ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
20922 | Cc1nc(NCc2ccccn2)c2ccccc2n1 | [C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc4c2ccccc2n1.c15ccccn1.N34.C35 |
20923 | Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S6(=O)=O)cc1.c17nc2ccccc2s1.C45=O.N46.N57 |
20925 | O=C(NCc1ccccn1)C(Sc1ccccc1)c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccn1.c17ccccc1.c16ccccc1.O=C2C46.N23.C35.S47 |
20926 | CC(=O)Nc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17cn2c(ccc3ccccc32)n1.c16ccc7cc1.CC5=O.N56 |
20927 | CCOC(=O)c1cc(Br)c(-c2cc(C)no2)[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][NH1][Ring1][N] | c15cc(Br)c6[nH]1.c16cc(C)no1.C35=O.CC4.O34 |
20929 | CCSc1ccc2nc(-c3ccc(C#N)cc3)cn2c1 | [C][C][S][C][C][=C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][N][Ring1][=N][C][=Ring1][P] | c15ccc2nc6cn2c1.c16ccc(C#N)cc1.CC4.S45 |
20930 | CCOC(=O)c1ccc(-c2onc(C)c2Br)[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Br][NH1][Ring1][N] | c16onc(C)c1Br.c15ccc6[nH]1.C35=O.CC4.O34 |
20932 | COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N | [C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N] | c17cc(C)nc8c1C#N.C16CCCCC1.C5C3=O.CO4.C47.S58.N36 |
20934 | Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)s1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c15cccc6c1.Cc1nnc7s1.C4C3=O.C6(F)(F)F.S47.N35 |
20935 | COc1ccc(-c2cnc(C#N)c(OC)n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16cnc(C#N)c3n1.c14ccc6cc15.CO4.O3C.O5C |
20936 | COc1ccc(-c2cnc(OC)c(C#N)n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][N][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16cnc3c(C#N)n1.c14ccc6cc15.CO4.O3C.O5C |
20937 | COc1ccc(-c2cnc(C#N)c(C#N)n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c15cnc(C#N)c(C#N)n1.c13ccc5cc14.CO3.O4C |
20938 | Cc1ccc2cccc(SCC(=O)NCc3ccco3)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2cccc8c2n1.c17ccco1.C6C4=O.S68.N45.C57 |
20939 | O=C(NCCN1Cc2ccccc2C1=O)c1cccs1 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][S][Ring1][Branch1] | N16Cc2ccccc2C1=O.c15cccs1.O=C35.C4C6.N34 |
20940 | Cc1ccc(N2CC(C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.N18CC6CC1=O.c17ccc(Cl)cc1.C46=O.N45.C57 |
20941 | Cc1ccc(CNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.C16CC(=O)N8C1.c18ccc(C)cc1.C46=O.C57.N45 |
20942 | Nc1nnc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc12 | [N][C][=N][N][=C][Branch1][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Nc1nnc(N)c2nc4c5nc12.c14ccccc1.c15ccccc1 |
20944 | COc1ccc(C#Cc2ccc3c(c2)OCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(C#Cc2ccc3c(c2)OCO3)cc1.CO4 |
20947 | COc1ccc2c(c1)OC(c1cccc(OC(C)=O)c1)CC2O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][C][Ring1][P][O] | c14ccc2c(c1)OC6CC2O.c16cccc5c1.C3(C)=O.CO4.O35 |
20948 | O=C(Nc1ccccc1O)c1csc2c1CCCC2 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15csc2c1CCCC2.c14ccccc1O.O=C35.N34 |
20949 | CC(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccccc1 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(C)cc1.c15ccccc1.C4C3=O.CC2=O.N245.N36 |
20950 | CCC(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C] | c15ccc6cc1C.c17ccccc1.CCC3=O.C47=O.N35.N46 |
20951 | COc1c(OC)c2c3c(nccc3c1OC)C(=O)c1ccccc1-2 | [C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=Branch1][N][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | c14c5c2c3c(nccc3c16)C(=O)c1ccccc1-2.CO4.O5C.O6C |
20952 | COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O | [C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O] | c14cc2ccc(=O)oc2cc15.C3C(O)C(C)(C)O.CO4.O35 |
