Datasets:

liuganghuggingface
/

moldata-opera_logp

ChemID stringlengths 6 6	CAS stringlengths 7 43	Original_SMILES stringlengths 2 249	preferred_name stringlengths 0 209	dsstox_substance_id stringlengths 0 56	dsstox_compound_id stringlengths 0 59	Canonical_QSARr stringlengths 2 167	InChI_Code_QSARr stringlengths 19 350	InChI Key_QSARr stringlengths 27 27	Salt_Solvent stringclasses 12 values	Salt_Solvent_ID stringclasses 11 values	MPID stringlengths 0 179	Kow Reference stringclasses 540 values	LogP stringlengths 3 19	Tr_1_Tst_0 stringclasses 1 value	source_sdf_record stringlengths 1 5	SMILES_original stringlengths 2 167	SMILES_canonical stringlengths 2 167	structure_key stringlengths 6 171	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 13.9k	observation_count int64 1 1
100003	50-03-3	CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C	Hydrocortisone acetate	DTXSID0048686	DTXCID0028612	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3	ALEXXDVDDISNDU-UHFFFAOYSA-N		0	4677	HANSCH,C ET AL. (1995)	2.19	1	3	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C"]	valid	opera_logp	opera_logp/LogP_QR.csv	3	1
100004	50-04-4	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	Cortisone acetate	DTXSID0022858	DTXCID502858	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3	ITRJWOMZKQRYTA-UHFFFAOYSA-N		0	4678\|363670	HANSCH,C ET AL. (1995)\|?	2.1	1	4	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C	["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C"]	valid	opera_logp	opera_logp/LogP_QR.csv	4	1
100008	50-12-4	CCC1(NC(=O)N(C)C1=O)c1ccccc1	Mephenytoin	DTXSID9023257	DTXCID003257	CCC1(NC(=O)N(C)C1=O)C1C=CC=CC=1	InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)	GMHKMTDVRCWUDX-UHFFFAOYSA-N		0	4682	SANGSTER (1994)	1.69	1	8	CCC1(NC(=O)N(C)C1=O)C1C=CC=CC=1	CCC1(c2ccccc2)NC(=O)N(C)C1=O	["CCC1(c2ccccc2)NC(=O)N(C)C1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	8	1
100012	50-23-7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	Hydrocortisone	DTXSID7020714	DTXCID10714	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3	JYGXADMDTFJGBT-UHFFFAOYSA-N		0	4686\|363784	HANSCH,C ET AL. (1995)\|?	1.61	1	12	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	["CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO"]	valid	opera_logp	opera_logp/LogP_QR.csv	12	1
100013	50-24-8	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	Prednisolone	DTXSID9021184	DTXCID301184	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3	OIGNJSKKLXVSLS-UHFFFAOYSA-N		0	4687\|363773	HANSCH,C ET AL. (1995)\|?	1.62	1	13	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO	["CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO"]	valid	opera_logp	opera_logp/LogP_QR.csv	13	1
100016	50-29-3	ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	p,p'-DDT\|Dichlorodiphenyltrichloroethane	DTXSID4020375	DTXCID20375	ClC(Cl)(Cl)C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H	YVGGHNCTFXOJCH-UHFFFAOYSA-N		0	4690\|363494	HANSCH,C ET AL. (1995)\|?	6.91	1	16	ClC(Cl)(Cl)C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1	Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1	["Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	16	1
100017	50-30-6	OC(=O)c1c(Cl)cccc1Cl	2,6-Dichlorobenzoic acid	DTXSID0024979	DTXCID904979	OC(=O)C1C(Cl)=CC=CC=1Cl	InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)	MRUDNSFOFOQZDA-UHFFFAOYSA-N		0	4691	HANSCH,C ET AL. (1995)	2.23	1	17	OC(=O)C1C(Cl)=CC=CC=1Cl	O=C(O)c1c(Cl)cccc1Cl	["O=C(O)c1c(Cl)cccc1Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	17	1
100038	50-86-2	CC(=O)Nc1ccc(c(O)c1)C(O)=O	4-Acetamidosalicylic acid	DTXSID90198167	DTXCID20120658	CC(=O)NC1C=CC(=C(O)C=1)C(O)=O	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)	YBTVSGCNBZPRBD-UHFFFAOYSA-N		0	4711	LAZNICEK,M ET AL. (1987)	1.62	1	37	CC(=O)NC1C=CC(=C(O)C=1)C(O)=O	CC(=O)Nc1ccc(C(=O)O)c(O)c1	["CC(=O)Nc1ccc(C(=O)O)c(O)c1"]	valid	opera_logp	opera_logp/LogP_QR.csv	37	1
100048	51-21-8	O=C1NC=C(F)C(=O)N1	5-Fluorouracil	DTXSID2020634	DTXCID40634	O=C1NC(=O)N=CC1F	InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)	XXJVAECJPJFQAQ-UHFFFAOYSA-N		0	4721	HANSCH,C ET AL. (1995)	-0.89	1	47	O=C1NC(=O)N=CC1F	O=C1N=CC(F)C(=O)N1	["O=C1N=CC(F)C(=O)N1"]	valid	opera_logp	opera_logp/LogP_QR.csv	47	1
100051	51-34-3	CN1[C@@H]2C[C@H](C[C@H]1[C@@H]1O[C@@H]12)OC(=O)[C@H](CO)c1ccccc1	Scopolamine	DTXSID6023573	DTXCID603573	CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3	STECJAGHUSJQJN-UHFFFAOYSA-N		0	4723	SANGSTER (1994)	0.98	1	49	CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12	["CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12"]	valid	opera_logp	opera_logp/LogP_QR.csv	49	1
100061	51-66-1	CC(=O)Nc1ccc(cc1)OC	N-(4-Methoxyphenyl)acetamide	DTXSID6026325	DTXCID806325	CC(=O)NC1C=CC(=CC=1)OC	InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)	XVAIDCNLVLTVFM-UHFFFAOYSA-N		0	4732	HANSCH,C ET AL. (1995)	1.03	1	58	CC(=O)NC1C=CC(=CC=1)OC	COc1ccc(NC(C)=O)cc1	["COc1ccc(NC(C)=O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	58	1
100066	52-21-1	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	Prednisolone acetate	DTXSID3023502	DTXCID103502	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3	LRJOMUJRLNCICJ-UHFFFAOYSA-N		0	4736\|363638	HANSCH,C ET AL. (1995)\|?	2.4	1	62	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C"]	valid	opera_logp	opera_logp/LogP_QR.csv	62	1
100067	52-24-4	S=P(N1CC1)(N1CC1)N1CC1	Thiotepa	DTXSID0021339	DTXCID201339	S=P(N1CC1)(N1CC1)N1CC1	InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2	FOCVUCIESVLUNU-UHFFFAOYSA-N		0	4737	HANSCH,C ET AL. (1995)	0.53	1	63	S=P(N1CC1)(N1CC1)N1CC1	S=P(N1CC1)(N1CC1)N1CC1	["S=P(N1CC1)(N1CC1)N1CC1"]	valid	opera_logp	opera_logp/LogP_QR.csv	63	1
