ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
41007 | COC(=O)c1ccc(C)c(NC(=O)c2ccn(C)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][S] | c17ccc(C)c5c1.c16ccn(C)n1.C37=O.C46=O.CO3.N45 |
41008 | CCC(NC(=O)COc1ccccc1Cl)c1ccccc1 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Cl.c16ccccc1.CCC56.C2(=O)C3.N25.O34 |
41009 | Cc1cc(C(F)F)nn1CC(=O)Nc1ccc(Cl)c(Cl)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][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(Cl)c(Cl)c1.Cc1cc5nn14.C4C2=O.C5(F)F.N23 |
41010 | CCn1cc(C(=O)Nc2cccc(Cl)c2Cl)cn1 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=N][Ring1][S] | c14cccc(Cl)c1Cl.n16cc5cn1.C35=O.CC6.N34 |
41011 | Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)c(C)o1 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c14cc6ccc1F.Cc1cc5c(C)o1.C6(F)(F)F.C35=O.N34 |
41012 | COc1cc(C(=O)n2cc(Br)cn2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc6cc4c15.C6(=O)n1cc(Br)cn1.CO3.O4C.O5C |
41013 | Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][S] | c14ccc(Cl)c(Cl)c1.Cn1cc5cn1.C35=O.N34 |
41015 | CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P][C] | n16nc(C)c4c1C.c15c(Cl)cccc1Cl.C35=O.CC6.N34 |
41016 | CCn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][S] | c14ccc(F)c(F)c1.n16cc5cn1.C35=O.CC6.N34 |
41017 | CCn1cc(CN(C)C(=O)Nc2ccc(Cl)cc2)cn1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c16ccc(Cl)cc1.n17cc8cn1.N35C.C34=O.CC7.C58.N46 |
41019 | Cc1cccc(NC(=O)c2cc(C(F)(F)F)nn2C)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1cccc4c1C.c15cc6nn1C.C6(F)(F)F.C35=O.N34 |
41020 | Cc1cccc(C)c1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1 | [C][C][=C][C][=C][C][Branch1][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] | Cc1cccc(C)c14.c15ccc7o1.n16cc(Cl)cn1.C35=O.N34.C67 |
41021 | CCOc1cc(Br)c(C#N)cc1OCC | [C][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][O][C][C] | c14cc(Br)c(C#N)cc15.CC2.O24.O35.C3C |
41022 | CCn1cc(C(=O)Nc2c(C)cccc2C(C)C)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c14c7cccc1C.n16cc5c(C)n1.C35=O.C7(C)C.CC6.N34 |
41023 | CCn1nccc1C(=O)Nc1ccc(Br)cc1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.n15nccc14.C24=O.CC5.N23 |
41025 | CCn1nccc1C(=O)Nc1ccc(F)c(F)c1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(F)c(F)c1.n15nccc14.C24=O.CC5.N23 |
41026 | Cc1ccccc1Cn1cc(NC(=O)c2ccoc2C)cn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=N][Ring1][=C] | Cc1ccccc17.n16cc4cn1.c15ccoc1C.C35=O.C67.N34 |
41027 | Cc1cc(C)c(NC(=O)c2c(Cl)c(C)nn2C)c(C)c1 | [C][C][=C][C][Branch1][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][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c4c(C)c1.c15c(Cl)c(C)nn1C.C35=O.N34 |
41028 | COC(=O)c1cc(C)sc1NC(=O)c1cccc(F)c1 | [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][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cc(C)sc14.c16cccc(F)c1.C25=O.C36=O.CO2.N34 |
41029 | Cc1c(CNC(=O)c2ccc(-c3ccccc3)cc2)cnn1C | [C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c7cnn1C.c16ccc8cc1.c18ccccc1.C46=O.C57.N45 |
41030 | O=S(=O)(c1ccc(F)cc1)n1cc(Cl)cn1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | O=S(=O)(c1ccc(F)cc1)n1cc(Cl)cn1 |
41031 | CCn1cc(C(=O)Nc2cccc(Br)c2)c(C)n1 | [C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring1][S] | n16cc5c(C)n1.c14cccc(Br)c1.C35=O.CC6.N34 |
