459729657	0.001507537688442211	34.887401447332024	C29H34N2O10	[M + H]+	NLFAPZSBRVCHGP	InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)	tetraethyl 2,2''-[methylenebis(4,1-phenylenecarbamoyl)]dimalonate	CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC	5.0999999	93932	PubChem:(93932);NORMAN:(NS00052919)	262146	571.22966	410.36589843750005	3431_sirius_3544	3544
-9842	1	2	1	1	0.029598740293694446	-498.6900804807581	0.9919597989949751	12.216943799343959	C24H35NO7	[M + H]+	TWCFECMVQLODGL	InChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)	null	CC1=CC2C(C(=C(C3C2(C(=O)NC3CC(C)C)OC(=O)C=CC(C(CC1)O)O)C)C)OO	0.800000012	139584619	PubChem:(139584619);COCONUT:(CNP0355472)	2097154	450.24928	617.5425	6765_sirius_7151	7151
-9843	1	3	1	4	0.029597715355627635	-297.3140183330449	0.022613065326633167	30.58108139431541	C14H18N4O4S2	[M + Na]+	YFNCATAIYKQPOO	InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)	Cercobin	CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC	3.29999995	3032792;131668492	NORMAN:(NS00005194);PubChem:(3032792 131668492);CHEBI:(82060);ZINC bio:(ZINC05316700);additional;HSDB:(23564-06-9);MeSH:(3032792);KEGG:(C18918);PubChem class - safety and toxic;Training Set;PubMed	67920742	393.06616	503.10015625000005	4585_sirius_4765	4765
-9844	1	1	1	1	0.029516314380700102	-169.3607929334859	0.9999999999999999	37.07247515551791	C7H4N4O3	[M + Na]+	MBUKWVQKGHOBTG	InChI=1S/C7H4N4O3/c8-10-9-7(12)5-2-1-3-6(4-5)11(13)14/h1-4H	3-nitrobenzoyl azide	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N=[N+]=[N-]	1.51734269	137973	PubChem:(137973);PubChem class - safety and toxic	67108866	215.01677	75.24820795475084	432_sirius_442	442
-9845	1	1	1	1	0.02905186896146467	-334.6557195881805	0.9999999999999999	2041.9312640206663	C41H68O5	[M + H3N + H]+	QXTGXTDCIADQLB	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3	Diacylglycerol(18:4/20:2)	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC	12.6999998	53478170;134762696	COCONUT:(CNP0084650);HMDB:(7341);PubChem:(53478170 134762696);SuperNatural:(SN00217176);YMDB Mine;CHEBI:(88966);PubChem class - bio and metabolites;Lipid:(DG(24:2_14:4))	38674628650	658.54117	993.0834375	12658_sirius_13650	13650
-9846	1	2	1	5	0.028998477598923645	-401.3721128832775	0.21909547738693466	4.55392063381359	C22H39N3O3	[M + K]+	NCEMRNJIGFOWAD	InChI=1S/C22H39N3O3/c1-5-23-21(28)24-17-9-11-22(4)10-8-16(19(26)18(22)15(17)3)14(2)20(27)25-12-6-7-13-25/h14-19,26H,5-13H2,1-4H3,(H2,23,24,28)	null	CCNC(=O)NC1CCC2(CCC(C(C2C1C)O)C(C)C(=O)N3CCCC3)C	2.79999995	45361658	COCONUT:(CNP0392580);PubChem:(45361658);SuperNatural:(SN00026216 SN00026215);ZINC bio:(ZINC20467326 ZINC20467328)	3153922	432.26039	253.310703125	1365_sirius_1399	1399
-9847	1	1	1	1	0.028816197927866043	-545.9086265862245	0.0	44.86289029309942	C22H30N2O4S	[M + H]+	IWLUMUDDKHJJPB	InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)	ACMC-20mbjv	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CS(=O)CC3=CC=CO3	2.53340745	130145	MeSH:(130145);PubChem:(130145);PubMed	70	419.2007	411.427265625	3439_sirius_3552	3552
-9848	1	1	1	1	0.02730018521939992	-667.0810753341615	0.9954773869346734	13.633258842982134	C17H22ClNO6	[M + Na]+	YPELKAVYIVSDQP	InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-7-5-4-6-10(11)18/h4-7,12-16,21H,8H2,1-3H3,(H,19,20)	N-[6-(2-chlorophenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide	CC(=O)NC1C(C2C(COC(O2)(C)C)OC1OC3=CC=CC=C3Cl)O	1.39999998	5178369;16409329;22696442;51665713;51665714;51665715;51665716;124804220;124804221;124804222;124804223	COCONUT:(CNP0393705);PubChem:(5178369 16409329 22696442 51665713 51665714 51665715 51665716 124804220 124804221 124804222 124804223);SuperNatural:(SN00079052);ZINC bio:(ZINC08765250)	3153922	394.10365	488.60625000000005	4394_sirius_4559	4559
-9849	1	1	1	1	0.027198615359272472	-367.68486029537644	0.520603015075377	10.760262852565367	C12H18N4O5	[M + Na]+	LMRWZEVJIJNHDI	InChI=1S/C12H18N4O5/c1-7-3-16(12(21)14-11(7)20)5-9(17)15(4-8(2)13)6-10(18)19/h3,8H,4-6,13H2,1-2H3,(H,18,19)(H,14,20,21)	null	CC1=CN(C(=O)NC1=O)CC(=O)N(CC(C)N)CC(=O)O	-4.0999999	49866502	PubChem:(49866502);PubChem class - bio and metabolites	16777218	321.11628	69.62562660217284	370_sirius_378	378
-9850	1	2	1	1	0.027176149542003175	-305.36704002963813	0.9999999999999999	116.53581046444042	C19H34N2O2	[M + Na]+	CJWKUPIDTJTICU	InChI=1S/C19H34N2O2/c1-5-18-10-20-12-19(6-2,16(18)22)13-21(11-18)15(20)14-7-8-23-17(3,4)9-14/h14-16,22H,5-13H2,1-4H3	null	CCC12CN3CC(C1O)(CN(C2)C3C4CCOC(C4)(C)C)CC	2.4000001	16407980;28138662;28138664	COCONUT:(CNP0271762);PubChem:(16407980 28138662 28138664);SuperNatural:(SN00093758 SN00093757);ZINC bio:(ZINC19331458 ZINC19331462)	3153922	345.25129	824.3770312500001	10237_sirius_10970	10970
-9851	1	1	1	1	0.026904904810819436	-430.3285854333945	0.9999999999999999	42.552996684139345	C24H38N2O3	[M + H]+	ORPHMWVSMAONSS	InChI=1S/C24H38N2O3/c1-5-12-29-23-15-17(2)21-7-6-20(16-22(21)19(23)4)18(3)24(27)25-8-9-26-10-13-28-14-11-26/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)	(2S)-2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-morpholin-4-ylethyl)propanamide	CCCOC1=C(C2=C(CCC(C2)C(C)C(=O)NCCN3CCOCC3)C(=C1)C)C	4.0999999	7135455;7135456	COCONUT:(CNP0092815);PubChem:(7135455 7135456);SuperNatural:(SN00026813);ZINC bio:(ZINC20504649)	3153922	403.29448	921.70875	11565_sirius_12408	12408
