ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45043 | Cc1cc2c(ncn2C)c(NS(=O)(=O)c2ccc(F)cc2)c1C | [C][C][=C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] | Cc1cc2c(ncn2C)c4c1C.S3(=O)(=O)c1ccc(F)cc1.N34 |
45044 | COc1ccc(S(=O)(=O)Nc2c(C)c(C)cc3c2ncn3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c16c(C)c(C)cc2c1ncn2C.c14ccc(S5(=O)=O)cc1.CO4.N56 |
45045 | Cc1cc2c(ncn2C)c(NS(C)(=O)=O)c1C | [C][C][=C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C][C] | Cc1cc2c(ncn2C)c4c1C.S3(C)(=O)=O.N34 |
45046 | Cc1cc2nc(CNC(=O)c3ccccc3)[nH]c2cc1C | [C][C][=C][C][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc2nc7[nH]c2cc1C.c16ccccc1.C46=O.C57.N45 |
45047 | CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1C(=O)Nc2ccccc2N13.c14ccc(F)cc1.C34=O |
45048 | CC1C(=O)Nc2ccccc2N1C(=O)c1c(F)cccc1F | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | CC1C(=O)Nc2ccccc2N13.c14c(F)cccc1F.C34=O |
45049 | COc1ccnc(NCc2ccc(Cl)cc2)c1C#N | [C][O][C][=C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][#N] | c13ccnc5c1C#N.c16ccc(Cl)cc1.CO3.N45.C46 |
45051 | COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][C][#N] | c13ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N.CO3 |
45052 | Cn1c(-c2ccc[nH]c2=O)nc2cc(Cl)c(Cl)cc21 | [C][N][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][C] | Cn1c3nc2cc(Cl)c(Cl)cc21.c13ccc[nH]c1=O |
45053 | Cc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c(S(=O)(=O)c2cccc3c2)c(=O)[nH]1.C3(F)(F)F |
45054 | Cc1ccc(S(=O)(=O)c2c(CO)c(-c3ccccc3)nn2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][Ring1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S(=O)(=O)c2c4c5nn2C)cc1.c15ccccc1.C4O |
45055 | Nc1ccc(S(=O)(=O)Nc2nccc(-c3cccs3)n2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Nc1ccc(S4(=O)=O)cc1.c15nccc6n1.c16cccs1.N45 |
45056 | Cc1nn2c(-c3cccs3)ccnc2c1Br | [C][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=N][C][Ring1][O][=C][Ring1][=C][Br] | Cc1nn2c4ccnc2c1Br.c14cccs1 |
45057 | Nc1c(-c2ccccn2)cnn1-c1nc(-c2ccc(F)cc2)cs1 | [N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring1][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | Nc1c4cnn13.c15ccc(F)cc1.c14ccccn1.c13nc5cs1 |
45059 | CSc1nc2nc(C(F)(F)Cl)cc(C)n2n1 | [C][S][C][N][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][Cl][C][=C][Branch1][C][C][N][Ring1][O][N][=Ring1][=C] | c14nc2nc3cc(C)n2n1.C3(F)(F)Cl.CS4 |
45060 | O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl | [O][=C][Branch2][Ring1][C][O][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n14ncc(Cl)c(Cl)c1=O.c13ccccc1Cl.O=C23.O2C4 |
45061 | O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][C][O][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14ncc(Cl)c(Cl)c1=O.c13ccc(F)cc1.O=C23.O2C4 |
45062 | CNC(=O)c1cc2cc(Br)ccc2s1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14cc2cc(Br)ccc2s1.C34=O.CN3 |
45063 | O=C(c1cc2cc(Br)ccc2s1)N1CCOCC1 | [O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14cc2cc(Br)ccc2s1.N13CCOCC1.O=C34 |
45064 | CC(=O)OCn1ncc(Br)c(Br)c1=O | [C][C][=Branch1][C][=O][O][C][N][N][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][Ring1][Branch2][=O] | n13ncc(Br)c(Br)c1=O.CC2=O.O2C3 |
45065 | COC(=O)c1oc2ccccc2c1N1Cc2ccccc2C1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | c15oc2ccccc2c14.N14Cc2ccccc2C1.C35=O.CO3 |
45067 | CCOC(=O)c1cnn(C(=O)c2ccc3ncccc3c2)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring1][P][N] | c17ccc2ncccc2c1.c16cnn(C7=O)c1N.C46=O.CC5.O45 |
45068 | Cc1ccnc(NC(=O)c2cn(C)nc2C(F)(F)F)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | Cc1ccnc4c1.c15cn(C)nc16.C6(F)(F)F.C35=O.N34 |
