CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
648,555
|
O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
|
648,562
|
O=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccc(F)cc2)nn1
|
648,571
|
CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
648,581
|
Oc1ccc(CNc2ccc(F)cc2)c2cccnc12
|
648,585
|
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1
|
648,601
|
COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
|
648,602
|
Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1
|
648,609
|
CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)CC)cc2c1
|
648,613
|
COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1
|
648,671
|
CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2
|
648,675
|
Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12
|
648,683
|
N#Cc1cnc(SCC(=O)c2ccccc2)nc1N
|
648,686
|
Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1
|
648,734
|
COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1
|
648,743
|
CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2ccccc2c1=O
|
648,748
|
Cc1ccc2nc3c(c(N)c2c1)CCN3c1ccccc1.O=C(O)C(=O)O
|
648,792
|
Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2
|
648,795
|
COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
|
648,825
|
Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
|
648,826
|
CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1
|
648,831
|
Cc1nn2c(N)csc2nc1=O
|
648,834
|
COc1ccc2c3c(cccc13)OCC2=O
|
648,835
|
NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
|
648,836
|
Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1
|
648,854
|
COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1
|
648,861
|
CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N
|
648,862
|
Cn1ncc2c(Nc3ccc(-c4ccccc4)cc3)ncnc21
|
648,864
|
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1
|
648,869
|
CCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1
|
648,873
|
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2nsnc12
|
648,889
|
CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2
|
648,892
|
Cc1cc(C)c2cc(C#N)c(N3CCCC3)nc2c1
|
648,904
|
CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
|
648,923
|
COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1
|
648,925
|
O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
648,934
|
CCOc1ccccc1NC(=O)CSc1nnc2c(CC)c(C)nc(N)n12
|
648,939
|
Cc1cc(C)c2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1
|
648,952
|
CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C
|
648,953
|
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
|
648,954
|
CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
|
648,957
|
CC1Cc2ccccc2N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
|
648,983
|
CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21
|
648,986
|
Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12
|
648,987
|
CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2
|
648,990
|
O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1
|
649,026
|
Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2
|
649,027
|
COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)CC2CCCO2)cc1
|
649,028
|
CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C
|
649,040
|
CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1
|
649,053
|
CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N
|
649,058
|
CCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)cc2c1
|
649,080
|
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
|
649,088
|
COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1
|
649,108
|
COc1cccc(-n2nnnc2SCC(=O)c2cc(OC)ccc2OC)c1
|
649,113
|
Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1
|
649,129
|
CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1
|
649,143
|
Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
|
649,155
|
COCCn1nnnc1CN1C2CCCC1CC(NC(C)=O)C2
|
649,167
|
CCn1c(=N)c(C(=O)OC)cc2c(=O)n3ccccc3nc21
|
649,173
|
CCCn1c(CCC(=O)O)ccc1-c1cccs1
|
649,189
|
COCC(=O)Nc1nnc(-c2cccs2)s1
|
649,192
|
CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC
|
649,193
|
COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
|
649,195
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1
|
649,233
|
CCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
|
649,247
|
Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c12
|
649,249
|
NC(=O)c1ccccc1/N=C/c1ccccn1
|
649,254
|
Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4cccnc4)c3nc12
|
649,257
|
CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1C
|
649,286
|
Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12
|
649,288
|
COCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
|
649,289
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(CC)c3nnnn3C(C)(C)CC)cc2c1
|
649,302
|
COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2c1
|
649,303
|
CCCOC(=O)c1cc(=O)[nH]c2ccccc12
|
649,326
|
CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC
|
649,341
|
O=S(=O)(CCn1cccc1)CCn1cccc1
|
649,348
|
CCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1
|
649,350
|
CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1
|
649,351
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1
|
649,356
|
Cn1c(CN2CCC(C(N)=O)CC2)c(C#N)c2ccccc21
|
649,377
|
Cc1ccc2cc(C)c(SCC#N)nc2c1
|
649,378
|
Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CCCO3)nc2c1
|
649,393
|
O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O
|
649,406
|
COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1
|
649,411
|
COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1
|
649,434
|
CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1
|
649,449
|
O=C(c1cccs1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
649,450
|
CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1
|
649,452
|
COc1ccccc1C(=O)N1CCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
|
649,462
|
Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1
|
649,468
|
O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21
|
649,492
|
Cn1c(-c2ccco2)nc2cc3ccccc3cc21
|
649,520
|
COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1
|
649,542
|
CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1
|
649,581
|
N#Cc1c(N)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2
|
649,586
|
CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12
|
649,587
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1
|
649,590
|
COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
|
649,591
|
COC(=O)CCC(=O)c1oc2ccccc2c1N
|
649,616
|
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
|
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