ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
33953 | COc1cc2[nH]c3c(N4CCC(C)CC4)ncnc3c2cc1OC | [C][O][C][=C][C][NH1][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc2[nH]c3c7ncnc3c2cc16.N17CCC(C)CC1.CO5.O6C |
33954 | Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c15cnccn1.c17ccccc1.C6(=O)C47.C35=O.O34 |
33956 | c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | c15nc4c2ccccc2n1.c1ccc5nc1.N14CCOCC1 |
33957 | Cc1cc2sc3nc(=O)n(-c4ccccc4)c(=O)n3c2cc1C | [C][C][=C][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][C] | Cc1cc2sc3nc(=O)n5c(=O)n3c2cc1C.c15ccccc1 |
33958 | CCOC(=O)c1c(NC(=O)CC)sc2c1CC(C)CC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][=C][Ring1][#Branch2][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c17c6sc2c1CC(C)CC2.C4(=O)CC.C37=O.CC5.O35.N46 |
33959 | CCN(CC)c1ncnc2c1cnn2Cc1ccc(C)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ncnc2c1cnn26.c17ccc(C)cc1.N345.CC3.C4C.C67 |
33960 | c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | c17nc5c2ccccc2n1.c1ccc7nc1.c16ccco1.N45.C46 |
33961 | Cc1cc(=O)oc(C)c1C(=O)N1CC(C)OC(C)C1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | Cc1cc(=O)oc(C)c13.N12CC(C)OC(C)C1.C23=O |
33962 | O=C(NCc1ccccn1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c15ccccn1.O=C24.N23.C35 |
33963 | O=c1c(=Cc2ccncc2)sc2n1CN(c1ccc(F)cc1)CN=2 | [O][=C][C][=Branch1][#Branch2][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][N][Ring1][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=Ring1][=N] | O=c1c(=Cc2ccncc2)sc2n1CN3CN=2.c13ccc(F)cc1 |
33964 | COC(=O)c1cc(Br)c(=O)n(-c2cc(C)on2)c1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=Ring1][=C] | c14cc(Br)c(=O)n5c1.c15cc(C)on1.C34=O.CO3 |
33966 | CCc1nc2sc3c(c2c(=O)n1CCO)CCCC3 | [C][C][C][=N][C][S][C][=C][Branch1][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][O][C][C][C][C][Ring1][=N] | c15nc2sc3c(c2c(=O)n14)CCCC3.C4CO.CC5 |
33969 | O=C(NCCc1ccccc1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c15ccccc1.O=C24.C3C5.N23 |
33970 | O=C(Nc1nccs1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c13nccs1.O=C24.N23 |
33971 | Nc1nc(NC(=O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1 | [N][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(Cl)cc1Cl.Nc1nc4nn16.c16ccccc1.C35=O.N34 |
33973 | COC(=O)c1[nH]c2ccc(F)cc2c1NC(C)=O | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][Branch1][C][C][=O] | c16[nH]c2ccc(F)cc2c15.C36=O.C4(C)=O.CO3.N45 |
33975 | O=C(NCc1ccco1)c1coc(=O)c(Br)c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14coc(=O)c(Br)c1.c15ccco1.O=C24.N23.C35 |
33977 | Cc1cc(=O)oc2ccc(OCC(=O)N3CCc4ccccc43)cc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] | Cc1cc(=O)oc2ccc7cc12.N15CCc2ccccc21.C6C5=O.O67 |
33978 | O=c1cc(-c2ccccc2F)oc2ccc(F)cc12 | [O][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][Ring1][#Branch1] | O=c1cc3oc2ccc(F)cc12.c13ccccc1F |
33979 | COC(=O)c1sc2nc(-c3cccs3)ccc2c1N | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Ring1][=C][N] | c15sc2nc6ccc2c1N.c16cccs1.C45=O.CO4 |
33980 | COc1ccccc1NC(=O)C1CCOC(C)(C)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C15CCOC(C)(C)C1.c13ccccc14.C25=O.CO3.N24 |
