AID
int64 587
594
| CID
int64 199
136M
| SMILES
large_stringlengths 10
273
| InChI
large_stringlengths 40
468
| InChIKey
large_stringlengths 27
27
| SMILES_sanitized
large_stringlengths 8
226
|
|---|---|---|---|---|---|
587
| 4,971
|
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C
|
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)
|
ZCFFYALKHPIRKJ-UHFFFAOYSA-N
|
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
|
587
| 13,399
|
C1=CC=C2C(=C1)C(=NN2)N
|
InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)
|
YDTDKKULPWTHRV-UHFFFAOYSA-N
|
Nc1n[nH]c2ccccc12
|
587
| 62,770
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl
|
InChI=1S/C27H29NO10.ClH/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;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
|
GUGHGUXZJWAIAS-QQYBVWGSSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
587
| 72,685
|
CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O
|
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
|
QFIIYGZAUXVPSZ-UHFFFAOYSA-N
|
CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)C1=Nc1c(C)cc(O)cc1O
|
587
| 278,672
|
C1CCC(CC1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O
|
InChI=1S/C26H24N2O5S/c29-25-19-8-4-5-9-20(19)26(30)24-22(28-17-10-12-18(13-11-17)34(31,32)33)15-14-21(23(24)25)27-16-6-2-1-3-7-16/h4-5,8-16,27-28H,1-3,6-7H2,(H,31,32,33)
|
PSWVJVFHPGZDQH-UHFFFAOYSA-N
|
O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21
|
587
| 428,781
|
CN(C)CCCNC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
|
InChI=1S/C19H20N2O4/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3
|
PCIUVTQUMJMKAU-UHFFFAOYSA-N
|
CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
|
587
| 443,939
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
|
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
|
MWWSFMDVAYGXBV-RUELKSSGSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
587
| 461,805
|
C1=CC=C2C(=C1)C(=O)C=C3C2=NC4=C(O3)C=CC(=C4)C[C@H](C(=O)O)N.[N+](=O)(O)[O-]
|
InChI=1S/C19H14N2O4.HNO3/c20-13(19(23)24)7-10-5-6-16-14(8-10)21-18-12-4-2-1-3-11(12)15(22)9-17(18)25-16;2-1(3)4/h1-6,8-9,13H,7,20H2,(H,23,24);(H,2,3,4)/t13-;/m1./s1
|
BNIGYSSWARYXFF-BTQNPOSSSA-N
|
N[C@H](Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O
|
587
| 649,468
|
C1=CC=C(C(=C1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O
|
InChI=1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25)
|
FOPDVSATCFBKCH-UHFFFAOYSA-N
|
O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21
|
587
| 652,631
|
COC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3CCC4=CC=CC=C4)N5CCC(CC5)O
|
InChI=1S/C25H28N6O3/c1-34-20-8-7-18-15-21(25(33)26-22(18)16-20)23(30-12-10-19(32)11-13-30)24-27-28-29-31(24)14-9-17-5-3-2-4-6-17/h2-8,15-16,19,23,32H,9-14H2,1H3,(H,26,33)
|
ANNBSFWLDYRPAN-UHFFFAOYSA-N
|
COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1
|
587
| 656,056
|
C1CC(CN(C1)C2=NC3=CC=CC=C3S2)C(=O)NC4=CC5=C(C=C4)OCO5
|
InChI=1S/C20H19N3O3S/c24-19(21-14-7-8-16-17(10-14)26-12-25-16)13-4-3-9-23(11-13)20-22-15-5-1-2-6-18(15)27-20/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,21,24)
|
RHVUWIIHNZIAMU-UHFFFAOYSA-N
|
O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
|
587
| 659,413
|
C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCC5=CC=CO5
|
InChI=1S/C19H12N2O3/c22-18-12-5-1-2-6-13(12)19-17-15(21-24-19)8-7-14(16(17)18)20-10-11-4-3-9-23-11/h1-9,20H,10H2
|
FIXGNCWNTHTYMQ-UHFFFAOYSA-N
|
O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
|
587
| 659,498
|
