ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
46801 | COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(F)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][N][O][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=O][C][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C3(=O)C1=C(N)Oc2c(oc4cc2=O)C1c1cccc(F)c1.CO3.C4O |
46802 | O=S(=O)(Cc1ccccc1Cl)NCc1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Cl.c15ccccc1.O=S3(=O)C4.N23.C25 |
46803 | CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)s1 | [C][C][Branch1][C][C][Branch1][C][O][C][#C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][S] | CC(C)(O)C#Cc1ccc5s1.c16ccccc1F.C35=O.N34.C46 |
46804 | Cc1nnc(SCC(=O)c2ccccc2N)s1 | [C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][S] | c14ccccc1N.Cc1nnc5s1.C3C4=O.S35 |
46805 | O=C(NCCn1cccc1)c1cc(F)c(F)cc1Cl | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl] | c14cc(F)c(F)cc1Cl.n15cccc1.O=C24.C3C5.N23 |
46806 | COC(=O)CCC(=O)c1oc2ccccc2c1-n1cccc1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1] | c14oc2ccccc2c15.C3(=O)CCC4=O.n15cccc1.CO3 |
46807 | CCOC(=O)COc1ccc(=O)n(-c2ccccc2)n1 | [C][C][O][C][=Branch1][C][=O][C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c16ccc(=O)n7n1.c17ccccc1.C3(=O)C5.CC4.O34.O56 |
46808 | CC1CCC(OC(=O)CCC(=O)Nc2nccs2)CC1C | [C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C] | CC1CCC5CC1C.C3(=O)CCC4=O.c16nccs1.O35.N46 |
46809 | COCC(=O)N1CCN(c2nc3ccccc3o2)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2o1.N14CCN6CC1.C5C4=O.CO5 |
46811 | Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S4(=O)=O)cc1C.c15ccncc1.C3C5.N34 |
46812 | CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccncc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccncc1.CC3=O.C4C7.N36.N45 |
46813 | O=S(=O)(Cc1ccccc1)NCCc1ccncc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccncc1.O=S3(=O)C4.C2C5.N23 |
46814 | O=C(c1ccc(F)cc1)N1CC2CC(C1)c1cccc(=O)n1C2 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N] | N13CC2CC(C1)c1cccc(=O)n1C2.c14ccc(F)cc1.O=C34 |
46815 | CCOC(=O)CSc1nc(C)cc2c1C(=O)OC2 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1] | c16nc(C)cc2c1C(=O)OC2.C3(=O)C5.CC4.O34.S56 |
46816 | O=C(CSc1nc2ccccc2o1)Nc1nonc1-n1cccc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] | c17nc2ccccc2o1.c15nonc16.n16cccc1.O=C3C4.S47.N35 |
46817 | CC1(Cc2ccccc2)OC(=O)N(Cc2ccccc2)C1(C)O | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Branch1][C][C][O] | CC14OC(=O)N3C1(C)O.c15ccccc1.c16ccccc1.C45.C36 |
46819 | CC1(Cc2ccccc2)OC(=O)N(Cc2ccccn2)C1(C)O | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Branch1][C][C][O] | CC14OC(=O)N3C1(C)O.c16ccccc1.c15ccccn1.C46.C35 |
46820 | O=C(c1ccco1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.c16ccco1.O=C46 |
46821 | COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][Branch1][N][O][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=O][C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)C1=C(N)Oc2c(oc4cc2=O)C1c1cccs1.CO3.C4O |
46822 | CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1 | [C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring1][#C] | c15nc(N)c7s1.c16cc(C)on1.C37=O.CC4.N45.N36 |
46823 | CCOc1ccc(Cc2n[nH]c3c2C(=O)CCC3)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][C][C] | c18n[nH]c2c1C(=O)CCC2.c16ccc9cc17.CC4.O46.C89.O57.C5C |
46824 | c1csc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1 | [C][=C][S][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.c15noc6n1.c1csc5c1 |
46825 | Cc1nn(Cc2nc(-c3ccncc3)no2)c(C)c1Br | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][C][Br] | Cc1nn4c(C)c1Br.c15nc6no1.c16ccncc1.C45 |
46826 | Cc1cc(CNC(=O)c2c(F)cccc2F)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc6c2ccccc2n1.c15c(F)cccc1F.C35=O.C46.N34 |
