ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
22791 | CCOC(=O)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring1][=C][=O] | n16c(=O)c2c(nc3n2CCS3)n(C)c1=O.C4(=O)C6.CC5.O45 |
22792 | O=C(NC1CCC(NC(=O)C2CCCC2)CC1)C1CCCC1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1] | C15CCC6CC1.C18CCCC1.C17CCCC1.O=C37.C48=O.N35.N46 |
22793 | O=C(Nc1ccc2c(c1)OCO2)NC1CCCCC1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C16CCCCC1.O=C34.N35.N46 |
22795 | Cc1ccc(Nc2nc3nonc3n3cnnc23)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][=N][N][=C][Ring1][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | c14nc2nonc2n2cnnc12.Cc1ccc5cc1Cl.N45 |
22796 | Nc1nnc2c(Nc3ccccc3)nc3nonc3n12 | [N][C][=N][N][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][O][N][=C][Ring1][Branch1][N][Ring2][Ring1][Ring1][Ring1][S] | Nc1nnc2c4nc3nonc3n12.c15ccccc1.N45 |
22797 | CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c17nc(C)c8s1.C39=O.C48=O.N4(C)C.CC5.O56.N37 |
22801 | COC(=O)c1cc(C)sc1NC(=O)CSc1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(C)sc15.c17ccccc1.C3(=O)C4.C26=O.CO2.N35.S47 |
22802 | COc1cc(NC(=O)COc2ccc(C)cc2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc9cc7c18.c16ccc(C)cc1C.C3(=O)C4.CO5.N39.O46.O7C.O8C |
22803 | Cc1c(C(N)=O)sc(NC(=O)c2ccccc2)c1C(=O)OC(C)C | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | Cc1c7sc6c19.c18ccccc1.C7(N)=O.C48=O.C39=O.C5(C)C.N46.O35 |
22805 | COC(=O)c1c(NC(=O)c2ccccc2)sc(C(N)=O)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][P][C] | c17c5sc6c1C.c18ccccc1.C37=O.C48=O.C6(N)=O.CO3.N45 |
22806 | O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=N][Ring1][Branch1] | O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1 |
22807 | Cc1c(Br)c(C(=O)Nc2ccccc2)nn1C | [C][C][=C][Branch1][C][Br][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][C] | Cc1c(Br)c5nn1C.c14ccccc1.C35=O.N34 |
22808 | Cn1cc(Br)c(C(=O)Nc2ccccc2C(N)=O)n1 | [C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][C] | Cn1cc(Br)c5n1.c14ccccc16.C35=O.C6(N)=O.N34 |
22809 | CC(=O)c1cccc(NC(=O)Cn2nc(C(F)F)cc2C)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15cccc4c1.n16nc7cc1C.C3(=O)C6.CC5=O.C7(F)F.N34 |
22810 | Cc1cc(C(F)F)nn1CC(=O)Nc1cccc(F)c1 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1cc5nn14.c13cccc(F)c1.C4C2=O.C5(F)F.N23 |
22811 | Cc1ccc(F)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C] | Cc1ccc(F)cc13.n14nc5cc1C.C2(=O)C4.C5(F)(F)F.N23 |
22813 | Cc1nn(Cc2ccc(C(=O)NCc3ccccc3)o2)c(C)c1Cl | [C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1nn7c(C)c1Cl.c18ccc6o1.c19ccccc1.C46=O.C78.N45.C59 |
22814 | Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccccc1F | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1cc5nn14.c13ccccc1F.C5(F)(F)F.C4C2=O.N23 |
22815 | CCn1nc(C)c(NC(=O)Cc2ccc(Cl)cc2)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][C] | n15nc(C)c4c1C.c16ccc(Cl)cc1.C3(=O)C6.CC5.N34 |
22817 | Cc1ccc(C)c(OCC(=O)Nc2c(C)cccc2C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16c(C)cccc1C.C4C3=O.O45.N36 |
22818 | O=c1c(=Cc2ccc3c(c2)OCO3)sc2nc3cccnc3n12 | [O][=C][C][=Branch1][P][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][Ring1][=Branch2] | O=c1c(=Cc2ccc3c(c2)OCO3)sc2nc3cccnc3n12 |
22819 | Cc1cccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1cccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 |
22821 | COC(=O)c1cc(C)sc1NC(=O)c1ccc(OC(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c17cc(C)sc16.c18ccc5cc1.C27=O.C38=O.C4(C)C.CO2.N36.O45 |
22822 | CCn1ccc(C(=O)Nc2cc(Cl)ccc2Cl)n1 | [C][C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c14cc(Cl)ccc1Cl.n16ccc5n1.C35=O.CC6.N34 |