CC1=CC(C(C(N1)C2=CC=CC=C2)(C#N)C#N)(C#N)C#N
|
InChI=1S/C16H11N5/c1-12-7-15(8-17,9-18)16(10-19,11-20)14(21-12)13-5-3-2-4-6-13/h2-7,14,21H,1H3
|
FEGNGDZLEHJWID-UHFFFAOYSA-N
|
CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
|
587
| 660,442
|
CN1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC=CC=N4
|
InChI=1S/C15H16N4OS/c1-19-7-5-9-11(8-19)21-15-12(9)14(20)17-13(18-15)10-4-2-3-6-16-10/h2-4,6,13,18H,5,7-8H2,1H3,(H,17,20)
|
CMBLACABHYQMGR-UHFFFAOYSA-N
|
CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
|
587
| 663,844
|
C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCCCN5C=CN=C5
|
InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2
|
SIJFRVCYVJSYJY-UHFFFAOYSA-N
|
O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
|
587
| 870,979
|
C1CN(C2=CC=CC=C21)S(=O)(=O)CC3=CC=CC=C3
|
InChI=1S/C15H15NO2S/c17-19(18,12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9H,10-12H2
|
HEGWNXJQSXOTMK-UHFFFAOYSA-N
|
O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
|
587
| 1,247,498
|
CCOC1=CC=CC2=C1OC(=O)C(=C2)C(=O)N3CCC4=CC=CC=C43
|
InChI=1S/C20H17NO4/c1-2-24-17-9-5-7-14-12-15(20(23)25-18(14)17)19(22)21-11-10-13-6-3-4-8-16(13)21/h3-9,12H,2,10-11H2,1H3
|
MEXJSVZTOMCCFY-UHFFFAOYSA-N
|
CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12
|
587
| 1,258,835
|
COC(=O)C1=CC2=C(C=C1)NC3=C(S2)C(=O)CCC3
|
InChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,15H,2-4H2,1H3
|
BOMACXCNXXRYFX-UHFFFAOYSA-N
|
COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2
|
587
| 2,079,240
|
CC1=CC=C(O1)/C=C/C2=CC3=C(C(C2)(C)C)SC(=C3C#N)NC(=O)CSC4=NNC(=N4)N
|
InChI=1S/C22H22N6O2S2/c1-12-4-6-14(30-12)7-5-13-8-15-16(10-23)19(32-18(15)22(2,3)9-13)25-17(29)11-31-21-26-20(24)27-28-21/h4-8H,9,11H2,1-3H3,(H,25,29)(H3,24,26,27,28)/b7-5+
|
TYXRBQCLSBITKN-FNORWQNLSA-N
|
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
|
587
| 2,123,860
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C4N3C=CC=C4
|
InChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
|
IMYAUPGHULTHRI-UHFFFAOYSA-N
|
CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
|
587
| 2,306,089
|
CC\1(C2=CC=CC=C2N(/C1=C\P(=O)(N(C)C)N(C)C)C)C
|
InChI=1S/C16H26N3OP/c1-16(2)13-10-8-9-11-14(13)19(7)15(16)12-21(20,17(3)4)18(5)6/h8-12H,1-7H3/b15-12-
|
DTASYMNYAIJUBZ-QINSGFPZSA-N
|
CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21
|
587
| 2,368,170
|
CC\1(C2=CC=CC=C2N(/C1=C\C(=O)COC(=O)CN3N=C(N=N3)C4=CC=CC=C4)C)C
|
InChI=1S/C23H23N5O3/c1-23(2)18-11-7-8-12-19(18)27(3)20(23)13-17(29)15-31-21(30)14-28-25-22(24-26-28)16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13-
|
ZZNAEKUGXVDZFY-MOSHPQCFSA-N
|
CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
|
587
| 2,377,519
|
CC(C)(C)C(=O)/C(=C\1/N(C(=O)/C(=C/C2=CC=C(C=C2)N(C)C3=CC=CC=C3)/S1)CC4=CC=CO4)/C#N
|
InChI=1S/C29H27N3O3S/c1-29(2,3)26(33)24(18-30)28-32(19-23-11-8-16-35-23)27(34)25(36-28)17-20-12-14-22(15-13-20)31(4)21-9-6-5-7-10-21/h5-17H,19H2,1-4H3/b25-17-,28-24-
|
WGDJQJACRVASFG-OQOJFCMRSA-N
|
CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
|
587
| 2,999,671
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NC=CN3C
|
InChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21)
|
VMIMHZMKOSBELS-UHFFFAOYSA-N
|
CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
|
587
| 3,239,469
|
C1CN(CCC12OCCO2)C3=CC(=C4C5=C(C6=CC=CC=C6C4=O)ON=C35)NCCCC(=O)O
|
InChI=1S/C25H25N3O6/c29-19(30)6-3-9-26-17-14-18(28-10-7-25(8-11-28)32-12-13-33-25)22-21-20(17)23(31)15-4-1-2-5-16(15)24(21)34-27-22/h1-2,4-5,14,26H,3,6-13H2,(H,29,30)