100073	52-45-9	O=C1NC(=S)NC(=O)C21CCCCC2	2,4-Diazaspiro(5.5)undecane-1,5-dione, 3-thioxo-	DTXSID70199955	DTXCID30122446	O=C1NC(=S)NC(=O)C21CCCCC2	InChI=1S/C9H12N2O2S/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)	XIOUPQUYEUYPAW-UHFFFAOYSA-N		0	4742	PRANKERD,RJ & MCKEOWN,RH (1992)	1.78	1	68	O=C1NC(=S)NC(=O)C21CCCCC2	O=C1NC(=S)NC(=O)C12CCCCC2	["O=C1NC(=S)NC(=O)C12CCCCC2"]	valid	opera_logp	opera_logp/LogP_QR.csv	68	1
100079	52-86-8	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1	Haloperidol	DTXSID4034150	DTXCID2014150	OC1(CCN(CCCC(=O)C2C=CC(F)=CC=2)CC1)C1C=CC(Cl)=CC=1	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	LNEPOXFFQSENCJ-UHFFFAOYSA-N		0	4748\|363631	EL TAYAR,N ET AL. (1985)\|?	4.29	1	74	OC1(CCN(CCCC(=O)C2C=CC(F)=CC=2)CC1)C1C=CC(Cl)=CC=1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	["O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	74	1
100087	53-60-1	Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12	Promazine hydrochloride	DTXSID4046949	DTXCID2026949	CN(C)CCCN1C2=CC=CC=C2SC2C=CC=CC1=2	InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	Cl	170	4755	BROWN,DS & FLAGG,EW (1981)	2.94	1	81	CN(C)CCCN1C2=CC=CC=C2SC2C=CC=CC1=2	CN(C)CCCN1c2ccccc2Sc2ccccc21	["CN(C)CCCN1c2ccccc2Sc2ccccc21"]	valid	opera_logp	opera_logp/LogP_QR.csv	81	1
100088	53-70-3	c1c2c3ccccc3ccc2cc2c3ccccc3ccc21	Dibenz(a,h)anthracene	DTXSID9020409	DTXCID10409	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H	LHRCREOYAASXPZ-UHFFFAOYSA-N		0	4756\|363453	SANGSTER (1993)\|?	6.625	1	82	C1=C2C3=CC=CC=C3C=CC2=CC2=C3C=CC=CC3=CC=C21	c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12	["c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	82	1
100089	53-79-2	CN(C)c1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)OC)[C@H]1O	Puromycin	DTXSID8036788	DTXCID6016788	CN(C)C1=NC=NC2=C1N=CN2C1OC(CO)C(NC(=O)C(N)CC2C=CC(=CC=2)OC)C1O	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)	RXWNCPJZOCPEPQ-UHFFFAOYSA-N		0	4757	HANSCH,C ET AL. (1995)	0.03	1	83	CN(C)C1=NC=NC2=C1N=CN2C1OC(CO)C(NC(=O)C(N)CC2C=CC(=CC=2)OC)C1O	COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1	["COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	83	1
100097	NOCAS_870387	OCC1OC(C(O)C1O)N1N=CC(=O)NC1=O		DTXSID60870387	DTXCID50818112	OCC1OC(C(O)C1O)N1N=CC(=O)NC1=O	InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)	WYXSYVWAUAUWLD-UHFFFAOYSA-N		0	4765	HANSCH,C ET AL. (1995)	-2.14	1	91	OCC1OC(C(O)C1O)N1N=CC(=O)NC1=O	O=c1cnn(C2OC(CO)C(O)C2O)c(=O)[nH]1	["O=c1cnn(C2OC(CO)C(O)C2O)c(=O)[nH]1"]	valid	opera_logp	opera_logp/LogP_QR.csv	91	1
100102	54-80-8	CC(C)NCC(O)c1ccc2ccccc2c1	Pronethalol	DTXSID8021193	DTXCID201193	CC(C)NCC(O)C1C=CC2=CC=CC=C2C=1	InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3	HRSANNODOVBCST-UHFFFAOYSA-N		0	4770	SANGSTER (1993)	3.0	1	96	CC(C)NCC(O)C1C=CC2=CC=CC=C2C=1	CC(C)NCC(O)c1ccc2ccccc2c1	["CC(C)NCC(O)c1ccc2ccccc2c1"]	valid	opera_logp	opera_logp/LogP_QR.csv	96	1
100106	54-95-5	C1CCCC[n]2[n][n][n]c21	Pentylenetetrazol	DTXSID7041091	DTXCID5021091	C1CCCCN2N=NN=C21	InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2	CWRVKFFCRWGWCS-UHFFFAOYSA-N		0	4774	HANSCH,C ET AL. (1995)	0.14	1	100	C1CCCCN2N=NN=C21	C1CCc2nnnn2CC1	["C1CCc2nnnn2CC1"]	valid	opera_logp	opera_logp/LogP_QR.csv	100	1
100111	55-56-1	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	Chlorhexidine	DTXSID2033314	DTXCID0013314	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)	GHXZTYHSJHQHIJ-UHFFFAOYSA-N		0	4779	HANSCH,C ET AL. (1995); ionized pH 5	0.08	1	105	N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1	N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1	["N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	105	1
100112	55-63-0	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	Trinitroglycerin	DTXSID1021407	DTXCID701407	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2	SNIOPGDIGTZGOP-UHFFFAOYSA-N		0	4780	HANSCH,C ET AL. (1995)	1.62	1	106	[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O	O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]	["O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]"]	valid	opera_logp	opera_logp/LogP_QR.csv	106	1
100128	56-57-5	[O-][n+]1ccc(c2ccccc12)[N+]([O-])=O	4-Nitroquinoline-1-oxide	DTXSID5025780	DTXCID305780	[O-][N+]1=CC=C(C2=CC=CC=C12)[N+]([O-])=O	InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H	YHQDZJICGQWFHK-UHFFFAOYSA-N		0	4796	HANSCH,C ET AL. (1995)	1.09	1	122	[O-][N+]1=CC=C(C2=CC=CC=C12)[N+]([O-])=O	O=[N+]([O-])c1cc[n+]([O-])c2ccccc12	["O=[N+]([O-])c1cc[n+]([O-])c2ccccc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	122	1
100133	56-85-9	NC(=O)CC[C@H](N)C(O)=O	L-Glutamine	DTXSID1023100	DTXCID503100	NC(=O)CCC(N)C(O)=O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)	ZDXPYRJPNDTMRX-UHFFFAOYSA-N		0	4801	CHMELIK,J ET AL. (1991)	-3.64	1	127	NC(=O)CCC(N)C(O)=O	NC(=O)CCC(N)C(=O)O	["NC(=O)CCC(N)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	127	1
100137	56-91-7	NCc1ccc(cc1)C(O)=O	4-Aminomethylbenzoic acid	DTXSID20204568	DTXCID50127059	NCC1=CC=C(C=C1)C(O)=O	InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)	QCTBMLYLENLHLA-UHFFFAOYSA-N		0	4805	DA,YZ ET AL. (1992)	1.03	1	131	NCC1=CC=C(C=C1)C(O)=O	NCc1ccc(C(=O)O)cc1	["NCc1ccc(C(=O)O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	131	1
100139	57-10-3	CCCCCCCCCCCCCCCC(O)=O	Hexadecanoic acid	DTXSID2021602	DTXCID101602	CCCCCCCCCCCCCCCC(O)=O	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)	IPCSVZSSVZVIGE-UHFFFAOYSA-N		0	4807	SANGSTER (1993)	7.17	1	133	CCCCCCCCCCCCCCCC(O)=O	CCCCCCCCCCCCCCCC(=O)O	["CCCCCCCCCCCCCCCC(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	133	1