33981 | Cc1ccc(Cn2ncc3c(N4CCC(C)CC4)ncnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][N][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | n16ncc2c5ncnc21.Cc1ccc7cc1.N15CCC(C)CC1.C67 |
33982 | O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccncc1 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][O][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc2oc3c(c2c1)CCCC3.c17ccncc1.O=C4C5.O56.N47 |
33983 | Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2nonc12 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1] | Cc1cc(=O)oc(C)c15.c14cccc2nonc12.C35=O.N34 |
33985 | O=C(Nc1cccc2ccccc12)c1coc(=O)c(Br)c1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2] | c14cccc2ccccc12.c15coc(=O)c(Br)c1.O=C35.N34 |
33986 | CC(C)CNc1ncnc2c1cnn2Cc1ccc(Cl)cc1 | [C][C][Branch1][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ncnc2c1cnn25.c16ccc(Cl)cc1.CC(C)C3.N34.C56 |
33987 | CC(C)(C)OC(=O)c1c(N)n(CCO)c2nc3ccccc3nc12 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][#Branch2] | c16c(N)n7c2nc3ccccc3nc12.CC5(C)C.C46=O.C7CO.O45 |
33988 | CC(=O)c1ccc(NC(=O)COc2ccc(C(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.c15ccc8cc1.C3(=O)C4.CC7=O.C8(C)=O.N36.O45 |
33989 | COc1cccc(-c2nc(N(C)CCO)c3ccccc3n2)c1O | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Branch1][O] | c17nc6c2ccccc2n1.c14cccc7c1O.N56C.C5CO.CO4 |
33990 | COc1ccc(C2=Nc3nnnn3C(c3ccccc3)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc(C2=Nc3nnnn3C(c3ccccc3)C2)cc15.CO4.O5C |
33992 | COc1ccc(C(=O)Nc2nc(N)n(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c16nc(N)n8n1.c18ccccc1.C47=O.CO5.N46 |
33995 | COc1ccc(C2=Nc3ncnn3C(c3ccccc3)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc(C2=Nc3ncnn3C(c3ccccc3)C2)cc15.CO4.O5C |
33997 | CCN(C(=O)c1c(C)cc(=O)oc1C)c1ccc2c(c1)OCO2 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16c(C)cc(=O)oc1C.c15ccc2c(c1)OCO2.N345.C36=O.CC4 |
33998 | O=c1cc(N2CCCCC2)nc2n1CCCS2 | [O][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][Ring1][N][C][C][C][S][Ring1][=Branch1] | O=c1cc3nc2n1CCCS2.N13CCCCC1 |
33999 | COc1ccc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.N14CCN5CC1.c18cccnc1.C47=O.C58=O.CO6 |
34000 | Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C | [C][C][O][C][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1oc2nc6nc(N)c2c1C.N14CCCCC1.C5C4=O.S56 |
34001 | COc1cccc(C2=Nc3ncnn3C(c3ccccc3OC)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c14cccc(C2=Nc3ncnn3C(c3ccccc35)C2)c1.CO4.O5C |
34002 | Cc1cc(=O)c2ccccc2n1CC(=O)Nc1ccccc1 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c2ccccc2n15.c14ccccc1.C5C3=O.N34 |
34003 | COc1ccc(C2=Nc3nnnn3C(c3cccs3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2=Nc3nnnn3C(c3cccs3)C2)cc1.CO4 |
34005 | COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][#C][C] | c16sc5c7c1C.C4(=O)C(C)C.C26=O.C37=O.CO2.N45.O3C |
34006 | CCSc1nnc2c3c4c(sc3ncn12)COC(C)(C)C4 | [C][C][S][C][=N][N][=C][C][C][=C][Branch1][N][S][C][=Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N] | c16nnc2c3c4c(sc3ncn12)COC(C)(C)C4.CC5.S56 |
34008 | CC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O | [C][C][=Branch1][C][=O][N][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | CC(=O)Nn1c5nc2ccccc2c1=O.c14ccccc1C.C35.O34 |
