CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
1,045,009
|
COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4F)CC3)cc2c1
|
1,045,636
|
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
|
1,046,667
|
CCOC(=O)c1cn2c3c(c(F)c(F)c(F)c3c1=O)SC(N1CCCC1)=N2
|
1,048,410
|
COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C
|
1,048,485
|
CCOc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
|
1,051,383
|
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C(C)C)c3nc12
|
1,068,610
|
CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1
|
1,069,526
|
O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1
|
1,069,530
|
O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1
|
1,069,844
|
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
|
1,071,980
|
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3
|
1,077,411
|
COC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N
|
1,078,123
|
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCc1ccco1
|
1,080,188
|
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12
|
1,080,599
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21
|
1,081,378
|
O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N1CCOCC1
|
1,081,839
|
CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
|
1,082,867
|
COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC
|
1,082,908
|
O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1
|
1,083,226
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
|
1,085,106
|
O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2
|
1,085,418
|
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
|
1,085,585
|
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
1,085,594
|
Cc1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C
|
1,086,433
|
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccccn1
|
1,086,994
|
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)cc1
|
1,087,003
|
Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4ncc3c2n(C)c1=O
|
1,087,209
|
c1cc(CNc2ccc3c(c2)OCO3)ccn1
|
1,088,622
|
CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1OC
|
1,088,691
|
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1
|
1,090,648
|
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc2c(c1)OCO2
|
1,090,894
|
CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1
|
1,091,520
|
COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
|
1,091,589
|
CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
|
1,091,686
|
CCn1nnc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)n1
|
1,091,853
|
COc1ccc(-n2nc3ccc(NS(C)(=O)=O)cc3n2)cc1Cl
|
1,091,870
|
COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2ccncc2)n1
|
1,092,037
|
COC(=O)c1ccc(C(=O)OC)c(NC2=NS(=O)(=O)c3ccccc32)c1
|
1,094,090
|
CCOC(=O)Cc1csc(NC(=O)CS(=O)(=O)Cc2ccccc2)n1
|
1,094,286
|
Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1
|
1,095,869
|
CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12
|
1,096,301
|
O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
|
1,112,348
|
COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
|
1,118,434
|
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23
|
1,130,523
|
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC2)c1O
|
1,131,627
|
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1
|
1,148,145
|
COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1OC
|
1,152,279
|
COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(O)c3CN1CC2
|
1,152,787
|
CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(C)s1)OCO2
|
1,156,035
|
Cc1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn2c1
|
1,161,055
|
O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1
|
1,165,981
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCOCC3)n2)cc1OC
|
1,166,022
|
COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC
|
1,167,246
|
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCc1ccco1
|
1,169,238
|
N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
|
1,179,237
|
O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1
|
1,179,274
|
O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
|
1,181,730
|
Brc1c(CSc2nc3ccccc3o2)nc2ncccn12
|
1,187,953
|
Cc1sc2c(c1C)CN(C1CC(C)(C)NC(C)(C)C1)CN2C(=O)c1ccco1
|
1,190,244
|
Cc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
|
1,191,454
|
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NCCN1CCOCC1
|
1,192,842
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4ccco4)ccc1c23
|
1,201,903
|
COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
|
1,204,923
|
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)cc1
|
1,207,936
|
CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)cc1
|
1,207,987
|
c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1
|
1,208,332
|
COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
|
1,210,875
|
CC(=O)c1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1
|
1,212,755
|
Cc1cc(=O)oc2cc(NC(=O)CCCC(=O)O)ccc12
|
1,219,642
|
O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
1,219,643
|
O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
1,222,713
|
Cn1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc(=O)n(C)c1=O
|
1,223,566
|
Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
|
1,224,535
|
COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1
|
1,231,048
|
CCCC(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
|
1,234,059
|
c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
|
1,235,115
|
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncccc4C)ccc1c23
|
1,242,012
|
O=C1Nc2ccc(S(=O)(=O)NCCC3=CCCCC3)c3cccc1c23
|
1,242,027
|
Cc1cccc(CNC(=O)c2ccccc2N)c1
|
1,242,143
|
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1
|
1,242,440
|
CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1
|
1,242,616
|
COC(=O)Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O
|
1,242,618
|
COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccco3)cc2oc1=O
|
1,242,767
|
COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC
|
1,242,771
|
CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
|
1,242,785
|
COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1
|
1,243,722
|
O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1
|
1,244,077
|
COc1ccc(CCC(=O)NCc2cnn(C)c2)cc1
|
1,244,099
|
CCOC(=O)c1c(NC(=O)c2csc(C)c2)sc(C(C)=O)c1C
|
1,244,132
|
CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1
|
1,244,346
|
CCCc1cc(C(N)=O)c(NC(=O)c2cc(C)on2)s1
|
1,244,442
|
COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1
|
1,244,663
|
CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1
|
1,244,933
|
CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccco3)c2CO1
|
1,245,150
|
COc1ccc(-c2csc(NC(=O)c3cc(C)on3)c2C#N)cc1OC
|
1,245,304
|
Cc1sc(NC(=O)c2ccc(Cl)s2)c(C(N)=O)c1C
|
1,245,321
|
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)on1
|
1,245,572
|
O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2)c1ccco1
|
1,245,861
|
O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
|
1,245,929
|
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccnc1
|
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