45069 | Cn1cc(C(=O)Nc2ncccn2)c(C(F)(F)F)n1 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Cn1cc5c6n1.c14ncccn1.C6(F)(F)F.C35=O.N34 |
45070 | CCOC(=O)c1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c16cnc7nc15.N15CC(C)OC(C)C1.c17ccccc1.C36=O.CC4.O34 |
45071 | CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | c15nn7c(=O)cc16.c17ccc(Cl)cc1.C6(F)(F)F.C35=O.CC4.O34 |
45072 | CCOC(=O)c1cnc(-c2ccccc2)nc1N1CCCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c16cnc7nc15.c17ccccc1.N15CCCC1.C36=O.CC4.O34 |
45073 | CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | c15nn7c(=O)cc16.c17ccccc1.C6(F)(F)F.C35=O.CC4.O34 |
45075 | O=C1N(Cc2ccc(Br)cc2)CCc2cncn21 | [O][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][=C][N][=C][N][Ring1][Branch1][Ring1][P] | O=C1N3CCc2cncn21.c14ccc(Br)cc1.C34 |
45076 | COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc(S(=O)(=O)n2oc(=O)cc24)cc1.c14ccccc1.CO3 |
45079 | O=C1CC(NS(=O)(=O)c2cccs2)c2ccsc21 | [O][=C][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][Ring1][P] | O=C1CC(N3)c2ccsc21.S3(=O)(=O)c1cccs1 |
45080 | COc1ccc(S(=O)(=O)NC2CC(=O)c3sccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.N5C1CC(=O)c2sccc21.CO4 |
45082 | CCOc1cc2c(cc1OC)C(NC(=O)c1ccco1)CC2=O | [C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P][=O] | c15cc2c(cc16)C(N3)CC2=O.c17ccco1.C37=O.CC4.O45.O6C |
45083 | O=C(Nc1ccc(Cl)cc1)OCc1cc(=O)c(O)co1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2] | c16cc(=O)c(O)co1.c15ccc(Cl)cc1.O=C23.N35.O24.C46 |
45084 | O=C(Nc1ccc2c(c1)OCCO2)Oc1ccccc1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.c15ccccc1.O=C34.N46.O35 |
45086 | COc1ccc(NC(=O)N2CCCCC2C)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][S][O][C] | c15ccc7cc16.N14CCCCC1C.C34=O.CO5.N37.O6C |
45088 | O=c1[nH]c(Nc2nc(C(F)(F)F)cs2)nc2c1CCCC2 | [O][=C][NH1][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=N][C][=C][Ring1][S][C][C][C][C][Ring1][=Branch1] | O=c1[nH]c3nc2c1CCCC2.c14nc5cs1.C5(F)(F)F.N34 |
45089 | O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14nnc6s1.C6(F)(F)F.O=C35.N34 |
45090 | O=C(NCCc1ccccn1)C1COc2ccccc2O1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccccn1.O=C35.C4C6.N34 |
45095 | COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OC | [C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2ncnc7c2cc15.c18ccc(F)cc1.CO4.N67.C68.O5C |
45100 | COc1cc2ncnc(NCc3ccco3)c2cc1OC | [C][O][C][=C][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2ncnc7c2cc15.c18ccco1.CO4.N67.C68.O5C |
45101 | N#Cc1cnn2c1nc(N1CCCCC1)c1ccccc12 | [N][#C][C][C][=N][N][C][=Ring1][Branch1][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | N#Cc1cnn2c1nc3c1ccccc12.N13CCCCC1 |
45102 | N#Cc1cnn2c1nc(N1CCOCC1)c1ccccc12 | [N][#C][C][C][=N][N][C][=Ring1][Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | N#Cc1cnn2c1nc3c1ccccc12.N13CCOCC1 |
45103 | O=C1CCCc2ccccc2N1Cc1ccc(F)cc1 | [O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CCCc2ccccc2N1C3.c13ccc(F)cc1 |
45104 | Cc1nn(C)c(Sc2ccc(Cl)cc2)c1C(N)=O | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Branch1][C][N][=O] | Cc1nn(C)c4c13.c15ccc(Cl)cc1.C3(N)=O.S45 |
45105 | COc1ccc(CN2C(=O)CCCc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | C5N1C(=O)CCCc2ccccc21.c14ccc5cc1.CO4 |
45106 | Cc1cccc(CN2C(=O)CCCc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][Ring1] | C4N1C(=O)CCCc2ccccc21.Cc1cccc4c1 |
45107 | O=C1CCCc2ccccc2N1Cc1ccccc1Cl | [O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=C1CCCc2ccccc2N1C3.c13ccccc1Cl |
45108 | Cc1ccccc1CN1C(=O)CCCc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | C3N1C(=O)CCCc2ccccc21.Cc1ccccc13 |
