ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
4725 | O=C(NC1CCCCCC1)c1ccc2c(c1)OCO2 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C14CCCCCC1.O=C35.N34 |
4726 | COC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][Ring1][=C] | c16c(C)oc2ccc5cc12.C4C(=O)C(C)(C)C.C36=O.CO3.O45 |
4727 | Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2F)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c(C#N)c6n1.c15ccccc1F.C4C3=O.S46.N35 |
4729 | NC(=O)c1cn(C2CCCCC2)c2ccccc2c1=O | [N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | c13cn4c2ccccc2c1=O.C14CCCCC1.NC3=O |
4730 | Cn1c(=O)c2c(ncn2CC(=O)NCc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c16ccccc1.C5C3=O.N34.C46 |
4731 | O=C(Nc1ccc(Cl)cc1)C(O)c1ccccc1Cl | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccc(Cl)cc1.c14ccccc1Cl.O=C2C4O.N23 |
4732 | O=C(CSc1nc2ccccc2s1)NCc1ccco1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17nc2ccccc2s1.c16ccco1.O=C3C5.S57.N34.C46 |
4733 | CC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13C(=O)c2ccccc2C1(O)C4.c14ccccc1.CC(C)C3 |
4734 | CCc1nn2cc(-c3ccc(Br)cc3)nc2s1 | [C][C][C][=N][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring1][N][S][Ring1][#C] | c14nn2cc5nc2s1.c15ccc(Br)cc1.CC4 |
4735 | CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c1ccccc1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)N4C(=O)NC15.c15ccccc1F.C4CO.CC3.O23 |
4736 | Cn1c(=O)c2c(nc(N3CCOCC3)n2CCO)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C][O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(nc4n25)n(C)c1=O.N14CCOCC1.C5CO |
4737 | COc1ccc(NC(=O)c2c(C)oc3c2CCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17c(C)oc2c1CCCC2.c15ccc6cc1.C47=O.CO5.N46 |
4740 | COc1ccc(C2CC(c3cccs3)=Nc3ncnn32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc(C2CC(c3cccs3)=Nc3ncnn32)cc15.CO4.O5C |
4741 | COc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c16c[nH]c2ccccc2c1=O.c14ccc5cc1.n15nnnc16.CO4 |
4743 | CCOc1ccc(C2CC(=O)Nc3ccccc3S2)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | C17CC(=O)Nc2ccccc2S1.c15ccc7cc16.CC4.O45.O6C |
4744 | c1ccc(-c2cc3c(nn2)CCc2nonc2-3)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][C][=N][O][N][=C][Ring1][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14cc2c(nn1)CCc1nonc1-2.c1ccc4cc1 |
4745 | Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1 | [C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn(C3=O)c(C)c14.c15ccccc1.c13ccco1.S45 |
4746 | O=C(Nc1ccc(OCC(F)(F)C(F)F)cc1)c1ccncc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][=C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc4cc1.C3C(F)(F)C(F)F.c16ccncc1.O=C26.N25.O34 |
4747 | c1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | C14CC(c2cccs2)n2ncnc2N1.c1ccc4cc1 |
4750 | COc1ccccc1C(=O)C(O)c1ccccc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c12ccccc14.c15ccccc13.C4(=O)C5O.CO2.O3C |
4753 | N#Cc1c(=O)c2ccccc2n2c1[nH]c1ccccc12 | [N][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N#Cc1c(=O)c2ccccc2n2c1[nH]c1ccccc12 |
4754 | Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2ccc5cc2s1.c16ccccc1.C46=O.N45 |
4755 | CC(=O)c1ccc(NC(=O)CSc2nnc(C)s2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc5cc1.c17nnc(C)s1.C3(=O)C4.CC6=O.N35.S47 |
4756 | CCOC(=O)Cc1csc(NC(=O)c2cccc(Cl)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][#C] | c17cccc(Cl)c1.c18csc6n1.C3(=O)C8.C47=O.CC5.O35.N46 |
4757 | Cn1c(=O)c2c(nc3n2CCN3CCO)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][C][O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c(=O)c2c(nc3n2CCN34)n(C)c1=O.C4CO |