|
BBPLHURIVUXONI-UHFFFAOYSA-N
|
O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3
|
587
| 3,246,581
|
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=N)C(=CC=C5)OC)O)(C(=O)C)O)N)O
|
InChI=1S/C27H30N2O9/c1-10-23(31)14(28)7-17(37-10)38-16-9-27(35,11(2)30)8-13-19(16)26(34)20-21(25(13)33)24(32)12-5-4-6-15(36-3)18(12)22(20)29/h4-6,10,14,16-17,23,29,31,33-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,23-,27+/m0/s1
|
BLLIIPIJZPKUEG-RUHBSJOASA-N
|
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
|
587
| 5,285,253
|
CC(C)N1C/C(=C\C2=CN=CC=C2)/C3=C(C1)C(C(=C(O3)N)C#N)C4=CN=CC=C4
|
InChI=1S/C23H23N5O/c1-15(2)28-13-18(9-16-5-3-7-26-11-16)22-20(14-28)21(17-6-4-8-27-12-17)19(10-24)23(25)29-22/h3-9,11-12,15,21H,13-14,25H2,1-2H3/b18-9+
|
ZJCHLIOEUWOQSJ-GIJQJNRQSA-N
|
CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1
|
587
| 5,309,506
|
CC1=CC2=C(C=C1)N(C(=C2C)C)CC(CN3CCOCC3)O.Cl
|
InChI=1S/C18H26N2O2.ClH/c1-13-4-5-18-17(10-13)14(2)15(3)20(18)12-16(21)11-19-6-8-22-9-7-19;/h4-5,10,16,21H,6-9,11-12H2,1-3H3;1H
|
LMZRBKOHMGYJIU-UHFFFAOYSA-N
|
Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1
|
587
| 6,419,892
|
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.O.O.O.[Na+].[Na+]
|
InChI=1S/C20H9Br2O5.Hg.2Na.4H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;;;4*1H2/q;;2*+1;;;;/p-2
|
FBIOKVUHDNAAPP-UHFFFAOYSA-L
|
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2[c]([Hg])c([O-])c(Br)cc12
|
587
| 6,602,956
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C(N3C4=CC=CC=C4C)C5=CN=CC=C5.Cl
|
InChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H
|
LVBIULKBRHXXAC-UHFFFAOYSA-N
|
CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21
|
587
| 6,604,182
|
CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2([C@@H]3[C@H]1[C@H]4CC[C@@]5([C@]4(CC3)C)CCC(=O)O5)C
|
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18+,19-,21-,22+,23-,24-/m0/s1
|
LXMSZDCAJNLERA-FZLMMPSQSA-N
|
CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]12
|
587
| 6,604,373
|
C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
|
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/t10-,14-,16+,17+,22+,27+/m0/s1
|
STQGQHZAVUOBTE-GVTUGOAOSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
587
| 6,604,382
|
C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
|
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17+,22+,27+/m0/s1
|
AOJJSUZBOXZQNB-PZFSKNLTSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
587
| 9,595,220
|
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N\O)/C)O)N)O
|
InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/b29-11-/t10-,14-,16-,17-,22-,27+/m0/s1
|
HUDHPOXZMUHYAB-VCCLUDJHSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
|
588
| 13,399
|
C1=CC=C2C(=C1)C(=NN2)N
|
InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)
|
YDTDKKULPWTHRV-UHFFFAOYSA-N
|
Nc1n[nH]c2ccccc12
|
588
| 62,770
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl
|
InChI=1S/C27H29NO10.ClH/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;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
|
GUGHGUXZJWAIAS-QQYBVWGSSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
588
| 72,685
|
CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O
|
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
|
QFIIYGZAUXVPSZ-UHFFFAOYSA-N
|
CC1=c2c(oc3cc(O)c(Nc4c(C)cc(O)cc4O)c(C)c23)=CC(=O)C1=Nc1c(C)cc(O)cc1O
|
588
| 151,582
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
|
