CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
660,399
|
Cc1ccc(NC2SC(=O)N(Cc3cccc(C(=O)O)c3)C2=O)cc1
|
660,402
|
COc1cc(=O)n(C)c2cc(N(C)C)ccc12
|
660,411
|
CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)C1
|
660,419
|
CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1
|
660,429
|
CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1
|
660,436
|
COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)C1CC1
|
660,442
|
CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
|
660,443
|
N#Cc1c(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1
|
660,447
|
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
|
660,453
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1
|
660,457
|
CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
660,461
|
CC(C)NC(=O)N(O)C1N(Cc2ccc3c(c2)OCO3)C(=S)SC1(C)C
|
660,490
|
CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
|
660,491
|
CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
660,495
|
CCCCOC(=O)c1cc(=O)[nH]c2ccccc12
|
660,498
|
COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
|
660,503
|
CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)cc1OC
|
660,507
|
C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
660,508
|
N#Cc1nc(-c2ccccc2)oc1N1CCCCC1
|
660,511
|
O=C(COc1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
|
660,514
|
COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1O
|
660,535
|
C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
660,538
|
COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
|
660,541
|
CCOC(=O)c1nc(N)c(C(=O)OCC)[nH]1
|
660,549
|
CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
|
660,552
|
COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
|
660,556
|
Cc1nn2cnc3sc4c(c3c2nc1=O)CCCC4
|
660,562
|
CCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
|
660,569
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCC(C)CC1
|
660,578
|
CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)C1
|
660,579
|
O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O
|
660,585
|
CCCCCOC(=O)c1cc(=O)[nH]c2ccccc12
|
660,587
|
O=C(CN1CCc2[nH]c3ccccc3c2C1)N1CCCCC1
|
660,588
|
COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
|
660,617
|
CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C)CC2)cc1
|
660,626
|
C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1
|
660,629
|
CC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
|
660,635
|
Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
|
660,641
|
COC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
|
660,643
|
COc1ccc(NC(=O)c2c(C)cc(=O)oc2C)c(OC)c1
|
660,646
|
Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)s1
|
660,655
|
CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1
|
660,656
|
CSc1nc2oc3c(c2c2nncn12)CC(C)(C)SC3
|
660,658
|
CCCCOc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
|
660,662
|
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1
|
660,669
|
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccoc2)[C@H]2CN(Cc3ccccc3)CC=C12
|
660,685
|
COCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21
|
660,693
|
CCCc1[nH]nc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
|
660,695
|
COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12
|
660,697
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1
|
660,699
|
N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1
|
660,702
|
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3
|
660,704
|
Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
|
660,711
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1
|
660,719
|
Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
|
660,720
|
CC(C)COc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
|
660,747
|
CC(NC(=O)c1ccc(=O)oc1)c1ccccc1
|
660,761
|
Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
|
660,774
|
Cc1nc2cncc(Br)c2n1C
|
660,776
|
Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1
|
660,785
|
CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
|
660,796
|
Cc1ccnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1
|
660,801
|
COC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2
|
660,805
|
CN1CCc2c(sc3c2C(=O)NC(c2cn(Cc4ccccc4)c4ccccc24)N3)C1
|
660,809
|
CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC#N)n1
|
660,819
|
C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC
|
660,838
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C)c1=N
|
660,839
|
CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1
|
660,841
|
COCC(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
|
660,843
|
COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
660,845
|
Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1
|
660,880
|
COc1cc([C@@H]2[C@H]3CNCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
|
660,884
|
C=CCN(CC=C)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)C
|
660,886
|
O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1C(=O)N1CCOCC1
|
660,894
|
COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
|
660,901
|
O=C(O)c1ccc(COCC(F)(F)C(F)F)o1
|
660,904
|
Cc1cccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)c1
|
660,910
|
Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1
|
660,913
|
CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1
|
660,927
|
COc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S
|
660,941
|
CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)cc2C1
|
660,945
|
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F
|
660,966
|
CCSC1=C(C#N)C(c2cccs2)C(C(=O)OC)=C(C)N1
|
660,972
|
O=C(O)c1cccc(CN2C(=O)SC(Nc3ccccc3)C2=O)c1
|
660,989
|
CN(C)CCNC(=O)c1coc(=O)c(Br)c1
|
660,993
|
N#Cc1nc(-c2cccs2)oc1NCc1ccccc1Cl
|
660,998
|
COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
|
661,002
|
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
|
661,005
|
CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1
|
661,008
|
CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1
|
661,009
|
COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
|
661,014
|
CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(C)cc2)c1=N
|
661,017
|
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C)CC1
|
661,022
|
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
|
661,025
|
CC(C)c1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
|
661,027
|
Cc1c(CCC#N)c(N2CCN(C3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N
|
661,037
|
CNc1oc(-c2ccc(Cl)cc2)nc1C#N
|
661,039
|
N#CC1=C(N)C(C#N)(C#N)[C@H](c2c(F)cccc2F)[C@H]2CC3(CC=C12)OCCO3
|
661,044
|
COC(=O)c1c(N)n(-c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc12
|
661,049
|
CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3cccc(C)c3nc21
|
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