34009 | c1ccc(CNc2ncnc3c2[nH]c2ccccc23)nc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch1] | c15ncnc2c1[nH]c1ccccc12.c1ccc6nc1.C46.N45 |
34010 | CC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O | [C][C][=Branch1][C][=O][N][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | CC(=O)Nn1c5nc2ccccc2c1=O.c14ccccc1.C35.O34 |
34011 | Cc1cc(-c2ccccc2)nn1-c1nc2ccccc2c(=O)n1O | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][O] | c13nc2ccccc2c(=O)n1O.Cc1cc4nn13.c14ccccc1 |
34012 | NC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2 | [N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][=C][Ring1][S][C][C][C][Ring1][Branch1] | c17c5sc2c1CCC2.c16cccc(Cl)c1.NC7=O.C34=O.N35.N46 |
34013 | COc1cccc(C2=Nc3nnnn3C(c3ccccc3OC)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c14cccc(C2=Nc3nnnn3C(c3ccccc35)C2)c1.CO4.O5C |
34014 | CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][N][=C][Branch1][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2][C][O][Ring2][Ring1][C] | C15(C)Cc2c(sc3nc4n(C)c(=O)c23)CO1.CC5.N4C |
34015 | COc1cccc(C2=Nc3ncnn3C(c3cccs3)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=C][Ring2][Ring1][Ring2] | c14cccc(C2=Nc3ncnn3C(c3cccs3)C2)c1.CO4 |
34016 | CCCc1nc2sc3c(c2c(=O)n1N)CC(C)CC3 | [C][C][C][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][C][Branch1][C][C][C][C][Ring1][N] | c14nc2sc3c(c2c(=O)n1N)CC(C)CC3.CCC4 |
34017 | Cc1ccc(C2CC(c3ccccc3)=Nc3nnnn32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(C2CC(c3ccccc3)=Nc3nnnn32)cc1 |
34020 | O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15ccc(=O)oc1.N13CCN4CC1.c14ccc(F)cc1.O=C35 |
34022 | CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][S][Ring1][#Branch1] | c15c6[nH]c2ccc(O)cc12.c16ccccc1.C35=O.CC4.O34 |
34023 | CC1(C)Cc2c(sc3nc(Cc4ccccc4)n(N)c(=O)c23)CO1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=C][S][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#C][C][O][Ring2][Ring1][#Branch1] | CC1(C)Cc2c(sc3nc5n(N)c(=O)c23)CO1.c16ccccc1.C56 |
34024 | COc1ccc(Nc2nc3nonc3nc2N2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15nc2nonc2nc16.c14ccc7cc1.N16CCOCC1.CO4.N57 |
34029 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C1CC1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c18[nH]c2ccc6cc2c17.C38=O.C49=O.C19CC1.CC5.O35.O6C.N47 |
34030 | N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCCC1 | [N][#C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccccc2nc14.N#CC6C3=O.N14CCCCC1.C15CC1.N35 |
34031 | CCOC(=O)c1c(C)n(CC(C)C)c2ccc(OC(C)=O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][C][Ring1][#Branch2] | c17c(C)n8c2ccc6cc12.C8C(C)C.C37=O.C4(C)=O.CC5.O35.O46 |
34033 | CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO | [C][C][C][N][C][=Branch2][Ring1][Ring2][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][N][Ring1][S][C][C][O] | CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N15.C5CO |
34034 | COc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][=C][Ring2][Ring1][Ring2] | c16nn2c7nnc2s1.c15cccc6c1.c17ccncc1.CO5 |
34035 | CC(C)Oc1cccc(C(=O)Nc2nnn(C)n2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C] | c15cccc7c1.c16nnn(C)n1.CC4C.C37=O.O45.N36 |