22823 | Cc1c(Cl)c(C(=O)NCc2ccc(F)cc2)nn1C | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][P][C] | Cc1c(Cl)c5nn1C.c16ccc(F)cc1.C35=O.N34.C46 |
22824 | CCc1cccc(NC(=O)c2c(Cl)c(C)nn2C)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Ring1][P] | c15c(Cl)c(C)nn1C.c16cccc4c1.C35=O.CC6.N34 |
22825 | Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][#C][C][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(nc5n2C)n(C)c1=O.c16ccc2c(c1)OCO2.O56 |
22826 | Cc1c(Cl)c(C(=O)Nc2ccc(F)c(Cl)c2)nn1C | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][N][Ring1][P][C] | Cc1c(Cl)c5nn1C.c14ccc(F)c(Cl)c1.C35=O.N34 |
22827 | CCC(NC(=O)c1ccccc1F)c1ccccc1 | [C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1F.c15ccccc1.CCC35.C24=O.N23 |
22828 | Cc1cc(C)cc(OCC(=O)Nc2ncc(C)s2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1cc5cc(C)c1.c16ncc(C)s1.C4C3=O.O45.N36 |
22829 | Cc1ccc(F)c(NC(=O)Cn2nc(C(F)F)cc2C)c1 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(F)c4c1.n15nc6cc1C.C3(=O)C5.C6(F)F.N34 |
22830 | CCn1nc(C)c(NC(=O)c2cccc(C)c2)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][S][C] | n16nc(C)c4c1C.c15cccc(C)c1.C35=O.CC6.N34 |
22831 | COc1ccc(NC(=O)c2cc(Cl)ccc2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][Ring1][P] | c16cc(Cl)ccc1N.c14ccc5cc1.C36=O.CO4.N35 |
22832 | NS(=O)(=O)c1ccc(CCNC(=O)NC2CCCCC2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc7cc1.C16CCCCC1.C7C5.C34=O.N35.N46 |
22835 | Cc1c(CNC(=O)c2cccc(Br)c2)cnn1C | [C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][N][Ring1][S][C] | Cc1c6cnn1C.c15cccc(Br)c1.C35=O.C46.N34 |
22836 | CCC(NC(=O)c1ccccc1)c1ccc(C)cc1 | [C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccc(C)cc1.c14ccccc1.CCC35.C24=O.N23 |
22837 | Cn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c14ccccc16.Cn1ccc5n1.c17ccccc1.C35=O.N34.S67 |
22839 | Cn1c(CNc2ccc(O)cc2)c(C#N)c2ccccc21 | [C][N][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c5c(C#N)c2ccccc21.c14ccc(O)cc1.C35.N34 |
22840 | COC(=O)c1sc(NC(=O)C2CCC2)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][S][C] | c17sc6c9c1C.C18CCC1.C37=O.C58=O.C49=O.CO3.N56.O4C |
22841 | O=C(COc1cc(Cl)ccc1Cl)NC1CC1 | [O][=C][Branch1][#C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Ring1][Ring1] | c14cc(Cl)ccc1Cl.O=C2C3.C15CC1.O34.N25 |
22843 | COc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c18ccc2c(c1)OCCO2.c15ccc7cc16.C48=O.CO5.N47.O6C |
22844 | O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnccn1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13cc5ccc1Cl.c14cnccn1.C5(F)(F)F.O=C24.N23 |
22845 | Cc1ccc(C)c(OCC(=O)NCc2ccccn2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c5c1.c17ccccn1.C4C3=O.O45.N36.C67 |
22846 | CC1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch2][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch1] | CC1CCc2c(sc5c27)C1.c16cnccn1.C46=O.C7(N)=O.N45 |
22847 | CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(C)o1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c17cc8sc15.c16ccc(C)o1.C27=O.C8(C)C.C36=O.CC4.O24.N35 |
22848 | Cc1cc(NC(=O)c2c(Cl)c(C)nn2C)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=N][O][Ring1][S] | c15c(Cl)c(C)nn1C.Cc1cc4no1.C35=O.N34 |
22849 | CC(Oc1ccccc1Cl)C(=O)N1CCOCC1 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1Cl.N12CCOCC1.CC3C2=O.O34 |
22850 | CC(C)Oc1ccc(C(=O)NCc2cccnc2)cc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc7cc1.c18cccnc1.CC4C.C37=O.O45.N36.C68 |
22853 | Cc1ccc(F)c(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1ccc(F)c5c1.n17nc(C)cc1C.c16ccc8o1.C46=O.N45.C78 |
22854 | COC(=O)c1cc(C)sc1NC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16cc(C)sc14.c15cccs1.C26=O.C35=O.CO2.N34 |