100142	57-15-8	CC(C)(O)C(Cl)(Cl)Cl	1,1,1-Trichloro-2-methyl-2-propanol	DTXSID1041217	DTXCID9021217	CC(C)(O)C(Cl)(Cl)Cl	InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3	OSASVXMJTNOKOY-UHFFFAOYSA-N		0	4810	HANSCH,C ET AL. (1995)	2.03	1	136	CC(C)(O)C(Cl)(Cl)Cl	CC(C)(O)C(Cl)(Cl)Cl	["CC(C)(O)C(Cl)(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	136	1
100144	57-24-9	O=C1C[C@@H]2OCC=C3C[N@@]4CC[C@]56[C@H]([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61	Strychnine	DTXSID6023600	DTXCID503600	O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2	QMGVPVSNSZLJIA-UHFFFAOYSA-N		0	4811	HANSCH,C ET AL. (1995)	1.93	1	137	O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46	["O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46"]	valid	opera_logp	opera_logp/LogP_QR.csv	137	1
100147	57-42-1	CCOC(=O)C1(CCN(C)CC1)c1ccccc1	Meperidine	DTXSID9023253	DTXCID403253	CCOC(=O)C1(CCN(C)CC1)C1C=CC=CC=1	InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3	XADCESSVHJOZHK-UHFFFAOYSA-N		0	4814	SANGSTER (1994)	2.72	1	140	CCOC(=O)C1(CCN(C)CC1)C1C=CC=CC=1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	["CCOC(=O)C1(c2ccccc2)CCN(C)CC1"]	valid	opera_logp	opera_logp/LogP_QR.csv	140	1
100148	57-43-2	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	Amobarbital	DTXSID9020081	DTXCID0081	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)	VIROVYVQCGLCII-UHFFFAOYSA-N		0	4815	HANSCH,C ET AL. (1995)	2.07	1	141	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	["CCC1(CCC(C)C)C(=O)NC(=O)NC1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	141	1
100154	57-62-5	C[C@]1(O)[C@H]2C[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1c(Cl)ccc2O)N(C)C	Chlortetracycline	DTXSID9022811	DTXCID502811	CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2=C1C(Cl)=CC=C2O)N(C)C	InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)	RNPLSXLZRGPQCU-UHFFFAOYSA-N		0	4821	SANGSTER (1993)	-0.62	1	147	CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2=C1C(Cl)=CC=C2O)N(C)C	CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12	["CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12"]	valid	opera_logp	opera_logp/LogP_QR.csv	147	1
100156	57-66-9	CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O	Probenecid	DTXSID9021188	DTXCID901188	CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O	InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)	DBABZHXKTCFAPX-UHFFFAOYSA-N		0	4823	HANSCH,C ET AL. (1995)	3.21	1	149	CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	["CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	149	1
100169	58-22-0	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	Testosterone	DTXSID8022371	DTXCID302371	CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3	MUMGGOZAMZWBJJ-UHFFFAOYSA-N		0	4836\|363667	HANSCH,C ET AL. (1995)\|?	3.32	1	162	CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2O	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12	["CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12"]	valid	opera_logp	opera_logp/LogP_QR.csv	162	1
100183	58-90-2	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	2,3,4,6-Tetrachlorophenol	DTXSID9021716	DTXCID201716	OC1C(Cl)=CC(Cl)=C(Cl)C=1Cl	InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H	VGVRPFIJEJYOFN-UHFFFAOYSA-N		0	4848	HANSCH,C ET AL. (1995)	4.45	1	174	OC1C(Cl)=CC(Cl)=C(Cl)C=1Cl	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	["Oc1c(Cl)cc(Cl)c(Cl)c1Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	174	1
100184	58-93-5	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	Hydrochlorothiazide	DTXSID2020713	DTXCID80713	NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O	InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)	JZUFKLXOESDKRF-UHFFFAOYSA-N		0	4849	HANSCH,C ET AL. (1995)	-0.07	1	175	NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	["NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	175	1
100187	59-05-2	CN(Cc1c[n]c2[n]c(N)[n]c(N)c2[n]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Methotrexate	DTXSID4020822	DTXCID80822	CN(CC1C=NC2N=C(N)N=C(N)C=2N=1)C1C=CC(=CC=1)C(=O)NC(CCC(O)=O)C(O)=O	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)	FBOZXECLQNJBKD-UHFFFAOYSA-N		0	4852	HANSCH,C ET AL. (1995)	-1.85	1	178	CN(CC1C=NC2N=C(N)N=C(N)C=2N=1)C1C=CC(=CC=1)C(=O)NC(CCC(O)=O)C(O)=O	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	["CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	178	1
100193	59-42-7	CNC[C@H](O)c1cc(O)ccc1	Phenylephrine	DTXSID9023465	DTXCID903465	CNCC(O)C1C=C(O)C=CC=1	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3	SONNWYBIRXJNDC-UHFFFAOYSA-N		0	4858	HANSCH,C ET AL. (1995)	-0.31	1	184	CNCC(O)C1C=C(O)C=CC=1	CNCC(O)c1cccc(O)c1	["CNCC(O)c1cccc(O)c1"]	valid	opera_logp	opera_logp/LogP_QR.csv	184	1
100194	59-46-1	CCN(CCOC(=O)c1ccc(N)cc1)CC	Procaine	DTXSID7045021	DTXCID5025021	CCN(CCOC(=O)C1C=CC(N)=CC=1)CC	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3	MFDFERRIHVXMIY-UHFFFAOYSA-N		0	4859	AVDEEF,A (1997)	2.14	1	185	CCN(CCOC(=O)C1C=CC(N)=CC=1)CC	CCN(CC)CCOC(=O)c1ccc(N)cc1	["CCN(CC)CCOC(=O)c1ccc(N)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	185	1
100196	59-48-3	O=C1Cc2ccccc2N1	1,3-Dihydro-2H-indol-2-one	DTXSID80870389	DTXCID70818114	O=C1CC2=CC=CC=C2N1	InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)	JYGFTBXVXVMTGB-UHFFFAOYSA-N		0	4861	HANSCH,C ET AL. (1995)	1.16	1	187	O=C1CC2=CC=CC=C2N1	O=C1Cc2ccccc2N1	["O=C1Cc2ccccc2N1"]	valid	opera_logp	opera_logp/LogP_QR.csv	187	1