-9852	1	1	1	1	0.026371336960201577	-390.8938351280512	0.9994974874371858	69.48356257615904	C14H21NO6	[M + H]+	NQLDLHAGFBEZDI	InChI=1S/C14H21NO6/c1-14(2,3)21-13(18)15-9-5-6-10(7-9)20-12(17)8-11(16)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)	null	CC(C)(C)OC(=O)NC1CC(C=C1)OC(=O)CC(=O)OC	1.5	44825469	COCONUT:(CNP0071206);PubChem:(44825469);PubMed	2097218	300.14482	76.046875	497_sirius_508	508
-9853	1	1	1	1	0.026308544592991017	-283.0762673800223	0.9949748743718594	14.440290963732322	C21H37NO2	[M + Na]+	LFWRBFHRIKVEST	InChI=1S/C21H38NO2/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3/q+1	benzyl-bis(2-hydroxypropyl)-octylazanium	CCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O	4.69999981	103104	PubChem:(103104);NORMAN:(NS00055443)	262146	358.27182	884.699375	11017_sirius_11799	11799
-9854	1	2	1	3	0.02545566731826282	-372.95171774514864	0.9452261306532664	42.421730164239534	C14H22N2O5	[M + Na]+	OQAPYXJOOYQXDV	InChI=1S/C14H22N2O5/c1-9(19-7-11-8-21-11)4-15-12(17)14(2,3)16(13(15)18)5-10-6-20-10/h9-11H,4-8H2,1-3H3	3-(2-Glycidyloxypropyl)-1-glycidyl-5,5-dimethylhydantoin	CC(CN1C(=O)C(N(C1=O)CC2CO2)(C)C)OCC3CO3	-0.400000006	61911	NORMAN:(NS00059294);PubChem class - safety and toxic;PubChem:(61911)	67371010	321.14199	481.26375	4272_sirius_4427	4427
-9855	1	2	1	2	0.02478262742613827	-496.9785259004004	0.11457286432160804	38.30734379812962	C15H29NO3S	[M + Na]+	PECAWSDTQIFOPF	InChI=1S/C15H29NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)	N-Decanoyl-Met-OH	CCCCCCCCCC(=O)NC(CCSC)C(=O)O	4.30000019	89491;486205;101598183	PubChem:(89491 486205 101598183);NORMAN:(NS00049710)	262146	326.17551	659.7238208007813	7595_sirius_8050	8050
-9856	1	3	1	8	0.02476872618421877	-249.54149522040916	0.05628140703517588	11.01920248729752	C12H13N5O2S	[M + K]+	ZPEANOFCXGJMGS	InChI=1S/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15)	N-(1H-indazol-6-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide	CC1=C(C(=NN1)C)S(=O)(=O)NC2=CC3=C(C=C2)C=NN3	1.20000005	8002115	PubChem:(8002115);PubChem class - bio and metabolites	16777218	330.04297	517.5	4833_sirius_5036	5036
-9857	1	4	1	18	0.024175271069666177	-438.2330501492146	0.017587939698492462	13.319939872355413	C21H16N4O5S	[M + H]+	FBQLOCBJJQENNX	InChI=1S/C21H16N4O5S/c26-21-20(22-23-31(29,30)17-9-5-2-6-10-17)18-13-16(25(27)28)11-12-19(18)24(21)14-15-7-3-1-4-8-15/h1-13,26H,14H2	null	C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2O)N=NS(=O)(=O)C4=CC=CC=C4	4.69999981	135537736	PubChem:(135537736);PubChem class - safety and toxic	67108866	437.09252	668.010625	7770_sirius_8244	8244
-9858	1	1	1	1	0.024118512187811608	-547.916778513068	0.9999999999999999	53.87112765155766	C28H33NO6	[M + H]+	VKGUOTWOOXMEJY	InChI=1S/C28H33NO6/c1-3-4-13-22-18-26(31)35-24-17-20(2)16-23(27(22)24)34-25(30)14-9-6-10-15-29-28(32)33-19-21-11-7-5-8-12-21/h5,7-8,11-12,16-18H,3-4,6,9-10,13-15,19H2,1-2H3,(H,29,32)	(4-butyl-7-methyl-2-oxochromen-5-yl) 6-(phenylmethoxycarbonylamino)hexanoate	CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OC(=O)CCCCCNC(=O)OCC3=CC=CC=C3	5.69999981	3729511	COCONUT:(CNP0374214);PubChem:(3729511);SuperNatural:(SN00083805);ZINC bio:(ZINC09033944)	3153922	480.23855	772.204375	9637_sirius_10306	10306
-9859	1	1	1	1	0.023754905941600273	-280.0631560187237	0.9999999999999999	18.18842970178929	C33H55NO2	[M + H]+	SEHLZNQIZWCWIE	InChI=1S/C33H55NO2/c1-2-3-7-14-29(18-11-5-10-17-28-15-8-4-9-16-28)21-23-31(25-26-34)32(27-33(35)36)24-22-30-19-12-6-13-20-30/h5-6,11-13,19-20,28-29,31-32H,2-4,7-10,14-18,21-27,34H2,1H3,(H,35,36)	null	CCCCCC(CCC(CC[NH3+])C(CCC1=CC=CC=C1)CC(=O)[O-])CC=CCCC2CCCCC2	0.0	""	COCONUT:(CNP0043494 CNP0127775);SuperNatural:(SN00166002)	3145728	498.43105	878.78494140625	10951_sirius_11726	11726
-9860	1	2	1	4	0.023745569985334017	-460.5646829218288	0.3768844221105528	15.52525911434306	C41H59NO8	[M + H]+	YEBJLPZBBAZOPS	InChI=1S/C41H59NO8/c1-23-7-9-33(43)37-39(21-26(4)27(5)22-42-37)13-12-31(35-19-25(3)38(46)47-35)28(6)32(39)18-24(2)34(44)20-30-11-14-40(48-30)15-16-41(50-40)36(45)10-8-29(17-23)49-41/h18-19,26-27,29-30,32-36,43-45H,1,7-17,20-22H2,2-6H3	null	CC1CC23CCC(=C(C2C=C(C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCC(C3=NCC1C)O)O)O)C)C)C7C=C(C(=O)O7)C	3.79999995	24763402;101838101	COCONUT:(CNP0274229);KNApSAcK:(38220);Natural Products:(UNPD136990);PubChem:(24763402 101838101);SuperNatural:(SN00298674)	3178514	694.43289	1014.97	12890_sirius_13904	13904
-9861	1	4	1	1	0.02331226123431303	-246.05618266035654	0.9974874371859296	132.8805473468882	C19H34N2O3	[M + Na]+	HDZLXFKYGOIMES	InChI=1S/C19H34N2O3/c1-19(2,3)18(24)21-12-8-15(13-17(22)23)16(14-21)7-11-20-9-5-4-6-10-20/h15-16H,4-14H2,1-3H3,(H,22,23)	null	CC(C)(C)C(=O)N1CCC(C(C1)CCN2CCCCC2)CC(=O)O	0.200000003	28959694;28959695	COCONUT:(CNP0061695);PubChem:(28959694 28959695);SuperNatural:(SN00024657);ZINC bio:(ZINC20463044)	3153922	361.24707	804.135390625	9992_sirius_10700	10700
-9862	1	2	1	1	0.02261360599302263	-223.518104296108	0.30804020100502516	6.162705387827085	C19H21N5	[M + Na]+	QLRNTKYYDKUMQG	InChI=1S/C19H21N5/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17/h2-8,15-16,20H,9-12H2,1H3	5-(6-(5-[11C]methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)pyridazin-3-yl)-1H-indole	CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC5=C(C=C4)NC=C5	2.20000005	11162968;11857217;71299322	MeSH:(71299322);PubChem:(11162968 11857217 71299322);PubMed	70	342.16796	495.55578125	4494_sirius_4664	4664
