ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
38808 | Cc1cc(=O)oc(C)c1C(=O)OCc1c(F)cccc1Cl | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | Cc1cc(=O)oc(C)c14.c15c(F)cccc1Cl.C24=O.O23.C35 |
38809 | CC(Oc1ccc(Br)cc1)C(=O)Nc1ccncc1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Br)cc1.c15ccncc1.CC3C2=O.O34.N25 |
38810 | CC(Oc1ccc(Br)cc1)C(=O)N1CCCC1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccc(Br)cc1.CC3C2=O.N12CCCC1.O34 |
38811 | CC(=O)Nc1ccc(OCc2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c16ccc5cc1.c17ccc(F)cc1.CC3=O.N36.O45.C47 |
38812 | O=C(Nc1ccc(Cl)cn1)Nc1ccc(F)cc1F | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c14ccc(Cl)cn1.O=C23.N24.N35 |
38813 | CCCC(C)NS(=O)(=O)c1ccc(OC)c(C)c1 | [C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc2c(C)c1.CCCC3C.N34.O2C |
38814 | CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCCC2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.C6CC3=O.N13CCCC1.CC4C.N45 |
38815 | COc1cc(S(=O)(=O)NCc2ccccn2)c(OC)cc1Cl | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][Cl] | c13cc(S6(=O)=O)c4cc1Cl.c17ccccn1.CO3.N56.C57.O4C |
38817 | CCOc1cc(S(=O)(=O)NCc2ccccn2)ccc1Cl | [C][C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl] | c14cc(S6(=O)=O)ccc1Cl.c17ccccn1.CC3.O34.N56.C57 |
38818 | Cn1c(=O)c2ncn(CC(=O)NCc3ccccn3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.c17ccccn1.C6C4=O.N45.C57 |
38819 | CC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1 | [C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC(=O)n1nc6nc14.c16ccc(Cl)cc1.c15ccco1.N34.C35 |
38820 | COC(=O)c1ccccc1NC(=O)NCc1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc16.c18cccs1.C27=O.C34=O.CO2.N36.N45.C58 |
38821 | COc1cc2c(cc1OC)C(c1ccccc1C)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c13cc2c(cc14)C(c1ccccc1C)CC(=O)N2.CO3.O4C |
38822 | CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCO1 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | S5(=O)(=O)c1ccc(Cl)cc1.CC3C2=O.C16CCCO1.N35.N24.C46 |
38823 | CC(C)(C)Nc1nc(SCC(N)=O)nc(N2CCOCC2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | c15nc6nc7n1.N16CCOCC1.CC3(C)C.C4C(N)=O.N35.S47 |
38824 | Cc1cccc(OCC(O)Cn2cnc3ccccc32)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C] | n16cnc2ccccc21.Cc1cccc5c1C.C4C(O)C6.O45 |
38825 | COc1ccc(F)cc1S(=O)(=O)Nc1cccc(O)c1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c12ccc(F)cc1S3(=O)=O.c14cccc(O)c1.CO2.N34 |
38827 | CC(C)(O)C#Cc1ccc(C(=O)NC2CCCCC2)cc1 | [C][C][Branch1][C][C][Branch1][C][O][C][#C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | CC(C)(O)C#Cc1ccc5cc1.C14CCCCC1.C35=O.N34 |
38828 | Cn1cc(CNC(=O)Nc2ccc3c(c2)OCO3)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.Cn1cc8cn1.C45=O.C68.N46.N57 |
38830 | COCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1 | [C][O][C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C(=O)n1nc7nc15.c17ccccc1.c16ccccc1.CO3.N45.C46 |
38832 | COc1ccc(S(=O)(=O)NCc2ccccn2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | c13ccc(S5(=O)=O)c(C)c1C.c16ccccn1.CO3.N45.C46 |
38834 | COc1cc2c(cc1OC)C(c1ccc(C)s1)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][P] | c13cc2c(cc14)C(c1ccc(C)s1)CC(=O)N2.CO3.O4C |
38835 | COc1ccc2oc(=O)c(C(=O)NC(C)(C)C)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C] | c14ccc2oc(=O)c6cc2c1.C5(C)(C)C.C36=O.CO4.N35 |
38836 | CCSc1ccccc1C(=O)NCc1ccc(OC)cc1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccccc16.c17ccc3cc1.C26=O.CC5.S58.N24.C47.O3C |
38837 | COC(=O)c1ccccc1NC(=O)NCc1ccccn1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc16.c18ccccn1.C27=O.C34=O.CO2.N36.N45.C58 |