34036 | COC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][N] | c18ccc4c5c1.c17nnc8n1N.C3(=O)C6.CO3.S67.O4C.O5C |
34037 | c1ccc(-n2c(Cc3cccnc3)nc3cnccc32)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n16c4nc2cnccc21.c1ccc6cc1.c15cccnc1.C45 |
34039 | COc1cccc(C2CC(c3ccc(F)cc3)Nc3ncnn32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c14cccc(C2CC5Nc3ncnn32)c1.c15ccc(F)cc1.CO4 |
34041 | COC(=O)C1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c16c(Cl)cccc1Cl.C15CCN4CC1.C35=O.C46=O.CO3 |
34042 | CC1Cn2c(nc3sc4c(c3c2=O)CC(C)(C)OC4)S1 | [C][C][C][N][C][=Branch2][Ring1][O][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][S][Ring2][Ring1][Ring1] | CC1Cn2c(nc3sc4c(c3c2=O)CC(C)(C)OC4)S1 |
34043 | CC1CN(c2ncnc3c2[nH]c2ccc(F)cc23)CC(C)O1 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | c14ncnc2c1[nH]c1ccc(F)cc12.CC1CN4CC(C)O1 |
34044 | Cn1nnnc1SCC(=O)NCC(=O)c1ccccc1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nnnc16.c15ccccc1.C4C2=O.C3C5=O.S46.N23 |
34045 | Cc1ccc(C)c(NC2(C#N)C(=O)Nc3ccccc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][Ring2] | C14(C#N)C(=O)Nc2ccccc21.Cc1ccc(C)c5c1.N45 |
34046 | CC(C)(C)n1nnc(CCc2nnn(C(C)(C)C)n2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=N][C][Branch2][Ring1][Ring2][C][C][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][=N][Ring1][S] | n13nnc5n1.c16nnn4n1.CC3(C)C.C4(C)(C)C.C5C6 |
34047 | CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)NC(C)C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c19[nH]c2ccc(Cl)cc2c18.C39=O.C45=O.C7(C)C.CC6.O36.N48.N57 |
34048 | CCOc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c18cc(=O)[nH]c2ccccc12.c16ccc7cc1.C48=O.CC5.O56.N47 |
34049 | CCc1nc(SCC(N)=O)c2c3c(sc2n1)COC(C)(C)C3 | [C][C][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c15nc6c2c3c(sc2n1)COC(C)(C)C3.C4C(N)=O.CC5.S46 |
34051 | COc1ccc(-c2nnc3n2N=C(C)CS3)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][C][C][C][S][Ring1][#Branch1][C][=C][Ring1][S] | c15nnc2n1N=C(C)CS2.c14ccc5cc1.CO4 |
34052 | COc1ccc(C(=O)Nc2ncccn2)cc1OC | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][O][C] | c14ccc7cc15.c16ncccn1.C37=O.CO4.N36.O5C |
34053 | Cc1cc(OCC(=O)n2cnnc2N)ccc1Cl | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][N][=C][C][=C][Ring1][S][Cl] | C3C(=O)n1cnnc1N.Cc1cc4ccc1Cl.O34 |
34054 | CC(C)=CCSc1nnc(C(C)NC(=O)OC(C)(C)C)o1 | [C][C][Branch1][C][C][=C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#C] | c19nnc8o1.C4(C)(C)C.CC=7C.C=7C6.C58C.C23=O.S69.N35.O24 |
34056 | Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccncc1 | [N][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Nn1c6nnc17.c15cccc(F)c1.c17ccncc1.C4C3=O.S46.N35 |
34058 | NC(=O)CSc1nnc(-c2ccccc2Cl)n1N | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][N] | c14nnc5n1N.c15ccccc1Cl.NC(=O)C3.S34 |
34059 | Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccnc1 | [C][N][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(C#N)cc1.Cn1c5nnc16.c16cccnc1.S35.C34 |
34060 | COc1ccc2c(c1)[nH]c1c(N(C)CC3OCCO3)ncnc12 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=N][N][Branch1][C][C][C][C][O][C][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=C][Ring2][Ring1][C] | c14ccc2c(c1)[nH]c1c6ncnc12.C17OCCO1.N56C.CO4.C57 |
