ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45881 | CS(=O)(=O)c1ccc(Nc2ccc(Cl)cc2)nn1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][=C] | CS(=O)(=O)c1ccc3nn1.c14ccc(Cl)cc1.N34 |
45882 | CS(=O)(=O)c1ccc(Nc2ccc(OC(F)(F)F)cc2)nn1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=N][Ring2][Ring1][C] | CS(=O)(=O)c1ccc4nn1.c15ccc3cc1.O3C(F)(F)F.N45 |
45883 | COc1ccc(OC)c(Nc2ccc(S(C)(=O)=O)nn2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15ccc(S(C)(=O)=O)nn1.c13ccc4c6c1.CO3.O4C.N56 |
45884 | Cc1ccc(-c2nnc(C)c(N3CCCC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c15nnc(C)c4n1.Cc1ccc5cc1.N14CCCC1 |
45886 | CCOC(=O)n1c(=O)n(Cc2ccccc2)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | C3(=O)n1c(=O)n5c2ccccc21.c16ccccc1.CC4.O34.C56 |
45887 | CCOC(=O)c1nnc(-c2ccccc2)nc1N1CC(C)OC(C)C1 | [C][C][O][C][=Branch1][C][=O][C][=N][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] | c16nnc7nc15.N15CC(C)OC(C)C1.c17ccccc1.C36=O.CC4.O34 |
45888 | CCOC(=O)c1nnc(-c2ccccc2)nc1NC | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C] | c16nnc7nc15.c17ccccc1.C36=O.CC4.O34.N5C |
45889 | CCOC(=O)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | C3(=O)n1c(=O)n5c2ccccc21.c16ccc(C)cc1.CC4.O34.C56 |
45890 | CCOC(=O)n1c(=O)n(Cc2ccccc2C)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | C3(=O)n1c(=O)n5c2ccccc21.c16ccccc1C.CC4.O34.C56 |
45891 | CCOC(=O)n1c(=O)[nH]c2ccc(Br)cc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O] | C3(=O)n1c(=O)[nH]c2ccc(Br)cc21.CC4.O34 |
45892 | CCOC(=O)n1c(=O)n(C)c2ccc(Br)cc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)n1c(=O)n(C)c2ccc(Br)cc21.CC4.O34 |
45893 | C=CCn1c(=O)n(C(=O)OCC)c2cc(Br)ccc21 | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][S] | n15c(=O)n(C3=O)c2cc(Br)ccc21.C=CC5.O34.C4C |
45894 | CCOC(=O)n1c(=O)n(Cc2ccc(OC)cc2)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C3(=O)n1c(=O)n6c2ccccc21.c17ccc5cc1.CC4.O34.C67.O5C |
45895 | CCOC(=O)n1c(=O)n(Cc2ccc(F)cc2)c2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | C3(=O)n1c(=O)n5c2ccccc21.c16ccc(F)cc1.CC4.O34.C56 |
45896 | CCOC(=O)n1c(=O)n(C)c2ccc(Cl)cc21 | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)n1c(=O)n(C)c2ccc(Cl)cc21.CC4.O34 |
45897 | C=CCn1c(=O)n(C(=O)OCC)c2cc(Cl)ccc21 | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S] | n15c(=O)n(C3=O)c2cc(Cl)ccc21.C=CC5.O34.C4C |
45898 | CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1N1CCCC1 | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | c16nnc7nc15.c17ccc(C)cc1.N15CCCC1.C36=O.CC4.O34 |
45899 | CCOC(=O)c1nnc(-c2cccs2)nc1N1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c16nnc7nc15.N15CCOCC1.c17cccs1.C36=O.CC4.O34 |
45901 | CCOC(=O)c1nnc(-c2cccs2)nc1NCc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc9nc16.c18ccccc1.c19cccs1.C37=O.CC4.O34.N56.C58 |
45903 | O=C(NCC(O)c1ccc2ccccc2c1)c1c(F)cccc1F | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16ccc2ccccc2c1.c15c(F)cccc1F.C4C6O.O=C35.N34 |
45904 | CCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][P][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][Cl][N][=Ring1][S] | c17cc5c(Cl)cc1Cl.c16nc(C)n7n1.C36=O.CC4.O34.O5C |
45905 | Cc1ccc(NC(=O)OCc2ccccc2[S+](C)[O-])cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring2][Ring1][Ring2] | c17ccccc1[S+](C)[O-].Cc1ccc6cc1.C34=O.N46.O35.C57 |
45906 | CCSc1nnc(-c2ccccc2SC)o1 | [C][C][S][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][O][Ring1][=N] | c16ccccc15.c14nnc6o1.CC3.S34.S5C |
45907 | CN(C)c1nc(-c2ccccn2)nnc1-c1ccccc1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc4nnc15.c14ccccn1.c15ccccc1.CN3C |
45908 | CC(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][=N][Ring1][=Branch2] | c14cccn2c5nnc12.CC(C)C3=O.C5(F)(F)F.N34 |
45909 | CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][=N][Ring1][=Branch2] | c14cccn2c5nnc12.CC(C)(C)C3=O.C5(F)(F)F.N34 |