38838 | O=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][N][C][=N][N][=C][Ring1][Branch1] | O=C2Nn1cnnc1.c13ccc(Br)cc1Cl.N23 |
38839 | N#Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C] | N14C(=O)c2ccccc2S1(=O)=O.N#Cc1ccc4cc1 |
38841 | Cc1cc(C)n(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][N][=Ring2][Ring1][#Branch1] | c15cccc(S4(=O)=O)c1.Cc1cc(C)n(C5=O)n1.N14CCCCC1 |
38843 | Cc1nnc(NC(=O)c2csc3c2CCCC3)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][S][Ring1][P] | c16csc2c1CCCC2.Cc1nnc5s1.C46=O.N45 |
38844 | CNC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc2ccccc2c1.C3(=O)C4.N45C.CN3 |
38845 | CC(C)N1CC(C(=O)Nc2ccc(Cl)cc2Cl)CC1=O | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O] | c14ccc(Cl)cc1Cl.N16CC5CC1=O.CC6C.C35=O.N34 |
38846 | N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCC1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1ccccc14.c14ccccc13.N12CCCCC1.C23=O |
38847 | O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(s1)C(=O)NCCC2.c15ccccc1.O=C35.N34 |
38848 | COc1ccc(C(=O)CSc2nnnn2-c2cccc(C)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc5cc1.c16cccc(C)c1.c17nnnn16.C5(=O)C4.CO3.S47 |
38849 | Cc1sc2nc(C)n(N)c(=O)c2c1-c1ccc(Cl)cc1 | [C][C][S][C][N][=C][Branch1][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][=Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1sc2nc(C)n(N)c(=O)c2c13.c13ccc(Cl)cc1 |
38850 | Cc1ccc(CNc2nnc3n2CCCCC3)cc1 | [C][C][=C][C][=C][Branch1][P][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15nnc2n1CCCCC2.Cc1ccc6cc1.C46.N45 |
38853 | COc1cc(C(=O)NC2CCCCC2C)cc(OC)c1OC | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.C17CCCCC1C.C38=O.CO4.N37.O5C.O6C |
38854 | Cc1cccc(-n2nc(C#N)c3nc4ccccc4n3c2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | n15nc(C#N)c2nc3ccccc3n2c1=O.Cc1cccc5c1 |
38856 | NS(=O)(=O)c1ccc(NCc2cc(=O)[nH]c(=O)[nH]2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15cc(=O)[nH]c(=O)[nH]1.N34.C35 |
38857 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c3cc(=O)n(C)c1=O.c14ccc(Cl)c5c1.C5(F)(F)F.N34 |
38858 | CSc1nnc(NC(=O)Oc2ccccc2)s1 | [C][S][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c17nnc6s1.c15ccccc1.C34=O.CS7.N46.O35 |
38859 | CC(=O)c1cccc(NC(=O)C(C)Oc2ccccc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc6c1.c15ccccc1.C3(=O)C4C.CC7=O.N36.O45 |
38860 | O=C(CC1Cn2cccc2C1=O)Nc1ccc(Br)cc1 | [O][=C][Branch1][#C][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][Branch2][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C15Cn2cccc2C1=O.c14ccc(Br)cc1.O=C3C5.N34 |
38861 | COc1ccc(-c2nnc3n2N=C(C)C(C(C)=O)S3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16nnc2n1N=C(C)C5S2.c14ccc6cc1.C5(C)=O.CO4 |
38863 | CCOC(=O)c1cc(C)nn1Cc1c(F)cccc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.c14cc(C)nn15.C24=O.CC3.O23.C56 |
38864 | FC(F)(F)c1nnc2sc(COc3ccc(Cl)cc3)nn12 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][P][Ring1][=C] | c16nnc2sc7nn12.c15ccc(Cl)cc1.FC6(F)F.C47.O45 |
38865 | Cc1nnc2sc(C3COc4ccccc4O3)nn12 | [C][C][=N][N][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][Ring2][Ring1][C][Ring1][#C] | C15COc2ccccc2O1.Cc1nnc2sc5nn12 |
38866 | O=C(Nc1ccccc1)c1nc[nH]c1C(=O)NC1CCCCC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc1.c16nc[nH]c17.C15CCCCC1.O=C26.C37=O.N24.N35 |
38867 | Cc1cccc(NC(=O)CSc2ncnn2-c2ccccc2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc5c1C.c17ncnn16.c16ccccc1.C3(=O)C4.N35.S47 |
38868 | CCc1ccccc1NC(=O)CSc1ncnn1-c1ccccc1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc14.c17ncnn16.c16ccccc1.C2(=O)C3.CC5.N24.S37 |
38869 | CCc1cccc(NC(=O)CSc2ncnn2-c2ccccc2)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16cccc5c1.c18ncnn17.c17ccccc1.C3(=O)C4.CC6.N35.S48 |