20953 | CCOc1cccc(C(=O)N2CCCCC2c2cccnc2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15cccc6c1.N13CCCCC17.c17cccnc1.C36=O.CC4.O45 |
20954 | COc1cc(OC)c2ccc(=O)oc2c1CC(O)C(C)(C)O | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O] | c13cc4c2ccc(=O)oc2c15.C5C(O)C(C)(C)O.CO3.O4C |
20957 | O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc6s1.c17ccccc1.c15ccccc1.O=C35.C6C7.N34 |
20958 | CC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | CC(C)(C)C3=O.c14nnc5s1.c16ccccc1.C5C6.N34 |
20959 | CCCC(=O)Nc1nnc(CCc2ccccc2)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c14nnc5s1.c16ccccc1.CCCC3=O.C5C6.N34 |
20960 | CCOC(=O)Nc1nnc(CCc2ccccc2)s1 | [C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c16nnc7s1.c18ccccc1.C34=O.C7C8.CC5.O35.N46 |
20961 | CCOC(=O)c1nnn(-c2ccc(OC)cc2)c1N | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=N][N] | c16nnn7c1N.c17ccc5cc1.C36=O.CC4.O34.O5C |
20962 | O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc4cc1.c15ccccc1.c17cccnc1.O=C37.N36.O45 |
20963 | COC(=O)c1cc(C(C)=O)n2c1ccc1ccccc12 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][C][=Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15cc4n2c1ccc1ccccc12.C35=O.C4(C)=O.CO3 |
20964 | c1ccc(Nc2[nH]nc(-c3ccccc3)c2-n2cncn2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c14[nH]nc7c16.c1ccc5cc1.c17ccccc1.n16cncn1.N45 |
20965 | CC(=O)Oc1ccccc1C(=O)Nc1ccncc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc16.c15ccncc1.CC2=O.C36=O.O24.N35 |
20966 | Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccco1 | [C][C][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1[nH]n5c(=O)c14.c15ccccc1.c13ccco1.C34=O |
20967 | COc1ccc(NC(=O)CSc2nnc(SC)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][S][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c17nnc8s1.C3(=O)C5.CO4.N36.S57.S8C |
20968 | Cc1noc2c(=O)c(Br)cc(Br)cc12 | [C][C][=N][O][C][C][=Branch1][C][=O][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][C][Ring1][=N][=Ring1][#Branch2] | Cc1noc2c(=O)c(Br)cc(Br)cc12 |
20970 | CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(CC3=O)c2ccccc21.c13ccc(Br)cc1 |
20971 | CSc1nn(-c2ccc(Cl)cc2)c(N)c1C#N | [C][S][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][=N][C][#N] | c14nn3c(N)c1C#N.c13ccc(Cl)cc1.CS4 |
20972 | OC1(c2ccccc2)CCC(O)(c2ccccc2)CC1 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | OC13CCC4(O)CC1.c13ccccc1.c14ccccc1 |
20973 | NC(=O)c1cccc(C(=O)NC(O)C(=O)c2ccc(F)cc2)n1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c15cccc6n1.c17ccc(F)cc1.C4(O)C7=O.NC5=O.C36=O.N34 |
20974 | CC(C)(CO)NC(=O)c1ccc(Cl)cc1Cl | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.CC3(C)CO.C24=O.N23 |
20975 | c1ccc(-c2cc(-n3cnc4ccccc43)[nH]n2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n15cnc2ccccc21.c1ccc6cc1.c16cc5[nH]n1 |
20977 | O=C(c1nc2ncccn2n1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch1][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15nc2ncccn2n1.N13CCN4CC1.c14ccccc1.O=C35 |
20978 | O=C(c1nc2ncccn2n1)N1CCc2ccccc2C1 | [O][=C][Branch1][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c14nc2ncccn2n1.O=C34 |
20979 | O=C(NCc1cccs1)c1nc2ncccn2n1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c16cccs1.O=C35.N34.C46 |
20980 | O=C(NCc1ccc(F)cc1)c1nc2ncccn2n1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c16ccc(F)cc1.O=C35.N34.C46 |
20981 | O=C(NCc1ccccc1)c1nc2ncccn2n1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c16ccccc1.O=C35.N34.C46 |
20983 | CSc1sc(C#N)c(N)c1S(=O)(=O)c1ccccc1 | [C][S][C][S][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12sc(C#N)c(N)c1S(=O)(=O)c1ccccc1.CS2 |