45910 | O=C(Nc1cccn2c(C(F)(F)F)nnc12)C1CC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][=N][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c14cccn2c6nnc12.C6(F)(F)F.O=C35.C15CC1.N34 |
45911 | CSc1ccccc1-c1nc(-c2ccccn2)no1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c13ccccc15.c15nc4no1.c14ccccn1.CS3 |
45913 | CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=O)n(N)c1N | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][N][C][=Ring2][Ring1][C][N] | c16c7c(C#N)c(=O)n(N)c1N.c17ccc5cc1.C36=O.CC4.O34.O5C |
45915 | Nc1nc(Sc2ccc(Cl)cc2)cc(N2CCOCC2)n1 | [N][C][=N][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Nc1nc3cc4n1.c15ccc(Cl)cc1.N13CCOCC1.S45 |
45916 | COc1cc(NC(=O)Nc2ccccc2)c(C(C)=O)cc1OC | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc7c9cc16.c18ccccc1.C34=O.C9(C)=O.CO5.N37.N48.O6C |
45920 | COc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C][#N] | c14ccnc5c1C#N.N15CCN6CC1.c16ccc(Cl)cc1.CO4 |
45921 | CC(C)C(=O)NCc1cc(-c2ccc(Cl)cc2)no1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c16ccc(Cl)cc1.c15cc6no1.CC(C)C3=O.N34.C45 |
45922 | O=S(=O)(NCc1cc(-c2ccccc2)no1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S4(=O)c1ccccc1.c15cc6no1.c16ccccc1.N34.C35 |
45923 | Cc1nc2sccn2c1C(=O)Nc1ccc(Cl)cc1 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc2sccn2c15.c14ccc(Cl)cc1.C35=O.N34 |
45924 | Cc1nc2sccn2c1C(=O)Nc1cccc(C(F)(F)F)c1 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1nc2sccn2c15.c14cccc6c1.C6(F)(F)F.C35=O.N34 |
45925 | CCC[S+]([O-])c1nc(C)cc(C)c1S(C)(=O)=O | [C][C][C][S+1][Branch1][C][O-1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | CCC[S+]([O-])c1nc(C)cc(C)c1S(C)(=O)=O |
45926 | CCCS(=O)(=O)c1nc(C)cc(C)c1S(C)(=O)=O | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | CCCS(=O)(=O)c1nc(C)cc(C)c1S(C)(=O)=O |
45929 | Cc1cc(C)nc(NC(=O)c2c(C)nc3sccn23)c1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c16c(C)nc2sccn12.Cc1cc5nc(C)c1.C46=O.N45 |
45930 | COC(=O)c1sccc1NC(=O)c1c(C)nc2sccn12 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1] | c17c(C)nc2sccn12.c16sccc15.C36=O.C47=O.CO3.N45 |
45931 | Cc1cc(C)c(S(C)(=O)=O)c([S+]([O-])c2ccc(Cl)cc2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][S][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c(S(C)(=O)=O)c([S+]([O-])c2ccc(Cl)cc2)n1 |
45932 | CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1 | [C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c16ccc(Cl)cc1.c15cc6no1.CC3=O.N34.C45 |
45933 | Cc1nc2sccn2c1-c1nnc(SC(C)C)o1 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][=N][N][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][O][Ring1][=Branch2] | Cc1nc2sccn2c15.c15nnc4o1.C3(C)C.S34 |
45934 | CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13c(Br)cnn14.c14ccc(C)cc1.C23=O.CN2 |
45937 | O=c1c2cc(Cl)cc(Cl)c2nc(C(F)(F)F)n1O | [O][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][S][O] | O=c1c2cc(Cl)cc(Cl)c2nc3n1O.C3(F)(F)F |
45938 | CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N | [C][C][Branch1][C][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][#N] | c14nc(N)nc5c1C#N.c15cccs1.CC3C.S34 |
45939 | CCSc1nc(N)nc(-c2cccs2)c1C#N | [C][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][#N] | c14nc(N)nc5c1C#N.c15cccs1.CC3.S34 |
45940 | COc1ccc(Cn2ccc(-c3ccccc3)c(C#N)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | n15ccc7c(C#N)c1=O.c14ccc6cc1.c17ccccc1.CO4.C56 |
45941 | Cc1c(-c2csc(-c3ccccc3)n2)sc2ncnn12 | [C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][S][C][=N][C][=N][N][Ring2][Ring1][Ring1][Ring1][Branch1] | Cc1c4sc2ncnn12.c14csc5n1.c15ccccc1 |
45942 | Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N | [C][C][S][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][S][C][#N] | Cc1snc5c1C#N.c14ccc(F)cc1.C3C4=O.S35 |
45943 | COc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C] | c16nsc(C)c1C#N.c13ccc5cc1.C5(=O)C4.CO3.S46 |