45109 | CSc1nc(Oc2ccncc2)cc(C(F)(F)F)n1 | [C][S][C][=N][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P] | c16nc3cc5n1.c14ccncc1.C5(F)(F)F.CS6.O34 |
45111 | COC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | C16CCN4CC1.c17ccc5cc1.C36=O.C47=O.CO3.O5C |
45112 | O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1Cl | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15nnc6o1.c16ccco1.O=C4C3.S35 |
45113 | CC(C)(C)OC(=O)CSc1nnc(-c2ccco2)o1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | c16nnc7o1.c17ccco1.CC4(C)C.C3(=O)C5.O34.S56 |
45114 | O=C(Nc1nccc(-c2cccs2)n1)C1COc2ccccc2O1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14nccc6n1.c16cccs1.O=C35.N34 |
45115 | COc1ccc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1][Cl] | c14c(C#N)c(N)n(N)c(=O)c1C#N.c13ccc4cc1Cl.CO3 |
45116 | COC(=O)c1cc2c(N(C)Cc3ccccc3)nc(N)nc2s1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c17cc2c6nc(N)nc2s1.c18ccccc1.C47=O.N56C.CO4.C58 |
45117 | CC(=O)Nc1ccc(OC(=O)C2COc3ccccc3O2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | C18COc2ccccc2O1.c17ccc6cc1.CC5=O.C48=O.N57.O46 |
45118 | CC(C)(C)N1C(=O)CC(=O)CC1C=Cc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13C(=O)CC(=O)CC1C=2.C=2c1ccccc1.CC3(C)C |
45119 | CC(C)(C)N1C(=O)CC(=O)CC1c1ccc(F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N12C(=O)CC(=O)CC13.c13ccc(F)cc1.CC2(C)C |
45120 | CC(C)(C)N1C(=O)CC(=O)CC1c1ccc(Cl)cc1Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | N12C(=O)CC(=O)CC13.c13ccc(Cl)cc1Cl.CC2(C)C |
45121 | Cc1ccc(C2CC(=O)CC(=O)N2C(C)(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | C14CC(=O)CC(=O)N13.Cc1ccc4cc1.C3(C)(C)C |
45122 | CN(C)c1nnnn1-c1ccc(Cl)cc1Cl | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.c12nnnn13.CN2C |
45123 | CN(C)c1nnnn1-c1cccc(C(F)(F)F)c1 | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc3c1.c12nnnn14.C3(F)(F)F.CN2C |
45125 | COC(=O)c1sccc1-n1nnnc1N(C)C | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Branch1][C][C][C] | c14sccc15.n15nnnc13.C24=O.N3(C)C.CO2 |
45126 | CN(C)c1nnnn1Cc1ccc(Cl)cc1Cl | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.c12nnnn13.CN2C.C34 |
45127 | COc1ccc(S(=O)(=O)n2nnnc2N(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=N][N][=C][Ring1][Branch1][N][Branch1][C][C][C][C][=C][Ring1][P] | c13ccc(S(=O)(=O)n2nnnc24)cc1.N4(C)C.CO3 |
45128 | COCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC | [C][O][C][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Ring1][#C][C][=Branch1][C][=O][O][C] | c17nc2oc3ccccc3c(=O)c2cc16.C46=O.CO5.C57.O4C |
45129 | CCc1nc2oc3ccccc3c(=O)c2cc1C(=O)OC | [C][C][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Ring1][#C][C][=Branch1][C][=O][O][C] | c16nc2oc3ccccc3c(=O)c2cc15.C45=O.CC6.O4C |
45130 | CN(C)c1nnnn1S(=O)(=O)c1ccccc1 | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12nnnn1S(=O)(=O)c1ccccc1.CN2C |
45131 | Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)NC(C)(C)C | [C][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc2oc3ccccc3c(=O)c2cc16.C5(C)(C)C.C46=O.N45 |
45132 | Cc1nc(N)ncc1Sc1ccc(Cl)cc1 | [C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc(N)ncc12.c13ccc(Cl)cc1.S23 |
45135 | O=S(=O)(NCc1ccccc1)NCc1cccc(C(F)(F)F)c1 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.O=S(=O)(N2)N3.c14ccccc1.C6(F)(F)F.C24.C35 |
45137 | COc1ccc(CNS(=O)(=O)NCc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.N4S(=O)(=O)N5.c17ccccc1.CO3.C46.C57 |
45138 | Cc1ccc(CNS(=O)(=O)NCc2ccccc2F)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16ccccc1F.N3S(=O)(=O)N4.C35.C46 |
45139 | COc1ccc(CNS(=O)(=O)NCc2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c13ccc6cc1.c17ccc(C)cc1.N4S(=O)(=O)N5.CO3.C46.C57 |
