CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
657,433
|
COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
|
657,441
|
CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
657,443
|
Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1
|
657,445
|
N#Cc1c(NCCN)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
|
657,448
|
CCC(=O)Nn1c(C)nnc1C
|
657,454
|
Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2
|
657,458
|
CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2
|
657,464
|
N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1ccccn1
|
657,473
|
C/C(NCCCN(C)C)=C(/C#N)C(N)=O
|
657,485
|
CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2ccc(=O)oc2c1
|
657,486
|
CCOC(=O)C1C(C#N)=C(N)OC(C)=C1c1ccncc1
|
657,489
|
OCCOCCn1c2ccccc2c2ccccc21
|
657,500
|
CC1C2C(c3ccccc3)N(C)C(=O)N(C)C2N(C)C(=O)N1C
|
657,504
|
CNC(=O)c1cc2c(ccc3ccccc32)oc1=N
|
657,529
|
Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2
|
657,530
|
CCN(CC)CCN/C(C)=C(\C#N)C(N)=O
|
657,538
|
O[C@@H]1C2CCCC1[C@]1(O)CCCCC1C2
|
657,543
|
CC12CCCCC1N(O)CN2O
|
657,555
|
C=CC(O)Cc1c(C)n[nH]c1C
|
657,557
|
COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC
|
657,558
|
CC(=O)C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N
|
657,571
|
C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2
|
657,576
|
CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@H]2C1
|
657,577
|
COc1nccc(Nc2ccccc2)c1C#N
|
657,579
|
COc1ccc(/C=N/CCCN2CCOCC2)cc1
|
657,582
|
COC(=O)c1c(N)c(C#N)c2n1CCCCC2
|
657,584
|
CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
|
657,585
|
Cc1nc(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2
|
657,586
|
N#Cc1c(N2CCCCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2
|
657,590
|
Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
657,591
|
CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
|
657,596
|
[O-][n+]1onc2c1C(N1CCOCC1)CCC2N1CCOCC1
|
657,598
|
Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
|
657,603
|
CCOC(=O)C1=C(N)c2ccccc2CC1C(C)C
|
657,610
|
CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
|
657,615
|
CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O
|
657,650
|
N#Cc1c(N2CCOCC2)nc(N2CCCCC2)c2c1CCN(C1CCCCC1)C2
|
657,654
|
CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(Cc3ccccc3)c2CO1
|
657,656
|
Cn1c(NCCN2CCCCC2)cc(=O)n(C)c1=O
|
657,659
|
COn1c(C)c(C(C)=O)c2c3nonc3ccc21
|
657,660
|
Nc1ccccc1C(=O)OCCOc1ccccc1
|
657,661
|
Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3
|
657,663
|
N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
|
657,666
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
|
657,673
|
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
|
657,675
|
O=C1CCCc2c1nc(-c1ccco1)n2O
|
657,678
|
CCOC(=O)c1c(C)cccc1OCC(N)=O
|
657,684
|
CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
|
657,691
|
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
|
657,704
|
CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1
|
657,712
|
CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1
|
657,717
|
CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1
|
657,720
|
Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
|
657,740
|
C/C(NCCCn1ccnc1)=C(\C#N)C(N)=O
|
657,742
|
Cc1cc2c3nonc3ccc2n1C
|
657,744
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
|
657,769
|
O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2
|
657,773
|
Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
|
657,782
|
Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2
|
657,785
|
CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
657,801
|
CCCCOC(=O)n1c(=O)oc2ccccc21
|
657,803
|
Cn1c(Cl)cnc1C1CC(=O)c2cc(Cl)ccc2O1
|
657,820
|
CCN(CC)c1nc(C)c2c(c1C#N)CC(C)(C)OC2
|
657,822
|
N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCCC2
|
657,849
|
Cn1c(=O)[nH]c2cc(Cl)cnc21
|
657,862
|
CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
|
657,871
|
COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
|
657,873
|
O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21
|
657,881
|
CCOC(=O)c1c(C)[nH]sc1=S
|
657,884
|
CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccc(Cl)cc4)[C@@H]3C1CC2
|
657,896
|
CN(C)c1ccnc2sc3c(=O)n(Cc4ccccc4)cnc3c12
|
657,909
|
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1
|
657,926
|
CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2
|
657,927
|
C=CCc1c(C)[nH]c(=S)c(C#N)c1C
|
657,928
|
COc1ccc2oc(=O)c(-c3nc(C)cs3)cc2c1
|
657,930
|
CSc1nc(-c2ccco2)cc(-c2ccccc2)c1C#N
|
657,941
|
CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1
|
657,947
|
C=CCn1c(=S)[nH]c2ccccc2c1=O
|
657,949
|
C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N
|
657,953
|
CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1
|
657,957
|
CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1
|
657,968
|
Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3
|
657,980
|
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C21CCCCC1
|
657,981
|
CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1
|
657,985
|
CCOC(=O)C(C)Sc1nc(-c2cccs2)ccc1C#N
|
657,988
|
CSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1
|
657,991
|
CCCCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
|
657,994
|
CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1
|
658,006
|
CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
|
658,018
|
CCc1cc2c(=O)c(-c3cscn3)coc2c(CN(C)C)c1O
|
658,021
|
CSC1=NP(=S)(SC)N(C)c2nc3n(c21)CCC3
|
658,022
|
O=C(O)COc1ccc2nsnc2c1Cl
|
658,034
|
CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N
|
658,037
|
CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
|
658,069
|
CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
|
658,074
|
Cc1sccc1C1C(C#N)=C(N)SC(N)=C1C#N
|
658,078
|
NS(=O)(=O)c1ccc(-c2ccc(/C=N/C3CCS(=O)(=O)C3)o2)cc1
|
658,085
|
N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1
|
658,088
|
CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3C1CC2
|
658,092
|
CC(C)(C)S(=O)(=O)c1ccc2nc3c(n2c1)CCCC3
|
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