20985 | O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 | [O][=C][Branch1][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2ncccn2n1.c17ccccc1.c18ccccc1.O=C36.N345.C47.C58 |
20986 | O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch1][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15nc2ncccn2n1.N13CCN4CC1.c14ccc(F)cc1.O=C35 |
20987 | O=C(NCCc1ccccc1)c1nc2ncccn2n1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c16ccccc1.O=C35.C4C6.N34 |
20988 | O=C(c1nc2ncccn2n1)N(C1CCCCC1)C1CCCCC1 | [O][=C][Branch1][=C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16nc2ncccn2n1.C14CCCCC1.C15CCCCC1.O=C36.N345 |
20989 | COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c18nc2ncccn2n1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
20990 | COc1ccc(CNC(=O)c2nc3ncccn3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c18nc2ncccn2n1.c15ccc9cc16.C48=O.CO5.C79.N47.O6C |
20991 | COc1cc(NC(=O)c2nc3ncccn3n2)c(C(C)=O)cc1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc7c9cc16.c18nc2ncccn2n1.C48=O.C9(C)=O.CO5.N47.O6C |
20992 | O=C(Nc1ccc2c(c1)CCC2)c1nc2ncccn2n1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c14ccc2c(c1)CCC2.c15nc2ncccn2n1.O=C35.N34 |
20993 | CCOc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18nc2ncccn2n1.c16ccc7cc1.C48=O.CC5.O56.N47 |
20994 | Cc1cc(F)ccc1NC(=O)c1nc2ncccn2n1 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.Cc1cc(F)ccc14.C35=O.N34 |
20995 | O=C(Nc1ccccc1F)c1nc2ncccn2n1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccccc1F.O=C35.N34 |
20996 | COc1cccc(NC(=O)c2nc3ncccn3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][C] | c17nc2ncccn2n1.c15cccc6c1.C47=O.CO5.N46 |
20997 | Cc1cccc(C)c1NC(=O)c1nc2ncccn2n1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.Cc1cccc(C)c14.C35=O.N34 |
20998 | CCOc1ccccc1NC(=O)c1nc2ncccn2n1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c17nc2ncccn2n1.c15ccccc16.C37=O.CC4.O45.N36 |
20999 | Cc1ccc(NC(=O)c2nc3ncccn3n2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16nc2ncccn2n1.Cc1ccc5c(C)c1.C46=O.N45 |
21000 | Cc1ccc(O)c(NC(=O)c2nc3ncccn3n2)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16nc2ncccn2n1.Cc1ccc(O)c5c1.C46=O.N45 |
21001 | COC(=O)c1ccccc1NC(=O)c1nc2ncccn2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16nc2ncccn2n1.c17ccccc15.C37=O.C46=O.CO3.N45 |
21002 | CC(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ncccn2n1.c17ccc5cc1.CC7=O.C46=O.N45 |
21003 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16nc2ncccn2n1.c15ccc4cc1.O4C(F)(F)F.O=C36.N35 |
21004 | COc1cc(NC(=O)c2nc3ncccn3n2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc8cc6c17.c19nc2ncccn2n1.C49=O.CO5.N48.O6C.O7C |
21005 | CCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][S][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | c18nc2ncccn2n1.c19c7sc(C)c1C.C49=O.C58=O.CC6.O46.N57 |
21006 | COC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][S][C][=C][Ring1][P][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.c17nc2ncccn2n1.C48=O.C57=O.CO4.N56 |
21007 | Cc1ccccc1Cn1ccc(NC(=O)c2nc3ncccn3n2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=N][Ring1][P] | c16nc2ncccn2n1.Cc1ccccc18.n17ccc5n1.C46=O.C78.N45 |
21009 | O=C(Nc1cnn(Cc2ccccc2)c1)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cnn6c1.c17ccccc1.O=C35.N34.C67 |
21010 | COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=Branch1][C][=O][O][C] | c15onc6c18.c17ccccc1.C35=O.C67=O.C48=O.CO3.O4C |
21011 | O=C(CC1OCC2CCCCN2C1=O)Nc1ccccc1 | [O][=C][Branch1][P][C][C][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15OCC2CCCCN2C1=O.c14ccccc1.O=C3C5.N34 |
