CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,952,290
|
OCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
|
2,952,393
|
CC(=O)CC(=O)N/C(=N\C1CCCCC1)Nc1nc(C)cc(C)n1
|
2,952,399
|
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1
|
2,952,468
|
Cc1ccc(-c2nnc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)c3ccccc23)cc1
|
2,952,993
|
O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCC1CCCO1
|
2,953,071
|
Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2
|
2,953,497
|
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
2,953,653
|
Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12
|
2,953,998
|
Cc1nnc2sc(-c3ccc(NC(=O)c4cccnc4)cc3)nn12
|
2,954,536
|
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
|
2,954,542
|
CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1
|
2,955,775
|
CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O
|
2,956,090
|
COc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1OC
|
2,956,787
|
CC(NC(=O)Nc1ccc(F)cc1F)c1ccncc1
|
2,957,013
|
O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1
|
2,957,275
|
CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1
|
2,957,770
|
O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2
|
2,957,809
|
COCCCNC(CC(=O)Nc1ccc(OC)cc1OC)C(=O)O
|
2,957,910
|
O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3s1)N2
|
2,958,276
|
O=C1CC(c2ccccc2)Cc2nc(NCc3ccco3)ncc21
|
2,958,417
|
O=C(Nc1nnc(C2CCCO2)s1)c1cccs1
|
2,958,453
|
O=C(CC1NC(=O)NC1=O)Nc1cccc2ccccc12
|
2,958,466
|
CCCOc1ccc(NC(=O)C2CC(=O)N3CCCN=C3S2)cc1
|
2,958,864
|
CCOC(=O)c1c(C2COc3ccccc3O2)csc1NC(=O)c1ccco1
|
2,959,022
|
CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1
|
2,959,108
|
Cc1ccc2cccc(S(=O)(=O)NC3CCS(=O)(=O)C3)c2n1
|
2,959,486
|
CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1
|
2,959,607
|
N#CC1=C(N)N2C(=C(C#N)C13CCN(Cc1ccccc1)CC3)Nc1ccccc12
|
2,960,085
|
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
|
2,961,465
|
CCC(NC(=O)c1ccccc1O)c1ccccc1
|
2,961,755
|
O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21
|
2,961,898
|
CCOC(=O)CCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2
|
2,962,263
|
COC(=O)c1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1
|
2,962,447
|
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1
|
2,962,503
|
COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O
|
2,962,539
|
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
|
2,962,554
|
CCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
|
2,962,844
|
CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O
|
2,963,128
|
CCOC(=O)C1CCCN(C(=O)c2ccccc2SCCOC)C1
|
2,963,304
|
Cc1cccc2sc(NC(=O)C3CCCO3)nc12
|
2,963,324
|
CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1
|
2,963,489
|
CCOCCCn1c(=N)c(C(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc21
|
2,963,490
|
CC1CC(C)CN(c2oc(-c3ccco3)nc2C#N)C1
|
2,963,502
|
COc1ccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1OC
|
2,963,573
|
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC1
|
2,964,189
|
O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1
|
2,964,345
|
COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1
|
2,964,399
|
O=C(NCc1ccco1)C1CC(=O)N(c2ccc(F)cc2)C1
|
2,965,257
|
Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O
|
2,965,617
|
CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)CC2)cc1
|
2,965,665
|
Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
|
2,966,212
|
O=[N+]1C=C(c2cc3ccccc3o2)N([O-])C2CCCCC21
|
2,966,346
|
CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
|
2,966,874
|
CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1
|
2,967,238
|
CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(CC(c3ccco3)CC2=O)N1
|
2,967,430
|
CC(=O)Nc1cc2c(cc1C(=O)C(C)C)OCCO2
|
2,967,727
|
COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccccc2)cc1
|
2,968,194
|
O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1
|
2,968,499
|
O=C(O)C1CCCCC1C(=O)NCCc1ccc(Cl)cc1
|
2,968,626
|
CCc1ccccc1N1CC(C(=O)O)CC1=O
|
2,968,832
|
COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2C
|
2,969,061
|
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1
|
2,969,065
|
O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2
|
2,969,089
|
O=C1Nc2ccccc2C12Nc1ccccc1-c1nc3ccccc3n12
|
2,969,119
|
CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
|
2,969,255
|
Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCCc4ccccc43)ccc12
|
2,969,258
|
Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1
|
2,969,673
|
CCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OCC)C(c3ccco3)C2)C1c1ccccn1
|
2,969,873
|
O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1
|
2,970,016
|
COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C
|
2,970,101
|
CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
|
2,970,117
|
O=C(CCC1COc2ccccc2O1)Nc1cccnc1
|
2,970,179
|
CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F
|
2,970,261
|
Cc1occc1C(=O)NC1CCCc2ccccc21
|
2,970,970
|
COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2
|
2,971,094
|
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1
|
2,971,196
|
CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1
|
2,971,348
|
CN(C(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2
|
2,971,432
|
O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1
|
2,972,662
|
CCOc1ccc2nc(C(C)O)[nH]c2c1
|
2,972,664
|
CCOC(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
|
2,974,300
|
CCCC(=O)NCc1nc2ccccc2n1C
|
2,974,397
|
CC1Cn2c(nnc2-c2cc3ccccc3cc2O)S1
|
2,974,735
|
CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)C1
|
2,976,031
|
CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1
|
2,976,262
|
CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)s1
|
2,976,988
|
CC(C(=O)Nc1ccc2c(c1)OCO2)N(c1ccc(Cl)cc1)S(C)(=O)=O
|
2,977,127
|
O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1
|
2,978,175
|
COC(=O)C1=C(C)Nc2nnnn2C1c1ccco1
|
2,980,436
|
COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
|
2,980,779
|
CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1
|
2,980,791
|
COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F
|
2,980,950
|
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccnc2)cc1C
|
2,981,828
|
O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
|
2,982,131
|
O=C1CC(c2ccco2)CC2=C1C(c1ccccc1)n1nc(C(F)(F)F)nc1N2
|
2,982,265
|
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO
|
2,983,142
|
O=C1CC(c2cccs2)CC2=C1C(c1ccccc1)n1ncnc1N2
|
2,983,278
|
COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1cc(C)ccc1C
|
2,983,518
|
CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
|
2,984,783
|
CC(C(=O)O)N1C(=O)c2cccc3cccc1c23
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.