-9863	1	1	1	3	0.02203858271247436	-842.8353848280673	0.5884422110552765	5.538033225888284	C19H31N5O3S	[M + Na]+	GTLWADCUTLHPCW	InChI=1S/C19H31N5O3S/c1-21-6-8-22(9-7-21)14-17-20-16(15-28-17)19(26)2-4-23(5-3-19)18(25)24-10-12-27-13-11-24/h15,26H,2-14H2,1H3	null	CN1CCN(CC1)CC2=NC(=CS2)C3(CCN(CC3)C(=O)N4CCOCC4)O	-0.699999988	100646438	PubChem:(100646438);COCONUT:(CNP0007098)	2097154	432.20273	538.6698046875	5263_sirius_5498	5498
-9864	1	1	1	1	0.02161981722444729	-571.3707206908971	0.0	21.98035403123705	C29H45NO9	[M + H]+	BXUMMDVJUSSJPJ	InChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h11-12,16,22,36-37H,7-10,13-15,17-19H2,1-6H3,(H,31,32)	null	CC(CCC=C(C)CCC=C(C)CCCC1=CCN(C1=O)CC(=O)O)CC(C(=O)OC)(C(C)(C(=O)OC)O)O	4.19999981	44577437	COCONUT:(CNP0287824);Natural Products:(UNPD18938 UNPD157054);PubChem:(44577437);SuperNatural:(SN00338613 SN00237279);PubMed	3178562	552.31536	579.94	6032_sirius_6356	6356
-9865	1	1	1	2	0.021160054105633163	-625.6966105645265	0.9999999999999999	48.68191844221902	C17H24N2O7	[M + H]+	ZIAKFTYLGUACKB	InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)	1-(Beta-D-Glucopyranosyl)-5-(Hept-1-Yn-1-Yl)pyrimidine-2,4(1h,3h)-Dione	CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O	-0.213939577	57519727	PubChem:(57519727);PubMed;PubChem class - bio and metabolites	16777282	369.16606	384.7420724487305	3151_sirius_3243	3243
-9866	1	2	1	1	0.021127424110834497	-192.5131036818554	0.06834170854271357	5.791944051103129	C7H4N4O3	[M + Na]+	MBUKWVQKGHOBTG	InChI=1S/C7H4N4O3/c8-10-9-7(12)5-2-1-3-6(4-5)11(13)14/h1-4H	3-nitrobenzoyl azide	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N=[N+]=[N-]	1.51734269	137973	PubChem:(137973);PubChem class - safety and toxic	67108866	215.01668	68.89867446899413	328_sirius_336	336
-9867	1	1	1	2	0.020727898962815582	-434.52828922003886	0.9120603015075378	19.363736793314285	C14H22N4O2S2	[M + K]+	VOTHOATWEXBPNJ	InChI=1S/C14H22N4O2S2/c19-11-3-1-7-17(11)9-5-15-13(21)14(22)16-6-10-18-8-2-4-12(18)20/h1-10H2,(H,15,21)(H,16,22)	N,N''-Bis(beta-(2-pyrrolidon-1-yl)ethyl)dithiooxamide	C1CC(=O)N(C1)CCNC(=S)C(=S)NCCN2CCCC2=O	-0.400000006	3088191	PubChem:(3088191);PubChem class - safety and toxic	67108866	381.08026	62.54684419631958	208_sirius_216	216
-9868	1	1	1	1	0.01968482923779583	-336.456568462991	0.9999999999999999	60.048903627854344	C18H20ClN3O3	[M + H]+	OVSRURRDPSEBAW	InChI=1S/C18H20ClN3O3/c19-13-5-1-11(2-6-13)9-14-18(25)22-8-7-21(17(24)12-3-4-12)10-15(22)16(23)20-14/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,20,23)	null	C1CC1C(=O)N2CCN3C(C2)C(=O)NC(C3=O)CC4=CC=C(C=C4)Cl	1.29999995	40481366	COCONUT:(CNP0039401);PubChem:(40481366);SuperNatural:(SN00010177);ZINC bio:(ZINC04260149)	3153922	362.12628	777.9300000000001	9723_sirius_10406	10406
-9869	1	1	1	1	0.019561779315367577	-326.417174875426	0.9999999999999999	30.781650303138985	C14H24N2O3	[M + Na]+	BLQYXAPSRZEXPO	InChI=1S/C14H24N2O3/c1-2-10-9-16-6-5-11(10)7-12(16)8-15-13(17)3-4-14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)	4-[[(2R,4S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoate	CCC1CN2CCC1CC2CNC(=O)CCC(=O)O	-1.5	11943341;11943342;21175380;21175381	COCONUT:(CNP0057959);PubChem:(11943341 11943342 21175380 21175381);SuperNatural:(SN00016100);ZINC bio:(ZINC08300508)	3153922	291.16839	603.843359375	6468_sirius_6824	6824
-9870	1	1	1	2	0.017322148632097082	-531.1165910417632	0.43718592964824116	50.4497721938032	C13H23N3OS	[M + Na]+	JKMBVDIBSATKEW	InChI=1S/C13H23N3OS/c1-3-16(4-2)9-12-15-11(10-18-12)13(17)5-7-14-8-6-13/h10,14,17H,3-9H2,1-2H3	null	CCN(CC)CC1=NC(=CS1)C2(CCNCC2)O	0.600000024	100643236	PubChem:(100643236);COCONUT:(CNP0007646)	2097154	292.14459	548.1387500000001	5424_sirius_5673	5673
-9871	1	1	1	2	0.015459937746334447	-397.37814345206147	0.3190954773869347	79.73313196565589	C11H19N3O4	[M + Na]+	LVXCSTRNZZHOOV	InChI=1S/C11H19N3O4/c1-11(2,3)18-10(15)14-6-7(13-9(14)12)8(16-4)17-5/h6,8H,1-5H3,(H2,12,13)	Tert-butyl 2-amino-4-(dimethoxymethyl)imidazole-1-carboxylate	CC(C)(C)OC(=O)N1C=C(N=C1N)C(OC)OC	1.20000005	12003568	PubChem:(12003568);PubChem class - safety and toxic	67108866	280.1265	587.64625	6177_sirius_6511	6511
-9872	1	4	1	6	0.01397223905709211	-670.8414258473695	0.11155778894472362	14.226745282081172	C13H19NO6S	[M + H]+	CPQMTJLVVYLGLC	InChI=1S/C13H19NO6S/c1-8(15)21-6-3-10(16)14-5-4-13(2,12(19)20)7-9(14)11(17)18/h9H,3-7H2,1-2H3,(H,17,18)(H,19,20)	null	CC(=O)SCCC(=O)N1CCC(CC1C(=O)O)(C)C(=O)O	0.100000001	16206135;44149850	PubChem:(16206135 44149850);PubChem class - safety and toxic	67108866	318.09909	513.47375	4733_sirius_4926	4926
-9873	1	2	1	3	0.01186153379407409	-779.0284707179019	0.013567839195979902	24.068264823831132	C19H23ClN2O4S	[M + H]+	YYUMTPUPRWXCTH	InChI=1S/C19H23ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21,25-26H,4-5,8,11H2,1H3,(H,23,24)	null	CN1C2=CC=CC=C2C(C3=C(S1(O)O)C=C(C=C3)Cl)NCCCCC(=O)O	1.20000005	128660;128661;138396912	MeSH:(128660 138396912);PubChem:(128660 128661 138396912);PubMed	70	411.11385	739.583505859375	9222_sirius_9856	9856
