CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
651,820
|
COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1
|
651,824
|
CCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
|
651,827
|
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2N2CCCCC2)cc1
|
651,831
|
COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(OC)cc1
|
651,837
|
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1
|
651,858
|
CCn1c(SCC(=O)NCc2ccco2)nc2cccnc21
|
651,872
|
COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
|
651,902
|
Cc1nn(C)cc1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
|
651,952
|
O=C(CN1C(=O)COc2ccccc21)N1CCc2ccccc21
|
651,956
|
COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)CC1CCCO1
|
651,967
|
Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)cc12
|
651,973
|
CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
|
651,976
|
CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCSCC1
|
651,999
|
O=C(NC1CCCCC1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
652,007
|
COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
|
652,021
|
N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
|
652,026
|
N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
|
652,032
|
CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
|
652,067
|
Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C
|
652,068
|
Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21
|
652,077
|
O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3ccc(S(=O)(=O)N4CCCC4)c1c23
|
652,081
|
Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4cccnc4)c3nc12
|
652,090
|
COc1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1
|
652,093
|
COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1
|
652,094
|
O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
|
652,106
|
Cc1cc(N)n2ncc(-c3ccccc3)c2n1
|
652,113
|
COCCn1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCc2ccccc2C1
|
652,131
|
Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)OCCO2
|
652,133
|
COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1OC
|
652,145
|
CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)C3CCCC3)N2C=C1
|
652,149
|
COc1ccc(CNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1
|
652,186
|
Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
|
652,189
|
CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
|
652,200
|
COC(=O)c1c(C)cc(C)n2c1nc1ccccc12
|
652,204
|
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
|
652,208
|
N#CC1=C(N)Oc2cc(N)ccc2C1C1CC=CCC1
|
652,210
|
c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1
|
652,221
|
CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1
|
652,226
|
NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3
|
652,264
|
Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
|
652,266
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1
|
652,268
|
Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCC(C)CC3)cc2c1
|
652,300
|
Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3C(C)C)c(=O)n2c1
|
652,311
|
COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1
|
652,314
|
COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
|
652,324
|
CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2
|
652,347
|
COc1ccc2nc(C)cc(C(=O)O)c2c1
|
652,358
|
Cc1cc(NC(=O)CCCC(=O)NCc2cccs2)no1
|
652,365
|
O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1F
|
652,380
|
CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1
|
652,395
|
Cc1sc2nnn(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c2c1C
|
652,402
|
Cc1cc(C)c2c(N)c(C(=O)N3CCCCCC3)sc2n1
|
652,403
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(C)=O)cc2c1
|
652,417
|
O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCOCC1
|
652,419
|
COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1
|
652,425
|
CCC(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
652,431
|
C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc21
|
652,440
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3
|
652,442
|
O=C(Nc1ccc(F)cc1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
652,448
|
CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N1
|
652,451
|
CCOC(=O)Cc1c(C)c2c(C)[nH]nc2oc1=O
|
652,453
|
CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1
|
652,458
|
COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
|
652,465
|
CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
652,470
|
CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1
|
652,483
|
NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1
|
652,490
|
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1
|
652,507
|
CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C
|
652,527
|
COCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
|
652,529
|
Cc1cc2n(n1)C(c1sccc1C)Nc1c(C)cccc1-2
|
652,551
|
COc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
|
652,554
|
O=C1Nc2ccc(S(=O)(=O)NCc3ccco3)c3cccc1c23
|
652,562
|
Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
|
652,563
|
COc1ccc2[nH]c(=O)c(CN(C(C)=O)c3cccc(C)c3)cc2c1
|
652,573
|
COc1ccc2[nH]c(=O)c(CN(C(=O)NC3CCCCC3)C3CCCCC3)cc2c1
|
652,574
|
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C4CCCC4)s3)CC2)cc1
|
652,577
|
CN(C)c1nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1
|
652,602
|
COc1cc2cc(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)c(=O)[nH]c2cc1OC
|
652,622
|
CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl
|
652,625
|
NC(=O)c1cc(N)ccc1N1CCCC1
|
652,631
|
COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(=O)[nH]c2c1
|
652,678
|
CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1
|
652,704
|
CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1
|
652,716
|
CCCC(C(=O)NC1CCCC1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
|
652,741
|
Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1
|
652,747
|
Cc1coc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)n1
|
652,761
|
Nc1ccc[n+](Cc2ccccn2)c1
|
652,775
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2ccc(C)cc2[nH]c1=O
|
652,777
|
CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
|
652,788
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1
|
652,790
|
COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC
|
652,797
|
Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12
|
652,804
|
CCC(c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
652,814
|
COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3OC)cc2c1
|
652,820
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
|
652,821
|
Cc1ccccc1Cn1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)n1
|
652,822
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
|
652,834
|
COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2cc1OC
|
652,845
|
CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1
|
652,848
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccccc3)cc2c1
|
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