ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
20797 | N#Cc1ccccc1Cn1c(=O)oc2ccccc21 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n13c(=O)oc2ccccc21.N#Cc1ccccc14.C34 |
20798 | N#CC1(c2ccccc2)CCCN1C(=O)c1ccco1 | [N][#C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | N#CC15CCCN13.c15ccccc1.c14ccco1.C34=O |
20799 | CC(C)c1ccc(-c2nc3nc[nH]c(=O)c3[nH]2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=N][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring1][S] | c15nc2nc[nH]c(=O)c2[nH]1.c14ccc5cc1.CC4C |
20800 | Cc1ccc(SCC(=O)Nc2cccnc2)cc1 | [C][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | Cc1ccc6cc1.c15cccnc1.C4C3=O.S46.N35 |
20801 | O=C(CSc1ccccc1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccccc1.O=C3C4.S46.N35 |
20803 | CCc1ccc(C(=O)CSc2nnc(C)s2)cc1 | [C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc4cc1.c16nnc(C)s1.C4(=O)C3.CC5.S36 |
20804 | Cc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][C] | c15ccc2c(c1)OCO2.Cc1nnc6s1.C4C5=O.S46 |
20805 | Cc1ccccc1-c1nnn(CC(=O)Nc2ccccc2Cl)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][S] | Cc1ccccc16.c14ccccc1Cl.c16nnn5n1.C5C3=O.N34 |
20806 | c1ccc(-n2nnnc2-c2nnnn2-c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c1ccc3cc1.n13nnnc15.c15nnnn14.c14ccccc1 |
20807 | O=C(Cc1c(Cl)cccc1Cl)Nc1ccccn1 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14c(Cl)cccc1Cl.c13ccccn1.O=C2C4.N23 |
20808 | CCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OC | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | C15NC(=O)NC(C)=C1C2=O.c14ccccc15.CC3.O34.O2C |
20809 | O=S(=O)(CCOc1ccccc1)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=S4(=O)CC2.c13ccccc1.N14CCOCC1.O23 |
20810 | O=C(CNC(=O)c1ccccc1)OCc1ccc(Br)cc1 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.c16ccccc1.O=C2C5.C36=O.N35.O24.C47 |
20811 | CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C | [C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][Branch1][C][C][C] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.C5CC(C)C.CC3.N34 |
20812 | CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n13.c14ccccc1.CS5.C34 |
20813 | CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CC3.S36.C45 |
20814 | Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc6n24.c15ccccc1.C3C(N)=O.S36.C45 |
20815 | O=C(NCC(O)CNc1ccc(Cl)cc1)c1ccccc1F | [O][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccc(Cl)cc1.c16ccccc1F.C3C(O)C4.O=C26.N23.N45 |
20816 | Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCC1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][=N][N][=C][Ring1][#Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][C][C][Ring1][Branch1] | Cn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCC1 |
20817 | O=C(CSc1ccccn1)NCCc1ccccc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c15ccccc1.O=C2C4.C3C5.S46.N23 |
20818 | Nc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Nc1ccc5cc1.c16ccc(Br)cc1.C4C6=O.C35=O.O34 |
20819 | COC=C(NC(=O)Cc1ccc(OC)cc1)c1ccc(N)cc1 | [C][O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | COC=C(N2)c1ccc(N)cc1.c14ccc3cc1.C2(=O)C4.O3C |
20820 | COc1cc2c(C)nc3c(cnn3-c3ccccc3)c2cc1OC | [C][O][C][=C][C][=C][Branch1][C][C][N][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc2c(C)nc3c(cnn36)c2cc15.c16ccccc1.CO4.O5C |
20821 | CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | C2(=O)C1=C(C)NC(=O)NC16.c16cccc4c15.CC3.O23.O4C.O5C |
20823 | CC(=O)Nc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | c16cn2cc(Cl)ccc2n1.c15ccc6cc1.CC4=O.N45 |