4758 | O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(O)c1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15cccc(O)c1.O=C3C4.S46.N35 |
4759 | O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(Cl)cc1 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1[nH]c2ccccc2c(=O)n14.c15ccc(Cl)cc1.C4C3.S35 |
4761 | CC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c16ccc5cc1.c17nncn1C.C3(=O)C4.CC6=O.N35.S47 |
4762 | Cn1cnnc1SCC(=O)Nc1ccc(Br)cc1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.Cn1cnnc15.C3C2=O.S35.N24 |
4763 | CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18nc2ccccc2o1.c17ccc6cc1.C4(=O)C5.CC7=O.N46.S58 |
4764 | CC(C)C1OC(=O)C2(CCCCC2)C(=O)C1(C)C | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][Branch1][C][C][C] | C13OC(=O)C2(CCCCC2)C(=O)C1(C)C.CC3C |
4765 | C=CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C=CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccn1 |
4766 | Cc1ccc2c(c1)C(O)(CC(=O)c1ccccn1)C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P] | Cc1ccc2c(c1)C(O)(CC3=O)C(=O)N2.c13ccccn1 |
4768 | CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.CC4(C)C.C3(=O)C5.N34.S56 |
4769 | O=C1NC2(c3ccccc3)NC(=O)NC2(c2ccccc2)N1 | [O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1] | O=C1NC24NC(=O)NC25N1.c14ccccc1.c15ccccc1 |
4770 | Cc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C3(=O)CCC(=O)n1nc(C)cc1C.Cc1ccc4c(C)c1.N34 |
4771 | COc1ccccc1NCC(=O)n1nc(C)cc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | C3C(=O)n1nc(C)cc1C.c12ccccc14.CO2.N34 |
4773 | Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c13.c14ccc(Cl)cc1.C24=O.N23 |
4774 | COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 | [C][O][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][S][Ring1][#C] | c15cc2c(C)nn6c2s1.c16ccccc1.C45=O.CO4 |
4775 | CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][Branch1][C][C][=C][Ring1][P][C] | c17c6sc(C)c1C.n18nc(C)cc1C.C4(=O)C8.C37=O.CC5.O35.N46 |
4776 | Cc1cc(C)n(C(=O)CNc2ccccc2Cl)n1 | [C][C][C][=C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][P] | Cc1cc(C)n(C(=O)C3)n1.c14ccccc1Cl.N34 |
4777 | CCOC(=O)c1ccc(NC(=O)c2ccnn2C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][#C] | c18ccc6cc1.c17ccnn1C.C38=O.C47=O.CC5.O35.N46 |
4778 | Cc1ccc(NCC(=O)n2nc(C)cc2C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | C3C(=O)n1nc(C)cc1C.Cc1ccc4c(C)c1.N34 |
4779 | Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][C] | Cc1cc(C)n(C(=O)C3)n1.c14cccc(Cl)c1C.N34 |
4780 | COC(=O)c1cn(C(=O)c2ccc(OC)c(OC)c2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c16cn(C7=O)c2ccccc12.c17ccc4c5c1.C36=O.CO3.O4C.O5C |
4781 | Cc1sc(NC(=O)COc2ccccc2)c(C(N)=O)c1C | [C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring1][C] | Cc1sc6c7c1C.c15ccccc1.C3(=O)C4.C7(N)=O.N36.O45 |
4783 | COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15cn(C4=O)c2ccccc12.c14ccco1.C35=O.CO3 |
4784 | Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3 | [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][Ring1][Branch2] | Cc1nc4c2c3c(sc2n1)CCC3.n14ncc(C#N)c1N |
4785 | CCOC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c18ccc9cc1.c19ccccc1.C45=O.C68=O.CC7.O47 |
4786 | Cc1nn(-c2nc3ccccc3[nH]2)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1nn4c(=O)c2ccccc12.c14nc2ccccc2[nH]1 |
4789 | O=C1CN(C(=O)c2cc3ccccc3oc2=O)c2ccccc2N1 | [O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1] | O=C1CN4c2ccccc2N1.c15cc2ccccc2oc1=O.C45=O |
4790 | O=C(CSc1nnnn1-c1ccccc1)N1CCCC1 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15nnnn14.c14ccccc1.N12CCCC1.O=C2C3.S35 |
