CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
661,682
|
COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
|
661,690
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCCCC1C)OCO3
|
661,694
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CC(C)CC(C)C1)OCO3
|
661,698
|
COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccc(C(=O)O)cc2)c1
|
661,701
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
|
661,708
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
|
661,712
|
Clc1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)c1
|
661,713
|
COc1ccc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc1
|
661,714
|
CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12
|
661,730
|
COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1
|
661,731
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21
|
661,735
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21
|
661,744
|
COc1ccc2nc(SCC(=O)O)nc(C)c2c1
|
661,748
|
COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
|
661,750
|
CC(C)(C)OC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
|
661,751
|
C/C(=N\c1ccc(O)cc1)c1sc2ccccc2c1O
|
661,754
|
COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(CC4CCCO4)cnc32)c1
|
661,760
|
CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccccc2nc1N1CCCCC1
|
661,761
|
CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3
|
661,764
|
CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
|
661,771
|
COc1ccc2c(c1)c(=O)cc(C)n2CC(=O)NCc1ccco1
|
661,773
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(C)c2=N)cc1
|
661,774
|
CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21
|
661,781
|
COc1cccc(C2=CC(c3ccccc3)n3ncnc3N2)c1
|
661,782
|
CCOC(=O)COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21
|
661,783
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)cnc21
|
661,788
|
COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1
|
661,799
|
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
|
661,810
|
CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
|
661,814
|
COc1ccccc1Cn1c(-c2ccco2)nc2nc3ccccc3nc21
|
661,818
|
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(C)N1CCN(Cc2ccccc2)CC1
|
661,823
|
O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1
|
661,829
|
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N
|
661,838
|
Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
|
661,849
|
Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)cc1
|
661,852
|
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1
|
661,854
|
CCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21
|
661,856
|
Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2CC(C)C
|
661,867
|
Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
|
661,870
|
Clc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
|
661,874
|
Cc1nc2c(c(=O)n1Cc1ccccc1Cl)c1nc3ccccc3nc1n2Cc1ccco1
|
661,875
|
Cc1cc2c(c(=O)n1Cc1cccnc1)C(Cc1ccccc1)C(C#N)=C(N)O2
|
661,882
|
C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21
|
661,884
|
COc1cc2[nH]c3c(=O)n(CCN(C(C)C)C(C)C)cnc3c2cc1OC
|
661,893
|
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccccc1OC
|
661,894
|
Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O
|
661,897
|
CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
|
661,898
|
CC(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
|
661,900
|
O=C(c1coc(=O)c(Br)c1)N1CCOCC1
|
661,903
|
CCCc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
|
661,906
|
CN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1
|
661,910
|
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccncc1
|
661,911
|
Cc1ccc(N(CN2C(=O)C3CC=CCC3C2=O)C(=O)c2ccco2)cc1Cl
|
661,918
|
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F
|
661,919
|
CN1c2ccccc2-c2nc3ccccc3n2C1c1ccco1
|
661,924
|
C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21
|
661,941
|
CC1=CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
|
661,942
|
c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
|
661,947
|
c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1
|
661,950
|
CC1(C)Cc2c(sc3ncn4nc(CCC(=O)O)c(=O)nc4c23)CO1
|
661,953
|
COc1cc2[nH]c3c(=O)n(CCN4CCCCC4)cnc3c2cc1OC
|
661,955
|
CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2
|
661,960
|
COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1OC
|
661,962
|
Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1
|
661,970
|
COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1
|
661,972
|
Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C
|
661,973
|
Cc1nc2c(c(=O)n1CC1CCCO1)c1nc3ccccc3nc1n2CCC(C)C
|
661,974
|
c1ccc(Cn2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
|
661,991
|
COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2
|
662,002
|
c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
|
662,003
|
O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1CC1CCCO1
|
662,006
|
COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21
|
662,008
|
Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
|
662,009
|
c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1
|
662,010
|
CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)c(C)nc21
|
662,011
|
CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O
|
662,013
|
Cc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1
|
662,016
|
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C)CC1
|
662,017
|
COCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
|
662,021
|
CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
|
662,022
|
CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
|
662,029
|
COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
|
662,038
|
O=C(NCc1ccccn1)c1coc(=O)c(Br)c1
|
662,039
|
CCC(C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
|
662,049
|
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)o1
|
662,052
|
Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2nonc12
|
662,053
|
Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
|
662,056
|
c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
|
662,061
|
CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2
|
662,067
|
c1ccc2c(c1)NC(c1ccncc1)n1c-2nc2ccccc21
|
662,071
|
COc1ccc(C2NC3=C(CCC3)C3(C#N)C(OC)(OC)N=C(N)C23C#N)cc1
|
662,084
|
COc1cccc(C2=CC(c3ccc(C)cc3)n3ncnc3N2)c1
|
662,090
|
Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
|
662,092
|
COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1
|
662,095
|
COc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
|
662,100
|
CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3
|
662,118
|
CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
|
662,120
|
CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
|
662,152
|
COc1ccc(CCn2c(=N)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
|
662,165
|
CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO
|
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