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/t10-,15-,16+,17-,21+,26+/m0/s1
|
XDXDZDZNSLXDNA-LGVQOGFTSA-N
|
CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
|
588
| 428,781
|
CN(C)CCCNC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
|
InChI=1S/C19H20N2O4/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3
|
PCIUVTQUMJMKAU-UHFFFAOYSA-N
|
CN(C)CCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
|
588
| 443,939
|
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
|
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
|
MWWSFMDVAYGXBV-RUELKSSGSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
588
| 650,462
|
CN1C2=CC=CC3=C2C(=C(C1=O)NCCO)C4=CC=CC=C4C3=O
|
InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3
|
JHRNUMVGSNJFOB-UHFFFAOYSA-N
|
Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2
|
588
| 652,631
|
COC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3CCC4=CC=CC=C4)N5CCC(CC5)O
|
InChI=1S/C25H28N6O3/c1-34-20-8-7-18-15-21(25(33)26-22(18)16-20)23(30-12-10-19(32)11-13-30)24-27-28-29-31(24)14-9-17-5-3-2-4-6-17/h2-8,15-16,19,23,32H,9-14H2,1H3,(H,26,33)
|
ANNBSFWLDYRPAN-UHFFFAOYSA-N
|
COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1
|
588
| 659,413
|
C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCC5=CC=CO5
|
InChI=1S/C19H12N2O3/c22-18-12-5-1-2-6-13(12)19-17-15(21-24-19)8-7-14(16(17)18)20-10-11-4-3-9-23-11/h1-9,20H,10H2
|
FIXGNCWNTHTYMQ-UHFFFAOYSA-N
|
O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
|
588
| 659,498
|
CC1=CC(C(C(N1)C2=CC=CC=C2)(C#N)C#N)(C#N)C#N
|
InChI=1S/C16H11N5/c1-12-7-15(8-17,9-18)16(10-19,11-20)14(21-12)13-5-3-2-4-6-13/h2-7,14,21H,1H3
|
FEGNGDZLEHJWID-UHFFFAOYSA-N
|
CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
|
588
| 663,844
|
C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCCCN5C=CN=C5
|
InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2
|
SIJFRVCYVJSYJY-UHFFFAOYSA-N
|
O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
|
588
| 870,979
|
C1CN(C2=CC=CC=C21)S(=O)(=O)CC3=CC=CC=C3
|
InChI=1S/C15H15NO2S/c17-19(18,12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9H,10-12H2
|
HEGWNXJQSXOTMK-UHFFFAOYSA-N
|
O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
|
588
| 1,258,835
|
COC(=O)C1=CC2=C(C=C1)NC3=C(S2)C(=O)CCC3
|
InChI=1S/C14H13NO3S/c1-18-14(17)8-5-6-9-12(7-8)19-13-10(15-9)3-2-4-11(13)16/h5-7,15H,2-4H2,1H3
|
BOMACXCNXXRYFX-UHFFFAOYSA-N
|
COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2
|
588
| 2,079,240
|
CC1=CC=C(O1)/C=C/C2=CC3=C(C(C2)(C)C)SC(=C3C#N)NC(=O)CSC4=NNC(=N4)N
|
InChI=1S/C22H22N6O2S2/c1-12-4-6-14(30-12)7-5-13-8-15-16(10-23)19(32-18(15)22(2,3)9-13)25-17(29)11-31-21-26-20(24)27-28-21/h4-8H,9,11H2,1-3H3,(H,25,29)(H3,24,26,27,28)/b7-5+
|
TYXRBQCLSBITKN-FNORWQNLSA-N
|
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
|
588
| 2,123,860
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C4N3C=CC=C4
|
InChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
|
IMYAUPGHULTHRI-UHFFFAOYSA-N
|
CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
|
588
| 2,306,089
|
CC\1(C2=CC=CC=C2N(/C1=C\P(=O)(N(C)C)N(C)C)C)C
|
InChI=1S/C16H26N3OP/c1-16(2)13-10-8-9-11-14(13)19(7)15(16)12-21(20,17(3)4)18(5)6/h8-12H,1-7H3/b15-12-
|
DTASYMNYAIJUBZ-QINSGFPZSA-N
|
CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21
|
588
| 2,377,519
|
CC(C)(C)C(=O)/C(=C\1/N(C(=O)/C(=C/C2=CC=C(C=C2)N(C)C3=CC=CC=C3)/S1)CC4=CC=CO4)/C#N
|
InChI=1S/C29H27N3O3S/c1-29(2,3)26(33)24(18-30)28-32(19-23-11-8-16-35-23)27(34)25(36-28)17-20-12-14-22(15-13-20)31(4)21-9-6-5-7-10-21/h5-17H,19H2,1-4H3/b25-17-,28-24-
