CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
655,416
|
O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1
|
655,421
|
CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC
|
655,430
|
CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N
|
655,431
|
CSC1=C(C#N)C(c2ccccc2Cl)C2=C(CCCC2=O)N1
|
655,434
|
COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1
|
655,442
|
Cc1ccc2nc3c(cc(C#N)c(=N)n3CC3CCCO3)c(=O)n2c1
|
655,444
|
COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21
|
655,456
|
Cn1c(Nn2cnnc2)nc2ccccc21
|
655,484
|
CCOC(=O)c1cc(=O)n2[nH]c(-c3ccc(C)cc3)cc2n1
|
655,490
|
COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
|
655,498
|
CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1
|
655,502
|
CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
|
655,504
|
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(Cl)ccc3Cl)C2C1
|
655,528
|
CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
|
655,559
|
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(Cc2ccccc2)CC1
|
655,565
|
CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
|
655,586
|
Nc1ccc(-c2nc3c(Cl)cc(N)cc3[nH]2)cc1
|
655,600
|
Cc1nc2ccc(NC(=O)N3CCSCC3)cc2nc1C
|
655,608
|
COCCNC(=O)C(c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
|
655,614
|
Cc1ccnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
|
655,625
|
Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12
|
655,631
|
CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1
|
655,652
|
COc1ccc(CNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1
|
655,682
|
COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
|
655,683
|
O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3
|
655,684
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(Cl)c3Cl)C2C1
|
655,704
|
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1
|
655,712
|
O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ccccc1
|
655,744
|
COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
|
655,762
|
COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N
|
655,777
|
Cc1cc(C)c2[nH]c(=O)c(=O)[nH]c2c1
|
655,801
|
CCOc1ccc2[nH]c(=O)c(CN(CC3CCCN3CC)C(=O)NCc3ccccc3)cc2c1
|
655,802
|
CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
|
655,805
|
O=C(NC1CCCCC1)C1CCN(c2cnccn2)CC1
|
655,811
|
COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1
|
655,813
|
COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1OC
|
655,822
|
Cc1ccc(F)cc1NC(=O)C1CCN(c2cnccn2)CC1
|
655,823
|
Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1
|
655,825
|
COc1ccc(NC(=O)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1
|
655,835
|
CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1
|
655,854
|
CC1=C(C(=O)OC(C)C)C(c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1
|
655,855
|
O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3
|
655,859
|
COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC
|
655,873
|
O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CCCO1
|
655,890
|
CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1
|
655,893
|
Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCCCC3)c(=O)[nH]c2c1
|
655,897
|
Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)c(=O)[nH]c2c1
|
655,898
|
COc1ccc(OCC(O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1
|
655,902
|
COc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O
|
655,908
|
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
|
655,912
|
Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
|
655,949
|
O=C(Nc1ccccc1F)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
655,976
|
Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1
|
655,983
|
COCCNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12
|
655,988
|
CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCCC1
|
655,989
|
O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1
|
655,992
|
CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O
|
656,020
|
COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6ncccn6)CC5)n3n2)CCCC4)c1
|
656,052
|
Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1
|
656,056
|
O=C(Nc1ccc2c(c1)OCO2)C1CCCN(c2nc3ccccc3s2)C1
|
656,063
|
CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N
|
656,076
|
CCOC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12
|
656,090
|
Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1
|
656,095
|
COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
|
656,096
|
CCCn1c(O)c(CN2CCCC(C)C2)c(C)c(C#N)c1=O
|
656,120
|
CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
|
656,126
|
CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc(C(C)=O)c1C
|
656,128
|
CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
|
656,134
|
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)NCc1ccco1
|
656,135
|
O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3
|
656,137
|
COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1
|
656,152
|
Cc1cc(C)c2nc(N3CCCC3)c(C#N)cc2c1
|
656,157
|
O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1
|
656,158
|
Cn1c(-c2ccc3nc(N)sc3c2)nc2cc(N)ccc21
|
656,164
|
Nn1c(COc2ccccc2)nnc1SCC(=O)O
|
656,199
|
Cc1cc2n(n1)C(c1ccc(N(C)C)cc1)Nc1ccccc1-2
|
656,211
|
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C
|
656,244
|
CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
|
656,251
|
O=C1NC(c2ccco2)Nc2ccccc21
|
656,258
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
|
656,269
|
Cc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1
|
656,277
|
Cc1nc(Nc2nc(=O)c3ccccc3n2C)nc2c(C)cccc12
|
656,280
|
CCOC(=O)c1cnc2ccccc2c1NCCO
|
656,283
|
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1
|
656,296
|
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCN4CCOCC4)c3nc12
|
656,301
|
COc1ccc(Cn2nnnc2C(c2ccccc2OC)N2CCC(C(N)=O)CC2)cc1
|
656,313
|
O=C(O)CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
|
656,318
|
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
|
656,324
|
CNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
|
656,328
|
NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N
|
656,353
|
CC1CCC(NC(=O)C2CCN(c3cnccn3)CC2)CC1
|
656,359
|
Cc1cc(-c2nc3ncccc3o2)ccc1N
|
656,360
|
Cc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
|
656,363
|
COCCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cc2ccccc2cc1O
|
656,364
|
COCCn1nnnc1C(C(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
656,367
|
COc1cccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c1
|
656,379
|
CCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
|
656,385
|
COC(=O)CSc1nc2cc(OC)ccc2cc1C#N
|
657,423
|
CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N
|
657,432
|
CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1
|
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