34061 | Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccn1 | [N][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | Nn1c6nnc17.c15ccc(F)cc1.c17ccccn1.C4C3=O.S46.N35 |
34062 | CCn1c(SCc2ccccc2C)nnc1-c1cnccn1 | [C][C][N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | n14c6nnc17.c15ccccc1C.c17cnccn1.CC4.S36.C35 |
34063 | COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1nonc1C | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][C] | c17[nH]c2cc5ccc2c16.c18nonc1C.C37=O.C48=O.CO3.O5C.N46 |
34064 | Cc1ccc(CSc2nnc(-c3cccnc3)n2N)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][N][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16nnc7n1N.c17cccnc1.C45.S46 |
34065 | CC1=Nn2c(nnc2-c2cccc(OC(C)C)c2)SC1 | [C][C][=N][N][C][=Branch2][Ring1][=Branch1][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring1] | CC1=Nn2c5nnc2SC1.c15cccc4c1.C3(C)C.O34 |
34066 | Nn1c(SCc2ccccc2)nnc1-c1ccccn1 | [N][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Nn1c5nnc16.c14ccccc1.c16ccccn1.S35.C34 |
34068 | CCNc1nc(OC)nc(Oc2ccc(OC(C)C)nn2)n1 | [C][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=N][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c19nc4nc5n1.c16ccc7nn1.C3(C)C.CC8.N89.O4C.O56.O37 |
34070 | Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccnc1 | [N][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] | Nn1c6nnc17.c15ccccc1F.c17cccnc1.C4C3=O.S46.N35 |
34071 | CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][N][C][C][C][C][C][Ring1][Branch1] | c17cnc8nc15.n18nc(C)cc1C.C16CCCC1.C37=O.CC4.O34.N56 |
34074 | CC(C)(C)c1ccc(-c2nnc(SCC(N)=O)n2N)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][N][C][=C][Ring1][P] | c14ccc6cc1.c16nnc5n1N.CC4(C)C.C3C(N)=O.S35 |
34077 | C=CCn1c(C2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 | [C][=C][C][N][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n14c6nc2ccccc21.C16CC(=O)N5C1.c15cccc(C)c1.C=CC4 |
34078 | CCOc1ccccc1C1CC(c2ccccc2)Nc2ncnn21 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C] | c14ccccc1C1CC5Nc2ncnn21.c15ccccc1.CC3.O34 |
34080 | CCN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N] | c17nnc8n1N.c18ccc(F)cc1.C3(=O)C6.N345.CC4.C5C.S67 |
34082 | Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1 | [N][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nn1c6nnc17.c15ccccc1F.c17ccccc1.C4C3=O.S46.N35 |
34084 | Nn1c(SCc2c(F)cccc2Cl)nnc1-c1ccccn1 | [N][N][C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][=C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14c(F)cccc1Cl.Nn1c5nnc16.c16ccccn1.S35.C34 |
34085 | Cc1ccc(CSc2nnc(-c3cnccn3)n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16nnc7n1C.c17cnccn1.C45.S46 |
34086 | CC(C)(C)C1=Nn2c(nnc2-c2ccco2)SC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][C][=Branch1][=N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][=C] | CC(C)(C)C1=Nn2c3nnc2SC1.c13ccco1 |
34087 | C=CCn1c(SCc2ccccc2F)nnc1-c1cnccn1 | [C][=C][C][N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | n14c6nnc17.c15ccccc1F.c17cnccn1.C=CC4.S36.C35 |
34088 | Cn1c(SCc2ccc(F)cc2)nnc1-c1cnccn1 | [C][N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cn1c5nnc16.c14ccc(F)cc1.c16cnccn1.S35.C34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.