45140 | O=S(=O)(NCc1ccc(Cl)cc1)NCc1ccccc1F | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc(Cl)cc1.c15ccccc1F.O=S(=O)(N2)N3.C24.C35 |
45141 | Cc1ccc(CNS(=O)(=O)NCc2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.N3S(=O)(=O)N4.c15cccs1.C36.C45 |
45142 | O=S(=O)(NCc1cccs1)NCc1ccccc1F | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.O=S(=O)(N2)N3.c14cccs1.C24.C35 |
45143 | Cc1ccc(CNS(=O)(=O)NCc2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.N3S(=O)(=O)N4.c16ccncc1.C35.C46 |
45144 | O=C(Oc1ccc(-c2csnn2)cc1)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14ccc6cc1.c16csnn1.c15ccco1.O=C35.O34 |
45146 | O=C(Nc1ccc(C(F)(F)F)cc1)c1csnn1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][S][N][=N][Ring1][Branch1] | c13ccc5cc1.c14csnn1.C5(F)(F)F.O=C24.N23 |
45147 | O=C(Nc1ccc(Cl)c(Cl)c1)c1csnn1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][S][N][=N][Ring1][Branch1] | c13ccc(Cl)c(Cl)c1.c14csnn1.O=C24.N23 |
45148 | Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c15nc(=O)n(C7=O)s1.Cc1ccc6cc1.c17ccccc1.C46=O.N45 |
45149 | CC1(C)CN(c2ccc(N3CC(C)(C)C3=O)cc2)C1=O | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][Ring2][Ring1][C][=O] | CC1(C)CN4C1=O.c14ccc5cc1.N15CC(C)(C)C1=O |
45150 | NC(=O)N1CCC(c2cc(-c3cccs3)[nH]n2)CC1 | [N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][C][Ring1][S] | N14CCC6CC1.c16cc5[nH]n1.c15cccs1.NC4=O |
45151 | Cc1cc(C)n(-c2ccnc3cc(Cl)ccc23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][N][=Ring1][P] | c14ccnc2cc(Cl)ccc12.Cc1cc(C)n4n1 |
45152 | COc1ccc(Cn2cc(C#N)c(=O)[nH]c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O][C][=C][Ring1][P] | n14cc(C#N)c(=O)[nH]c1=O.c13ccc5cc1.CO3.C45 |
45153 | COn1ccc2oc(=O)c(NC(=O)c3ccccc3)cc2c1=O | [C][O][N][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O] | COn1ccc2oc(=O)c5cc2c1=O.c16ccccc1.C46=O.N45 |
45155 | COc1ccnc(Nc2ccc(Cl)cc2)c1C#N | [C][O][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][#N] | c13ccnc4c1C#N.c15ccc(Cl)cc1.CO3.N45 |
45156 | COc1ccc(Nc2nccc(OC)c2C#N)cc1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][#N][C][=C][Ring1][P] | c15nccc4c1C#N.c13ccc6cc1.CO3.N56.O4C |
45160 | COC(=O)c1cc2n(n1)CCN(Cc1ccc(C)cc1)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | c14cc2n(n1)CCN5C2=O.c16ccc(C)cc1.C34=O.CO3.C56 |
45161 | COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][=O] | c14cc2n(n1)CCN5C2=O.c16ccccc1F.C34=O.CO3.C56 |
45162 | COC(=O)c1cc2n(n1)CCN(Cc1ccc(F)cc1)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | c14cc2n(n1)CCN5C2=O.c16ccc(F)cc1.C34=O.CO3.C56 |
45163 | COC(=O)c1cc2n(n1)CCN(Cc1ccc(OC)cc1)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][=O] | c15cc2n(n1)CCN6C2=O.c17ccc4cc1.C35=O.CO3.C67.O4C |
45164 | COC(=O)c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][=O] | c14cc2n(n1)CCN5C2=O.c16ccccc1Cl.C34=O.CO3.C56 |
45165 | COC(=O)c1cc2n(n1)CCN(Cc1cccc(OC)c1)C2=O | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][S][=O] | c15cc2n(n1)CCN6C2=O.c17cccc4c1.C35=O.CO3.C67.O4C |
45166 | Clc1ccc(-c2cc(N3CCOCC3)[nH]n2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P] | Clc1ccc5cc1.c15cc4[nH]n1.N14CCOCC1 |
45173 | FC(F)(F)c1cc(N2CCOCC2)nc(-c2ccccn2)n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14cc3nc5n1.N13CCOCC1.c15ccccn1.FC4(F)F |
45177 | CC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][=Ring2][Ring1][Ring2][C] | c15cc4c(=O)oc1C.c16cccc7c1.C7(F)(F)F.CC5=O.C36=O.N34 |
45178 | Cc1snc(SCc2nnc(COc3ccccc3)o2)c1C#N | [C][C][S][N][=C][Branch2][Ring1][=Branch1][S][C][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=Ring2][Ring1][Ring2][C][#N] | Cc1snc9c1C#N.c17nnc8o1.c15ccccc1.S69.C67.C48.O45 |
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