46827 | Cc1cc(CNC(=O)c2cc(F)cc(F)c2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc6c2ccccc2n1.c15cc(F)cc(F)c1.C35=O.C46.N34 |
46829 | CNc1nc(N)c(C(=O)Nc2cc(C)on2)s1 | [C][N][C][=N][C][Branch1][C][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring1][#C] | c14nc(N)c6s1.c15cc(C)on1.C36=O.CN4.N35 |
46831 | CC(C)=CCCC1(C)OC(=O)N(CCC(N)=O)C1(C)O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][Ring1][N][Branch1][C][C][O] | C14(C)OC(=O)N3C1(C)O.C3CC(N)=O.C=2CC4.CC=2C |
46832 | COc1ccc(-c2[nH]c3ncnc(N)c3c2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c15[nH]c2ncnc(N)c2c1C#N.c14ccc5cc1.CO4 |
46833 | FC(F)(F)c1c2c(nn1-c1ccccc1)CCC2 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N] | c13c2c(nn14)CCC2.c14ccccc1.FC3(F)F |
46834 | Cc1ccc(NC(=O)CCN2C(=O)OC(C)(C)C2(C)O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][=C][Ring2][Ring1][Branch1] | N15C(=O)OC(C)(C)C1(C)O.Cc1ccc4cc1.C3(=O)CC5.N34 |
46835 | CC(=O)N1CCc2c(n(C(C)=O)c3ccccc23)C1C | [C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][Ring1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][Ring1][S][C] | N14CCc2c(n(C(C)=O)c3ccccc23)C1C.CC4=O |
46836 | CC(C)NS(=O)(=O)c1ccc(CCC(=O)NC2CC2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc7cc1.C7CC3=O.CC4C.C16CC1.N45.N36 |
46837 | COc1ccc(C(=O)CCc2nc3ccccc3s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c17nc2ccccc2s1.c14ccc6cc15.C6(=O)CC7.CO4.O5C |
46838 | CN(C)c1nc(N(C)C)nc(-n2cc(-c3ccccc3)nn2)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][Ring2][Ring1][Ring2] | c14nc5nc6n1.n16cc7nn1.c17ccccc1.CN4C.N5(C)C |
46839 | Cc1cc(C)c2c(N)c(C(=O)N(C)Cc3ccccc3)sc2n1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c2c(N)c6sc2n1.c17ccccc1.C46=O.N45C.C57 |
46840 | Cc1cc2c(c(SCC(=O)N(C)Cc3ccccc3)n1)OC(=O)C2 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1] | Cc1cc2c(c8n1)OC(=O)C2.c17ccccc1.C6C4=O.N45C.S68.C57 |
46842 | Cc1nn(-c2ccccn2)c2c1-c1nc(-c3ccncc3)ncc1CC2 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][Ring1][S] | Cc1nn4c2c1-c1nc5ncc1CC2.c14ccccn1.c15ccncc1 |
46843 | Cc1nn(-c2ccccn2)c2c1-c1oncc1CC2 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C][O][N][=C][C][=Ring1][Branch1][C][C][Ring1][=Branch2] | Cc1nn3c2c1-c1oncc1CC2.c13ccccn1 |
46844 | CCOC(=O)c1c[nH]c2c(OC)cc3c(c(C)c(C)n3C)c2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][=N][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O] | c17c[nH]c2c6cc3c(c(C)c(C)n3C)c2c1=O.C47=O.CC5.O45.O6C |
46845 | Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc2c(c1)OCCO2 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S3(=O)(=O)c1ccc2c(c1)OCCO2.Cc1nn(C)c(C)c14.N34 |
46846 | O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCCO1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][O][Ring1][Branch1] | c14ccc2c(c1)oc1ccccc12.C15CCCO1.O=C35.N34 |
46847 | O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c14ccc6cc1.c17ccncc1.C15CCCO1.O=C35.N34.C67 |
46848 | O=C1c2ccccc2-c2ccc(NC(=O)C3CCCO3)cc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][Ring2][Ring1][Branch1] | O=C1c2ccccc2-c2ccc5cc21.C16CCCO1.C46=O.N45 |
46849 | O=C(NCc1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c19ccccc1.C17CCCO1.O=C38.C47=O.N35.C59.N46 |
46850 | O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCCO1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c17ccccc15.c18ccccc1.C16CCCO1.O=C27.C4C8.C36=O.N24.N35 |
46852 | COc1ccc(NC(=O)c2cc3ccccc3o2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring2][Ring1][C] | c17cc2ccccc2o1.c15ccc6cn1.C47=O.CO5.N46 |
46853 | O=C(CSc1ncnc2ccccc12)Nc1ccc(F)cc1 | [O][=C][Branch1][P][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ncnc2ccccc12.c15ccc(F)cc1.O=C3C4.S46.N35 |
46855 | Cc1cccc(C)c1NC(=O)CN1C(=O)N(C)Cc2ccccc21 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | C3(=O)CN1C(=O)N(C)Cc2ccccc21.Cc1cccc(C)c14.N34 |