41032 | CCOc1ccccc1NC(=O)c1sccc1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C] | c14ccccc15.c16sccc1C.C26=O.CC3.O34.N25 |
41033 | Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccccc1 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn6c(C)c14.c17ccccc1.c15ccccc1.C35=O.C67.N34 |
41034 | CCn1ncc(Br)c1C(=O)NCc1ccccc1OC | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | n16ncc(Br)c15.c17ccccc13.C25=O.CC6.N24.C47.O3C |
41035 | Cc1ccccc1NC(=O)c1c(Cl)c(C)nn1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c14c(Cl)c(C)nn1C.Cc1ccccc13.C24=O.N23 |
41037 | COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cnccn1 | [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][N][=C][C][=N][Ring1][=Branch1] | c17cc8sc15.c18ccccc1.c16cnccn1.C37=O.C46=O.CO3.N45 |
41038 | CNS(=O)(=O)c1ccc(NC(=O)c2ccn(C)n2)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.c16ccn(C)n1.C36=O.CN4.N35 |
41039 | CCc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c18csc5n1.C16CCCO1.C46=O.CC7.N45 |
41040 | NC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCC2 | [N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c16c4sc2c1CCC2.C15CCCC1.NC6=O.C35=O.N34 |
41041 | CC(Oc1ccccc1Cl)C(=O)NCc1ccccn1 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc1Cl.c16ccccn1.CC3C2=O.O34.N25.C56 |
41042 | Cc1ccccc1Cn1nc(C)c(NC(=O)C2CCCO2)c1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C] | n16nc(C)c4c1C.Cc1ccccc17.C15CCCO1.C35=O.C67.N34 |
41043 | COC(=O)c1sccc1NC(=O)c1nn(C)c(C)c1Cl | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl] | c16nn(C)c(C)c1Cl.c15sccc14.C25=O.C36=O.CO2.N34 |
41045 | Cc1c(C(N)=O)sc(NC(=O)C2CCCC2)c1C#N | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C][#N] | Cc1c5sc4c1C#N.C16CCCC1.C5(N)=O.C36=O.N34 |
41046 | O=C(Nc1nnc(-c2cccs2)s1)C1CCCO1 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][O][Ring1][Branch1] | c14nnc6s1.c16cccs1.C15CCCO1.O=C35.N34 |
41047 | Cc1nc(NC(=O)c2ccco2)sc1C(=O)N(C)C | [C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc5sc17.c16ccco1.C36=O.C47=O.N4(C)C.N35 |
41048 | CS(=O)(=O)c1ccc2nc(NC(=O)c3cnccn3)sc2c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc2nc5sc2c1.c16cnccn1.C46=O.N45 |
41049 | COC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2 | [C][O][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][Ring1][=Branch1] | c17c5sc2c1CCCC2.C16CCC1.C37=O.C46=O.CO3.N45 |
41050 | O=C(Nc1nc2c(s1)CCCC2)c1ccncc1 | [O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14nc2c(s1)CCCC2.c15ccncc1.O=C35.N34 |
41051 | O=C(NC1CCCc2ccccc21)c1csc2ccccc12 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | N3C1CCCc2ccccc21.c14csc2ccccc12.O=C34 |
41052 | Cc1ccccc1OCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][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] | Cc1ccccc15.c16nc(C)c7s1.C4C2=O.C37=O.N3(C)C.O45.N26 |
41053 | COc1ccc(C)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)o1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][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] | c14ccc(C)cc15.n17nc(C)cc1C.c16ccc8o1.C36=O.CO4.N35.C78 |
41054 | Cc1ccc(C(=O)Nc2nc(C)c(C)s2)s1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][S][Ring1][#C] | c14nc(C)c(C)s1.Cc1ccc5s1.C35=O.N34 |
41055 | Cc1nn(C)cc1CN(C)C(=O)Nc1cccc2ccccc12 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.Cc1nn(C)cc17.N35C.C34=O.C57.N46 |
41056 | Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C] | N14CCCc2ccccc21.Cc1c(Cl)c5nn1C.C45=O |