20824 | CC(=O)Nc1ccc(-c2nc3c(C)cc(NC(C)=O)cc3[nH]2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][O][NH1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c18nc2c(C)cc7cc2[nH]1.c16ccc8cc1.CC4=O.C5(C)=O.N46.N57 |
20825 | N#Cc1sc2nc(-c3cccnc3)ccc2c1N | [N][#C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Ring1][#C][N] | N#Cc1sc2nc4ccc2c1N.c14cccnc1 |
20826 | Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c17nc2c(cc1C#N)CCC2.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
20827 | O=C(C1CCC(c2ccccc2)CC1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | C14CCC5CC1.c15ccccc1.N13CCOCC1.O=C34 |
20828 | Cc1ccc(NC(=O)CC(C)C2COCCO2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.C3(=O)CC5C.C15COCCO1.N34 |
20829 | O=C(Nc1ccccc1)c1cccc(N2CCCC2=O)c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc6c1.c14ccccc1.N16CCCC1=O.O=C35.N34 |
20830 | Cc1ccnc(NC(=O)c2ccc(Br)cc2)c1 | [C][C][=C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][S] | Cc1ccnc4c1.c15ccc(Br)cc1.C35=O.N34 |
20831 | CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S5(=O)(=O)c1ccc(C)cc1.C16CCN5CC1.C36=O.CC4.O34 |
20832 | COC(=O)c1csc(C(=O)OC)c1Br | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Br] | c15csc4c1Br.C25=O.C34=O.CO2.O3C |
20833 | CC(=O)Nc1ccc2[nH]c(-c3ccccc3)nc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | c15ccc2[nH]c6nc2c1.c16ccccc1.CC4=O.N45 |
20834 | CC(C)(C)OC(=O)NCCc1cn(C(=O)OC(C)(C)C)cn1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][N] | c18cn(C3=O)cn1.CC5(C)C.C6(C)(C)C.C24=O.C7C8.O25.N47.O36 |
20835 | Brc1csc2cnc3cccnc3c12 | [Br][C][=C][S][C][=C][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=N][Ring1][#Branch2] | Brc1csc2cnc3cccnc3c12 |
20836 | CC(C)(C)OC(=O)N1c2cscc2-c2cccnc2C1O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][O] | N14c2cscc2-c2cccnc2C1O.CC5(C)C.C34=O.O35 |
20837 | CC(C)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCOCC1.CC(C)C4 |
20838 | CC1(C)OCC(COC(=O)Nc2ccccc2)O1 | [C][C][Branch1][C][C][O][C][C][Branch1][S][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | CC1(C)OCC7O1.c16ccccc1.C34=O.C57.O35.N46 |
20839 | CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.C6C(C)C.N345.CC3.C4C |
20840 | CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C | [C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][Branch1][C][C][C] | c14nc2c(c(=O)[nH]c(=O)n2C)n13.C3(C)C.CS4 |
20841 | CC(C)=CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][=C][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c3nc2c1c(=O)[nH]c(=O)n2C.N13CCOCC1.CC=4C.C=4C5 |
20842 | Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(N)=O | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][Branch1][C][N][=O] | Cn1c(=O)[nH]c(=O)c2c1nc4n25.c16ccccc1.C5C(N)=O.N34.C36 |
20844 | Cc1ccccc1OCC(O)Cn1cnc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.Cc1ccccc14.C3C(O)C5.O34 |
20845 | Cc1cc2ncn(CC(O)COc3ccccc3)c2cc1C | [C][C][=C][C][N][=C][N][Branch1][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc2ncn6c2cc1C.c15ccccc1.C6C(O)C4.O45 |
20846 | CC1(C)N=C(O)N(CC(O)CN2C(=O)C(C)(C)N=C2O)C1=O | [C][C][Branch1][C][C][N][=C][Branch1][C][O][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring2][=O] | CC1(C)N=C(O)N3C1=O.N14C(=O)C(C)(C)N=C1O.C3C(O)C4 |
20847 | CSc1cc(Br)c(OC(C)=O)c(Br)c1 | [C][S][C][=C][C][Branch1][C][Br][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][Br][=C][Ring1][N] | c14cc(Br)c3c(Br)c1.C2(C)=O.CS4.O23 |
20848 | CS(=O)(=O)c1cc(Br)c(O)c(Br)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2] | CS(=O)(=O)c1cc(Br)c(O)c(Br)c1 |
20849 | Oc1c(Br)cccc1Br | [O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br] | Oc1c(Br)cccc1Br |
