CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
652,855
|
CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1
|
652,878
|
COc1ccc(OC)c(C(=O)CSc2nc3cccnc3n2C)c1
|
652,881
|
CC1=CC=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)C)C3CCCC3)N12
|
652,883
|
CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(COC)n1
|
652,906
|
CCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
|
652,915
|
c1ccc(Cn2nnc3c(Nc4ccc5c(c4)OCO5)nc(C4CC4)nc32)cc1
|
652,920
|
Cc1cccc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
|
652,924
|
CC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C
|
652,926
|
O=C(CCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1
|
652,931
|
COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC
|
652,943
|
COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
|
652,986
|
COCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccs1
|
652,994
|
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1
|
652,996
|
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
|
653,000
|
COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC
|
653,027
|
CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
|
653,036
|
CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
|
653,058
|
CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O
|
653,080
|
O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1
|
653,089
|
CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
|
653,113
|
COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC
|
653,126
|
Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.O=C(O)C(=O)O
|
653,142
|
CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1
|
653,149
|
COc1cc2c(cc1OC)C(c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(C(=O)C1CC1)CC2
|
653,192
|
Cc1cccc2cc3c(nc12)S/C(=N\CC1CCCO1)N(Cc1ccco1)C3
|
653,237
|
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1
|
653,270
|
COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c(OC)c1
|
653,286
|
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(c2cnccn2)CC1
|
653,290
|
COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC
|
653,299
|
CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(C(C)C)cc1
|
653,302
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(Br)cc3)cc2c1
|
653,390
|
O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
|
653,396
|
CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1
|
653,403
|
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
|
653,404
|
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O
|
653,437
|
CC(OC(=O)CCc1nc2ccccc2[nH]c1=O)C(=O)c1ccccc1
|
653,440
|
Cc1ccc(-c2cnc(N)n2C)cc1C
|
653,442
|
Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1
|
653,453
|
CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
|
653,460
|
Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
|
653,462
|
CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1ccc(OC)c(OC)c1
|
653,466
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1
|
653,519
|
CC1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
|
653,520
|
Fc1ccc2c(Cl)c(-c3nnc(-c4cccs4)o3)sc2c1
|
653,540
|
COCCn1nnnc1C(C(C)C)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
653,558
|
c1ccc(-c2cc3c(-n4cccc4)ncnc3o2)cc1
|
653,562
|
Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C
|
653,589
|
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)c3nc12
|
653,593
|
COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1
|
653,598
|
OC1CCCN(c2c3c(nc4cc(-c5cccc(Cl)c5)nn24)CCC3)C1
|
653,599
|
CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
|
653,603
|
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=N
|
653,604
|
Cc1cc2c(c(N3CCOCC3)n1)C(=O)OC2
|
653,616
|
O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccccn1
|
653,617
|
COc1ccc(C(C(=O)NC2CCCC2)N(CCN(C)C)C(=O)c2snc(C(N)=O)c2N)cc1
|
653,647
|
Cc1onc(-c2ccccc2Cl)c1C(N)=O
|
653,657
|
COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1
|
653,661
|
CSc1ccc2[nH]c(=O)cc(C)c2c1
|
653,669
|
CCSc1nc(-c2ccc(OC)cc2)ccc1C#N
|
653,674
|
Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
|
653,678
|
COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1
|
653,696
|
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
|
653,697
|
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1
|
653,705
|
COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCOCC2)cc1
|
653,707
|
CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
|
653,715
|
Cc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCOCC3)cc2c1
|
653,719
|
COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
|
653,724
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
|
653,733
|
CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1-c1cccs1
|
653,748
|
C=CCNc1sc(C(=O)c2cccs2)c(N)c1C#N
|
653,784
|
CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
|
653,799
|
CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
|
653,805
|
N#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1
|
653,840
|
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)n1
|
653,845
|
CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
653,861
|
CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O
|
653,871
|
NC(=O)CN1C(=O)C2CCCCN2C(=O)c2ccccc21.O=C(O)C(=O)O
|
653,939
|
Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
|
653,949
|
CCNc1ccc2c(Cl)cc(=O)oc2c1
|
653,959
|
COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
|
653,966
|
COC(=O)c1c(C(=O)OC)c2cc(C)ccn2c1Cl
|
653,970
|
CC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)c1snc(C(=O)NC2CCCC2)c1N
|
653,975
|
Cc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
|
653,994
|
COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
|
653,996
|
CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12
|
654,028
|
CCC(C)C(=O)Nc1nnc(-c2cccs2)s1
|
654,031
|
CN1CCN(C(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)CC1
|
654,034
|
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
|
654,062
|
COC(=O)CSc1ncc(C#N)c(N)n1
|
654,068
|
COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
|
654,078
|
CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
|
654,092
|
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
|
654,094
|
COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
|
654,095
|
CC(=O)c1oc2ccccc2c1N
|
654,120
|
FC(F)(F)c1nc2nncn2c2c1CCCCC2
|
654,158
|
c1nc2nc3c(c(N4CCOCC4)n2n1)CCCC3
|
654,198
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc2nsnc12
|
654,202
|
CCCC(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1snc(C(N)=O)c1N
|
654,205
|
Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCOCC3)cc12
|
654,217
|
Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C
|
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