CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
648,555 | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1 |
648,562 | O=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccc(F)cc2)nn1 |
648,571 | CCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
648,581 | Oc1ccc(CNc2ccc(F)cc2)c2cccnc12 |
648,585 | CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1 |
648,601 | COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3 |
648,602 | Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1 |
648,609 | CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)CC)cc2c1 |
648,613 | COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1 |
648,671 | CCC(=O)c1cc2c(cc1NC(=O)C(C)C)OCCO2 |
648,675 | Cc1ccc(C)c2nc(N3CCCC3)c(C#N)cc12 |
648,683 | N#Cc1cnc(SCC(=O)c2ccccc2)nc1N |
648,686 | Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1 |
648,734 | COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1 |
648,743 | CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2ccccc2c1=O |
648,748 | Cc1ccc2nc3c(c(N)c2c1)CCN3c1ccccc1.O=C(O)C(=O)O |
648,792 | Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2 |
648,795 | COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 |
648,825 | Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2 |
648,826 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1 |
648,831 | Cc1nn2c(N)csc2nc1=O |
648,834 | COc1ccc2c3c(cccc13)OCC2=O |
648,835 | NC(=O)C1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1 |
648,836 | Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1 |
648,854 | COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N1CCC(Cc2ccccc2)CC1 |
648,861 | CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N |
648,862 | Cn1ncc2c(Nc3ccc(-c4ccccc4)cc3)ncnc21 |
648,864 | O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 |
648,869 | CCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1 |
648,873 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2nsnc12 |
648,889 | CN1C(=O)c2ccccc2N(C)C1c1ccc2c(c1)OCO2 |
648,892 | Cc1cc(C)c2cc(C#N)c(N3CCCC3)nc2c1 |
648,904 | CC(C)N1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCCC1 |
648,923 | COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 |
648,925 | O=C(NC1CCCCC1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 |
648,934 | CCOc1ccccc1NC(=O)CSc1nnc2c(CC)c(C)nc(N)n12 |
648,939 | Cc1cc(C)c2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1 |
648,952 | CCOC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C |
648,953 | COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1 |
648,954 | CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1 |
648,957 | CC1Cc2ccccc2N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2 |
648,983 | CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21 |
648,986 | Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c12 |
648,987 | CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2 |
648,990 | O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccccc1 |
649,026 | Cc1cc2n(n1)C(c1sccc1C)Nc1ccccc1-2 |
649,027 | COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)CC2CCCO2)cc1 |
649,028 | CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C |
649,040 | CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1 |
649,053 | CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N |
649,058 | CCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)cc2c1 |
649,080 | Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1 |
649,088 | COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)c1 |
649,108 | COc1cccc(-n2nnnc2SCC(=O)c2cc(OC)ccc2OC)c1 |
649,113 | Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1 |
649,129 | CCN1CCCC1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)NC1CCCCC1 |
649,143 | Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1 |
649,155 | COCCn1nnnc1CN1C2CCCC1CC(NC(C)=O)C2 |
649,167 | CCn1c(=N)c(C(=O)OC)cc2c(=O)n3ccccc3nc21 |
649,173 | CCCn1c(CCC(=O)O)ccc1-c1cccs1 |
649,189 | COCC(=O)Nc1nnc(-c2cccs2)s1 |
649,192 | CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC |
649,193 | COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1 |
649,195 | CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1 |
649,233 | CCCN1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1 |
649,247 | Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(=O)[nH]c12 |
649,249 | NC(=O)c1ccccc1/N=C/c1ccccn1 |
649,254 | Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4cccnc4)c3nc12 |
649,257 | CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1C |
649,286 | Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12 |
649,288 | COCCNC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1 |
649,289 | CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(CC)c3nnnn3C(C)(C)CC)cc2c1 |
649,302 | COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2c1 |
649,303 | CCCOC(=O)c1cc(=O)[nH]c2ccccc12 |
649,326 | CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC |
649,341 | O=S(=O)(CCn1cccc1)CCn1cccc1 |
649,348 | CCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1 |
649,350 | CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1 |
649,351 | CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1 |
649,356 | Cn1c(CN2CCC(C(N)=O)CC2)c(C#N)c2ccccc21 |
649,377 | Cc1ccc2cc(C)c(SCC#N)nc2c1 |
649,378 | Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CCCO3)nc2c1 |
649,393 | O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O |
649,406 | COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1 |
649,411 | COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1 |
649,434 | CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nccs2)c1 |
649,449 | O=C(c1cccs1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 |
649,450 | CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1 |
649,452 | COc1ccccc1C(=O)N1CCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1 |
649,462 | Cc1cc(N2CCOCC2)n2nc(-c3cccc(F)c3)cc2n1 |
649,468 | O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21 |
649,492 | Cn1c(-c2ccco2)nc2cc3ccccc3cc21 |
649,520 | COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 |
649,542 | CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1 |
649,581 | N#Cc1c(N)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 |
649,586 | CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12 |
649,587 | CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1 |
649,590 | COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1 |
649,591 | COC(=O)CCC(=O)c1oc2ccccc2c1N |
649,616 | COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2 |
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