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adsfibonacci
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Simeonov2008

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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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Simeonov2008 Bioactive Compounds

Dataset Description

This dataset contains small-molecule compounds tested in multiple PubChem bioassays (AID 587, 588, 590, 591, 593, 594). It includes canonical SMILES, sanitized SMILES, InChI, and InChIKey identifiers for 7,109 unique compounds. Sanitization was performed to standardize chemical structures, remove counterions, and normalize functional groups.

Citation:
Simeonov, A., et al. (2008). High-throughput screening for bioactive compounds. PubChem BioAssay Database. https://pubchem.ncbi.nlm.nih.gov/

Quick-Start Guide 

from datasets import load_dataset

# Load the dataset from Hugging Face
dataset = load_dataset("adsfibonacci/Simeonov2008")
df = dataset['train'].to_pandas()

# Preview
print(df.head())
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Size of downloaded dataset files:
978 kB
Size of the auto-converted Parquet files:
978 kB
Number of rows:
7,109