CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
1,246,228
|
Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C
|
1,246,309
|
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1C
|
1,246,731
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
|
1,246,770
|
Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
1,246,771
|
O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1
|
1,246,977
|
COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2
|
1,246,981
|
CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1
|
1,246,991
|
Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N
|
1,247,018
|
COC(=O)c1sccc1NC(=O)c1c(C)noc1C
|
1,247,094
|
COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1
|
1,247,100
|
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1OC
|
1,247,101
|
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1
|
1,247,104
|
COC(=O)c1c(NC(=O)c2c(C)noc2C)sc2c1CCCCCC2
|
1,247,112
|
Cc1c(C(=O)NC2=NCCS2)oc2ccccc12
|
1,247,113
|
O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2
|
1,247,114
|
COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1
|
1,247,116
|
CSc1ccccc1NC(=O)c1c(C)noc1C
|
1,247,123
|
O=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1
|
1,247,127
|
Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1
|
1,247,133
|
CCCc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)cc1
|
1,247,272
|
Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1
|
1,247,297
|
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1oc2ccccc2c1C
|
1,247,498
|
CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12
|
1,247,591
|
COC(=O)Nc1nnc(-c2ccncc2)s1
|
1,249,115
|
COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1
|
1,249,482
|
CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1
|
1,249,855
|
Cc1ccc(NC(=O)CSCC(N)=O)cc1C
|
1,250,425
|
COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)c1
|
1,251,136
|
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2
|
1,251,509
|
CCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
1,251,612
|
O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
|
1,251,688
|
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
|
1,251,714
|
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
|
1,251,952
|
Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N
|
1,251,997
|
CCN1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1
|
1,252,154
|
COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1
|
1,252,532
|
Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1
|
1,252,889
|
CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C
|
1,253,223
|
O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
|
1,253,251
|
COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1
|
1,253,326
|
COc1ccc2c(c1)CCCN2C(N)=O
|
1,253,427
|
O=C(NCc1cccs1)c1cnn2cccnc12
|
1,253,521
|
COc1cc2c(OC)cccc2cc1C(=O)O
|
1,253,634
|
CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1
|
1,253,850
|
CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1
|
1,254,226
|
O=C(Nn1cnnc1)c1ccccc1CCc1ccccc1
|
1,254,469
|
COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Br)o1
|
1,254,511
|
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
|
1,254,594
|
CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12
|
1,254,872
|
O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
|
1,255,616
|
O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)o1
|
1,255,621
|
CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
|
1,256,693
|
Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
|
1,256,741
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
1,256,896
|
CCOC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2
|
1,257,184
|
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3n2)cc1OC
|
1,257,387
|
COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12
|
1,257,512
|
CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
|
1,257,886
|
O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12
|
1,258,833
|
O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1
|
1,258,835
|
COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2
|
1,259,056
|
CCOC(=O)N1CCC(NC(=O)c2cnn3cccnc23)CC1
|
1,259,328
|
Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)c3)nn12
|
1,259,370
|
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
|
1,259,546
|
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1
|
1,259,765
|
O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
|
1,259,788
|
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCSCC4)c3n2)cc1
|
1,259,796
|
CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc12
|
1,259,807
|
COc1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(OC)c1OC
|
1,259,832
|
CCOC(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1
|
1,261,272
|
Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1
|
1,261,395
|
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cc(C)on3)c2c1
|
1,261,934
|
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
|
1,262,342
|
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2O)c1
|
1,262,881
|
CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
|
1,262,969
|
Cc1nn(-c2ccc(F)cc2F)c2c1-c1nc(N3CCCC3)ncc1CC2
|
1,263,102
|
COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1
|
1,263,107
|
CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2
|
1,263,429
|
Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
|
1,263,493
|
COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1
|
1,263,681
|
C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2
|
1,263,850
|
CC(=O)c1cc2c(cc1NC(=O)Nc1cccc(Cl)c1)OCCO2
|
1,263,872
|
Cc1cc(N2CCN(c3nc(N4CCOCC4)nc4ccccc34)CC2)c2ccccc2n1
|
1,264,486
|
Cn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1
|
1,264,904
|
CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1cccnc1
|
1,265,172
|
COc1ccc(CNc2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc1OC
|
1,265,631
|
Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1
|
1,266,316
|
CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1
|
1,266,459
|
c1csc(-c2ncc3ccccn23)c1
|
1,267,907
|
CC(=O)c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(=S)n(-c2ccccc2)c1C
|
1,268,304
|
CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
|
1,277,404
|
CCOC(=O)c1c(-c2ccc(C)s2)csc1NC(=O)c1ccco1
|
1,286,615
|
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCC1
|
1,287,591
|
O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
|
1,287,636
|
Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br
|
1,288,179
|
CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1
|
1,289,402
|
CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2
|
1,291,441
|
COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C
|
1,291,604
|
CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2C)cc1
|
1,291,706
|
CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1
|
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