38870 | Cc1csc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)n1 | [C][C][=C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | C4(=O)CS(=O)(=O)c1ccc2ccccc2c1.Cc1csc5n1.N45 |
38872 | O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCCN13 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][N][Ring2][Ring1][#Branch1][Ring1][#C] | O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCCN13 |
38873 | O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCN13 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][N][Ring2][Ring1][=Branch1][Ring1][=C] | O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCN13 |
38874 | Cc1ccc(S(=O)(=O)N2CCc3cccc4c3C2CC(=O)N4)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | N15CCc2cccc3c2C1CC(=O)N3.Cc1ccc(S5(=O)=O)cc1 |
38875 | NC(=O)C1Cc2ccccc2Sc2ccccc21 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | NC(=O)C1Cc2ccccc2Sc2ccccc21 |
38876 | O=C1NC2(CCCCC2)Nc2ccc(Cl)cc21 | [O][=C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S] | O=C1NC2(CCCCC2)Nc2ccc(Cl)cc21 |
38877 | COC(=O)c1cc(Br)c(OC)cc1O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O] | c14cc(Br)c3cc1O.C24=O.CO2.O3C |
38878 | COC(=O)c1cc(Cl)c(OC)c(Br)c1O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][#Branch2][O] | c14cc(Cl)c3c(Br)c1O.C24=O.CO2.O3C |
38879 | O=S(=O)(c1ccccc1)N(Cc1ccco1)c1ccccn1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S3(=O)c1ccccc1.c14ccccn1.c15ccco1.N234.C25 |
38880 | COc1cc(O)c(OC)c2c1C(=O)C(O)C(c1ccccc1)O2 | [C][O][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C] | c13cc(O)c4c2c1C(=O)C(O)C5O2.c15ccccc1.CO3.O4C |
38882 | CC(C)(C)OC(=O)N1CCCC1C(=O)C1C(=O)OC(C)(C)OC1=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O] | C16C(=O)OC(C)(C)OC1=O.N13CCCC15.CC4(C)C.C23=O.C56=O.O24 |
38883 | O=C(CCNc1ccc(F)c(F)c1F)c1cccs1 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(F)c(F)c1F.O=C4CC2.c14cccs1.N23 |
38884 | O=C(CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C2CCS(=O)(=O)c1ccc(Cl)cc1.c12ccc(F)cc1 |
38885 | COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | C4(=O)CCS(=O)(=O)c1ccc(Cl)cc1.c13ccc4cc1.CO3 |
38886 | Cc1ccc(S(=O)(=O)CCC(=O)c2ccc3c(c2)OCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CCC4=O)cc1.c14ccc2c(c1)OCO2 |
38887 | Cn1nnnc1SCC(=O)Nc1cc(F)c(F)cc1F | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14cc(F)c(F)cc1F.Cn1nnnc15.C3C2=O.S35.N24 |
38888 | O=C(CSc1ccccn1)Nc1cc(F)c(F)cc1F | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14cc(F)c(F)cc1F.c15ccccn1.O=C2C3.S35.N24 |
38889 | Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCCC3 | [C][C][=N][C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][P][C][C][C][C][Ring1][=Branch2] | Cc1nc4c2c3c(sc2n1)CCCC3.n14ncc(C#N)c1N |
38890 | CC1=NN(c2cc(C)nc(-c3ccccc3O)n2)C(=O)C1 | [C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2] | c14cc(C)nc5n1.CC1=NN4C(=O)C1.c15ccccc1O |
38891 | Cc1nc(NCc2cccs2)c2c(C)c(C)sc2n1 | [C][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1nc4c2c(C)c(C)sc2n1.c15cccs1.N34.C35 |
38892 | COC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C | [C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][C] | c14c6nn5c1C.c16ccccc1.c15ccccc1.C34=O.CO3 |
38893 | CCOC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1c(C)cc(C)cc1C.C16CCN5CC1.C36=O.CC4.O34 |
38895 | CCOC(=O)C1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c17nc(C)nc2sc3c(c12)CCC3.C18CCN7CC1.C58=O.CC6.O56 |
38896 | Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCC3 | [C][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][C][C][Ring1][Branch2] | Cc1nc4c2c3c(sc2n1)CCC3.N14CCC(C)CC1 |