|
WGDJQJACRVASFG-OQOJFCMRSA-N
|
CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
|
588
| 2,906,351
|
CN1C(=O)C(C(=O)N(C1=O)C)CC2=CNC3=CC=CC=C32
|
InChI=1S/C15H15N3O3/c1-17-13(19)11(14(20)18(2)15(17)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,16H,7H2,1-2H3
|
AXYLTNPCAFBKLI-UHFFFAOYSA-N
|
CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O
|
588
| 2,999,671
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NC=CN3C
|
InChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21)
|
VMIMHZMKOSBELS-UHFFFAOYSA-N
|
CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
|
588
| 3,098,234
|
CCN1/C(=C\2/C(=O)N(C(=S)O2)CC)/C=CC3=CC=CC=C31
|
InChI=1S/C16H16N2O2S/c1-3-17-12-8-6-5-7-11(12)9-10-13(17)14-15(19)18(4-2)16(21)20-14/h5-10H,3-4H2,1-2H3/b14-13-
|
FYHWWYUCIGKACZ-YPKPFQOOSA-N
|
CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S
|
588
| 6,419,892
|
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.O.O.O.[Na+].[Na+]
|
InChI=1S/C20H9Br2O5.Hg.2Na.4H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;;;4*1H2/q;;2*+1;;;;/p-2
|
FBIOKVUHDNAAPP-UHFFFAOYSA-L
|
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2[c]([Hg])c([O-])c(Br)cc12
|
588
| 6,602,956
|
CCN1C2=C(C=C(C=C2)C(=O)O)N=C1CSC3=NN=C(N3C4=CC=CC=C4C)C5=CN=CC=C5.Cl
|
InChI=1S/C25H22N6O2S.ClH/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2;/h4-14H,3,15H2,1-2H3,(H,32,33);1H
|
LVBIULKBRHXXAC-UHFFFAOYSA-N
|
CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21
|
588
| 6,604,373
|
C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
|
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/t10-,14-,16+,17+,22+,27+/m0/s1
|
STQGQHZAVUOBTE-GVTUGOAOSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
588
| 6,604,382
|
C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
|
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15+,17+,22+,27+/m0/s1
|
AOJJSUZBOXZQNB-PZFSKNLTSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
588
| 9,595,220
|
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N\O)/C)O)N)O
|
InChI=1S/C27H30N2O10/c1-10-22(30)14(28)7-17(38-10)39-16-9-27(35,11(2)29-36)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(37-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-36H,7-9,28H2,1-3H3/b29-11-/t10-,14-,16-,17-,22-,27+/m0/s1
|
HUDHPOXZMUHYAB-VCCLUDJHSA-N
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
|
590
| 199
|
C(CCN=C(N)N)CN
|
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
|
QYPPJABKJHAVHS-UHFFFAOYSA-N
|
NCCCCN=C(N)N
|
590
| 1,054
|
CC1=NC=C(C(=C1O)CO)CO
|
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
|
LXNHXLLTXMVWPM-UHFFFAOYSA-N
|
Cc1ncc(CO)c(CO)c1O
|
590
| 1,330
|
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
|
IWALGNIFYOBRKC-UHFFFAOYSA-N
|
CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O
|
590
| 1,340
|
C1=CC2=C(C=CNC2=O)C(=C1)O
|
InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
|
LFUJIPVWTMGYDG-UHFFFAOYSA-N
|
O=c1[nH]ccc2c(O)cccc12
|
590
| 1,365
|
CN1C2=C(N=C1C3=CC=C(C=C3)S(=O)(=O)O)N(C(=O)N(C2=O)CC=C)C
|
InChI=1S/C16H16N4O5S/c1-4-9-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)10-5-7-11(8-6-10)26(23,24)25/h4-8H,1,9H2,2-3H3,(H,23,24,25)
|
CDMZOKMMANFJMU-UHFFFAOYSA-N
|
C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
|
590
| 1,390
|
CN1C=CN=C1
|
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
|
MCTWTZJPVLRJOU-UHFFFAOYSA-N
|
Cn1ccnc1
|
590
| 1,456
|
C1=CC=C2C(=C1)N=CC3=NOC(=O)N23
|
InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H
|
LZMHWZHOZLVYDL-UHFFFAOYSA-N
|
O=c1onc2cnc3ccccc3n12
|
590
| 1,676
|
CCCN1C2=C(C(=O)NC1=O)NC=N2
|
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
|
SIQPXVQCUCHWDI-UHFFFAOYSA-N
|
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21
|
590
| 1,678
|
C(C[N+](=O)[O-])C(=O)O
|
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
|
WBLZUCOIBUDNBV-UHFFFAOYSA-N
|
O=C(O)CC[N+](=O)[O-]
|
590
| 1,748
|
COC1=C(C=C(C=C1)CCN)O
|
InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3
|
WJXQFVMTIGJBFX-UHFFFAOYSA-N
|
COc1ccc(CCN)cc1O
|
590
| 1,820
|
C1=CC2=C(C=C1F)C=C(N2)C(=O)O
|
InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
|
WTXBRZCVLDTWLP-UHFFFAOYSA-N
|
O=C(O)c1cc2cc(F)ccc2[nH]1
|
590
| 1,853
|
C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O
|
InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
|
RZFVLEJOHSLEFR-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2c2ccccc12
|
590
| 1,908
|
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
|
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
|
LXJSJIXZOAMHTG-UHFFFAOYSA-N
|
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O
|
590
| 2,061
|
C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N
|
InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H
|
YZOFLYUAQDJWKV-UHFFFAOYSA-N
|
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
|
590
| 2,082
|
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
|
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
|
HXHWSAZORRCQMX-UHFFFAOYSA-N
|
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
|
590
| 2,179
|
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
|
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
|
XCPGHVQEEXUHNC-UHFFFAOYSA-N
|
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
|
590
| 2,196
|
COC1=CC=C(C=C1)C(=O)N2CCCC2=O
|
InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
|
ZXNRTKGTQJPIJK-UHFFFAOYSA-N
|
COc1ccc(C(=O)N2CCCC2=O)cc1
|
590
| 2,392
|
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O
|
InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)
|
INAAIJLSXJJHOZ-UHFFFAOYSA-N
|
CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
|
590
| 2,435
|
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br
|
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
|
XYLJNLCSTIOKRM-UHFFFAOYSA-N
|
Brc1c(NC2=NCCN2)ccc2nccnc12
|
590
| 2,446
|
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br
|
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
|
GIYAQDDTCWHPPL-UHFFFAOYSA-N
|
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
|
590
| 2,471
|
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
|
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
|
MAEIEVLCKWDQJH-UHFFFAOYSA-N
|
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
|
590
| 2,477
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
|
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
|
QWCRAEMEVRGPNT-UHFFFAOYSA-N
|
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
|
590
| 2,708
|
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl
|
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
|
JCKYGMPEJWAADB-UHFFFAOYSA-N
|
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
|
590
| 2,733
|
C1=CC2=C(C=C1Cl)NC(=O)O2
|
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
|
TZFWDZFKRBELIQ-UHFFFAOYSA-N
|
O=c1[nH]c2cc(Cl)ccc2o1
|
590
| 2,753
|
CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3
|
InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)
