CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,998,815
|
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C1CCCC1
|
2,998,819
|
CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccn1
|
2,998,825
|
COCCn1c(-c2ccc(-c3ccccc3Cl)o2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
|
2,998,831
|
Cc1ccnc(NC(=O)COC(=O)C2COc3ccccc3O2)n1
|
2,998,838
|
CC(C)NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N
|
2,998,839
|
N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1
|
2,998,855
|
CCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(S(N)(=O)=O)ccc21
|
2,998,857
|
CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1
|
2,998,870
|
Cc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12
|
2,998,877
|
CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl
|
2,998,884
|
Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
|
2,998,894
|
O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
|
2,998,897
|
COc1cc(C2N=C(c3ccccc3)NO2)cc(Br)c1O
|
2,998,914
|
CCCN(CCC)c1nc(C)cc(C(C#N)c2nc3ccccc3o2)n1
|
2,998,918
|
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)noc1C)n2CCC
|
2,998,924
|
CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1
|
2,998,930
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC1CCCCC1=O
|
2,998,952
|
C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
|
2,998,976
|
COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1ccco1)N(C)C
|
2,998,988
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21
|
2,998,990
|
Cc1ccc(C(CC(=O)c2ccco2)SCCO)cc1
|
2,999,012
|
Cc1ccc(/N=C/c2nc(-c3ccco3)oc2O)cc1
|
2,999,019
|
N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1
|
2,999,035
|
CC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3nc(C)cc3C)cc1)OCO2
|
2,999,044
|
COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
|
2,999,056
|
CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1
|
2,999,086
|
COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1
|
2,999,128
|
O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2
|
2,999,132
|
CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1
|
2,999,145
|
COC(=O)c1ccc(C2C3=C(Nc4nnnn42)c2ccccc2OC3)cc1
|
2,999,151
|
CCC1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC(C)=N3)O1
|
2,999,154
|
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
|
2,999,160
|
N#CCSc1ncnc2sc3c(c12)CCC3
|
2,999,161
|
COc1ccc(N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)cc1
|
2,999,163
|
O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1
|
2,999,167
|
COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
|
2,999,175
|
Fc1ccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
|
2,999,178
|
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12
|
2,999,179
|
Cc1cc2nnc(SC3CCOC3=O)n2c2ccccc12
|
2,999,184
|
O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1
|
2,999,185
|
CC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
|
2,999,197
|
Cc1cc(C)n2cc(CSc3nnnn3C)nc2n1
|
2,999,203
|
Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCCn3ccnc3)cc12
|
2,999,206
|
COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1
|
2,999,226
|
CCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21
|
2,999,237
|
CCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC
|
2,999,241
|
N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O
|
2,999,250
|
Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1
|
2,999,259
|
Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(CCCC1=O)N2
|
2,999,309
|
CN(C)c1cccc(C(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)c1
|
2,999,311
|
CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
|
2,999,323
|
CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1
|
2,999,325
|
Cc1ccc(Oc2ccc(OCC(=O)NC(C)C(=O)O)cc2)cc1
|
2,999,336
|
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3
|
2,999,350
|
O=C(C1COc2ccccc2O1)N1CCc2ccccc21
|
2,999,362
|
O=C(CSc1n[nH]c(-c2ccncc2)n1)NC1CCS(=O)(=O)C1
|
2,999,370
|
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
|
2,999,384
|
Cc1ccsc1C1NC(=O)c2ccccc2N1
|
2,999,406
|
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
|
2,999,423
|
COc1cc(C(=O)OCC(=O)NC2CCCC2)cc(NC(=O)c2ccco2)c1OC
|
2,999,424
|
COC(=O)c1ccc(COc2ccc(C3C4=C(CCCC4=O)Nc4onc(C)c43)cc2)cc1
|
2,999,428
|
CN(C)CCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2
|
2,999,448
|
O=C1CCC(C(=O)Nc2ccc(OC(F)F)cc2)N1
|
2,999,453
|
CC(=O)c1sc(-c2c(C)nc3sccn23)nc1C1CCCC1
|
2,999,454
|
CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2N)C1
|
2,999,457
|
CN(CC(O)COCc1cccs1)C1CCCCC1
|
2,999,462
|
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
|
2,999,493
|
c1ccc(Cn2c(SCc3cn4cccnc4n3)nnc2-c2ccco2)cc1
|
2,999,501
|
CC1CCCCN1CC(=O)NCc1ccc2c(c1)OCO2
|
2,999,502
|
Cc1ccc(NC(=O)COC(=O)C2CC2C)c(S(=O)(=O)N2CCCCC2)c1
|
2,999,504
|
COc1ccc2c(CC(=O)Nc3nnc(C4CC4)s3)coc2c1
|
2,999,507
|
Cn1c(C(C#N)C2=C(Cl)C(=O)N(c3ccccc3)C2=O)nc2ccccc21
|
2,999,527
|
O=S1(=O)NC2CCCCCN2c2ccc(F)cc21
|
2,999,554
|
COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
|
2,999,558
|
CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21
|
2,999,559
|
O=c1c2ccccc2c(/C=N/c2ccc(Cl)cn2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1
|
2,999,561
|
CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N
|
2,999,581
|
COc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
|
2,999,584
|
O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12
|
2,999,597
|
COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2
|
2,999,615
|
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCC1CCCO1
|
2,999,621
|
Cc1cc(-c2ccccc2)nc2[n+]1CCN2C
|
2,999,639
|
Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)N3CCOCC3)c12
|
2,999,640
|
CCCCn1c(=O)n(C)c(=O)c2c(C(F)(F)F)cc(-c3ccncc3)nc21
|
2,999,646
|
CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)c2c(n(C)c(=O)n(C)c2=O)N1
|
2,999,649
|
CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC
|
2,999,671
|
CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
|
2,999,689
|
COc1cc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
|
2,999,719
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-]
|
2,999,723
|
c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21
|
2,999,742
|
COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
|
2,999,766
|
COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1
|
2,999,771
|
COC(=O)C1CCN(Cc2cc(=O)oc3cc(OC)ccc23)CC1
|
2,999,789
|
Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cc(C)on2)cc1
|
2,999,796
|
Cc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)NC(=O)C32)cc1
|
2,999,799
|
CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC)C1
|
2,999,819
|
Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12
|
2,999,847
|
CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N
|
2,999,859
|
COc1ccc(-n2cnnc2SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
|
2,999,862
|
Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12
|
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