CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
654,227
|
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1
|
654,231
|
N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
|
654,240
|
Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCOCC4)n3n2)cc1
|
654,285
|
N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3
|
654,290
|
COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1
|
654,299
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CC(C)OC(C)C3)n2)cc1OC
|
654,307
|
COC(=O)CSc1nc2cc(C)ccc2cc1C#N
|
654,311
|
CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
|
654,325
|
CN(C(=O)c1ccc(NC(=O)c2cnccn2)cc1)C1CCCCC1
|
654,352
|
CCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
|
654,361
|
CN1CCc2cc3c(c4c2C1CC41CCC(=NO)CC1)OCO3
|
654,365
|
CCCN1c2cccc3cccc(c23)S1(=O)=O
|
654,369
|
Cc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
|
654,405
|
COc1ccccc1N1C(=O)c2ccccc2NC1c1ccncc1
|
654,411
|
CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
|
654,413
|
CCOC(=O)C1Cc2cc3c(cc2C1=O)CC(C(=O)OCC)C3=O
|
654,428
|
O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccs1
|
654,450
|
O=C(NCc1ccco1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
|
654,458
|
COc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC
|
654,473
|
CCOc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1
|
654,480
|
CCCCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
|
654,482
|
O=c1c2ccccc2nc2c3ccccc3ncn12
|
654,501
|
COc1ccc(OC)c(C(=O)CSc2nnnn2C)c1
|
654,517
|
COc1ccc(-c2nsc3c(N4CCN(S(=O)(=O)c5ccccc5)CC4)ncnc23)cc1
|
654,548
|
CCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1
|
654,560
|
CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1cccc(C)c1
|
654,575
|
O=CN(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
|
654,577
|
Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
|
654,584
|
CCNc1cccc2c1C(=O)N(C)C2=O
|
654,596
|
O=c1oc2ccccc2cc1-c1cn2cccnc2n1
|
654,607
|
CN(C)S(=O)(=O)n1cnc2ccccc21
|
654,627
|
N#Cc1c(F)cccc1N1CCOCC1
|
654,628
|
O=c1cnc2ccccc2n1CC1CCCCC1
|
654,636
|
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
|
654,639
|
CC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1
|
654,640
|
COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C)o1
|
654,648
|
C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1
|
654,662
|
Cc1ccc2occ(C(c3nnnn3C3CCCC3)N3CCOCC3)c(=O)c2c1
|
654,688
|
COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
|
654,691
|
CCc1cc2c(NCCC(=O)O)nc(C)nc2s1
|
654,700
|
COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccs3)o2)c1
|
654,701
|
CCCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1
|
654,712
|
COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
|
654,761
|
Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
|
654,767
|
COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
|
654,771
|
Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O
|
654,772
|
CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(C)=O)cc2c1
|
654,777
|
Cc1ccc2nc(NCCO)nc(-c3ccccc3)c2c1
|
654,781
|
CCC(C)(C)N1CC(=O)N(Cc2ccccc2)C(c2ccc(OC)cc2)C1=O
|
654,782
|
Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1
|
654,784
|
COc1ccc(-c2nc3c(=O)n(C)c(=O)[nH]c3n2CCc2ccccc2)cc1
|
654,786
|
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)N1CCCCC1
|
654,807
|
COC(=O)c1c(C(=O)OC)c2ccncn2c1Cl
|
654,822
|
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccc(F)cc2)CC1
|
654,835
|
CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
|
654,836
|
COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1
|
654,838
|
CCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
654,852
|
CCOC(=O)c1ccccc1NC1OC(=O)c2ccccc21
|
654,880
|
COc1cccc2c(=O)c3c(cnn3C)n(C)c12
|
654,881
|
Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)cc2c1
|
654,898
|
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1
|
654,916
|
CCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1
|
654,917
|
COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC
|
654,928
|
CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
|
654,930
|
CC1(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21
|
654,937
|
COc1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c(OC)c1
|
654,955
|
CS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
|
654,958
|
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCCc2ccccc21)OCO3
|
654,963
|
Nc1cc(N)nc(SCC(=O)NCC2CCCO2)n1
|
655,004
|
CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1
|
655,007
|
CC(C(=O)NCc1ccccc1)N(CCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
|
655,012
|
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1
|
655,018
|
NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N
|
655,029
|
Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1
|
655,034
|
COc1cc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)cc(OC)c1
|
655,040
|
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)NCc1ccco1
|
655,046
|
Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCc2ccco2)n1
|
655,077
|
CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)c[nH]n2c1=O
|
655,080
|
O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O
|
655,136
|
c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3
|
655,150
|
Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(=O)[nH]c2c1
|
655,151
|
Cc1cc2cc(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)c(=O)[nH]c2cc1C
|
655,169
|
Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
|
655,186
|
Cc1cc(NC(=O)CSc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cn2)no1
|
655,189
|
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
|
655,196
|
CCOc1ccccc1-n1c(SCC(=O)Nc2nccs2)nnc1-c1ccoc1C
|
655,198
|
CCC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
|
655,207
|
CCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
|
655,208
|
CCc1nn2c(N3CCOCC3)cc(C)nc2c1-c1ccc(F)cc1
|
655,220
|
O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCSCC1
|
655,231
|
CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2.O=C(O)C(=O)O
|
655,253
|
COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
|
655,262
|
CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1
|
655,274
|
CCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
|
655,277
|
CSc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1
|
655,340
|
Cc1cc(C)c(C#N)c(N2CCCC(C(N)=O)C2)n1
|
655,361
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)OC
|
655,362
|
COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c2ncccc12
|
655,388
|
CCOC(=O)c1c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)sc2c1CCCC2
|
655,408
|
CC(=O)NC1Sc2ccccc2N=C1c1ccccc1
|
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