45945 | Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 | [N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Nc1nc4cc5n1.N15CCN6CC1.c16ccccc1.N14CCCC1 |
45946 | c1ccc(-n2cc(-c3nc4ccccc4o3)cn2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16nc2ccccc2o1.c1ccc5cc1.n15cc6cn1 |
45947 | CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)S(C)(=O)=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc(Cl)cc1.CC4(C)C.S6(C)(=O)=O.C23=O.N356.O24.C57 |
45948 | CC(C)(C)OC(=O)N(Cc1ccccc1)S(C)(=O)=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccccc1.CC4(C)C.S6(C)(=O)=O.C23=O.N356.O24.C57 |
45950 | CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)S(C)(=O)=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ccc2c(c1)OCO2.CC5(C)C.S7(C)(=O)=O.C34=O.N467.O35.C68 |
45951 | COc1cccc(CN(C(=O)OC(C)(C)C)S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | c15cccc8c1.C4(C)(C)C.S7(C)(=O)=O.N367.C23=O.CO5.C68.O24 |
45952 | COc1ccc(N(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C] | c15ccc7cc1.C4(C)(C)C.S6(C)(=O)=O.N367.C23=O.CO5.O24 |
45953 | CCOC(=O)Cn1c(=O)cc(C)c2cccc(C)c21 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][=N] | n15c(=O)cc(C)c2cccc(C)c21.C3(=O)C5.CC4.O34 |
45955 | CCCC(=O)OC1CCS(=O)(=O)c2sccc21 | [C][C][C][C][=Branch1][C][=O][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O] | O3C1CCS(=O)(=O)c2sccc21.CCCC3=O |
45956 | CC(C)(C)C(=O)OC1CCS(=O)(=O)c2sccc21 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O] | O3C1CCS(=O)(=O)c2sccc21.CC(C)(C)C3=O |
45957 | O=C(OC1CCS(=O)(=O)c2sccc21)C1CC1 | [O][=C][Branch2][Ring1][Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O][C][C][C][Ring1][Ring1] | O3C1CCS(=O)(=O)c2sccc21.O=C34.C14CC1 |
45958 | O=S1(=O)CCC(Sc2ccccc2)c2ccsc21 | [O][=S][=Branch1][C][=O][C][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][Ring1][P] | O=S1(=O)CCC(S3)c2ccsc21.c13ccccc1 |
45959 | COc1cccc(SC2CCS(=O)(=O)c3sccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O][=C][Ring2][Ring1][C] | S5C1CCS(=O)(=O)c2sccc21.c14cccc5c1.CO4 |
45960 | c1ccc(-c2nc(N3CCCC3)cc(N3CCOCC3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16nc4cc5n1.c1ccc6cc1.N15CCOCC1.N14CCCC1 |
45961 | CCOC(=O)c1cnc(SC)nc1N1CCCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | c15cnc6nc14.N14CCCC1.C25=O.CC3.O23.S6C |
45962 | NC(=O)COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C] | c15ncc7cc1Cl.c14ccc6cc1.NC(=O)C3.C7(F)(F)F.O34.C56 |
45963 | COc1ccc2ccccc2c1[S+]([O-])N1CCOCC1 | [C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S+1][Branch1][C][O-1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc2ccccc2c1[S+]([O-])N1CCOCC1.CO3 |
45964 | CC(C)(C)C(=O)Nc1ncccc1C(=O)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ncccc14.CC(C)(C)C2=O.c15ccccc1.C45=O.N23 |
45966 | COC(=O)c1nn(-c2ccc(OC)cc2)ccc1=O | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O] | c15nn6ccc1=O.c16ccc4cc1.C35=O.CO3.O4C |
45967 | CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1 | [C][S][C][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | c16nn4ccc1=O.c15nccc6n1.c14ccc(C)cc1.CS5 |
45968 | CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1 | [C][C][S][C][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | c17nn5ccc1=O.c16nccc7n1.c15ccc(C)cc1.CC4.S46 |
45969 | Cc1cc2ncc(-n3cncn3)c(-c3ccccc3)n2n1 | [C][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1cc2ncc4c5n2n1.c15ccccc1.n14cncn1 |
45970 | O=C(CNC(=O)C1Cc2c(ccc3ccccc23)O1)c1ccccc1 | [O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16Cc2c(ccc3ccccc23)O1.c17ccccc1.O=C7C5.C46=O.N45 |
45971 | O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCC2CCCO2)c1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C] | c16ccc(F)cc1.c17c[nH]c5c1.C18CCCO1.O=C67.C35=O.N34.C48 |
45972 | O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2cccs2)c1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c16ccc(F)cc1.c17c[nH]c5c1.c18cccs1.O=C67.C35=O.N34.C48 |