100198	59-50-7	Cc1cc(O)ccc1Cl	4-Chloro-3-methylphenol	DTXSID4021717	DTXCID601717	CC1C=C(O)C=CC=1Cl	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3	CFKMVGJGLGKFKI-UHFFFAOYSA-N		0	4863	HANSCH,C ET AL. (1995)	3.1	1	189	CC1C=C(O)C=CC=1Cl	Cc1cc(O)ccc1Cl	["Cc1cc(O)ccc1Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	189	1
100213	60-29-7	CCOCC	Diethyl ether	DTXSID3021720	DTXCID101720	CCOCC	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	RTZKZFJDLAIYFH-UHFFFAOYSA-N		0	4878\|364080	HANSCH,C ET AL. (1995)\|?	0.89	1	204	CCOCC	CCOCC	["CCOCC"]	valid	opera_logp	opera_logp/LogP_QR.csv	204	1
100217	60-35-5	CC(N)=O	Acetamide	DTXSID7020005	DTXCID505	CC(N)=O	InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	DLFVBJFMPXGRIB-UHFFFAOYSA-N		0	4882\|364131	HANSCH,C ET AL. (1995)\|?	-1.175	1	208	CC(N)=O	CC(N)=O	["CC(N)=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	208	1
100219	60-54-8	C[C@]1(O)[C@H]2C[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1cccc2O)N(C)C	Tetracycline	DTXSID7023645	DTXCID703645	CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2C1=CC=CC=2O)N(C)C	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)	MUHBBHLZPHKTTR-UHFFFAOYSA-N		0	4884	HANSCH,C ET AL. (1995)	-1.3	1	210	CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2C1=CC=CC=2O)N(C)C	CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12	["CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12"]	valid	opera_logp	opera_logp/LogP_QR.csv	210	1
100233	61-72-3	Cc1o[n]c(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O)-c1ccccc1Cl	Cloxacillin	DTXSID5022853	DTXCID502853	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl	InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)	LQOLIRLGBULYKD-UHFFFAOYSA-N		0	4897	SANGSTER (1994)	2.48	1	223	CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl	Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O	["Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	223	1
100242	62-44-2	CC(=O)Nc1ccc(cc1)OCC	Phenacetin	DTXSID1021116	DTXCID001116	CC(=O)NC1C=CC(=CC=1)OCC	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)	CPJSUEIXXCENMM-UHFFFAOYSA-N		0	4903\|363867	NAKAGAWA,Y ET AL. (1992)\|?	1.58	1	229	CC(=O)NC1C=CC(=CC=1)OCC	CCOc1ccc(NC(C)=O)cc1	["CCOc1ccc(NC(C)=O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	229	1
100246	62-67-9	C=CCN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O	Nalorphine	DTXSID3023348	DTXCID303348	C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O	InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2	UIQMVEYFGZJHCZ-UHFFFAOYSA-N		0	4907	HANSCH,C ET AL. (1995)	1.86	1	233	C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O	C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5	["C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5"]	valid	opera_logp	opera_logp/LogP_QR.csv	233	1
100248	62-75-9	CN(C)N=O	N-Nitrosodimethylamine	DTXSID7021029	DTXCID301029	CN(C)N=O	InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3	UMFJAHHVKNCGLG-UHFFFAOYSA-N		0	4909	HANSCH,C ET AL. (1995)	-0.57	1	235	CN(C)N=O	CN(C)N=O	["CN(C)N=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	235	1
100249	63-05-8	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2=O	4-Androstene-3,17-dione	DTXSID8024523	DTXCID204523	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3	AEMFNILZOJDQLW-UHFFFAOYSA-N		0	4910	HANSCH,C ET AL. (1995)	2.75	1	236	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2=O	CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O	["CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	236	1
100251	63-68-3	CSCC[C@H](N)C(O)=O	L-Methionine	DTXSID5040548	DTXCID3020548	CSCCC(N)C(O)=O	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	FFEARJCKVFRZRR-UHFFFAOYSA-N		0	4912	HANSCH,C ET AL. (1995)	-1.87	1	238	CSCCC(N)C(O)=O	CSCCC(N)C(=O)O	["CSCCC(N)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	238	1
100252	63-74-1	Nc1ccc(cc1)S(N)(=O)=O	Sulfanilamide	DTXSID4023622	DTXCID903622	NC1C=CC(=CC=1)S(N)(=O)=O	InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)	FDDDEECHVMSUSB-UHFFFAOYSA-N		0	4913	HANSCH,C ET AL. (1995)	-0.62	1	239	NC1C=CC(=CC=1)S(N)(=O)=O	Nc1ccc(S(N)(=O)=O)cc1	["Nc1ccc(S(N)(=O)=O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	239	1
100269	64-86-8	CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C21	Colchicine	DTXSID5024845	DTXCID204845	CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)	IAKHMKGGTNLKSZ-UHFFFAOYSA-N		0	4930	HANSCH,C ET AL. (1995)	1.3	1	255	CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2	["COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2"]	valid	opera_logp	opera_logp/LogP_QR.csv	255	1
100272	26524-60-7	NC1C=CN([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(=O)N=1	L-Cytidine	DTXSID40276262	DTXCID10227584	NC1C=CN(C2OC(CO)C(O)C2O)C(=O)N=1	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)	UHDGCWIWMRVCDJ-UHFFFAOYSA-N		0	4933	HANSCH,C ET AL. (1995)	-2.51	1	258	NC1C=CN(C2OC(CO)C(O)C2O)C(=O)N=1	Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1	["Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1"]	valid	opera_logp	opera_logp/LogP_QR.csv	258	1
100273	65-49-6	Nc1cc(O)c(cc1)C(O)=O	Aminosalicylic acid	DTXSID2022591	DTXCID302591	NC1C=C(O)C(=CC=1)C(O)=O	InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)	WUBBRNOQWQTFEX-UHFFFAOYSA-N		0	4934	SANGSTER (1994)	0.89	1	259	NC1C=C(O)C(=CC=1)C(O)=O	Nc1ccc(C(=O)O)c(O)c1	["Nc1ccc(C(=O)O)c(O)c1"]	valid	opera_logp	opera_logp/LogP_QR.csv	259	1
100277	66-22-8	O=C1C=CNC(=O)N1	Uracil	DTXSID4021424	DTXCID101424	O=C1NC(=O)CC=N1	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h2H,1H2,(H,6,7,8)	SGLPRIIINMCHCW-UHFFFAOYSA-N		0	4938	HANSCH,C ET AL. (1995)	-1.07	1	263	O=C1NC(=O)CC=N1	O=C1CC=NC(=O)N1	["O=C1CC=NC(=O)N1"]	valid	opera_logp	opera_logp/LogP_QR.csv	263	1
