CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
659,863
|
COc1cccc(N2CCN(C(=O)c3ccc(=O)oc3)CC2C)c1
|
659,864
|
COc1ccc2c(c1)n([O-])c(C)c(C(C)=O)[n+]2=O
|
659,867
|
CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
|
659,871
|
C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1
|
659,872
|
Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1
|
659,873
|
Fc1ccc2[nH]c3c(N4CCN(C5CCCCC5)CC4)ncnc3c2c1
|
659,876
|
CCC(NC(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F
|
659,878
|
COc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
|
659,883
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCSCC1
|
659,886
|
CCc1ccccc1NC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
|
659,887
|
c1ccc2c(c1)[nH]c1c(N3CCC4(CC3)OCCO4)ncnc12
|
659,889
|
N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12
|
659,892
|
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3ccccc3o2)c1
|
659,906
|
N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12
|
659,909
|
CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1
|
659,910
|
Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1
|
659,912
|
CN1CCc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C1
|
659,925
|
CN1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1
|
659,937
|
CCOC(=O)CC1(CC(=O)OCC)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
|
659,950
|
CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)CC(C)O1
|
659,974
|
Cc1cc(C)c2c(N)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
|
659,983
|
C=CCn1c(=N)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
|
659,984
|
CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1
|
659,985
|
COc1ccc(OC)c(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
|
659,986
|
COC(=O)CCP(=O)(O)Cc1ccccc1CP(=O)(O)CCC(=O)OC
|
659,994
|
O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc2c(c1)OCO2
|
660,000
|
CCOC(=O)c1cn(CC)c2cc(N3CCSCC3)c(F)cc2c1=O
|
660,001
|
CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
|
660,011
|
Cc1cc(C)c(C#N)c(N2CCSCC2)n1
|
660,034
|
C=CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
|
660,044
|
CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1
|
660,046
|
C#CCOC(=O)c1ccccc1C(=O)OCC#C
|
660,050
|
CCOC(=O)c1sc(C)c2c(=O)n(CC)nnc12
|
660,055
|
CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
|
660,058
|
O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccco1
|
660,061
|
COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1
|
660,065
|
Nc1nc(N2CCOCC2)nc2ccccc12
|
660,074
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCC2(CC1)OCCO2
|
660,081
|
COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N
|
660,099
|
CCOC(=O)CN/C(C)=C(/C#N)C(N)=O
|
660,100
|
CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1
|
660,105
|
CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21
|
660,106
|
COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1
|
660,107
|
CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12
|
660,115
|
CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccccc3OCC)[C@H]2C1
|
660,120
|
Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
|
660,123
|
CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21
|
660,132
|
CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
|
660,136
|
COCCNc1cc(C)c(C#N)c2nc3ccccc3n12
|
660,152
|
CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
|
660,153
|
COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N
|
660,154
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N
|
660,155
|
Cc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1
|
660,156
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
|
660,157
|
Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1
|
660,171
|
CC1CCCC(C(=O)O)N1C(=O)CCSC(=O)c1ccccc1
|
660,178
|
Cc1ccc2c(C(=O)CN3CCN(C4CCCCC4)CC3)c(C)[nH]c2c1
|
660,179
|
COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1
|
660,180
|
COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
|
660,183
|
CC(=O)C1=C(NC(=O)c2ccccc2F)C[C@@H]2[C@H]1C2(C)C
|
660,197
|
Cc1ccc(SCc2[nH]nc3c2C(c2ccc(C)o2)C(C#N)=C(N)O3)cc1
|
660,202
|
CN(C)/C=N/c1ncc2c3ccccc3n(CCN(C)C)c2c1C#N
|
660,235
|
CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
|
660,241
|
N#Cc1cc2c(nc1SCc1cccnc1)CCC2
|
660,245
|
CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21
|
660,248
|
CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N
|
660,249
|
CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
|
660,252
|
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
|
660,257
|
COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
660,260
|
Cc1nc2c(c(=O)n1Cc1ccco1)c1nc3ccccc3nc1n2Cc1ccccc1
|
660,262
|
c1cnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1
|
660,263
|
CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1
|
660,269
|
COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC
|
660,271
|
Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1
|
660,272
|
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1
|
660,276
|
CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nc(C)cc1C
|
660,278
|
C=CCOC(=O)C1=C(C)NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
|
660,281
|
CC(C)Cc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2
|
660,282
|
N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12
|
660,283
|
[N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
|
660,286
|
C=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1
|
660,291
|
CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
|
660,294
|
Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
|
660,299
|
O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
|
660,301
|
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(OC)c(OC)c1
|
660,313
|
CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1
|
660,332
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1
|
660,336
|
CC1(C)Cc2nc3sc4c(N(CCO)CCO)ncnc4c3cc2CO1
|
660,337
|
Cc1cc(N2CCN(C3CCCC3)CC2)n2c(nc3ccccc32)c1C#N
|
660,357
|
CC(NC(=O)CSc1nc2c(cc1C#N)CN(C)CC2)c1ccccc1
|
660,359
|
COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2
|
660,363
|
COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
|
660,364
|
COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
|
660,368
|
CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
|
660,374
|
COCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
|
660,377
|
COCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
|
660,384
|
C=C(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
|
660,387
|
CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
|
660,388
|
CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
|
660,397
|
CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC(C)COC
|
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