CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
645,275
|
COc1ccc(-c2[nH]nc3oc(=O)cc(C)c23)cc1
|
645,300
|
CCOC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
|
645,333
|
COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCCCC2)C(=O)C(C)(C)O3)c1
|
645,365
|
Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
|
645,369
|
CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)CC1CCCO1
|
645,372
|
COc1ccc(C2(O)CC3CCC(C2)N3c2nc(C)cc(C)c2C#N)cc1
|
645,374
|
Cc1cc2nc(-c3ccc(SCC(=O)N4CCOCC4)nc3)[nH]c2cc1C
|
645,381
|
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
|
645,384
|
Cc1cc(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N
|
645,400
|
COc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
|
645,401
|
CCOc1ccccc1C1C(C#N)=C(N)SC(N)=C1C#N
|
645,422
|
CCCCC(=O)Nc1cc(N(C)C)nc2ccccc12
|
645,423
|
CCN(CC)c1ccc2cc(C(=O)Nc3cccnc3N3CCOCC3)c(=O)oc2c1
|
645,452
|
O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccco1
|
645,461
|
CC(C)C(OC(=O)c1ccco1)C(=O)NCc1cccs1
|
645,483
|
Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2
|
645,495
|
CC(C)c1nnc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)s1
|
645,517
|
CC1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CC2CCCO2)CC1
|
645,522
|
CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)o1)c1ccccc1
|
645,541
|
CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(OC)cc1
|
645,545
|
COc1ccc2cc(C#N)c(N3CCN(Cc4nnnn4CCC(C)C)CC3)nc2c1
|
645,559
|
Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12
|
645,564
|
CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCc3ccco3)c2c1
|
645,566
|
C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1
|
645,622
|
CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1C
|
645,642
|
CCOc1ccc2[nH]cc(C(=O)N3CCN(CC)CC3)c(=O)c2c1
|
645,651
|
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(C)C2C1
|
645,671
|
CCOC(=O)c1cccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)c1
|
645,675
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCSCC1)OCCO3
|
645,682
|
O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1
|
645,694
|
O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
|
645,695
|
COC(=O)c1oc2ccc(OC)cc2c1N
|
645,705
|
COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1
|
645,772
|
N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12
|
645,781
|
CCCn1nc(CC(=O)O)c2ccccc2c1=O
|
645,787
|
CCC(CC)C(=O)Nc1nnc(-c2cccs2)s1
|
645,795
|
CN1CCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
|
645,808
|
COc1ccc(OC)c(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
|
645,845
|
CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCC2
|
645,849
|
CCNC(=O)N1c2ccc(OC)cc2C(C)=CC1(C)C
|
645,868
|
CCOC(=O)c1c(-c2ccsc2)csc1N
|
645,872
|
CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
|
645,883
|
COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
|
645,917
|
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)nc3n2)cc1
|
645,939
|
COc1ccc(OC)c(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)c1
|
645,961
|
C/C(=N\Cc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
|
645,974
|
COc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
|
645,978
|
CCOc1ccc2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2c1
|
645,983
|
CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
|
645,992
|
Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C
|
645,997
|
O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1ccc(F)cc1
|
645,999
|
CC(C)CCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
|
646,013
|
N#CC1=C(N)Oc2c(ccc3cccnc23)C1c1cccnc1
|
646,020
|
COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
|
646,043
|
Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
|
646,066
|
N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C12C(=O)Nc1ccccc12
|
646,087
|
C=CCNC(=O)C1CCN(c2nc(C)cc(-c3ccccc3)n2)CC1
|
646,092
|
OCCCCNc1cccc2ccccc12
|
646,093
|
CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
646,109
|
Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC(C)C)CC2)n1
|
646,114
|
CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
|
646,121
|
CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1
|
646,131
|
Cc1ccc2[nH]c(=O)c(-c3noc(-c4ccncc4)n3)cc2c1
|
646,132
|
CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
|
646,133
|
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
|
646,141
|
COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1OC
|
646,144
|
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1
|
646,149
|
CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-n3nc(C)cc3C)c3ccccc23)n1
|
646,152
|
O=C(CCCOc1ccc(Cl)cc1Cl)NCCCO
|
646,164
|
CCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1
|
646,175
|
COc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1
|
646,178
|
CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
|
646,180
|
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
|
646,207
|
COc1ccc(CSc2nnc(C)n2N)cc1
|
646,211
|
CCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1C
|
646,223
|
N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
|
646,234
|
CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCOCC3)cc2c1
|
646,239
|
O=c1[nH]c2cc3c(cc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccccc1)OCCO3
|
646,268
|
Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1
|
646,279
|
CN(C)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
|
646,280
|
CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1
|
646,283
|
COC(=O)c1ccccc1NC1OC(=O)c2ccccc21
|
646,285
|
N#Cc1c2c(c(NCCN3CCOCC3)n3c1nc1ccccc13)CCCC2
|
646,289
|
COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC
|
646,296
|
Cc1ccc(-n2c(C)cc(C)c(C#N)c2=O)cc1Cl
|
646,298
|
Cc1nc2ccc(NC(=O)N3CCC(c4ccccc4)C3)cc2nc1C
|
646,304
|
Cc1ccc2nsnc2c1S(=O)(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
646,306
|
COc1cc2cc(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC
|
646,320
|
Cc1ccc(-c2ccc(C(=O)O)[nH]2)cc1
|
646,321
|
COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
|
646,338
|
Cc1nc(Nc2ccc3c(c2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
|
646,357
|
CCOc1cc(-c2nc3ccccn3c2NCC2CCCO2)ccc1O
|
646,368
|
CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
|
646,378
|
O=C(c1ccco1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
|
646,383
|
COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
|
646,391
|
COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1
|
646,405
|
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
|
646,408
|
COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3)cc2c1
|
646,411
|
Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C
|
646,413
|
COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4)CC3)cc2c1
|
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