45973 | CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(N)=O)c2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][=C][Ring1][S] | c16ccc4cc1.c15c[nH]c3c1.CC6(C)C.C45=O.C3(N)=O |
45974 | CC(C)N(C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][NH1][Ring1][=C][C][Branch1][C][C][C] | c18ccc(F)cc1.c16cc7c[nH]1.CC4C.N345.C36=O.C78=O.C5(C)C |
45975 | Cc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18c[nH]c6c1.c19cccnc1.C78=O.C46=O.N45.C59 |
45976 | O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccco2)c1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c16ccc(F)cc1.c17c[nH]c5c1.c18ccco1.O=C67.C35=O.N34.C48 |
45977 | COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccco3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c19c[nH]c7c1.c1%10ccco1.C89=O.C47=O.CO5.N46.C6%10 |
45978 | CCC(C)NC(=O)c1cc(C(=O)c2ccc(C)cc2)c[nH]1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][NH1][Ring1][=C] | c17ccc(C)cc1.c15cc6c[nH]1.CCC4C.C35=O.C67=O.N34 |
45979 | COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.c19c[nH]c7c1.c1%10cccnc1.C89=O.C47=O.CO5.N46.C6%10 |
45980 | Cc1ccc(S(=O)(=O)N2C=CC(C(F)(F)F)=NCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N13C=CC(C(F)(F)F)=NCC1.Cc1ccc(S3(=O)=O)cc1 |
45981 | Cc1ccc(C(=O)N2C=CC(C(F)(F)F)=NCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N13C=CC(C(F)(F)F)=NCC1.Cc1ccc4cc1.C34=O |
45982 | COc1cccc(C(=O)c2c[nH]c(C(=O)NCC3CCCO3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c19c[nH]c7c1.C1%10CCCO1.C89=O.C47=O.CO5.N46.C6%10 |
45983 | COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c19c[nH]c7c1.c1%10cccs1.C89=O.C47=O.CO5.N46.C6%10 |
45985 | O=S(=O)(Nc1ccc2nccnc2c1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(F)cc1.c14ccc2nccnc2c1.N34 |
45986 | COC(=O)c1cn(CCc2c[nH]c3ccccc23)c(=O)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c15cn6c(=O)c2ccccc12.c17c[nH]c2ccccc12.C45=O.C6C7.CO4 |
45988 | CNC(=O)COc1ccc(=O)n(-c2ccccc2)n1 | [C][N][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] | c15ccc(=O)n6n1.c16ccccc1.C3(=O)C4.CN3.O45 |
45989 | CC1CN(C(=O)COc2ccc(=O)n(-c3ccccc3)n2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][N][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][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1CN4CC(C)O1.c16ccc(=O)n7n1.c17ccccc1.C4(=O)C5.O56 |
45990 | O=C(COc1ccc(=O)n(-c2ccccc2)n1)N1CCCCCC1 | [O][=C][Branch2][Ring1][Branch2][C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][N][C][C][C][C][C][C][Ring1][#Branch1] | c15ccc(=O)n6n1.N13CCCCCC1.c16ccccc1.O=C3C4.O45 |
45991 | CN(C)C(=O)COc1ccc(=O)n(-c2ccccc2)n1 | [C][N][Branch1][C][C][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] | c15ccc(=O)n6n1.c16ccccc1.C3(=O)C4.CN3C.O45 |
45992 | O=C(c1cc2cc3ccccc3nc2s1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c15cc2cc3ccccc3nc2s1.N14CCOCC1.O=C45 |
45994 | O=C(NC1CC1)c1cc2cc3ccccc3nc2s1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][Ring1][=N] | c16cc2cc3ccccc3nc2s1.O=C46.C15CC1.N45 |
45995 | Cc1ccc(S(=O)(=O)CC(O)COc2ccccc2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CC(O)C3)cc1.c14ccccc1C#N.O34 |
45999 | N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | C3C(O)CS(=O)(=O)c1ccc(F)cc1.N#Cc1ccc4cc1.O34 |
46000 | O=S(=O)(CC(O)COc1ccccc1Cl)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][P][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC(O)C2)c1ccccc1.c13ccccc1Cl.O23 |
46001 | O=S(=O)(CC(O)COc1ccccc1Cl)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch1][P][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S(=O)(CC(O)C2)c1ccc(F)cc1.c13ccccc1Cl.O23 |
46004 | CC(C(=O)NC(C)(C)C)n1c(C(F)(F)F)nc2ccccc21 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c6nc2ccccc21.CC5C3=O.C4(C)(C)C.C6(F)(F)F.N34 |
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