4791 | Cc1cc(C)c2nc(-n3ncc(C#N)c3N)cc(C)c2c1 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=C][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c2nc4cc(C)c2c1.n14ncc(C#N)c1N |
4792 | Cc1nnc2c3c4c(sc3ncn12)CC(C)CC4 | [C][C][=N][N][=C][C][C][=C][Branch1][N][S][C][=Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][C][Branch1][C][C][C][C][Ring1][N] | Cc1nnc2c3c4c(sc3ncn12)CC(C)CC4 |
4794 | COc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c17ccc2c(c1)OC(F)(F)O2.c15ccc8cc16.C48=O.CO5.N47.O6C |
4795 | Cc1nnc2c3c(-c4ccccc4)csc3ncn12 | [C][C][=N][N][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | Cc1nnc2c3c5csc3ncn12.c15ccccc1 |
4796 | CCc1nnc2c3c4c(sc3ncn12)CC(C)CC4 | [C][C][C][=N][N][=C][C][C][=C][Branch1][N][S][C][=Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][C][Branch1][C][C][C][C][Ring1][N] | c15nnc2c3c4c(sc3ncn12)CC(C)CC4.CC5 |
4797 | O=c1c2ccccc2nc2c3ccccc3c3nncn3n12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][N][Ring2][Ring1][Branch1][Ring1][=N] | O=c1c2ccccc2nc2c3ccccc3c3nncn3n12 |
4798 | Cn1c(=O)c2c(n(C)c1=O)n(CC(=O)N1CCCCC1)c(=O)n2C | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][Branch1][C][C][C][Ring1][Branch2][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C] | Cn1c(=O)c2c(n4c(=O)n2C)n(C)c1=O.N13CCCCC1.C4C3=O |
4800 | O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | O=S3(=O)c1ccc(Cl)cc1.N13CCN4CC1.c14ncccn1 |
4802 | O=C(NC1CCN(C(=O)C2CCC2)CC1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCN4CC1.c17ccccc1.C16CCC1.O=C37.C46=O.N35 |
4803 | O=C(NC1CCN(C(=O)c2cccs2)CC1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCN4CC1.c17ccccc1.c16cccs1.O=C37.C46=O.N35 |
4804 | Cc1nc(SCc2c(C)noc2C)c2c3c(sc2n1)CCC3 | [C][C][=N][C][Branch1][=C][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][C][Ring1][Branch1][=N][Ring2][Ring1][C][C][C][C][Ring1][Branch2] | Cc1nc6c2c3c(sc2n1)CCC3.c15c(C)noc1C.S46.C45 |
4805 | COC(=O)c1cc2cc(Br)ccc2o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c14cc2cc(Br)ccc2o1.C34=O.CO3 |
4807 | Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C] | Cc1sc2ncnc5c2c1C.c16nnnn14.c14ccccc1.S56 |
4809 | COc1ccccc1C1CCN(C(=O)c2cccs2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | c14ccccc16.C16CCN3CC1.c15cccs1.C35=O.CO4 |
4810 | COc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C#CC(C)(C)O)cc1.c14ccc7cc1.C36=O.CO4.C57.N35 |
4811 | Cn1c(=O)c2c(nc(SCC(N)=O)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][S][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c(=O)c2c(nc4n2C)n(C)c1=O.C3C(N)=O.S34 |
4812 | COc1ccc(CCNC(=O)C2CCCCC2)cc1OC | [C][O][C][=C][C][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.C17CCCCC1.C8C6.C37=O.CO4.N36.O5C |
4813 | COC(=O)c1sc2nc(C)n(-n3cccc3)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][C][C][N][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C] | c15sc2nc(C)n(-n3cccc3)c(=O)c2c1C.C45=O.CO4 |
4814 | Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][N][=Ring2][Ring1][Branch1] | c15ncnc2scc6c12.Cc1cc(N)n5n1.c16ccccc1 |
4815 | COc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | S6(=O)(=O)c1ccc(C)cc1.c13ccc7cc14.C7C5.CO3.N56.O4C |
4816 | COc1ccc(CCNS(=O)(=O)c2ccc(C#N)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | S6(=O)(=O)c1ccc(C#N)cc1.c13ccc7cc14.C7C5.CO3.N56.O4C |
4818 | COc1ccc(CCNc2ncnc3sc(C)c(C)c23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c17ncnc2sc(C)c(C)c12.c14ccc8cc15.C8C6.CO4.N67.O5C |
4819 | CC(C)Nc1nc(N2CCCC2)nc(N2CCCC2)n1 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][S] | c14nc5nc6n1.N15CCCC1.N16CCCC1.CC3C.N34 |