20850 | COc1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc5c6c1.c14ccc9cc1.C38=O.CO4.C79.N37.O5C.O6C |
20852 | Cc1c(Br)cncc1Br | [C][C][=C][Branch1][C][Br][C][=N][C][=C][Ring1][#Branch1][Br] | Cc1c(Br)cncc1Br |
20853 | Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][=C][Ring2][Ring1][Branch1] | n16ncc2c5ncnc21.Cc1cccc6c1.N15CCOCC1 |
20854 | Cc1cccc(Nc2ncccc2S(N)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][P] | c13ncccc1S(N)(=O)=O.Cc1cccc4c1.N34 |
20855 | Nc1ccc(-c2ccc(S(=O)(=O)c3cccc(N)c3)cc2N)cc1 | [N][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S][N][C][=C][Ring2][Ring1][#Branch1] | c14ccc(S(=O)(=O)c2cccc(N)c2)cc1N.Nc1ccc4cc1 |
20856 | CCOC(=O)C(C)c1nn(C)c(=O)c2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c15nn(C)c(=O)c2ccccc12.C3(=O)C5C.CC4.O34 |
20859 | COc1ccc(OC)c(NC(=O)COc2ccc(C)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15ccc6c8c1.c17ccc(C)cc1.C3(=O)C4.CO5.O6C.N38.O47 |
20862 | COC(=O)Cc1cc(C)cc2c(=O)cc(-c3ccoc3)oc12 | [C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][Ring1][P][=Ring1][N] | c15cc(C)cc2c(=O)cc6oc12.c16ccoc1.C4(=O)C5.CO4 |
20864 | CC(C)C1C(=O)OC(c2ccccc2)N1C(=O)c1ccccc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15C(=O)OC6N13.c16ccccc1.c14ccccc1.CC5C.C34=O |
20865 | O=C1OCN(C(=O)OCc2ccccc2)C1Cc1ccccc1 | [O][=C][O][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCN4C16.c17ccccc1.c18ccccc1.C34=O.O35.C57.C68 |
20866 | COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | S4(=O)(=O)c1ccc(C)cc1.C2(=O)C3C(C)C.CO2.N34 |
20867 | COc1ccc(C=C[S+]([O-])c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c13ccc(C=C[S+]([O-])c2ccccc2)cc1.CO3 |
20868 | [O-][S+](C=Cc1ccc(Cl)cc1)c1ccccc1 | [O-1][S+1][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O-][S+](C=Cc1ccc(Cl)cc1)c1ccccc1 |
20870 | CCOC(=O)c1sc(SC)c(C(N)=O)c1N | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Ring1][S][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][#Branch2][N] | c14sc6c5c1N.C24=O.C5(N)=O.CC3.O23.S6C |
20871 | O=C(Nc1cccc(Br)c1)c1ccc(=O)oc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c13cccc(Br)c1.c14ccc(=O)oc1.O=C24.N23 |
20872 | COc1ccc(NC(=O)COc2ccc(C)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc8c7c1.c16ccc(C)cc1.C3(=O)C4.CO5.N38.O46.O7C |
20876 | COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16ccccc18.C37=O.C8(N)=O.CO4.N36.O5C |
20879 | Cc1cc(C(F)(F)F)c(C#N)c(SCc2cccnc2)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][#N][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc4c(C#N)c6n1.c15cccnc1.C4(F)(F)F.S36.C35 |
20880 | Cc1cc(C(F)(F)F)c(C#N)c(S(C)(=O)=O)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][S] | Cc1cc2c(C#N)c(S(C)(=O)=O)n1.C2(F)(F)F |
20882 | O=C(c1ccc(Br)cc1)N1CCCC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | c13ccc(Br)cc1.N12CCCC1.O=C23 |
20883 | CS(=O)(=O)c1nc(-c2cccs2)ccc1C#N | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][C][#N] | CS(=O)(=O)c1nc3ccc1C#N.c13cccs1 |
20885 | CC=Cn1ccnc1CC(O)(c1ccccc1)c1ccc(C)cc1 | [C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | CC=Cn1ccnc12.c14ccc(C)cc1.c13ccccc1.C2C34O |
20888 | COc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 | [C][O][C][=C][C][=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][Ring1][P] | S4(=O)(=O)c1ccc(Cl)cc1.c13cccc5c1.CO3.N45 |
20889 | COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N | [C][O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N] | c13cc(S4(=O)=O)ccc1N.c15cccc(C)c1.CO3.N45 |
20890 | CSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2 | [C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | c13nnc2c(n1)OC4Nc1ccccc1-2.c14ccc(C)o1.CS3 |