100284	66-81-9	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1	Cycloheximide	DTXSID6024882	DTXCID204882	CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)	YPHMISFOHDHNIV-UHFFFAOYSA-N		0	4944	HANSCH,C ET AL. (1995)	0.55	1	269	CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1	["CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1"]	valid	opera_logp	opera_logp/LogP_QR.csv	269	1
100287	67-45-8	[O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1	Furazolidone	DTXSID4041997	DTXCID60809632	[O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1	InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2	PLHJDBGFXBMTGZ-UHFFFAOYSA-N		0	4947	DEBNATH,AK ET AL. (1991)	-0.04	1	272	[O-][N+](=O)C1=CC=C(C=NN2CCOC2=O)O1	O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1	["O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1"]	valid	opera_logp	opera_logp/LogP_QR.csv	272	1
100293	67-66-3	ClC(Cl)Cl	Chloroform	DTXSID1020306	DTXCID10306	ClC(Cl)Cl	InChI=1S/CHCl3/c2-1(3)4/h1H	HEDRZPFGACZZDS-UHFFFAOYSA-N		0	4953\|363998	HANSCH,C ET AL. (1995)\|?	1.97	1	278	ClC(Cl)Cl	ClC(Cl)Cl	["ClC(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	278	1
100303	68-26-8	CC1CCCC(C)(C)C=1/C=C/C(/C)=C/C=C/C(/C)=C/CO	Retinol	DTXSID3023556	DTXCID203556	CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3	FPIPGXGPPPQFEQ-UHFFFAOYSA-N		0	4962	BIOBYTE (1995)	5.68	1	287	CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CCO	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO	["CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO"]	valid	opera_logp	opera_logp/LogP_QR.csv	287	1
100306	68-76-8	O=C1C(=CC(=O)C(=C1N1CC1)N1CC1)N1CC1	Triaziquone	DTXSID1021370	DTXCID801370	O=C1C(=CC(=O)C(=C1N1CC1)N1CC1)N1CC1	InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2	PXSOHRWMIRDKMP-UHFFFAOYSA-N		0	4965	HANSCH,C ET AL. (1995)	-0.13	1	290	O=C1C(=CC(=O)C(=C1N1CC1)N1CC1)N1CC1	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	["O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1"]	valid	opera_logp	opera_logp/LogP_QR.csv	290	1
100311	69-53-4	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	Ampicillin	DTXSID4022602	DTXCID202602	CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)	AVKUERGKIZMTKX-UHFFFAOYSA-N		0	4969	SANGSTER (1994)	1.35	1	294	CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O	CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O	["CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	294	1
100313	69-72-7	Oc1ccccc1C(O)=O	Salicylic acid	DTXSID7026368	DTXCID206368	OC1C=CC=CC=1C(O)=O	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)	YGSDEFSMJLZEOE-UHFFFAOYSA-N		0	4971	HANSCH,C ET AL. (1995)	2.26	1	295	OC1C=CC=CC=1C(O)=O	O=C(O)c1ccccc1O	["O=C(O)c1ccccc1O"]	valid	opera_logp	opera_logp/LogP_QR.csv	295	1
100321	3130-87-8	NC(=O)CC(N)C(O)=O	DL-Asparagine	DTXSID30859927	DTXCID90197276	NC(=O)CC(N)C(O)=O	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)	DCXYFEDJOCDNAF-UHFFFAOYSA-N		0	4979	CHMELIK,J ET AL. (1991)	-3.82	1	303	NC(=O)CC(N)C(O)=O	NC(=O)CC(N)C(=O)O	["NC(=O)CC(N)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	303	1
100324	71-00-1	N[C@@H](Cc1c[n]c[nH]1)C(O)=O	Histidine	DTXSID9023126	DTXCID503126	NC(CC1=CN=CN1)C(O)=O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)	HNDVDQJCIGZPNO-UHFFFAOYSA-N		0	4982	CHMELIK,J ET AL. (1991)	-3.32	1	306	NC(CC1=CN=CN1)C(O)=O	NC(Cc1cnc[nH]1)C(=O)O	["NC(Cc1cnc[nH]1)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	306	1
100327	71-33-0	O=C1NC=NC(=O)N1	5-Azauracil	DTXSID00221218	DTXCID00143709	O=C1NC=NC(=O)N1	InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)	GEWRKGDRYZIFNP-UHFFFAOYSA-N		0	4985	HANSCH,C ET AL. (1995)	-1.87	1	309	O=C1NC=NC(=O)N1	O=c1nc[nH]c(=O)[nH]1	["O=c1nc[nH]c(=O)[nH]1"]	valid	opera_logp	opera_logp/LogP_QR.csv	309	1
100334	72-14-0	Nc1ccc(cc1)S(=O)(=O)Nc1[n]cc[s]1	Sulfathiazole	DTXSID8026068	DTXCID606068	NC1C=CC(=CC=1)S(=O)(=O)NC1=NC=CS1	InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)	JNMRHUJNCSQMMB-UHFFFAOYSA-N		0	4991	HANSCH,C ET AL. (1995)	0.05	1	315	NC1C=CC(=CC=1)S(=O)(=O)NC1=NC=CS1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	["Nc1ccc(S(=O)(=O)Nc2nccs2)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	315	1
100343	73-24-5	Nc1[n]c[n]c2[nH]c[n]c21	Adenine	DTXSID6022557	DTXCID502557	NC1=NC=NC2NC=NC=21	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	GFFGJBXGBJISGV-UHFFFAOYSA-N		0	5000\|363854	HANSCH,C ET AL. (1995)\|?	-0.09	1	322	NC1=NC=NC2NC=NC=21	Nc1ncnc2[nH]cnc12	["Nc1ncnc2[nH]cnc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	322	1
100361	74-98-6	CCC	Propane	DTXSID5026386	DTXCID006386	CCC	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	ATUOYWHBWRKTHZ-UHFFFAOYSA-N		0	5017\|363808	HANSCH,C ET AL. (1995)\|?	2.36	1	339	CCC	CCC	["CCC"]	valid	opera_logp	opera_logp/LogP_QR.csv	339	1
100363	75-00-3	CCCl	Chloroethane	DTXSID1020302	DTXCID90302	CCCl	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	HRYZWHHZPQKTII-UHFFFAOYSA-N		0	5019\|364005	HANSCH,C ET AL. (1995)\|?	1.43	1	341	CCCl	CCCl	["CCCl"]	valid	opera_logp	opera_logp/LogP_QR.csv	341	1
100393	75-64-9	CC(C)(C)N	tert-Butylamine	DTXSID5024681	DTXCID404681	CC(C)(C)N	InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3	YBRBMKDOPFTVDT-UHFFFAOYSA-N		0	5049	HANSCH,C ET AL. (1995)	0.4	1	371	CC(C)(C)N	CC(C)(C)N	["CC(C)(C)N"]	valid	opera_logp	opera_logp/LogP_QR.csv	371	1
100396	75-71-8	FC(F)(Cl)Cl	Dichlorodifluoromethane	DTXSID6020436	DTXCID80436	FC(F)(Cl)Cl	InChI=1S/CCl2F2/c2-1(3,4)5	PXBRQCKWGAHEHS-UHFFFAOYSA-N		0	5052\|363909	HANSCH,C ET AL. (1995)\|?	2.16	1	374	FC(F)(Cl)Cl	FC(F)(Cl)Cl	["FC(F)(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	374	1