-9874	1	4	1	3	0.011524355462308485	-261.694243662803	0.012060301507537688	6.020812366372031	C13H24N4O2	[M + K]+	ZLFRXQYRXLZOLD	InChI=1S/C13H24N4O2/c1-14-3-7-16(8-4-14)12(18)11-13(19)17-9-5-15(2)6-10-17/h3-11H2,1-2H3	N,N''-Malonyl-bis-N''-methylpiperazine	CN1CCN(CC1)C(=O)CC(=O)N2CCN(CC2)C	-1.0	3049776	PubChem:(3049776);PubChem class - safety and toxic	67108866	307.15209	492.41453125	4431_sirius_4596	4596
-9875	1	2	1	10	N/A	-253.154002878257	0.0934673366834171	32.80564762589464	C29H59N11O5	[M + Na]+	XQGOEEMHCGGWOY	InChI=1S/C29H59N11O5/c1-19(2)24(18-41)40-28(45)22(12-5-8-16-32)38-27(44)23(13-9-17-36-29(34)35)39-26(43)21(11-4-7-15-31)37-25(42)20(33)10-3-6-14-30/h18-24H,3-17,30-33H2,1-2H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)(H4,34,35,36)	null	CC(C)C(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N	-2.70000005	91809480	PubChem:(91809480);PubChem class - bio and metabolites	16777218	664.45802	1018.53375	12919_sirius_13935	13935
-9876	1	1	1	4	N/A	-337.60936478632465	0.6809045226130653	4.314776101657451	C18H25N9O5	[M + K]+	PWEFHAQFFKNLPL	InChI=1S/C18H25N9O5/c19-10(18(30)31)1-2-26(4-9-3-21-6-22-9)5-11-13(28)14(29)17(32-11)27-8-25-12-15(20)23-7-24-16(12)27/h3,6-8,10-11,13-14,17,28-29H,1-2,4-5,19H2,(H,21,22)(H,30,31)(H2,20,23,24)	null	C1=C(NC=N1)CN(CCC(C(=O)O)N)CC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O	-2.76511478	124222721	PubChem:(124222721);PubChem class - bio and metabolites	16777218	486.16082	587.8499999999999	6198_sirius_6534	6534
-9877	1	1	1	2	N/A	-701.0013297417382	0.9849246231155778	75.78344879030575	C50H67N3O5	[M + H]+	AMFSGJOLZYLYKA	InChI=1S/C50H67N3O5/c1-34-11-10-16-38(29-36-14-4-3-5-15-36)43-26-27-44-39(22-24-41(55)30-37(32-54)21-20-35-12-6-7-13-35)31-47(58-42-17-8-9-18-42)49(56)48(44)45(25-19-34)40(33-57-2)23-28-46(43)53-50(51)52/h3-5,14-15,30-31,34-35,38,40,42-43,45-46,54,56H,6-9,11-13,17-25,28-29,32-33H2,1-2H3,(H4,51,52,53)	null	CC1CCC2C(CCC(C(C#CC3=C2C(=C(C=C3CCC(=O)C=C(CCC4CCCC4)CO)OC5CCCC5)O)C(C#CC1)CC6=CC=CC=C6)N=C(N)N)COC	10.8868799	""	COCONUT:(CNP0022554 CNP0097562)	2097152	790.51563	762.585	9525_sirius_10188	10188
-9878	1	1	1	1	N/A	-403.31853121335274	0.0	67.71015743442985	C17H26N3O5	[M + H]+	USNUHDLTUGBQNN	InChI=1S/C17H26N3O5/c1-16(2)11-12(17(3,4)20(16)24)15(23)18-7-9-25-10-8-19-13(21)5-6-14(19)22/h5-6,12H,7-11H2,1-4H3,(H,18,23)	3-[2-(2-Maleimidoethoxy)ethylcarbamoyl]-PROXYL	CC1(CC(C(N1[O])(C)C)C(=O)NCCOCCN2C(=O)C=CC2=O)C	-0.5	2724308	PubChem:(2724308);PubChem class - safety and toxic	67108866	353.19458	726.6168749999999	9017_sirius_9632	9632
-9879	1	4	1	3	N/A	-468.7735461285677	0.028643216080402014	10.27139559593768	C41H85N2O8P	[M + Na]+	DVSBVIYHWDYCAR	InChI=1S/C41H85N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(45)41(47)42-37(35-51-52(48,49)50-34-33-43(4,5)6)40(46)38(44)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-40,44-46H,7-35H2,1-6H3,(H-,42,47,48,49)/p+1	4-hydroxy-N-(2-hydroxynonadecanoyl)-15-methylhexadecasphinganine-1-phosphocholine	CCCCCCCCCCCCCCCCCC(C(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C(CCCCCCCCCCC(C)C)O)O)O	11.8000002	70679207;70679208	PubChem:(70679207 70679208);CHEBI:(70906)	34	787.59632	951.85421875	12061_sirius_12953	12953
-9880	1	4	1	3	N/A	-245.40258803053393	0.01256281407035176	36.92756081009121	C32H66O10	[M + H3N + H]+	UOALIJJTQGHCBM	InChI=1S/C32H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-34-17-19-36-21-23-38-25-27-40-29-31-42-32-30-41-28-26-39-24-22-37-20-18-35-16-14-33/h33H,2-32H2,1H3	3,6,9,12,15,18,21,24,27-Nonaoxahentetracontan-1-ol	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	4.70679665	81733;101363086	PubChem:(81733 101363086);NORMAN:(NS00037463)	262146	628.50049	957.53736328125	12156_sirius_13060	13060
-9881	1	1	1	2	N/A	-527.0939423877305	0.870854271356784	36.11211243148773	C17H25N5O9	[M + H]+	GZGGCZMRCDEKCK	InChI=1S/C17H25N5O9/c1-5(9(25)6-3-19-14-8(20-6)15(28)22-17(18)21-14)30-16-11(27)13(29-2)10(26)12(31-16)7(24)4-23/h3,5,7,9-13,16,23-27H,4H2,1-2H3,(H3,18,19,21,22,28)	null	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)OC3C(C(C(C(O3)C(CO)O)O)OC)O	-4.0999999	139586872	PubChem:(139586872);COCONUT:(CNP0162832)	2097154	444.17334	86.97749999999999	533_sirius_544	544
-9882	1	2	1	6	N/A	-780.8264563204363	0.11809045226130654	96.65339944132344	C36H37NO14	[M + Na]+	OOFHCADWPVFKSC	InChI=1S/C36H37NO14/c1-37-35(48)13-14-49-29-19-34(47,33(45)46)23(15-20-5-3-2-4-6-20)32(50-31(44)18-26(40)22-9-11-25(39)28(42)17-22)36(29,35)51-30(43)12-8-21-7-10-24(38)27(41)16-21/h2-12,16-18,23,29,32,37-42,47-48H,13-15,19H2,1H3,(H,45,46)	null	CNC1(CCOC2C1(C(C(C(C2)(C(=O)O)O)CC3=CC=CC=C3)OC(=O)C=C(C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O	2.19141388	""	COCONUT:(CNP0150604)	2097152	730.21375	189.98672103881836	756_sirius_776	776
-9883	1	5	1	6	N/A	-157.09606346637813	0.017085427135678392	29.924728480183127	C19H37NO10S3	[M + H]+	ZXUVJMBTZIUKJG	InChI=1S/C19H37NO10S3/c1-32(25)12-10-8-6-4-2-3-5-7-9-11-15(20-30-33(26,27)28)31-19-18(24)17(23)16(22)14(13-21)29-19/h14,16-19,21-24H,2-13H2,1H3,(H,26,27,28)	null	CS(=O)CCCCCCCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	1.04759896	""	COCONUT:(CNP0081423)	2097152	536.16592	925.2924007803574	11640_sirius_12491	12491
-9884	1	1	1	1	N/A	-850.6726941256186	0.9994974874371858	87.3984463208304	C34H48O17	[M + H3N + H]+	IGJZDFGUTCEARG	InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3	null	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O	-1.96431768	11320120;11479645	COCONUT:(CNP0182903);KNApSAcK:(35846);Natural Products:(UNPD132433 UNPD179675);PubChem:(11320120 11479645);SuperNatural:(SN00378837 SN00403178)	3178514	746.32407	309.46375	2197_sirius_2254	2254
