CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
658,094
|
CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1
|
658,096
|
CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2
|
658,098
|
COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
|
658,101
|
COC(=O)CSc1nc(-c2cccs2)ccc1C#N
|
658,113
|
O=C1NC(c2cccs2)Nc2ccccc21
|
658,120
|
Brc1cccc(-c2nnc3n2CCCCC3)c1
|
658,121
|
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
|
658,122
|
O=C(O)COc1cccc2nsnc12
|
658,123
|
CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
|
658,124
|
[O-][N+]1=C(c2cccs2)CN(O)C1
|
658,125
|
O=C(O)Cc1cc2c(s1)CCCCC2
|
658,132
|
CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2
|
658,135
|
Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1
|
658,142
|
CCOC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1O
|
658,157
|
C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3
|
658,189
|
N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2
|
658,192
|
CCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC
|
658,196
|
N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2
|
658,197
|
COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
|
658,200
|
CCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
|
658,202
|
Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)N1CCOCC1
|
658,203
|
CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
|
658,221
|
CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
|
658,226
|
CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
|
658,227
|
Cc1cc(C)c(NC(=O)OCCN2CCOCC2)c(C)c1
|
658,229
|
COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
|
658,231
|
CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
658,233
|
O=c1[nH]nc2n1CCCCC2
|
658,238
|
N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2
|
658,239
|
COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
|
658,242
|
CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
|
658,244
|
CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C/N(CC)CC
|
658,245
|
CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
|
658,252
|
N#Cc1c(N2CCOCC2)nc(-c2ccco2)c2c1CCCC2
|
658,256
|
CC(C)c1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2
|
658,260
|
COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3
|
658,267
|
CCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
|
658,269
|
CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2
|
658,274
|
Cc1cc(CC(=O)O)c(C)cc1CC(=O)O
|
658,286
|
CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
|
658,307
|
CSc1nc(N2CCOCC2)c2ccccc2n1
|
658,314
|
CCN(CC)c1ccc2cc(C(=O)Nc3ccccn3)c(=O)oc2c1
|
658,317
|
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
|
658,322
|
CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
|
658,328
|
N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12
|
658,332
|
N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
|
658,339
|
CCC(=O)Nc1nc2ccccc2n1CCN(C)C
|
658,344
|
C/C(N)=C(\C#N)C(=O)NCCc1ccccn1
|
658,355
|
CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1
|
658,388
|
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12
|
658,395
|
CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
|
658,399
|
O=C(CN1CCOCC1)OCCCC1CCCCC1
|
658,400
|
CCN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1
|
658,407
|
Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1
|
658,409
|
CCOC(=O)c1sc2ncnc(OC)c2c1C
|
658,426
|
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1
|
658,440
|
CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CS1
|
658,444
|
CCCCn1c(-c2ccccc2)nnc1-c1ccccc1
|
658,445
|
CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1
|
658,446
|
CNC(=O)c1cc2cc(OC)ccc2oc1=N
|
658,448
|
Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12
|
658,451
|
CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1
|
658,456
|
Nc1nc(-c2ccc(Cl)cc2Cl)cn1N
|
658,457
|
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1
|
658,465
|
CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
|
658,469
|
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1
|
658,475
|
N#CC1=C(C2CC2)CC(c2ccccc2)C(C#N)=C1N
|
658,487
|
CN(C=O)CP(=O)(O)CCN1CCCC1=O
|
658,491
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCSCC1
|
658,502
|
CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1
|
658,506
|
COc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1
|
658,533
|
CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2
|
658,537
|
CNC(=O)N(O)C1N(C)C(=O)N(CC(=O)OC)C1(C)C
|
658,540
|
CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1
|
658,542
|
CCCCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
|
658,545
|
CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O
|
658,547
|
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1
|
658,554
|
CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O
|
658,556
|
c1ccc2c(c1)[nH]c1c(N3CCN(C4CCCCC4)CC3)ncnc12
|
658,557
|
O=c1c2c3c(sc2nc2n1CCCS2)CCCC3
|
658,567
|
Oc1ccc(/C=N/c2cccc3ncccc23)c(O)c1
|
658,573
|
COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
|
658,575
|
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2ccccc2)n(C)c1=O
|
658,576
|
CCCCc1nc(NCCNC(=O)c2ccco2)c(C#N)c2c1CSC(C)(C)C2
|
658,578
|
Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21
|
658,579
|
CNc1nc(C)c(C#N)cc1C(C)=O
|
658,586
|
CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
|
658,593
|
CC(=O)Nc1cccc2c1OCCO2
|
658,594
|
O=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3
|
658,608
|
O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2
|
658,610
|
CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
|
658,614
|
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
|
658,656
|
CN(C)/C=C1\N=C(c2cccs2)OC1=O
|
658,662
|
CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1
|
658,668
|
CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1
|
658,669
|
CCN(CC)c1ccc2cc(-c3nnc(-c4ccncc4)o3)c(=O)oc2c1
|
658,672
|
CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2
|
658,680
|
CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2
|
658,681
|
CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1
|
658,689
|
CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
|
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