CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
2,999,864 | O=C(CCOc1ccccc1)NCC(c1ccco1)N1CCCCC1 |
2,999,875 | CC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1 |
2,999,887 | COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CCC3)cc1 |
2,999,890 | CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
2,999,936 | COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1 |
2,999,943 | CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccccc1 |
2,999,946 | COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1 |
2,999,948 | Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N |
2,999,958 | Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1 |
2,999,959 | COc1ccccc1COCC(O)CNCC1(N2CCCCC2)CCCCC1.O=C(O)C(=O)O |
2,999,990 | CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C |
3,000,018 | CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21 |
3,000,022 | CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21 |
3,000,025 | COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1 |
3,000,028 | COc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC |
3,000,047 | CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2 |
3,000,058 | c1cncc(C2Nc3ccccc3-c3nc4ccccc4n32)c1 |
3,000,076 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1 |
3,000,089 | COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1 |
3,000,110 | O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 |
3,000,130 | CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1 |
3,000,167 | O=C(Nc1nccs1)c1cc(N2CCOCC2)nc2ccccc12 |
3,000,168 | Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1 |
3,032,277 | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 |
3,046,034 | C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 |
3,055,941 | Cc1ccc2c(c1)c1c3n2CCN=C3CCC1 |
3,080,182 | COc1ccc2c(c1)cc1n2CCN=C1N |
3,080,187 | COc1ccc2c(c1)cc1n2CCN2CCCN=C12 |
3,098,234 | CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S |
3,106,028 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C/N(C)C |
3,124,675 | CCCn1c(=C(C#N)C#N)s/c(=C2\C=Cc3ccccc3N2CC)c1=O |
3,162,354 | O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1 |
3,162,372 | Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2 |
3,162,382 | COC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1 |
3,232,584 | CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1 |
3,232,590 | COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21 |
3,232,592 | CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 |
3,232,594 | CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)CC1 |
3,232,596 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,232,612 | COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccs3)c2=O)cc1 |
3,232,624 | COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)c1 |
3,232,626 | COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1 |
3,232,627 | O=c1c(-c2cccs2)nc2cncnc2n1-c1ccccc1 |
3,232,636 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 |
3,232,650 | COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1 |
3,232,662 | COc1ccc(-c2nc3cnc(OC)nc3n(C3CC3)c2=O)cc1 |
3,232,697 | O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1 |
3,232,699 | CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,232,700 | CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1 |
3,232,701 | CCNc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1 |
3,232,708 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 |
3,232,723 | Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21 |
3,232,726 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21 |
3,232,738 | O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1 |
3,232,739 | O=c1cnc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 |
3,232,765 | COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21 |
3,232,773 | CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,232,777 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1 |
3,232,783 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCNCC3)nc21 |
3,232,790 | CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1 |
3,232,792 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1 |
3,232,802 | COCCn1c(=O)c(-c2cccs2)nc2cnc(OC)nc21 |
3,232,809 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3cccc(OC)c3)nc21 |
3,232,810 | CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(Cc3cccc(OC)c3)c2n1 |
3,232,811 | CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1 |
3,232,813 | COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)c1 |
3,232,814 | COc1ccc(-c2nc3cnc(OC)nc3n(C)c2=O)cc1 |
3,232,831 | O=C(c1csnn1)N1CCC2(CCCN(c3ccccc3)C2)CC1 |
3,232,835 | COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)cc1 |
3,232,836 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCOC)c2n1 |
3,232,840 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCC#N)c2n1 |
3,232,847 | COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1 |
3,232,852 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1 |
3,232,854 | N#Cc1cccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)c1 |
3,232,855 | CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1 |
3,232,857 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,232,861 | N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1 |
3,232,869 | COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)cc1 |
3,232,876 | Cc1nc2cnc(N(C)C)nc2n(CCC#N)c1=O |
3,232,898 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,232,915 | COc1ccccc1CNc1ncncc1-c1ccccc1CN(C)C |
3,232,926 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 |
3,232,929 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1 |
3,232,935 | CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1 |
3,232,941 | COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1 |
3,232,946 | CCNc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1 |
3,232,952 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,232,965 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1 |
3,232,974 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21 |
3,232,976 | CCNc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1 |
3,232,979 | c1ccc(CNc2ncncc2-c2ccoc2)cc1 |
3,232,987 | CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1 |
3,232,997 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(-c3ccccc3)c2n1 |
3,233,003 | Cc1nc2cnc(N3CCNCC3)nc2n(C)c1=O |
3,233,009 | COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OCc4ccccc4)nc32)c1 |
3,233,012 | CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12 |
3,233,013 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1 |
3,233,014 | CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,024 | CCNc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1 |
3,233,025 | CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1 |
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