46857 | COc1ccc(NC(=O)CN2C(=O)N(C)Cc3ccccc32)c(C)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | C4(=O)CN1C(=O)N(C)Cc2ccccc21.c15ccc6c(C)c1.CO5.N46 |
46858 | CN1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N(C)C1=O | [C][N][C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | CN1Cc2cc(S5(=O)=O)ccc2N(C)C1=O.c16ccccc1.N45.C46 |
46859 | CN1Cc2cc(S(=O)(=O)N3CCOCC3)ccc2N(C)C1=O | [C][N][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | CN1Cc2cc(S4(=O)=O)ccc2N(C)C1=O.N14CCOCC1 |
46861 | Cn1nc(C(=O)NCc2ccccc2)c2ccccc2c1=O | [C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1nc5c2ccccc2c1=O.c16ccccc1.C35=O.N34.C46 |
46862 | COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc7cc1.c14ccc6cn1.N17CCCC1=O.CO4.N56 |
46863 | O=C(C1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.C16CCCC1.O=C46 |
46864 | O=C(c1cccnc1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.c16cccnc1.O=C46 |
46865 | CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=N][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15c(N)nn(C(=O)C(C)(C)C)c16.c16ccc4cc1.C25=O.CC3.O23.O4C |
46866 | COc1ccc(CNc2ncc3c(n2)CC(C)(C)CC3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c16ncc2c(n1)CC(C)(C)CC2=O.c14ccc7cc1.CO4.C57.N56 |
46867 | Cc1cc(Cn2nnnc2-c2ccncc2)cc(C)c1O | [C][C][=C][C][Branch1][P][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O] | Cc1cc4cc(C)c1O.n13nnnc15.c15ccncc1.C34 |
46868 | Cc1cc(Cn2nnc(-c3cccnc3)n2)cc(C)c1O | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][O] | Cc1cc5cc(C)c1O.n14nnc6n1.c16cccnc1.C45 |
46869 | CCOC(=O)C1CCN(C(=O)c2ccccc2N)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][#C] | C16CCN4CC1.c17ccccc1N.C36=O.C47=O.CC5.O35 |
46870 | O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring2][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16nnc7o1.O=C3CC4.c17ccco1.S46.N35 |
46871 | COC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][C] | c15nc(=O)c2cccnc2s1.c17ccc6cc1.C47=O.CO4.N56 |
46872 | CCOc1ccc(-n2c(=O)c(N)cc3[nH]c4ccccc4c32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][N][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n17c(=O)c(N)cc2[nH]c3ccccc3c21.c16ccc7cc1.CC5.O56 |
46873 | CC(C)(C)c1ccc(C(=O)Nc2nonc2N)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][Ring1][#C] | c16ccc5cc1.c14nonc1N.CC6(C)C.C35=O.N34 |
46874 | Cn1cnnc1SCC(=O)Nc1nonc1-n1cccc1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] | Cn1cnnc16.c14nonc15.n15cccc1.C3C2=O.S36.N24 |
46875 | O=C(Nc1nonc1-n1cccc1)c1ccccc1Cl | [O][=C][Branch1][S][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c13nonc15.n15cccc1.O=C24.N23 |
46877 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C)s1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14ccc(C)s1.CC3.O23 |
46878 | O=C(Nc1ccccc1)C1CCC(=O)N1S(=O)(=O)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCC(=O)N1S(=O)(=O)c1ccccc1.c13ccccc1.O=C24.N23 |
46879 | O=C(c1scc2c1OCCO2)N1CCCCCC1 | [O][=C][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c14scc2c1OCCO2.N13CCCCCC1.O=C34 |
46880 | CC(C)(C)C(=O)N1CCN(c2nc3ccccc3o2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.CC(C)(C)C4=O |
46881 | O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | O=S4(=O)c1ccccc1.c15nc2ccccc2o1.N14CCN5CC1 |
46883 | COc1ccc(S(=O)(=O)NC2CC2)cc1-n1cnnn1 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][N][C][=N][N][=N][Ring1][Branch1] | c13ccc(S4(=O)=O)cc16.n16cnnn1.C15CC1.CO3.N45 |
46884 | O=C(c1ccco1)N1CCn2cccc2C1c1ccccc1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCn2cccc2C1c1ccccc1.c14ccco1.O=C34 |
46885 | CCC(=O)Nc1cccc(-c2cn3ccc(C)cc3n2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring1][S] | c16cn2ccc(C)cc2n1.c15cccc6c1.CCC4=O.N45 |