-9885	1	9	1	6	N/A	-496.77748213203745	0.014572864321608042	39.45713424024402	C16H17ClN3O8PS	[M + H]+	VTOGRWKDDLCLJO	InChI=1S/C16H17ClN3O8PS/c1-9-8-19(16(22)18-15(9)21)14-6-12(13(7-17)26-14)28-29(25,30)27-11-4-2-10(3-5-11)20(23)24/h2-5,8,12-14H,6-7H2,1H3,(H,25,30)(H,18,21,22)	5-Dctnps	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CCl)OP(=S)(O)OC3=CC=C(C=C3)[N+](=O)[O-]	2.63653207	6913661	MeSH:(6913661);PubChem:(6913661);PubMed	70	478.02522	394.72	3269_sirius_3369	3369
-9886	1	8	1	7	N/A	-36.20665569337254	0.011557788944723618	24.64042986265431	C22H46O12	[M + H3N + H]+	PSVXZQVXSXSQRO	InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2	Undecaethylene glycol	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O	-2.5999999	81260	NORMAN:(NS00001005);COCONUT:(CNP0179339);PubChem:(81260);CHEBI:(46801);Maconda:(CON00059);additional;PubChem class - bio and metabolites;PubChem class - safety and toxic;Training Set	86787106	520.33331	293.72	1933_sirius_1984	1984
-9887	1	4	1	1	N/A	-257.29169943965843	0.023115577889447236	4.176204026043169	C16H30N6O5S	[M + K]+	HCFUWHYHDZSABG	InChI=1S/C16H30N6O5S/c1-9(15(26)27)20-13(24)12(6-8-28-3)22-14(25)11(21-10(2)23)5-4-7-19-16(17)18/h9,11-12H,4-8H2,1-3H3,(H,20,24)(H,21,23)(H,22,25)(H,26,27)(H4,17,18,19)	null	CC(C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C	-1.5	118987016	PubChem:(118987016);PubChem class - bio and metabolites	16777218	457.16303	537.0757714843751	5219_sirius_5447	5447
-9888	1	1	1	4	N/A	-272.2663023286698	0.010552763819095479	181.61590505201553	C28H55N7O7	[M + H]+	ZVEZCCWWYGDFFQ	InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42)	null	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N	-0.560182333	71296062;78225728	PubChem:(71296062 78225728);PubMed;PubChem class - bio and metabolites	16777282	602.42556	890.59	11112_sirius_11898	11898
-9889	1	1	1	1	N/A	-95.40466177613926	0.9999999999999999	96.41108414458193	C29H46O17	[M + H3N + H]+	NVTNFOILVVPXHM	InChI=1S/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)OC	-2.4000001	75528925;124906203;124906204;124906205;124906206	COCONUT:(CNP0193737);Training Set;PubChem:(75528925 124906203 124906204 124906205 124906206);additional	2637826	684.30816	398.54625	3317_sirius_3423	3423
-9890	1	1	1	1	N/A	-392.68430505348675	0.9999999999999999	63.14863912225267	C18H18NO3	[M + H]+	UEWXYQMNUUVSGR	InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3	2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione	CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C	2.29999995	130215	MeSH:(130215);PubChem:(130215);PubMed	70	297.13671	607.193125	6555_sirius_6919	6919
-9891	1	2	1	9	N/A	-572.5885448081605	0.2728643216080402	54.00940566412591	C28H39NO14	[M + H]+	WGIDFWJUEYCHCY	InChI=1S/C28H39NO14/c1-39-14-5-11-7-29-3-2-10-4-15(40-27-24(37)22(35)20(33)16(8-30)41-27)26(18(19(10)29)12(11)6-13(14)32)43-28-25(38)23(36)21(34)17(9-31)42-28/h4-6,15-28,30-38H,2-3,7-9H2,1H3	null	COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O	-3.4000001	102149696	COCONUT:(CNP0291859);Natural Products:(UNPD161238);PubChem:(102149696);SuperNatural:(SN00377056)	3178498	614.24557	191.9088671875	766_sirius_786	786
-9892	1	3	1	9	N/A	-547.0303455395162	0.024120603015075376	60.44678498589666	C30H39N3O13S	[M - H4O2 + H]+	SFIKZZCPVYVTQP	InChI=1S/C30H39N3O13S/c1-30(2,47-13-19(28(43)32-12-26(41)42)33-25(40)7-6-18(31)29(44)45)24(39)10-17-23(38)11-22(37)16(27(17)46-3)9-21(36)15-5-4-14(34)8-20(15)35/h4-5,8,11,18-19,24,34-35,37-39H,6-7,9-10,12-13,31H2,1-3H3,(H,32,43)(H,33,40)(H,41,42)(H,44,45)	null	CC(C)(C(CC1=C(C(=C(C=C1O)O)CC(=O)C2=C(C=C(C=C2)O)O)OC)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	-1.79999995	131831983	HMDB:(125481);PubChem:(131831983);PubChem class - bio and metabolites	16777226	646.20728	483.0122326660156	4310_sirius_4466	4466
-9893	1	2	1	2	N/A	-625.2881354137368	0.01909547738693467	72.97003141493958	C14H19N5O9	[M + H]+	ZWKQIWWVTKDVSN	InChI=1S/C14H19N5O9/c1-5(15)10(23)16-6(2-3-20)11(24)17-7(14(26)27)4-8(21)28-13-9(22)12(25)18-19-13/h5-7,20H,2-4,15H2,1H3,(H,16,23)(H,17,24)(H,26,27)(H,18,22,25)	null	CC(C(=O)NC(CCO)C(=O)NC(CC(=O)OC1=C(C(=O)N=N1)O)C(=O)O)N	-2.44662476	""	COCONUT:(CNP0041655)	2097152	402.12518	63.11749999999999	233_sirius_241	241
-9894	1	1	1	1	N/A	-150.76051710404187	0.9969849246231155	71.33712061765554	C31H52O17	[M + H]+	YYHYWDAVLSPYJE	InChI=1S/C31H52O17/c1-12-7-14(34)8-31(3,4)15(12)6-5-13(2)44-28-25(41)23(39)21(37)18(47-28)11-43-30-27(24(40)20(36)17(10-33)46-30)48-29-26(42)22(38)19(35)16(9-32)45-29/h7,13,15-30,32-33,35-42H,5-6,8-11H2,1-4H3	null	CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)(C)C	-2.51928473	""	COCONUT:(CNP0109931);Natural Products:(UNPD34897);SuperNatural:(SN00291413)	3178496	697.32835	344.95875	2682_sirius_2761	2761
-9895	1	1	1	1	N/A	-98.54172980074665	0.9999999999999999	76.02579203865285	C29H46O17	[M + H3N + H]+	NVTNFOILVVPXHM	InChI=1S/C29H46O17/c1-6-29(4,9-7-8-14(2)25(39)41-5)46-27-23(38)21(36)24(45-26-22(37)20(35)19(34)15(12-30)43-26)16(44-27)13-42-18(33)11-28(3,40)10-17(31)32/h6,8,15-16,19-24,26-27,30,34-38,40H,1,7,9-13H2,2-5H3,(H,31,32)	null	CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)OC	-2.4000001	75528925;124906203;124906204;124906205;124906206	COCONUT:(CNP0193737);Training Set;PubChem:(75528925 124906203 124906204 124906205 124906206);additional	2637826	684.30821	375.1875	3051_sirius_3139	3139