22855 | CC1CN(C(=O)C2CC2)C(C)CN1C(=O)C1CC1 | [C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][N][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | CC1CN3C(C)CN14.C35=O.C15CC1.C46=O.C16CC1 |
22856 | NC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCC2 | [N][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][C][=C][Ring1][N][C][C][C][C][C][Ring1][#Branch1] | c16c4sc2c1CCCCC2.C15CCC1.NC6=O.C35=O.N34 |
22857 | COc1cc(OC)cc(C(=O)Nc2nc(C)c(C)s2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14cc5cc7c1.c16nc(C)c(C)s1.C37=O.CO4.O5C.N36 |
22859 | Cc1c(NC(=O)C2CCC2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C] | Cc1c4c(=O)n6n1C.c16ccccc1.C15CCC1.C35=O.N34 |
22860 | O=C(NC1CCCc2ccccc21)c1csc2c1CCCC2 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | N3C1CCCc2ccccc21.c14csc2c1CCCC2.O=C34 |
22861 | O=C(c1ccco1)N1CCN(C(=O)c2csc3c2CCCC3)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | c17csc2c1CCCC2.N14CCN5CC1.c16ccco1.O=C46.C57=O |
22862 | CCn1ncc(Cl)c1C(=O)NC(C)c1ccccc1 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15ncc(Cl)c14.c16ccccc1.C24=O.C36C.CC5.N23 |
22863 | CCn1nccc1C(=O)Nc1ccc(C)c(Cl)c1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(C)c(Cl)c1.n15nccc14.C24=O.CC5.N23 |
22864 | Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2] | c14sc2c(c16)CCC2.Cn1ncc(Cl)c15.C35=O.C6(N)=O.N34 |
22865 | Cc1ccc(C(C)NS(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccccc1.Cc1ccc5cc1.C35C.N34 |
22867 | CCC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(Cl)cc1.CCC2(C)C.N23 |
22868 | CCn1ncc(Br)c1C(=O)Nc1cc(C)cc(C)c1 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c13cc(C)cc(C)c1.n15ncc(Br)c14.C24=O.CC5.N23 |
22870 | CC1CN(C(=O)C2CCC2)C(C)CN1C(=O)C1CCC1 | [C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | CC1CN3C(C)CN14.C15CCC1.C16CCC1.C35=O.C46=O |
22871 | Cc1ccc(NC(=O)c2ccnn2C)c(Br)c1 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][Br][=C][Ring1][S] | Cc1ccc4c(Br)c1.c15ccnn1C.C35=O.N34 |
22872 | CCSc1nnc(NC(=O)CCC2CCCC2)s1 | [C][C][S][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | c17nnc5s1.C3(=O)CC6.C16CCCC1.CC4.S47.N35 |
22873 | CC(=O)Nc1ccc(S(=O)(=O)NCc2cccs2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.c17cccs1.CC3=O.N36.N45.C47 |
22874 | CC(NC(=O)c1cc2cc(Cl)ccc2oc1=O)C1CCCO1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][C][C][C][O][Ring1][Branch1] | c15cc2cc(Cl)ccc2oc1=O.C16CCCO1.CC46.C35=O.N34 |
22876 | CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c16sc2c(c18)CCC2.n19ccc7n1.C57=O.C48=O.CC9.N56.O4C |
22877 | CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1 | [C][C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][Branch1] | c16sc2c(c18)CCCC2.n19ccc7n1.C57=O.C48=O.CC9.N56.O4C |
22878 | Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(O)CS1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][S][Ring1][#Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(O)CS1 |
22880 | Cc1cc(C(=O)Nc2ccc(Cl)cc2F)no1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][O][Ring1][S] | c14ccc(Cl)cc1F.Cc1cc5no1.C35=O.N34 |
22881 | Cc1sc(NC(=O)c2ccnn2C)c(C#N)c1-c1ccc(F)cc1 | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Branch1][Ring1][C][#N][C][=Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1sc4c(C#N)c16.c16ccc(F)cc1.c15ccnn1C.C35=O.N34 |
22882 | Cc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)no1 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Ring1] | c14ccc(Cl)cc16.Cc1cc5no1.C6(F)(F)F.C35=O.N34 |
22884 | CC(Cc1ccccc1)NC(=O)c1ccc(Cn2cc(Cl)cn2)o1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][O][Ring1][N] | c18ccccc1.c15ccc7o1.n16cc(Cl)cn1.CC4C8.C35=O.N34.C67 |
22885 | CCn1nccc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc7cc1.n18nccc16.C36=O.C27=O.C4(C)C.CC8.N35.O24 |