4820 | Cn1c(=O)c2c(N3CCOCC3)cc(=O)n(C)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c4cc(=O)n(C)c2n(C)c1=O.N14CCOCC1 |
4821 | Cn1c(=O)c2c(N3CCCCC3)cc(=O)n(C)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c4cc(=O)n(C)c2n(C)c1=O.N14CCCCC1 |
4822 | Cc1sc2ncnc(SCC(=O)NCc3ccco3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc8c2c1C.c17ccco1.C6C4=O.S68.N45.C57 |
4823 | CCc1nc2c(=O)n(C)c3c(c(=O)n(C)c(=O)n3C)c2o1 | [C][C][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=Ring1][S][O][Ring2][Ring1][Ring1] | c14nc2c(=O)n(C)c3c(c(=O)n(C)c(=O)n3C)c2o1.CC4 |
4826 | Cc1nc2nc(-c3ccc(Br)cc3)cn2nc1C | [C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][N][Ring1][N][N][=C][Ring1][S][C] | Cc1nc2nc4cn2nc1C.c14ccc(Br)cc1 |
4827 | O=c1[nH]cnc2scc(-c3ccccc3Cl)c12 | [O][=C][NH1][C][=N][C][S][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=Ring1][N] | O=c1[nH]cnc2scc4c12.c14ccccc1Cl |
4828 | COC(=O)c1sc(NC(=O)C2CCCO2)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][O][Ring1][Branch1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][P][C] | c18sc6c9c1C.C17CCCO1.C38=O.C57=O.C49=O.CO3.N56.O4C |
4829 | CCSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 | [C][C][S][C][=N][N][=C][C][C][=C][Branch1][#C][S][C][=Ring1][Branch1][N][=C][Branch1][C][C][N][Ring1][=N][Ring1][#Branch2][C][C][C][C][Ring1][N] | c16nnc2c3c4c(sc3nc(C)n12)CCCC4.CC5.S56 |
4830 | CC1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][#N][C][Ring2][Ring1][Ring1] | CC1CCc2c(sc5c2C#N)C1.C16CCCO1.C46=O.N45 |
4831 | CCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | C16CCN(C2=NS(=O)(=O)c3ccccc32)CC1.C46=O.CC5.O45 |
4832 | CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCO1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c18cc9sc16.c19ccccc1.C17CCCO1.C38=O.C47=O.CC5.O35.N46 |
4833 | O=C1c2ccccc2NC(c2ccccc2)N1c1ccccn1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1c2ccccc2NC4N13.c14ccccc1.c13ccccn1 |
4834 | Cc1nc(N2CCOCC2)c2c3c(sc2n1)CC(C)CC3 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#C][C][C][Branch1][C][C][C][C][Ring1][#Branch2] | Cc1nc4c2c3c(sc2n1)CC(C)CC3.N14CCOCC1 |
4835 | O=C(CSc1nnc(COc2ccccc2)o1)NC1CCCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][C][C][C][C][Ring1][=Branch1] | c19nnc8o1.c15ccccc1.C17CCCCC1.O=C3C6.S69.C48.O45.N37 |
4836 | Cc1cc(C)c(C)c(S(=O)(=O)N2CC(C)OC(C)C2)c1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c(C)c(S3(=O)=O)c1C.N13CC(C)OC(C)C1 |
4838 | Cc1sc2ncnc(N3CC(C)OC(C)C3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncnc4c2c1C.N14CC(C)OC(C)C1 |
4840 | CC1(C)CC(=O)c2cnc(Nc3nc4ccccc4[nH]3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.c16nc2ccccc2[nH]1.N56 |
4841 | COC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring1][#C][O] | c16ccc2c(c1)OCCO2.c15nn6cc1O.C45=O.CO4 |
4842 | CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.CC4(C)CO.C35=O.N34 |
4843 | Cc1noc(C)c1CSc1nnc2sc3ccccc3n12 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c16nnc2sc3ccccc3n12.Cc1noc(C)c15.C45.S46 |
4844 | O=c1cc(NCc2ccccc2)[nH]nc1-c1ccccc1 | [O][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1cc4[nH]nc16.c15ccccc1.c16ccccc1.N34.C35 |
4845 | COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc7c6c1.n18nnc9n1.c19ccccc1.C4(=O)C8.CO5.N47.O6C |
4846 | CCOC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17nnnn16.C3(=O)C5.CC4.O34.S57 |
4847 | Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c15ncnc2sc(C)c(C)c12.Cc1noc(C)c14.C34.S35 |
4848 | Cc1nnc(-n2cnc3ccccc32)c2ccccc12 | [C][C][=N][N][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1nnc4c2ccccc12.n14cnc2ccccc21 |
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