CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,311,595
|
Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12
|
2,311,868
|
O=P1(c2ccccc2)C=Cn2c1cc1c2CCCC1
|
2,312,372
|
Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O
|
2,313,925
|
CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O
|
2,314,340
|
COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O
|
2,314,524
|
CCCCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
|
2,314,879
|
CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
|
2,316,674
|
CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
|
2,318,690
|
Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
|
2,318,694
|
Cn1cnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
|
2,320,560
|
Cc1cc(C)n2nc3ccccc3c2n1
|
2,321,209
|
O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
|
2,321,890
|
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1
|
2,322,434
|
O=c1nc2scc(-c3ccccc3)n2c2ccccc12
|
2,322,451
|
COCCNC(=O)c1snc2ccc(Cl)cc12
|
2,322,798
|
O=c1nc2n(c3sc4c(c13)CCC4)Cc1ccccc1-2
|
2,323,616
|
Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
|
2,323,827
|
CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21
|
2,324,510
|
COP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
|
2,324,605
|
CN1C(=O)N(C)C(=O)C2(Sc3ccccc3C2=O)C1=O
|
2,324,656
|
C/N=C(/Nc1cc(C)nn1CCC#N)c1ccccc1F
|
2,324,877
|
COc1ccc(-c2cc(=O)c3ccccc3s2)cc1
|
2,325,684
|
COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O
|
2,325,795
|
CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C
|
2,326,307
|
CCOC(=O)c1s/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
|
2,327,228
|
O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
2,328,568
|
CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
|
2,328,849
|
CCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
|
2,329,112
|
O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1
|
2,329,114
|
O=C(NCCO)c1cccc(S(=O)(=O)N2CCCCC2)c1
|
2,330,063
|
CC(=O)c1sc(NC(=O)CN2C(=O)CCC2=O)nc1C
|
2,330,660
|
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1
|
2,331,868
|
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
|
2,332,761
|
O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(S(=O)(=O)N2CCOCC2)c1
|
2,334,417
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
|
2,341,870
|
Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
|
2,342,919
|
O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1
|
2,345,962
|
Cc1cccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1
|
2,347,564
|
Cc1nn(-c2ccccc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
|
2,347,973
|
COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1
|
2,348,690
|
O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)nc2sccn12
|
2,349,173
|
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
|
2,349,636
|
O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1
|
2,354,012
|
COc1ccc2nc(NC(=O)c3ccc(-n4nc(C)cc4C)cc3)sc2c1
|
2,354,013
|
Cc1cc(C)n(-c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)n1
|
2,354,951
|
Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)on2)c1
|
2,354,969
|
Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1
|
2,356,187
|
Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCCC1
|
2,357,008
|
COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc1
|
2,357,360
|
O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1
|
2,358,042
|
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccco2)cc1OC
|
2,359,029
|
COc1cccc(N(C(=O)c2cccs2)c2nc3ccccc3s2)c1
|
2,360,931
|
Nc1cccc(-n2nncc2-c2ccc(Cl)cc2)c1
|
2,361,881
|
CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1
|
2,361,992
|
CCOC(=O)c1sc(NC(=O)c2ccc(Br)o2)cc1C
|
2,362,189
|
O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCCC1=CCCCC1
|
2,363,388
|
O=c1c2ccccc2n2cnnc2n1-c1ccccc1
|
2,365,388
|
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12
|
2,366,561
|
Nc1cccc2c1C(=O)N(C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O
|
2,366,734
|
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccccc2)nc2ccccc12
|
2,366,890
|
O=S1(=O)c2cccc3cccc(c23)N1Cc1nnc(-c2ccccc2Br)o1
|
2,367,722
|
Cc1nc2ccccc2nc1OCC(=O)N1CCN(c2ccccc2)CC1
|
2,367,968
|
CN1/C(=C\C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)C(C)(C)c2ccccc21
|
2,368,170
|
CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
|
2,368,254
|
O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
|
2,368,420
|
COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
|
2,368,608
|
CCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
|
2,369,071
|
CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1
|
2,369,083
|
CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
|
2,369,118
|
O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
2,369,564
|
Cc1ccc(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)nc1
|
2,370,267
|
COc1cccc2cc(-c3csc(CCn4nc(C)cc4C)n3)c(=O)oc12
|
2,371,784
|
Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3
|
2,371,846
|
CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C
|
2,372,872
|
c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1
|
2,372,914
|
Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1
|
2,374,894
|
O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O
|
2,376,140
|
COc1ccccc1OCCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
|
2,377,519
|
CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
|
2,377,913
|
Cc1noc(C)c1COC(=O)c1cc(=O)[nH]c2ccccc12
|
2,380,024
|
Cn1c(=O)c2cc(NC(=O)c3ccccc3Cl)c(=O)oc2n(C)c1=O
|
2,380,799
|
O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1
|
2,380,940
|
CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2CCOC
|
2,381,457
|
O=C(CN1C(=O)CCC1=O)Nc1ccc2c3c(cccc13)CC2
|
2,381,956
|
CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
|
2,383,751
|
O=C1c2ccccc2C(=O)N1CCCCSc1nnc2ccccn12
|
2,384,712
|
Brc1ccc(-c2nc3ccccc3s2)s1
|
2,385,021
|
Cc1cccc(-n2c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3c2=O)n1
|
2,387,645
|
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(=O)[nH]c2ccccc12
|
2,388,600
|
Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C
|
2,388,927
|
COc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
|
2,395,273
|
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C
|
2,399,644
|
O=c1c2ccccc2c(/C=N/CCCN2CCOCC2)c(O)n1Cc1ccccc1
|
2,402,094
|
CN(C)/C=c1\sc2c(C#N)cc(C(=O)c3ccc(Br)cc3)n2c1=O
|
2,404,328
|
O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
|
2,415,016
|
O=C(O)CCCNS(=O)(=O)c1ccc(NCc2ccccc2)c(C(=O)O)c1
|
2,415,029
|
O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1
|
2,418,840
|
COc1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1
|
2,419,979
|
O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
|
2,421,435
|
Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12
|
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