CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
54,686,778
|
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12
|
54,686,951
|
Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1
|
54,688,150
|
Cc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
|
54,689,174
|
Cc1cc(C)c2c(n1)sc1c(O)cc(=O)[nH]c12
|
54,689,725
|
CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
|
54,690,396
|
Cn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
|
54,690,398
|
C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21
|
54,692,915
|
CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
|
54,699,095
|
CN(C)c1ccc2c(O)cc(=O)n(C)c2c1
|
54,705,186
|
CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
|
54,705,188
|
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
|
54,718,136
|
CN(C)c1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
|
54,718,137
|
COc1ccc(/C=C/C(O)=C2/C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
|
135,398,579
|
C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
|
135,398,658
|
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
|
135,398,700
|
Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1
|
135,399,285
|
O=c1c(-c2ccccc2)c(O)nc2ccccn12
|
135,399,314
|
NC(=O)c1cc2ccc(O)cc2o/c1=N\Cc1ccccc1
|
135,399,509
|
COc1cc2nc(NC(=O)c3ccc(Cl)cc3)[nH]c(=O)c2cc1OC
|
135,400,122
|
CCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)ccc1O
|
135,402,229
|
O=c1[nH]c2sc3c(c2c2nncn12)CCCC3
|
135,402,437
|
COc1cc2c(cc1OC)CN(Cc1nc3ccsc3c(=O)[nH]1)CC2
|
135,403,382
|
CCn1c(SCC(=O)NC(C)(C)C)nc(O)cc1=O
|
135,403,619
|
Nc1nc(SCC(=O)O)[nH]c(=O)c1N
|
135,403,620
|
CN(C)CCC/N=c1\c2ccccc2n(C)c2[nH]c(=O)n(C)c(=O)c12
|
135,403,646
|
Nc1nc2n[nH]nc2c(=O)[nH]1
|
135,403,649
|
CC1=NCCc2c1[nH]c1cc(O)ccc21
|
135,408,348
|
COc1ccccc1N1CC(O)=C(c2nc3ccccc3c(=O)[nH]2)C1=N
|
135,408,622
|
C/C(=N\NC(=O)c1ccncc1)c1ccc2ccccc2c1O
|
135,411,929
|
NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
|
135,412,148
|
CCOC(=O)c1ccc(N2CC(O)=C(c3nc4ccccc4c(=O)[nH]3)C2=N)cc1
|
135,412,481
|
Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCC(=O)NCc4ccco4)[nH]c(=O)c32)cc1
|
135,412,483
|
CC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1
|
135,412,516
|
Cc1ccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)cc1
|
135,412,532
|
O=c1[nH]c(CN2CCc3ccccc3C2)nc2ccccc12
|
135,412,963
|
CC(C)(C)/N=C1\N/C(=N\C(C)(C)C)c2ccccc21
|
135,413,841
|
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)[nH]cnc4c23)CS1
|
135,414,653
|
O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1
|
135,415,374
|
N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1
|
135,415,375
|
Cc1nc2ccc(Cl)cc2nc(C)/c1=N\O
|
135,415,377
|
CC1=Nc2ncnn2C(c2ccccc2)/C1=N\O
|
135,415,385
|
O=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1
|
135,415,387
|
Cc1cc(O)c(/C=N/c2ccccn2)c(=O)o1
|
135,415,393
|
CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1
|
135,415,408
|
CCc1ccc2nc(NC(=O)c3ccc4c(=O)[nH]c(CN5CCOCC5)nc4c3)sc2c1
|
135,415,414
|
O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1
|
135,415,432
|
COc1ccc(C(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1OC
|
135,415,439
|
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
|
135,415,446
|
Cc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1
|
135,415,458
|
Cc1c(/N=C2\Nc3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C
|
135,415,459
|
CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC
|
135,415,478
|
c1ccc2c(c1)/C(=N/CC1CCCO1)N/C2=N\CC1CCCO1
|
135,415,484
|
C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
|
135,415,500
|
CCC1C(O)=C(c2ccccn2)C(=N)N1c1ccccc1
|
135,415,514
|
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O
|
135,415,523
|
O=c1oc2ccccc2c(O)c1/C=N/c1ccccn1
|
135,415,528
|
C=CCn1c(COc2ccc(CC)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
|
135,415,530
|
O=c1c2ccccc2c(/C=N/c2ncn[nH]2)c(O)n1Cc1ccccc1
|
135,415,532
|
Cc1cc(=O)[nH]c(SCc2nc3ncccn3c2Br)n1
|
135,415,535
|
O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1F
|
135,415,539
|
O=c1c2ccccc2c(/C=N/n2cnnc2)c(O)n1-c1ccccc1
|
135,415,770
|
COc1ccc(OC)c(-c2nc3c(C)n[nH]c(=O)c3[nH]2)c1
|
135,417,061
|
O=C1CCCC(O)=C1/C=N/c1ccc2c(c1)oc1ccccc12
|
135,417,544
|
Cc1[nH]nc(/N=C/C2=C(O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1
|
135,417,573
|
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1
|
135,417,574
|
CCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1
|
135,417,575
|
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c2nc(C)nn32)cc1
|
135,417,576
|
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc(F)cc1
|
135,417,700
|
O=C(NC1CCCCC1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1
|
135,417,701
|
O=C(NC1CCCCC1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCC1
|
135,417,703
|
O=C(NCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1
|
135,418,083
|
O=c1[nH]c2c(cc1CNCCN1CCOCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
|
135,419,184
|
N/C(=N\c1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
|
135,419,190
|
CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
|
135,420,354
|
O=C(O)CCc1nn2cc(-c3ccccc3)nc2[nH]c1=O
|
135,420,886
|
CCOC(=O)c1c(C)oc2c1c(/C=N/c1ccccn1)c(O)c1ccccc12
|
135,426,534
|
Cc1nn2c(-c3ccccc3)c(-c3ccccc3)nc2[nH]c1=O
|
135,426,627
|
NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
|
135,426,866
|
Oc1ccc2cccnc2c1
|
135,428,360
|
COc1ccc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)cc1OC
|
135,431,127
|
O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2
|
135,432,322
|
CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O
|
135,435,182
|
O=c1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
|
135,435,887
|
Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/C3=C(O)CC(C)(C)CC3=O)cc2)n1
|
135,435,888
|
CCCCOc1[nH]c2nc(-c3ccco3)n(Cc3ccco3)c(=N)c2c1C#N
|
135,435,904
|
CCOc1ccc(S(=O)(=O)N(C)C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1
|
135,435,935
|
Cc1cc(=O)[nH]c(SCCOc2ccc(OC(C)C)cc2)n1
|
135,436,023
|
CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1
|
135,442,372
|
O=c1[nH]c(-c2ccccc2O)nc2c1CCCC2
|
135,446,488
|
CSc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2
|
135,447,540
|
COc1ccc2nc(/N=C(\N)NC(=O)C(C)(C)C)nc(C)c2c1
|
135,447,887
|
CC(=O)Nc1nc2ncc(C=O)nc2c(=O)[nH]1
|
135,448,142
|
CCSc1nc2c(c(=O)[nH]1)C(c1cccnc1)C(C(=O)OC(C)C)=C(C)N2
|
135,448,818
|
O=c1[nH]c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2ccccc12
|
135,448,851
|
C/C(O)=C\c1nc(=O)c2c(C)cc(C)nc2n1-c1ccccc1
|
135,448,857
|
COc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1
|
135,448,868
|
NC(=O)C1(N2CCCCC2)CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
|
135,449,489
|
COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
|
135,449,503
|
Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12
|
135,449,511
|
COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1
|
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