100402	75-83-2	CCC(C)(C)C	2,2-Dimethylbutane	DTXSID4025111	DTXCID405111	CCC(C)(C)C	InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3	HNRMPXKDFBEGFZ-UHFFFAOYSA-N		0	5057\|363723	HANSCH,C ET AL. (1995)\|?	3.82	1	379	CCC(C)(C)C	CCC(C)(C)C	["CCC(C)(C)C"]	valid	opera_logp	opera_logp/LogP_QR.csv	379	1
100411	76-03-9	OC(=O)C(Cl)(Cl)Cl	Trichloroacetic acid	DTXSID1021378	DTXCID001378	OC(=O)C(Cl)(Cl)Cl	InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)	YNJBWRMUSHSURL-UHFFFAOYSA-N		0	5066	HANSCH,C ET AL. (1995)	1.33	1	388	OC(=O)C(Cl)(Cl)Cl	O=C(O)C(Cl)(Cl)Cl	["O=C(O)C(Cl)(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	388	1
100413	76-13-1	FC(F)(Cl)C(F)(Cl)Cl	1,1,2-Trichloro-1,2,2-trifluoroethane	DTXSID6021377	DTXCID601377	FC(F)(Cl)C(F)(Cl)Cl	InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8	AJDIZQLSFPQPEY-UHFFFAOYSA-N		0	5068\|356717\|363788	HANSCH,C ET AL. (1995)\|?	3.1599999999999997	1	390	FC(F)(Cl)C(F)(Cl)Cl	FC(F)(Cl)C(F)(Cl)Cl	["FC(F)(Cl)C(F)(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	390	1
100419	76-41-5	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O	Oxymorphone	DTXSID5023409	DTXCID703409	CN1CCC23C4OC5C2=C(CC1C3(O)CCC4=O)C=CC=5O	InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3	UQCNKQCJZOAFTQ-UHFFFAOYSA-N		0	5074	HANSCH,C ET AL. (1995)	0.83	1	396	CN1CCC23C4OC5C2=C(CC1C3(O)CCC4=O)C=CC=5O	CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5	["CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5"]	valid	opera_logp	opera_logp/LogP_QR.csv	396	1
100421	76-44-8	ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl	Heptachlor	DTXSID3020679	DTXCID70679	ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl	InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H	FRCCEHPWNOQAEU-UHFFFAOYSA-N		0	5076\|363516	SIMPSON,CD ET AL. (1995)\|?	6.1	1	398	ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl	ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl	["ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	398	1
100428	76-83-5	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	Trityl chloride	DTXSID3052511	DTXCID7031084	ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H	JBWKIWSBJXDJDT-UHFFFAOYSA-N		0	5082	CHEMICALS INSPECTION AND TESTING INSTITU (1992)	5.25	1	404	ClC(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	["ClC(c1ccccc1)(c1ccccc1)c1ccccc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	404	1
100431	76-93-7	OC(=O)C(O)(c1ccccc1)c1ccccc1	Benzilic acid	DTXSID0058805	DTXCID9047837	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)	UKXSKSHDVLQNKG-UHFFFAOYSA-N		0	5084	HANSCH,C ET AL. (1995)	2.3	1	406	OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1	O=C(O)C(O)(c1ccccc1)c1ccccc1	["O=C(O)C(O)(c1ccccc1)c1ccccc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	406	1
100432	76-94-8	CC1(c2ccccc2)C(=O)NC(=O)NC1=O	Phenylmethylbarbituric acid	DTXSID00226900	DTXCID90149391	CC1(C2C=CC=CC=2)C(=O)NC(=O)NC1=O	InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)	LSAOZCAKUIANSQ-UHFFFAOYSA-N		0	5085	PRANKERD,RJ & MCKEOWN,RH (1992)	0.91	1	407	CC1(C2C=CC=CC=2)C(=O)NC(=O)NC1=O	CC1(c2ccccc2)C(=O)NC(=O)NC1=O	["CC1(c2ccccc2)C(=O)NC(=O)NC1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	407	1
100434	77-02-1	CC(C)C1(CC=C)C(=O)NC(=O)NC1=O	Aprobarbital	DTXSID8022616	DTXCID102616	CC(C)C1(CC=C)C(=O)NC(=O)NC1=O	InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)	UORJNBVJVRLXMQ-UHFFFAOYSA-N		0	5087	HANSCH,C ET AL. (1995)	1.15	1	409	CC(C)C1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	["C=CCC1(C(C)C)C(=O)NC(=O)NC1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	409	1
100441	77-27-0	CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O	Thiamylal	DTXSID3048441	DTXCID9028415	CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O	InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)	XLOMZPUITCYLMJ-UHFFFAOYSA-N		0	5094\|363734	HANSCH,C ET AL. (1995)\|?	3.23	1	416	CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O	C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O	["C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	416	1
100443	77-30-5	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	Hexethal	DTXSID30227809	DTXCID30150300	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)	PSTVHRSUNBSVIJ-UHFFFAOYSA-N		0	5096	HANSCH,C ET AL. (1995)	2.46	1	418	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	["CCCCCCC1(CC)C(=O)NC(=O)NC1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	418	1
100452	77-92-9	OC(=O)C(O)(CC(O)=O)CC(O)=O	Citric acid	DTXSID3020332	DTXCID50332	OC(=O)C(O)(CC(O)=O)CC(O)=O	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)	KRKNYBCHXYNGOX-UHFFFAOYSA-N		0	5104	AVDEEF,A (1997)	-1.64	1	426	OC(=O)C(O)(CC(O)=O)CC(O)=O	O=C(O)CC(O)(CC(=O)O)C(=O)O	["O=C(O)CC(O)(CC(=O)O)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	426	1
100453	77-99-6	CCC(CO)(CO)CO	2-Ethyl-2-(hydroxymethyl)-1,3-propanediol	DTXSID2026448	DTXCID806448	CCC(CO)(CO)CO	InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3	ZJCCRDAZUWHFQH-UHFFFAOYSA-N		0	5105	TSCATS	-1.48	1	427	CCC(CO)(CO)CO	CCC(CO)(CO)CO	["CCC(CO)(CO)CO"]	valid	opera_logp	opera_logp/LogP_QR.csv	427	1
100457	78-40-0	CCOP(=O)(OCC)OCC	Triethyl phosphate	DTXSID8026228	DTXCID806228	CCOP(=O)(OCC)OCC	InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3	DQWPFSLDHJDLRL-UHFFFAOYSA-N		0	5108\|364099	HANSCH,C ET AL. (1995)\|?	0.8	1	430	CCOP(=O)(OCC)OCC	CCOP(=O)(OCC)OCC	["CCOP(=O)(OCC)OCC"]	valid	opera_logp	opera_logp/LogP_QR.csv	430	1