38897 | Cc1nc(N2CCC(C(N)=O)CC2)c2c3c(sc2n1)CCCC3 | [C][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][Branch1][=Branch2][S][C][Ring1][Branch1][=N][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch2] | Cc1nc4c2c3c(sc2n1)CCCC3.N14CCC5CC1.C5(N)=O |
38901 | CCOc1ccc(Nc2ncnc3c2cnn3C)cc1 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][P] | c16ncnc2c1cnn2C.c15ccc7cc1.CC4.O45.N67 |
38902 | Cc1ccc(C(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16nc7n[nH]1.c17ccncc1.C5(=O)C4.S46 |
38903 | O=C(CSc1nc(-c2ccncc2)n[nH]1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c15nc6n[nH]1.c16ccncc1.O=C4C3.S35 |
38904 | Cc1sc2ncnc(-n3cnc4ccccc43)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][C][=Ring2][Ring1][C][C] | Cc1sc2ncnc5c2c1C.n15cnc2ccccc21 |
38905 | COc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n17ncc2c6ncnc21.c15ccc7cc1.N16CCCC1.CO5 |
38906 | Cc1c(CNc2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C] | Cc1c5c(=O)n6n1C.c14ccc(F)c(F)c1.c16ccccc1.C35.N34 |
38907 | Cc1cc(C)c(NC(=O)C2CCCN2c2ccccc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c4c(C)c1.C16CCCN15.c15ccccc1.C36=O.N34 |
38908 | CCOC(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S] | c17ccc2[nH]ncc2c1.N15CCC8CC1.C45=O.CC6.O46.N78 |
38909 | CN(C)c1ccc(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(Cl)c7c1.c14ccc6cc1.CN4C.C36=O.C7(N)=O.N35 |
38910 | COC(=O)C1=C(C)NC(=O)CC1c1cccc(Cl)c1Cl | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | C2(=O)C1=C(C)NC(=O)CC13.c13cccc(Cl)c1Cl.CO2 |
38913 | Cn1ccnc1C(=O)c1ccccc1C(=O)c1ccccc1 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc14.Cn1ccnc12.c15ccccc1.C23=O.C45=O |
38914 | COc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c17ccc6cc1.N14CCOCC1.C46=O.CO5 |
38915 | CCOC(=O)c1c(C)n(CCO)c2cc(O)cc(C)c12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][#C][Ring1][Branch2] | c15c(C)n6c2cc(O)cc(C)c12.C35=O.C6CO.CC4.O34 |
38916 | Cn1cc(-c2nnc(-c3ccccc3)o2)c2ccccc2c1=O | [C][N][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1cc4c2ccccc2c1=O.c14nnc5o1.c15ccccc1 |
38917 | COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(F)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C2(=O)C1=C(C)NC(=O)CC13.c13ccc(F)c(F)c1.CO2 |
38918 | Nc1nc(N)c2nc(SCc3ccccc3)[nH]c2n1 | [N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][=N][=N][Ring2][Ring1][C] | Nc1nc(N)c2nc6[nH]c2n1.c15ccccc1.S46.C45 |
38919 | c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][S] | c1ccc2c(c1)[nH]c1c4ncnc12.N14CCCCC1 |
38920 | c1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][S] | c1ccc2c(c1)[nH]c1c4ncnc12.N14CCOCC1 |
38921 | COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)cc1F | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C2(=O)C1=C(C)NC(=O)CC13.c13ccc(F)cc1F.CO2 |
38922 | COc1ccc(C2NC(=O)Cc3cc(OC)c(OC)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c14ccc(C2NC(=O)Cc3cc5c6cc32)cc1.CO4.O5C.O6C |
38923 | Cc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4 | [C][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][N][Ring1][=C][Ring1][O][C][C][C][Ring1][Branch2] | Cc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4 |
38925 | CCOC(=O)C1CCN(c2nc(C)cnc2C)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][C][C][Ring1][=C] | c15nc(C)cnc1C.C16CCN5CC1.C36=O.CC4.O34 |
38926 | Oc1cccc(CNc2ccc(F)c(Cl)c2)c1 | [O][C][=C][C][=C][C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S] | c14ccc(F)c(Cl)c1.Oc1cccc5c1.C35.N34 |
38927 | Cc1onc(-c2ccc(F)cc2)c1C(=O)NC(C)C | [C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1onc6c15.c16ccc(F)cc1.C35=O.C4(C)C.N34 |
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