-9896	1	2	1	4	N/A	-470.47753812827716	0.08391959798994976	78.24289836349303	C17H28N10O5	[M + H]+	JNOBHECZYPSIIL	InChI=1S/C17H28N10O5/c18-8(16(30)31)1-3-26(4-2-22-17(20)21)5-9-11(28)12(29)15(32-9)27-7-25-10-13(19)23-6-24-14(10)27/h6-9,11-12,15,28-29H,1-5,18H2,(H,30,31)(H2,19,23,24)(H4,20,21,22)	null	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCN=C(N)N)O)O)N	-3.81371307	129318940	PubChem:(129318940);PubChem class - bio and metabolites	16777218	453.23176	584.4449999999999	6103_sirius_6433	6433
-9897	1	1	1	1	N/A	-416.47160348748275	0.9999999999999999	69.8719877235043	C18H18NO3	[M + H]+	UEWXYQMNUUVSGR	InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3	2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione	CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C	2.29999995	130215	MeSH:(130215);PubChem:(130215);PubMed	70	297.13714	639.0074999999999	7262_sirius_7697	7697
-9898	1	1	1	1	N/A	-476.88678515591033	0.9984924623115577	48.303135209499466	C34H48O17	[M + Na]+	IGJZDFGUTCEARG	InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3	null	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O	-1.96431768	11320120;11479645	COCONUT:(CNP0182903);KNApSAcK:(35846);Natural Products:(UNPD132433 UNPD179675);PubChem:(11320120 11479645);SuperNatural:(SN00378837 SN00403178)	3178514	751.27936	311.835	2214_sirius_2272	2272
-9899	1	1	1	1	N/A	-337.1069638696601	0.0010050251256281408	113.96071414661311	C19H18N3O6P	[M + H]+	IXTAGUCYLSQFGM	InChI=1S/C19H18N3O6P/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(28-17)12-27-29(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H2,20,21,23)(H2,24,25,26)	null	C#CC1=CC=C(C=C1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)O	1.36704385	137347884	PubChem:(137347884);PubChem class - bio and metabolites	16777218	416.10063	672.4775	7925_sirius_8418	8418
-9900	1	5	1	4	N/A	-167.5965113045009	0.03819095477386935	6.851268374663689	C10H27N3O4P2	[M + Na]+	OXZMGNSOGXVUTQ	InChI=1S/C10H27N3O4P2/c1-8-13(18(14,11(4)5)12(6)7)19(15,16-9-2)17-10-3/h8-10H2,1-7H3	4-04-00-00435 (Beilstein Handbook Reference)	CCN(P(=O)(N(C)C)N(C)C)P(=O)(OCC)OCC	0.600000024	3042455	PubChem:(3042455);PubChem class - safety and toxic	67108866	338.13672	556.5169258117676	5585_sirius_5857	5857
-9901	1	4	1	6	N/A	-164.80761348913157	0.029145728643216084	51.15772823079081	C19H37NO10S3	[M + H]+	ZXUVJMBTZIUKJG	InChI=1S/C19H37NO10S3/c1-32(25)12-10-8-6-4-2-3-5-7-9-11-15(20-30-33(26,27)28)31-19-18(24)17(23)16(22)14(13-21)29-19/h14,16-19,21-24H,2-13H2,1H3,(H,26,27,28)	null	CS(=O)CCCCCCCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	1.04759896	""	COCONUT:(CNP0081423)	2097152	536.16618	923.9668678326373	11549_sirius_12388	12388
-9902	1	2	1	7	N/A	-401.28405960928245	0.2733668341708543	57.986971227409114	C27H53N9O5	[M + H]+	APYIFNRNYTUMBR	InChI=1S/C27H53N9O5/c1-3-4-5-8-15-32-23(38)19(12-9-16-33-27(30)31)34-24(39)21-13-10-17-36(21)26(41)20(11-6-7-14-28)35-25(40)22(29)18(2)37/h18-22,37H,3-17,28-29H2,1-2H3,(H,32,38)(H,34,39)(H,35,40)(H4,30,31,33)	Tuftsin-n-hexylamide	CCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)O)N	-0.552928984	126808	MeSH:(126808);PubChem:(126808);PubMed	70	584.42229	939.0231249999999	11861_sirius_12735	12735
-9903	1	2	1	3	N/A	-360.63680618324275	0.18391959798994975	40.593342239913895	C12H14NO10PS	[M + H]+	ALIWKEBIEDUSIU	InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p+1	null	C1=C(C=[N+](C=C1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O	-2.70000005	129626750;129626751;137178628	PubChem:(129626750 129626751 137178628);PubMed;CHEBI:(139057 138330);Biocyc:(CPD-20513)	2146	396.01469	195.3175	795_sirius_815	815
-9904	1	1	1	2	N/A	-268.0342369598026	0.07939698492462315	186.633000948842	C28H55N7O7	[M + H]+	ZVEZCCWWYGDFFQ	InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42)	null	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N	-0.560182333	71296062;78225728	PubChem:(71296062 78225728);PubMed;PubChem class - bio and metabolites	16777282	602.42636	875.9280468750001	10895_sirius_11669	11669
-9905	1	1	1	1	N/A	-737.8402937977306	0.9999999999999999	40.825095482346704	C34H48O17	[M + Na]+	IGJZDFGUTCEARG	InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3	null	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O	-1.96431768	11320120;11479645	COCONUT:(CNP0182903);KNApSAcK:(35846);Natural Products:(UNPD132433 UNPD179675);PubChem:(11320120 11479645);SuperNatural:(SN00378837 SN00403178)	3178514	751.2788	370.09000000000003	3005_sirius_3093	3093
-9906	1	1	1	1	N/A	-526.7791859195962	0.9999999999999999	23.812949344981778	C39H61N3O5	[M + H]+	KZQSTVCPNLDHLY	InChI=1S/C39H61N3O5/c1-3-5-7-10-28-13-14-31(36(44)22-28)11-8-6-9-12-34(38(45)46)35(43)15-17-39(47)25-30(19-29-16-18-41-37(40)23-29)20-32(39)24-33-21-27(4-2)26-42-33/h13-14,16,18,21,23,26,28,30-32,34-36,42-44,47H,3-12,15,17,19-20,22,24-25H2,1-2H3,(H2,40,41)(H,45,46)/p+1	null	CCCCCC1CC(C(C=C1)CCCCCC(C(CCC2(CC(CC2CC3=CC(=CN3)CC)CC4=CC(=[NH+]C=C4)N)O)O)C(=O)O)O	0.0	""	COCONUT:(CNP0106737)	2097152	652.46879	954.85	12113_sirius_13014	13014