100466	78-82-0	CC(C)C#N	2-Methylpropanenitrile	DTXSID5026461	DTXCID606461	CC(C)C#N	InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3	LRDFRRGEGBBSRN-UHFFFAOYSA-N		0	5117	TANII,H & HASHIMOTO,K (1984)	0.46	1	439	CC(C)C#N	CC(C)C#N	["CC(C)C#N"]	valid	opera_logp	opera_logp/LogP_QR.csv	439	1
100473	78-97-7	CC(O)C#N	Lactonitrile	DTXSID6025432	DTXCID005432	CC(O)C#N	InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3	WOFDVDFSGLBFAC-UHFFFAOYSA-N		0	5124	TANII,H & HASHIMOTO,K (1985)	-0.94	1	446	CC(O)C#N	CC(O)C#N	["CC(O)C#N"]	valid	opera_logp	opera_logp/LogP_QR.csv	446	1
100478	79-07-2	NC(=O)CCl	Chloroacetamide	DTXSID9041570	DTXCID7021570	NC(=O)CCl	InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)	VXIVSQZSERGHQP-UHFFFAOYSA-N		0	5129\|364083	HANSCH,C ET AL. (1995)\|?	-0.53	1	451	NC(=O)CCl	NC(=O)CCl	["NC(=O)CCl"]	valid	opera_logp	opera_logp/LogP_QR.csv	451	1
100491	79-41-4	CC(=C)C(O)=O	Methacrylic acid	DTXSID3025542	DTXCID505542	CC(=C)C(O)=O	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)	CERQOIWHTDAKMF-UHFFFAOYSA-N		0	5142	HANSCH,C ET AL. (1995)	0.93	1	464	CC(=C)C(O)=O	C=C(C)C(=O)O	["C=C(C)C(=O)O"]	valid	opera_logp	opera_logp/LogP_QR.csv	464	1
100493	79-46-9	CC(C)[N+]([O-])=O	2-Nitropropane	DTXSID6020981	DTXCID80981	CC(C)[N+]([O-])=O	InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3	FGLBSLMDCBOPQK-UHFFFAOYSA-N		0	5144\|320051	CHEMICALS INSPECTION AND TESTING INSTITU (1992)\|?	1.1400000000000001	1	466	CC(C)[N+]([O-])=O	CC(C)[N+](=O)[O-]	["CC(C)[N+](=O)[O-]"]	valid	opera_logp	opera_logp/LogP_QR.csv	466	1
100496	80-05-7	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	Bisphenol A	DTXSID7020182	DTXCID30182	CC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3	IISBACLAFKSPIT-UHFFFAOYSA-N		0	5146	HANSCH,C ET AL. (1995)	3.32	1	468	CC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	["CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	468	1
100499	80-17-1	NNS(=O)(=O)c1ccccc1	Benzenesulfonyl hydrazide	DTXSID0052548	DTXCID1031121	NNS(=O)(=O)C1C=CC=CC=1	InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2	VJRITMATACIYAF-UHFFFAOYSA-N		0	5149	HANSCH,C ET AL. (1995)	-0.14	1	471	NNS(=O)(=O)C1C=CC=CC=1	NNS(=O)(=O)c1ccccc1	["NNS(=O)(=O)c1ccccc1"]	valid	opera_logp	opera_logp/LogP_QR.csv	471	1
100504	80-56-8\|7785-26-4\|7785-70-8	CC1=CCC2CC1C2(C)C\|CC1=CC[C@H]2C[C@@H]1C2(C)C\|CC1=CC[C@@H]2C[C@H]1C2(C)C	alpha-Pinene	DTXSID4026501\|DTXSID2029290\|DTXSID7041671	DTXCID006501\|DTXCID009290\|DTXCID5021671	CC1=CCC2CC1C2(C)C	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3	GRWFGVWFFZKLTI-UHFFFAOYSA-N		0	5154\|9645\|9646	LI,J & PERDUE,EM (1995)	4.83	1	476	CC1=CCC2CC1C2(C)C	CC1=CCC2CC1C2(C)C	["CC1=CCC2CC1C2(C)C"]	valid	opera_logp	opera_logp/LogP_QR.csv	476	1
100509	81-06-1	Nc1c2ccccc2ccc1S(O)(=O)=O	2-Naphthalenesulfonic acid, 1-amino-	DTXSID7058838	DTXCID0048185	NC1C(=CC=C2C=CC=CC2=1)S(O)(=O)=O	InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)	ONZWNZGVZFLMNZ-UHFFFAOYSA-N		0	5159	HANSCH,C ET AL. (1995)	-0.97	1	481	NC1C(=CC=C2C=CC=CC2=1)S(O)(=O)=O	Nc1c(S(=O)(=O)O)ccc2ccccc12	["Nc1c(S(=O)(=O)O)ccc2ccccc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	481	1
100524	82-68-8	[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	Pentachloronitrobenzene	DTXSID2021105	DTXCID301105	[O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl	InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9	LKPLKUMXSAEKID-UHFFFAOYSA-N		0	5174\|363542	SANGSTER (1994)\|?	4.64	1	496	[O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl	O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	["O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"]	valid	opera_logp	opera_logp/LogP_QR.csv	496	1
100533	83-42-1	Cc1c(Cl)cccc1[N+]([O-])=O	1-Chloro-2-methyl-3-nitrobenzene	DTXSID1041263	DTXCID9021263	CC1C(Cl)=CC=CC=1[N+]([O-])=O	InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3	XCSNRORTQRKCHB-UHFFFAOYSA-N		0	5183	DENEER,JW ET AL. (1987)	3.09	1	505	CC1C(Cl)=CC=CC=1[N+]([O-])=O	Cc1c(Cl)cccc1[N+](=O)[O-]	["Cc1c(Cl)cccc1[N+](=O)[O-]"]	valid	opera_logp	opera_logp/LogP_QR.csv	505	1
100541	83-88-5	Cc1cc2c(cc1C)N=C1C(=NC(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)CO	Riboflavin	DTXSID8021777	DTXCID401777	CC1=CC2=C(C=C1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)	AUNGANRZJHBGPY-UHFFFAOYSA-N		0	5190	HANSCH,C ET AL. (1995)	-1.46	1	512	CC1=CC2=C(C=C1C)N=C1C(=NC(=O)NC1=O)N2CC(O)C(O)C(O)CO	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C	["Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C"]	valid	opera_logp	opera_logp/LogP_QR.csv	512	1
100553	84-87-7	Oc1ccc(c2ccccc12)S(O)(=O)=O	1-Naphthalenesulfonic acid, 4-hydroxy-	DTXSID2058910	DTXCID6048385	OC1C=CC(=C2C=CC=CC=12)S(O)(=O)=O	InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)	HGWQOFDAUWCQDA-UHFFFAOYSA-N		0	5202	HANSCH,C ET AL. (1995)	-0.44	1	524	OC1C=CC(=C2C=CC=CC=12)S(O)(=O)=O	O=S(=O)(O)c1ccc(O)c2ccccc12	["O=S(=O)(O)c1ccc(O)c2ccccc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	524	1
100556	85-01-8	c1cc2ccccc2c2ccccc21	Phenanthrene	DTXSID6024254	DTXCID904254	C1=CC2C=CC=CC=2C2C=CC=CC=21	InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H	YNPNZTXNASCQKK-UHFFFAOYSA-N		0	5205\|363579	HANSCH,C ET AL. (1995)\|?	4.465	1	527	C1=CC2C=CC=CC=2C2C=CC=CC=21	c1ccc2c(c1)ccc1ccccc12	["c1ccc2c(c1)ccc1ccccc12"]	valid	opera_logp	opera_logp/LogP_QR.csv	527	1
100558	85-18-7	CN1C(=O)c2[nH]c(Cl)[n]c2N(C)C1=O	8-Chlorotheophylline	DTXSID5043764	DTXCID3023764	CN1C(=O)C2NC(Cl)=NC=2N(C)C1=O	InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)	RYIGNEOBDRVTHA-UHFFFAOYSA-N		0	5207	SANGSTER (1994); pH 7.4	-0.85	1	529	CN1C(=O)C2NC(Cl)=NC=2N(C)C1=O	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O	["Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O"]	valid	opera_logp	opera_logp/LogP_QR.csv	529	1