|
UIAYVIIHMORPSJ-UHFFFAOYSA-N
|
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
|
590
| 2,764
|
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
|
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
|
MYSWGUAQZAJSOK-UHFFFAOYSA-N
|
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
|
590
| 2,794
|
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
|
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
|
WDQPAMHFFCXSNU-UHFFFAOYSA-N
|
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
|
590
| 3,055
|
C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
|
InChI=1S/C21H27NO/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/h1-2,4-7,11-14,23H,3,8-10,15-18H2
|
OGAKLTJNUQRZJU-UHFFFAOYSA-N
|
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
|
590
| 3,108
|
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
|
InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
|
IZEKFCXSFNUWAM-UHFFFAOYSA-N
|
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
|
590
| 3,136
|
COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
|
InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
|
ZEGDFCCYTFPECB-UHFFFAOYSA-N
|
COC1=C(OC)C(=O)c2ccccc2C1=O
|
590
| 3,151
|
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
|
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
|
FGXWKSZFVQUSTL-UHFFFAOYSA-N
|
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
|
590
| 3,277
|
CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC
|
InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
|
OPQRBXUBWHDHPQ-UHFFFAOYSA-N
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
|
590
| 3,293
|
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
|
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
|
DECIPOUIJURFOJ-UHFFFAOYSA-N
|
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
|
590
| 3,332
|
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O
|
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
|
QRZAKQDHEVVFRX-UHFFFAOYSA-N
|
O=C(O)Cc1ccc(-c2ccccc2)cc1
|
590
| 3,333
|
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
|
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
|
RZTAMFZIAATZDJ-UHFFFAOYSA-N
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
|
590
| 3,334
|
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
|
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
|
HDDSHPAODJUKPD-UHFFFAOYSA-N
|
COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
|
590
| 3,344
|
C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3
|
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
|
FVNFBBAOMBJTST-UHFFFAOYSA-N
|
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
|
590
| 3,450
|
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
|
InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
|
OZLPUNFFCJDMJD-UHFFFAOYSA-N
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
|
590
| 3,512
|
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
|
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
|
DDUHZTYCFQRHIY-UHFFFAOYSA-N
|
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
|
590
| 3,564
|
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
|
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
|
RERZNCLIYCABFS-UHFFFAOYSA-N
|
COc1ccc2c3c([nH]c2c1)C(C)=NCC3
|
590
| 3,565
|
CC1=NCCC2=C1NC3=C2C=CC(=C3)O
|
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
|
RHVPEFQDYMMNSY-UHFFFAOYSA-N
|
CC1=NCCc2c1[nH]c1cc(O)ccc21
|
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