-9907	1	1	1	1	N/A	-574.8777845527553	0.9994974874371858	57.04903245447723	C31H46O16	[M + H]+	DXKBUDRBDSPMIW	InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)	Inerminoside C	CC(CCC=C(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CC(C4=C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO	-1.60000002	6443521;101675240	COCONUT:(CNP0290185);Natural Products:(UNPD53005);PubChem:(6443521 101675240);SuperNatural:(SN00321409);MeSH:(6443521 101675240);PubMed	3178566	675.28694	352.55625	2774_sirius_2854	2854
-9908	1	2	1	2	N/A	-140.62186672713858	0.8753768844221106	86.87365186547822	C22H39NO18	[M + H]+	RTGNBECMDIAECU	InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)	Epitope ID:140089	CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)O)C(CO)O)O)C(CO)O)O)O)CO)O)O	-7.0	45480577;91852427	PubChem:(45480577 91852427);PubMed;CHEBI:(59492)	98	606.22526	75.7825	480_sirius_490	490
-9909	1	1	1	1	N/A	-825.2188462234179	0.9190954773869348	58.6835437973185	C34H48O17	[M + H3N + H]+	IGJZDFGUTCEARG	InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3	null	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O	-1.96431768	11320120;11479645	COCONUT:(CNP0182903);KNApSAcK:(35846);Natural Products:(UNPD132433 UNPD179675);PubChem:(11320120 11479645);SuperNatural:(SN00378837 SN00403178)	3178514	746.32362	370.165	3002_sirius_3090	3090
-9910	1	2	1	4	N/A	-305.6479083753412	0.031155778894472363	128.95050767685854	C28H55N7O7	[M + H]+	ZVEZCCWWYGDFFQ	InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42)	null	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N	-0.560182333	71296062;78225728	PubChem:(71296062 78225728);PubMed;PubChem class - bio and metabolites	16777282	602.42592	986.465	12566_sirius_13537	13537
-9911	1	2	1	7	N/A	-322.4259874862069	0.08592964824120605	115.4743069529955	C27H53N9O6	[M + H]+	STXFPWFXNPKHEK	InChI=1S/C27H53N9O6/c1-4-5-10-20(34-23(39)19(29)14-17(2)3)25(41)36-22(16-38)26(42)35-21(11-6-7-12-28)24(40)33-18(15-37)9-8-13-32-27(30)31/h15,17-22,38H,4-14,16,28-29H2,1-3H3,(H,33,40)(H,34,39)(H,35,42)(H,36,41)(H4,30,31,32)	null	CCCCC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CC(C)C)N	-1.5	135121932	PubChem:(135121932);PubChem class - bio and metabolites	16777218	600.41723	857.64625	10657_sirius_11417	11417
-9912	1	5	1	6	N/A	-179.73988710533408	0.018592964824120605	30.57849152228292	C17H35N5O9	[M + K]+	ZAOUGJBZKPMBDW	InChI=1S/C17H35N5O9/c18-2-7-11(25)12(26)9(22)17(29-7)31-15-5(20)1-4(19)14(13(15)27)30-16-8(21)10(24)6(23)3-28-16/h4-17,23-27H,1-3,18-22H2	null	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)OC3C(C(C(CO3)O)O)N)N	-7.0999999	101289678	COCONUT:(CNP0297423);KNApSAcK:(18121);Natural Products:(UNPD53084);PubChem:(101289678);SuperNatural:(SN00386577)	3178514	492.20816	186.61124999999998	741_sirius_761	761
-9913	1	1	1	1	N/A	-148.3096050279116	0.0	37.907063181176156	C19H37NO10S3	[M + H]+	ZXUVJMBTZIUKJG	InChI=1S/C19H37NO10S3/c1-32(25)12-10-8-6-4-2-3-5-7-9-11-15(20-30-33(26,27)28)31-19-18(24)17(23)16(22)14(13-21)29-19/h14,16-19,21-24H,2-13H2,1H3,(H,26,27,28)	null	CS(=O)CCCCCCCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	1.04759896	""	COCONUT:(CNP0081423)	2097152	536.16562	1019.8549704170227	12929_sirius_13945	13945
-9914	1	1	1	10	N/A	-650.3165944710914	0.22964824120603014	57.27784889280301	C46H63NO10	[M + H]+	VBOZVZXSBJHVCG	InChI=1S/C46H63NO10/c1-6-47-22-24-18-39(3)10-9-29(24)46(38(53)23(39)2)43(54,13-14-48)37-32(57-46)20-44(55)33-17-31(51)36-35-28-15-26(49)16-30(50)27(28)8-7-25-19-42(33,12-11-40(37,44)4)41(36,5)21-34(52)45(25,35)56/h15-18,23,25,29,32,34-38,47-50,52-56H,6-14,19-22H2,1-5H3/p+1	null	CC[NH2+]CC1=CC2(CCC1C3(C(C2C)O)C(C4C(O3)CC5(C4(CCC67C5=CC(=O)C8C6(CC(C9(C8C1=C(CCC9C7)C(=CC(=C1)O)O)O)O)C)C)O)(CCO)O)C	0.0	""	COCONUT:(CNP0253039 CNP0420207);SuperNatural:(SN00172190)	3145728	790.45301	701.5393750000001	8472_sirius_9032	9032
-9915	1	1	1	8	N/A	-650.9561709537892	0.435678391959799	70.31127461277204	C34H41NO12S	[M + H]+	PTLQDKFYOYMVQN	InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)	lucensimycin D	CC1C(CC2C(C1O)C=CC3C2(C(=O)C4(C(C3)C=CC=CC=CC(=O)O)C(=O)C(OC4=O)CSCC(C(=O)O)NC(=O)C)C)OC(=O)C	2.5999999	42642318;42642426;45272230;45273081;101465278;139583854;139586702	COCONUT:(CNP0122344);KNApSAcK:(47295);Natural Products:(UNPD222457 UNPD44403 UNPD49116 UNPD220313);PubChem:(42642318 42642426 45272230 45273081 101465278 139583854 139586702);SuperNatural:(SN00322896 SN00376103);CHEBI:(66592);PubMed	3178610	688.24316	374.8675	3046_sirius_3134	3134
-9916	1	3	1	4	N/A	-434.8019467846184	0.1512562814070352	31.06240123486843	C26H34N2O16	[M + K]+	DYFLXRJSODBNCV	InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)	null	C1=CC=C2C(=C1)C(C(=O)N2C3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)NC(CC(=O)O)C(=O)O	-4.9000001	126961087;126961088	Plantcyc:(CPD-9603);PubChem:(126961087 126961088);Biocyc:(CPD-9603);PubChem class - bio and metabolites	16910338	669.15158	193.35	773_sirius_793	793
-9917	1	1	1	1	N/A	-518.148282971593	0.9999999999999999	113.3736449126874	C28H40O15	[M + H3N + H]+	FLVLFJQOHKWOAZ	InChI=1S/C28H40O15/c1-5-12-13(7-19(30)41-17-6-14-15(11(17)2)9-39-26(36)20(14)25(35)38-4)16(24(34)37-3)10-40-27(12)43-28-23(33)22(32)21(31)18(8-29)42-28/h5,10-15,17-18,20-23,26-29,31-33,36H,1,6-9H2,2-4H3	null	CC1C(CC2C1COC(C2C(=O)OC)O)OC(=O)CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C	-0.200000003	100989554	COCONUT:(CNP0251368);Natural Products:(UNPD100114);PubChem:(100989554);SuperNatural:(SN00263908)	3178498	634.27144	344.3025	2674_sirius_2753	2753