End of preview. Expand in Data Studio

OPERA LogP_QR observed endpoints

Explicitly selected observed endpoint columns from the original OPERA SDF distribution. Other source columns, including model predictions where present, remain metadata.

Processed copy of opera_logp from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.

Where the data comes from

Original data: https://github.com/kmansouri/OPERA
Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
Built on: US EPA curated data (PHYSPROP and others)

Data quality

Grade: care (rough; rules on the hub page).

info: experiment. Label origin from the source's tags.
warn: <0.1% unparseable. Rows RDKit cannot parse (kept in quarantine).
warn: 28% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
good: 13,947 labeled molecules. Median molecules with a label per task.
warn: split shares 5 structures. The source defines a split; shared structures between its parts leak information.

Tables

Config	Splits	Rows	Targets
`000_LogP_QR`	test, train	13,962	`LogP` (regression, not_verified)

data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.

Load

from torch_molecule.datasets import load_dataset
data = load_dataset("opera_logp")

from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-opera_logp", "000_LogP_QR")

Known issues

0 SDF records could not be decoded; original SDF retained.
Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
Retain Tr_1_Tst_0 and other source split fields; missing/sentinel values and endpoint units need application-specific checks.
Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/kmansouri/OPERA) for its terms before reuse.

Citation

Cite the original study and data source:

OPERA: models for predicting physicochemical properties and environmental fate endpoints

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Molecular Datasets

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Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated 1 day ago