22886 | CCn1ccc(C(=O)Nc2ccc(Cl)cc2Cl)n1 | [C][C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c14ccc(Cl)cc1Cl.n16ccc5n1.C35=O.CC6.N34 |
22887 | Cc1nn(C)cc1CNC(=O)COc1ccc(Cl)cc1Cl | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.Cc1nn(C)cc16.C2(=O)C3.C56.N25.O34 |
22888 | COc1ccc(Cl)cc1C(=O)NCc1cn(C)nc1C | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | c13ccc(Cl)cc15.c16cn(C)nc1C.C25=O.CO3.N24.C46 |
22889 | Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][C] | c15c(F)cccc1Cl.Cc1cccc4n1.C3(=O)C5.N34 |
22890 | Cc1cccc(NC(=O)Cc2ccccc2Cl)n1 | [C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | Cc1cccc4n1.c15ccccc1Cl.C3(=O)C5.N34 |
22891 | Cc1ccnc(NC(=O)Cc2ccccc2Cl)c1 | [C][C][=C][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | Cc1ccnc4c1.c15ccccc1Cl.C3(=O)C5.N34 |
22892 | CCCc1cc(C(=O)OC)c(NC(=O)c2cc(C)on2)s1 | [C][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring2][Ring1][C] | c18cc7c5s1.c16cc(C)on1.CCC8.C37=O.C46=O.O3C.N45 |
22894 | CCOc1ccccc1C(=O)Nc1cc2c(cc1C(C)=O)OCO2 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][O][C][O][Ring1][#Branch2] | c16cc2c(cc18)OCO2.c15ccccc17.C37=O.C8(C)=O.CC4.O45.N36 |
22895 | Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(C)c(C)c3)nc2n1 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc7n2nc6nc2n1.c15ccc(C)c(C)c1.C7(F)F.C46=O.N45 |
22896 | CCC(NC(=O)c1csc2c1CCCC2)c1ccccc1 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15csc2c1CCCC2.c16ccccc1.CCC46.C35=O.N34 |
22897 | Cn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1 | [C][N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][C][=N][Ring2][Ring1][Ring2] | c16sc2cc(Cl)ccc2c1Cl.Cn1cc7cn1.C46=O.C57.N45 |
22898 | Cc1nn(C)cc1CNC(=O)NC1CCCCC1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn(C)cc16.C15CCCCC1.C23=O.C46.N24.N35 |
22899 | COc1cccc(C(=O)Nc2nnc(C3CC3)s2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring1][P][O][C] | c15cccc8c16.c17nnc9s1.C48=O.C19CC1.CO5.N47.O6C |
22901 | Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nn(C)cc16.c15ccc(Cl)cc1.C23=O.C46.N24.N35 |
22902 | COc1ccc(Cl)cc1C(=O)NCc1cnn(C)c1C | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c13ccc(Cl)cc15.c16cnn(C)c1C.C25=O.CO3.N24.C46 |
22903 | OCC1OC(n2nnc3ccccc32)C(O)C(O)C1O | [O][C][C][O][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O] | C14OC5C(O)C(O)C1O.n15nnc2ccccc21.OC4 |
22904 | Cn1cc(CNC(=O)Nc2ccc(Cl)cc2)cn1 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][P] | c16ccc(Cl)cc1.Cn1cc7cn1.C34=O.C57.N35.N46 |
22905 | Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc6c(C)o1.c15nnc7s1.c17ccccc1.C46=O.N45 |
22906 | CCC(NC(=O)c1cc(C)oc1C)c1ccccc1 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(C)oc1C.c15ccccc1.CCC35.C24=O.N23 |
22908 | O=C(NCc1ccco1)c1c(F)cccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.c15ccco1.O=C24.N23.C35 |
22910 | COc1ccc(C(C)NC(=O)c2ccc(C)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc7cc1.c16ccc(C)s1.C57C.C36=O.CO4.N35 |
22911 | Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1ccc2ccccc2c1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][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] | S4(=O)(=O)c1ccc2ccccc2c1.Cc1nn(C)c(C)c15.N34C.C35 |
22912 | COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c14cc5nc2ccccc12.c15ccc(C)o1.C34=O.CO3 |
22913 | O=C(COc1cc(Cl)ccc1Cl)Nc1nnc(C2CC2)s1 | [O][=C][Branch1][#C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c15cc(Cl)ccc1Cl.c16nnc7s1.O=C3C4.C17CC1.O45.N36 |
22914 | O=C(CCCc1ccccc1)Nc1nnc(C2CC2)s1 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | O=C3CCC5.c15ccccc1.c14nnc6s1.C16CC1.N34 |
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