CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
701,306
|
CCN1CCN(S(=O)(=O)c2cc(C)c(OC)cc2C)CC1
|
701,718
|
Cc1cc(C(F)(F)F)n2ncc(-c3ccccc3)c2n1
|
702,070
|
Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1
|
703,850
|
Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
|
703,868
|
COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccco1
|
705,218
|
CCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
|
705,661
|
COC(=O)c1cc(COc2ccc3ccc(=O)oc3c2)c(C)o1
|
705,920
|
CCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
|
706,057
|
Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
|
706,106
|
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccco1
|
707,175
|
Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1
|
707,260
|
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
|
707,674
|
Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4
|
707,698
|
CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
707,701
|
CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
707,714
|
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
707,718
|
Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCC4
|
707,719
|
Cc1oc2c(C)c3oc(=O)c4c(c3cc2c1C)CCC4
|
707,842
|
CCc1cc(=O)oc2cc(C)c3c(C)coc3c12
|
708,443
|
O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23
|
708,775
|
Cn1nnnc1SCc1cn2cccnc2n1
|
709,605
|
CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1
|
709,870
|
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2NC(C)=O)cc1
|
709,871
|
Cn1c(=O)c2cn3ncccc3c2n(C)c1=O
|
709,972
|
COc1ccc(CC(=O)N2CCNC2=O)cc1
|
711,223
|
Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1
|
711,442
|
CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N
|
711,717
|
COc1ccc2oc(=O)c(C(=O)O)cc2c1
|
711,914
|
O=C(COc1ccccc1)Nc1cccc2nsnc12
|
712,456
|
O=C(c1ccco1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
|
712,660
|
N#Cc1c(N)sc(=S)c2c1CCCC2
|
712,700
|
Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1
|
712,714
|
CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
|
712,803
|
Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2
|
713,038
|
CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2
|
713,232
|
CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2
|
713,593
|
CC(=O)COc1cc(C)cc2oc(=O)c(C)c(C)c12
|
713,735
|
COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O
|
714,050
|
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1
|
714,553
|
CCOC(=O)c1c(N)sc(C(=O)N2CCOCC2)c1C
|
715,021
|
CCOC(=O)c1sc2cccc(F)c2c1N
|
715,566
|
Cc1noc(C)c1C(=O)NCc1ccco1
|
715,615
|
COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1
|
716,094
|
Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O
|
716,121
|
CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
|
716,314
|
N[C@H](Cc1ccc(F)cc1)C(=O)O
|
716,528
|
CN1CCc2cc3c(cc2[C@@H]1O)OCO3
|
719,595
|
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)C=CC1=O
|
722,122
|
O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1
|
722,140
|
c1ccc2c(c1)nc(-c1ccncc1)n1nnnc21
|
723,043
|
c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
|
723,301
|
CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3
|
723,622
|
CCOC(=O)c1cc(C)[nH]c(=S)c1C#N
|
723,698
|
O=c1[nH]c2ccccc2nc1-c1cccs1
|
724,063
|
COC(=O)c1nc(-c2ccccc2)oc1N(C)C
|
725,782
|
CC(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
|
726,387
|
Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
|
726,998
|
COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C
|
727,030
|
c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
|
727,137
|
C1=C(c2ccccc2)Nc2nnnn2C1
|
727,725
|
O=c1c2ccccc2cnn1-c1nc2ccccc2s1
|
727,733
|
O=c1c2ccccc2nc2c3ccccc3c(N3CCOCC3)nn12
|
728,280
|
CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
|
728,282
|
COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
|
729,460
|
COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
|
731,639
|
COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1
|
731,715
|
CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1
|
732,488
|
Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
|
733,623
|
O=C(Cn1nnc2ccccc21)NCc1ccccc1
|
733,831
|
CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
|
734,374
|
Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
|
734,582
|
COCc1nnc(NC(=O)C(C)C)s1
|
735,943
|
CCc1ccc2oc(-c3ccc(N)cc3)nc2c1
|
736,083
|
CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
|
737,908
|
CCC(=O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
|
737,989
|
CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C
|
738,355
|
C/C(=C\c1cc(C(=O)O)c(C)o1)CO
|
738,843
|
COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccco1
|
739,097
|
Cc1ccc(-c2nc3ccccc3n3nnnc23)cc1
|
739,615
|
Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
|
740,407
|
COc1ccc(-c2ncc3ccccn23)cc1
|
740,910
|
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1
|
741,269
|
N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1
|
741,973
|
CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1
|
742,145
|
Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1
|
743,142
|
COc1ccc(-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1
|
743,371
|
Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
|
744,236
|
CN(C)c1ccc(-c2nc3ccccc3n2C)cc1
|
744,620
|
CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO
|
745,077
|
CC(=O)Nc1nc2ccccc2n1CCN1CCOCC1
|
747,239
|
NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
|
747,881
|
N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1
|
748,950
|
CCCc1nc(N)c(C#N)c(-c2ccco2)c1CC
|
749,168
|
CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2
|
750,059
|
NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N
|
750,163
|
COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
|
750,331
|
O=C(c1cccs1)N1CCCc2ccccc21
|
750,622
|
COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1
|
750,731
|
Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1
|
750,826
|
COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1
|
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