-9918	1	2	1	6	N/A	-442.7484404214249	0.13266331658291458	36.731571970364094	C18H28N4O6P2	[M + H]+	ADUFPBCBTUMBJD	InChI=1S/C18H28N4O6P2/c23-29(19-5-6-19,21-9-13-25-14-10-21)27-17-1-2-18(4-3-17)28-30(24,20-7-8-20)22-11-15-26-16-12-22/h1-4H,5-16H2	(1-Aziridinyl)morpholinophosphinic acid p-phenylene ester	C1CN1P(=O)(N2CCOCC2)OC3=CC=C(C=C3)OP(=O)(N4CC4)N5CCOCC5	0.300000012	214765	MeSH:(214765);PubChem class - safety and toxic;PubChem:(214765)	67108870	459.15509	66.196875	290_sirius_298	298
-9919	1	4	1	2	N/A	-296.0321729017137	0.016582914572864323	4.35536533073522	C12H24N2O6P2	[M + K]+	GQXQNORVSDKRHM	InChI=1S/C12H24N2O6P2/c1-2-3-4-5-6-7-13-8-9-14(11-13)10-12(21(15,16)17)22(18,19)20/h8-9,11-12H,2-7,10H2,1H3,(H3-,15,16,17,18,19,20)/p+1	null	CCCCCCCN1C=C[N+](=C1)CC(P(=O)(O)O)P(=O)(O)O	-0.600000024	71624307;71624308;137349403	PubChem:(71624307 71624308 137349403);PubMed;PubChem class - bio and metabolites	16777282	393.07416	642.2125000000001	7321_sirius_7766	7766
-9920	1	1	1	1	N/A	-593.7885759863996	0.9999999999999999	55.42410988290347	C39H61N3O5	[M + H]+	OYRDLYBUXAHFGT	InChI=1S/C39H60N3O5/c1-3-5-7-10-28-13-14-31(36(44)22-28)11-8-6-9-12-34(38(45)46)35(43)15-17-39(47)25-30(19-29-16-18-41-37(40)23-29)20-32(39)24-33-21-27(4-2)26-42-33/h13-14,16,18,21,23,26,28,30-32,34-36,43-44,47H,3-12,15,17,19-20,22,24-25H2,1-2H3,(H2,40,41)(H,45,46)/q-1	null	CCCCCC1CC(C(C=C1)CCCCCC(C(CCC2(CC(CC2CC3=CC(=C[N-]3)CC)CC4=CC(=NC=C4)N)O)O)C(=O)O)O	0.0	""	COCONUT:(CNP0018259)	2097152	652.46895	947.8675000000001	11982_sirius_12870	12870
-9921	1	1	1	1	N/A	-460.25918645272844	0.9999999999999999	69.64129240382555	C18H18NO3	[M + H]+	UEWXYQMNUUVSGR	InChI=1S/C18H18NO3/c1-17(2)10-11(18(3,4)19(17)22)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-10H,1-4H3	2-((1-Oxyl-2,2,5,5-tetramethyl-3-pyrrolin-3-yl)methenyl)indane-1,3-dione	CC1(C=C(C(N1[O])(C)C)C=C2C(=O)C3=CC=CC=C3C2=O)C	2.29999995	130215	MeSH:(130215);PubChem:(130215);PubMed	70	297.13683	625.575	6958_sirius_7362	7362
-9922	1	1	1	1	N/A	-697.7895843617762	0.0	34.85300360175871	C19H30N8O10	[M + Na]+	AHPPOCBIBOPTKR	InChI=1S/C19H30N8O10/c1-22-4-10(30)23-7(5-28)16(34)24-8(6-29)17(35)26-11-12(31)13(32)18(37-14(11)15(21)33)27-3-2-9(20)25-19(27)36/h2-3,7-8,11-14,18,22,28-29,31-32H,4-6H2,1H3,(H2,21,33)(H,23,30)(H,24,34)(H,26,35)(H2,20,25,36)	6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-[[3-hydroxy-2-[[3-hydroxy-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]oxane-2-carboxamide	CNCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC1C(C(C(OC1C(=O)N)N2C=CC(=NC2=O)N)O)O	-6.69999981	426727;12832619;53298617;92260271;92260272	COCONUT:(CNP0102465);Natural Products:(UNPD51855);PubChem:(426727 12832619 53298617 92260271 92260272);SuperNatural:(SN00265167)	3178498	553.19751	366.36125000000004	2959_sirius_3047	3047
-9923	1	2	1	7	N/A	-340.6693809716871	0.28994974874371854	80.838068391623	C18H24N4O18	[M - H4O2 + H]+	XXCNIZQIQGOERO	InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(27)16(38-12(24)2-6-20(30)31)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2	null	C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O	-1.05125833	101663287	COCONUT:(CNP0127315);Natural Products:(UNPD95925);PubChem:(101663287);SuperNatural:(SN00384726)	3178498	549.09397	62.78453125	194_sirius_202	202
-9924	1	2	1	3	N/A	-270.58482618551994	0.03517587939698493	164.5479188543508	C28H55N7O7	[M + H]+	ZVEZCCWWYGDFFQ	InChI=1S/C28H55N7O7/c1-16(2)14-21(26(39)34-22(28(41)42)15-17(3)4)33-25(38)20(11-7-9-13-30)32-27(40)23(18(5)36)35-24(37)19(31)10-6-8-12-29/h16-23,36H,6-15,29-31H2,1-5H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)(H,41,42)	null	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N	-0.560182333	71296062;78225728	PubChem:(71296062 78225728);PubMed;PubChem class - bio and metabolites	16777282	602.42529	900.525	11251_sirius_12054	12054
-9925	1	1	1	2	N/A	-538.3793571417029	0.9999999999999999	109.35702319318099	C28H40O15	[M + H]+	FLVLFJQOHKWOAZ	InChI=1S/C28H40O15/c1-5-12-13(7-19(30)41-17-6-14-15(11(17)2)9-39-26(36)20(14)25(35)38-4)16(24(34)37-3)10-40-27(12)43-28-23(33)22(32)21(31)18(8-29)42-28/h5,10-15,17-18,20-23,26-29,31-33,36H,1,6-9H2,2-4H3	null	CC1C(CC2C1COC(C2C(=O)OC)O)OC(=O)CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C	-0.200000003	100989554	COCONUT:(CNP0251368);Natural Products:(UNPD100114);PubChem:(100989554);SuperNatural:(SN00263908)	3178498	617.24488	344.1775	2673_sirius_2752	2752
-9926	1	3	1	9	N/A	-217.187293532736	0.010552763819095479	54.45329416867517	C14H18O5S3	[M - H2O + H]+	UYONYIDFTVVHJA	InChI=1S/C14H18O5S3/c1-10-4-6-14(7-5-10)22(17,18)19-13(8-20-11(2)15)9-21-12(3)16/h4-7,13H,8-9H2,1-3H3	1,3-Dimercapto-2-propanol 1,3-diacetate 2-(p-toluenesulfonate)	CC1=CC=C(C=C1)S(=O)(=O)OC(CSC(=O)C)CSC(=O)C	2.5	55328	PubChem:(55328);PubChem class - safety and toxic	67108866	345.02994	366.0809375	2951_sirius_3036	3036
-9927	1	1	1	1	N/A	-792.6243776348435	0.9718592964824122	85.26561049159402	C34H48O17	[M + H3N + H]+	IGJZDFGUTCEARG	InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3	null	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O	-1.96431768	11320120;11479645	COCONUT:(CNP0182903);KNApSAcK:(35846);Natural Products:(UNPD132433 UNPD179675);PubChem:(11320120 11479645);SuperNatural:(SN00378837 SN00403178)	3178514	746.32356	364.28999999999996	2933_sirius_3018	3018