46886 | Cc1ccn2cc(-c3cccc(NS(C)(=O)=O)c3)nc2c1 | [C][C][C][=C][N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccn2cc6nc2c1.c16cccc5c1.S4(C)(=O)=O.N45 |
46887 | CC(NC(=O)c1ccc(F)cc1)c1ccc(O)cc1 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15ccc(O)cc1.CC35.C24=O.N23 |
46889 | Cc1ccc(C(=O)NC(C)c2ccc(O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c16ccc(O)cc1.C35=O.C46C.N34 |
46890 | CC(NC(=O)CCc1ccccc1)c1ccc(O)cc1 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccc(O)cc1.c15ccccc1.C2(=O)CC5.CC34.N23 |
46891 | COc1cc(C(=O)NC(C)c2ccc(O)cc2)nc2ccccc12 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c14cc6nc2ccccc12.c17ccc(O)cc1.C36=O.C57C.CO4.N35 |
46892 | O=C(c1cccs1)N1CCN(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2o1.N14CCN5CC1.c16cccs1.O=C46 |
46894 | CN1C(=O)NC(c2ccccc2)C2=C1CN(c1ccccc1N)C2=O | [C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O] | CN1C(=O)NC4C2=C1CN3C2=O.c13ccccc1N.c14ccccc1 |
46895 | COc1ccc(Cc2ncc(C#N)c(N)n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring1][S][O][C] | c15ncc(C#N)c(N)n1.c13ccc6cc14.CO3.C56.O4C |
46896 | CC1n2c(nc3ccccc32)S(=O)(=O)C(c2ccccc2)C1(C)O | [C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][Branch1][C][C][O] | CC1n2c(nc3ccccc32)S(=O)(=O)C4C1(C)O.c14ccccc1 |
46898 | Cc1cc(CNC(=O)c2cccnc2)c2ccccc2n1 | [C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6c2ccccc2n1.c15cccnc1.C35=O.C46.N34 |
46899 | Cc1cc(CNC(=O)c2cnccn2)c2ccccc2n1 | [C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6c2ccccc2n1.c15cnccn1.C35=O.C46.N34 |
46900 | Cc1cc(CNC(=O)Cc2ccccc2)c2ccccc2n1 | [C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2ccccc2n1.c16ccccc1.C3(=O)C6.C45.N34 |
46901 | COc1ccc(CC(=O)NCc2cc(C)nc3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c18cc(C)nc2ccccc12.c15ccc7cc1.C7C4=O.CO5.N46.C68 |
46902 | COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c19cc(C)nc2ccccc12.c15cc6cc8c1.C48=O.CO5.O6C.N47.C79 |
46904 | Cc1cc(CNC(=O)c2ccoc2C)c2ccccc2n1 | [C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6c2ccccc2n1.c15ccoc1C.C35=O.C46.N34 |
46905 | COC(=O)c1cc(Br)cc(C)c1NC(C)=O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=O] | c15cc(Br)cc(C)c14.C25=O.C3(C)=O.CO2.N34 |
46907 | O=S(=O)(c1ccc(OCCn2cnnn2)cc1)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | O=S5(=O)c1ccc4cc1.N15CCOCC1.n16cnnn1.C3C6.O34 |
46908 | O=S(=O)(NC1CC1)c1ccc(OCCn2cnnn2)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][O][O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][=C] | O=S5(=O)c1ccc4cc1.n17cnnn1.C16CC1.C3C7.N56.O34 |
46910 | CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][=N] | S6(=O)(=O)c1ccc3c7c1.n17cnnn1.N456.CC4.C5C.O3C |
46911 | COc1ccc(S(=O)(=O)NC(C)C)cc1-n1cnnn1 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][=N][N][=N][Ring1][Branch1] | c12ccc(S4(=O)=O)cc15.n15cnnn1.C3(C)C.CO2.N34 |
46913 | COc1ccc(S(=O)(=O)NCc2ccccc2)cc1-n1cnnn1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][=N][N][=N][Ring1][Branch1] | c13ccc(S5(=O)=O)cc17.c16ccccc1.n17cnnn1.CO3.N45.C46 |
46914 | CCN(CC)S(=O)(=O)c1ccc(N2CCCC2=O)cc1C | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C] | S5(=O)(=O)c1ccc6cc1C.N16CCCC1=O.N345.CC3.C4C |
46915 | Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC(C)C | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1cc5ccc1S4(=O)=O.N15CCCC1=O.C3(C)C.N34 |
46917 | Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC1CCCCC1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1cc5ccc1S3(=O)=O.N15CCCC1=O.C14CCCCC1.N34 |
46918 | Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc4ccc1S3(=O)=O.N14CCCC1=O.N13CCOCC1 |
46920 | CCOC(=O)C1=C(C)OC2C1N(C(C)=O)c1ccccc1N2CC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C] | C3(=O)C1=C(C)OC2C1N4c1ccccc1N26.C4(C)=O.CC5.O35.C6C |
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