21012 | COc1ccc(C2=C(c3ccc(OC)cc3)OCCO2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2=C(c3ccc5cc3)OCCO2)cc1.CO4.O5C |
21013 | COC(=O)C1OC(=O)C(C(=O)OC)C1c1ccccc1 | [C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14OC(=O)C5C16.c16ccccc1.C24=O.C35=O.CO2.O3C |
21017 | CC(c1c(N)n(C)c(=O)n(C)c1=O)c1c(N)n(C)c(=O)n(C)c1=O | [C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O] | c12c(N)n(C)c(=O)n(C)c1=O.c13c(N)n(C)c(=O)n(C)c1=O.CC23 |
21018 | Nc1c(Br)c(=O)[nH]c(=O)n1Cc1ccccc1 | [N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c(Br)c(=O)[nH]c(=O)n12.c13ccccc1.C23 |
21019 | Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6cc2n1.c15cccc(Cl)c1C.C46=O.N45 |
21021 | Cn1c(N)c(NC(=O)c2cccs2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c(N)c4c(=O)n(C)c1=O.c15cccs1.C35=O.N34 |
21022 | COc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c18cc2nc(C)cc(C)n2n1.c15ccc7cc16.C48=O.CO5.N47.O6C |
21023 | CCOC(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)n1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C] | c16nc7cc8n1.c18cccs1.C3(=O)C5.C7(F)(F)F.CC4.O34.O56 |
21024 | Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1OC(=O)c1ccccc1 | [C][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2c(=O)n(C)c(=O)n(C)c2nc14.c15ccccc1.C35=O.O34 |
21025 | Cn1c(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | Cn1c(=O)c2nc4c5nc2n(C)c1=O.c14ccccn1.c15ccccn1 |
21026 | Cn1c(=O)c2ncc(-c3ccccc3)nc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2ncc4nc2n(C)c1=O.c14ccccc1 |
21027 | CCOC(=O)c1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O | [C][C][O][C][=Branch1][C][=O][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][Branch1][C][C][C][Ring1][#C][=O] | c15nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O.C35=O.CC4.O34 |
21028 | COC(=O)c1nc2c(C)nc(N(C)C)nc2n(C)c1=O | [C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring1][#C][=O] | c15nc2c(C)nc4nc2n(C)c1=O.C35=O.N4(C)C.CO3 |
21029 | O=C(NC1CC1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S] | c15cc2n(n1)C(C(F)(F)F)CC6N2.c16ccco1.O=C35.C14CC1.N34 |
21030 | CC(C)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C] | c16cc2nc8cc7n2n1.c18ccco1.C7(F)(F)F.CC5C.C46=O.N45 |
21031 | Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C | [C][C][=N][C][=N][C][Branch1][C][N][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N][=C][Ring2][Ring1][Ring1][C] | Cc1nc2nc(N)nc5c2nc1C.c16ccccc1.O45.C46 |
21033 | Cn1c(NC(=O)c2cccnc2)nc2ccccc21 | [C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c4nc2ccccc21.c15cccnc1.C35=O.N34 |
21034 | CSc1nc(N)c2ncc(-c3ccccc3)nc2n1 | [C][S][C][=N][C][Branch1][C][N][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=N][Ring1][P] | c14nc(N)c2ncc5nc2n1.c15ccccc1.CS4 |
21035 | CCOC(=O)n1c(C)nc2c(=O)n(C)c(=O)n(C)c21 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring1][=C] | C3(=O)n1c(C)nc2c(=O)n(C)c(=O)n(C)c21.CC4.O34 |
21036 | O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccc6c1.c18cccnc1.c17cccs1.O=C38.C47=O.N35.N46 |
21037 | O=C(Nc1ccccc1F)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccccc1F.O=C35.N34 |
21038 | Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][S][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccccc1Cl.C34 |
21039 | CCCn1c(N(CC)CC)nc2c1c(=O)n(C)c(=O)n2C | [C][C][C][N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n16c5nc2c1c(=O)n(C)c(=O)n2C.CCC6.N345.C3C.C4C |
21040 | COC(=O)c1cc(OC)nc2c1c(=O)n(C)c(=O)n2C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c15cc4nc2c1c(=O)n(C)c(=O)n2C.C35=O.CO3.O4C |
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