20891 | CCOC(=O)c1c(SC)nc(-c2ccc(Cl)cc2)[nH]c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring1][#C][=O] | c15c6nc7[nH]c1=O.c17ccc(Cl)cc1.C35=O.CC4.O34.S6C |
20892 | CC(C)(C)n1ncc(-n2cncn2)c(Cl)c1=O | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Branch1][C][Cl][C][Ring1][N][=O] | n13ncc4c(Cl)c1=O.n14cncn1.CC3(C)C |
20895 | OC(CNc1nc2ccccc2s1)c1ccccc1 | [O][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccccc2s1.c15ccccc1.OC5C3.N34 |
20896 | COc1c(Br)cc(C(C)=O)cc1Br | [C][O][C][=C][Branch1][C][Br][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][Br] | c12c(Br)cc3cc1Br.C3(C)=O.CO2 |
20897 | Cc1ccc(-n2nc(C(F)(F)F)c(O)c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][=C][Ring1][P] | n14nc3c(O)c1C.Cc1ccc4cc1.C3(F)(F)F |
20898 | CCOC(=O)Cn1nc(C)c(-c2ccccc2)c1N | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N] | n15nc(C)c6c1N.c16ccccc1.C3(=O)C5.CC4.O34 |
20899 | O=C(COC(=O)c1ccccc1O)c1cccs1 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1O.c14cccs1.O=C4C3.C25=O.O23 |
20901 | Cc1ncc(CO)c(CO)c1OCc1ccccc1 | [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ncc4c5c13.c16ccccc1.C4O.C5O.O23.C26 |
20902 | CC1(C)COC(c2cnccc2C(=O)NCc2ccccc2)=N1 | [C][C][Branch1][C][C][C][O][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | CC1(C)COC(c2cnccc25)=N1.c16ccccc1.C35=O.N34.C46 |
20903 | CS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | CS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl |
20904 | CC(C)(C)NC(=O)c1cncc(C(=O)NC(C)(C)C)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c16cncc7c1.CC4(C)C.C5(C)(C)C.C26=O.C37=O.N24.N35 |
20905 | O=C(Nc1ccccc1)c1cc2c(cc1Br)OCO2 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2] | c15cc2c(cc1Br)OCO2.c14ccccc1.O=C35.N34 |
20906 | Brc1ccc(-c2csc3ncnn23)cc1 | [Br][C][=C][C][=C][Branch1][=N][C][=C][S][C][=N][C][=N][N][Ring1][Branch2][Ring1][Branch1][C][=C][Ring1][=C] | c14csc2ncnn12.Brc1ccc4cc1 |
20907 | O=C1CSc2nc(-c3ccc(Cl)cc3)nn21 | [O][=C][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][Ring1][#C] | O=C1CSc2nc4nn21.c14ccc(Cl)cc1 |
20908 | COC(=O)c1scc(Br)c1SC | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][S][C] | c13scc(Br)c14.C23=O.CO2.S4C |
20909 | Nc1ccc(Br)cc1S(N)(=O)=O | [N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] | Nc1ccc(Br)cc1S(N)(=O)=O |
20911 | c1ccc2c(N3CCCC3)nc(-c3ccncc3)nc2c1 | [C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2c4nc5nc2c1.c15ccncc1.N14CCCC1 |
20912 | c1ccc2c(N3CCCCC3)nc(-c3ccncc3)nc2c1 | [C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1ccc2c4nc5nc2c1.N14CCCCC1.c15ccncc1 |
20913 | CCN(CC)c1nc(-c2ccncc2)nc2ccccc12 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15nc6nc2ccccc12.c16ccncc1.N345.CC3.C4C |
20915 | COc1cc(OCc2ccccc2)ccc1C(C)=O | [C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][Branch1][C][C][=O] | c14cc5ccc16.c17ccccc1.C6(C)=O.CO4.O35.C37 |
20916 | c1ccc2c(c1)nc(N1CCCCC1)c1nncn12 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][Ring1][S] | c1ccc2c(c1)nc3c1nncn12.N13CCCCC1 |
20917 | COc1ccc(OC)c2c(O)c(NC(C)=O)ccc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][P][Ring1][O] | c14ccc5c2c(O)c6ccc12.C3(C)=O.CO4.O5C.N36 |
20918 | O=C(CSc1nc2ccccc2o1)Nc1cccc(F)c1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16nc2ccccc2o1.c15cccc(F)c1.O=C3C4.S46.N35 |
20919 | COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c7c2ccccn2c15.c18ccccc1.C36=O.C47=O.C58=O.CO3.O4C |
20921 | COc1ccc(C(NC(C)=O)c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c18ccc5cc1.C678.C3(C)=O.CO4.N36.O5C |
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