41057 | Cc1c(Br)c(C(=O)NC2CCCc3ccccc32)nn1C | [C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][C] | N4C1CCCc2ccccc21.Cc1c(Br)c5nn1C.C45=O |
41058 | CCn1nccc1C(=O)Nc1nc2ccc(C)cc2s1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(C)cc2s1.n16nccc15.C35=O.CC6.N34 |
41059 | CCn1cc(C(=O)Nc2ccc(OC)c(Cl)c2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][C] | c15ccc4c(Cl)c1.n17cc6c(C)n1.C36=O.CC7.N35.O4C |
41060 | CCn1cc(C(=O)Nc2ccc(C)c(F)c2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][P] | c14ccc(C)c(F)c1.n16cc5c(C)n1.C35=O.CC6.N34 |
41061 | CCn1cc(C(=O)NCc2ccccc2Cl)cn1 | [C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring1][S] | c17ccccc1Cl.n16cc5cn1.C35=O.CC6.N34.C47 |
41062 | CCn1ncc(Br)c1C(=O)NC(C)c1ccccc1 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15ncc(Br)c14.c16ccccc1.C24=O.C36C.CC5.N23 |
41063 | CCn1cc(C(=O)Nc2ccc(C(C)C)cc2)cn1 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=N][Ring1][P] | c14ccc7cc1.n16cc5cn1.C35=O.C7(C)C.CC6.N34 |
41064 | Cc1c(Cl)c(C(=O)NC2CCCCCC2)nn1C | [C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][N][Ring1][S][C] | Cc1c(Cl)c5nn1C.C14CCCCCC1.C35=O.N34 |
41065 | Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C | [C][C][=C][Branch1][C][Br][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][Ring1][S][C] | Cc1c(Br)c5nn1C.c16ccccn1.C35=O.N34.C46 |
41066 | Cc1ccc(NC(=O)c2nn(C)c(C)c2Cl)nc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][P] | c15nn(C)c(C)c1Cl.Cc1ccc4nc1.C35=O.N34 |
41068 | Cc1ccc(OC(C)C(=O)NCc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17ccc(F)cc1.C4(C)C3=O.O45.N36.C67 |
41069 | O=C(c1csc2c1CCCC2)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch1][=C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15csc2c1CCCC2.N13CCN4CC1.c14ccc(F)cc1.O=C35 |
41070 | O=C(CCC1CCCC1)Nc1cc(Cl)ccn1 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c13cc(Cl)ccn1.O=C2CC4.C14CCCC1.N23 |
41071 | O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(Cl)cc1.C15CCC1.O=C35 |
41072 | CC(NC(=O)c1csc2c1CCCC2)C1CCCO1 | [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][O][Ring1][Branch1] | c15csc2c1CCCC2.C16CCCO1.CC46.C35=O.N34 |
41074 | CCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.c17ccnn1C.C38=O.C47=O.CC5.O35.N46 |
41075 | COC(=O)c1cc(C)sc1NC(=O)Cc1c(F)cccc1Cl | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.c15cc(C)sc14.C3(=O)C6.C25=O.CO2.N34 |
41076 | O=C(Nc1ccon1)c1ccc(OC2CCCC2)cc1 | [O][=C][Branch1][=Branch2][N][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] | c17ccc5cc1.c16ccon1.C14CCCC1.O=C37.N36.O45 |
41077 | Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N | [C][C][=N][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=C][Ring1][#C][N] | Cc1nn3c(C)c1N.c14c(Cl)cccc1Cl.C34 |
41079 | Cc1cc(C(F)F)n2nc(C(=O)Nc3ccccc3O)nc2n1 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][#C][N][=Ring2][Ring1][=Branch1] | Cc1cc7n2nc6nc2n1.c15ccccc1O.C7(F)F.C46=O.N45 |
41080 | CC(C)OC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCC2 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][C][Ring1][=Branch1] | c18c6sc2c1CCCC2.c17ccnn1C.CC5C.C38=O.C47=O.O35.N46 |
41081 | Cc1nn(C)c(C)c1NC(=O)c1sc2ccccc2c1Cl | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.Cc1nn(C)c(C)c14.C35=O.N34 |
41082 | Cc1cc(C(F)F)n2ncc(C(=O)N3CCOCC3)c2n1 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][N][=Ring2][Ring1][Ring2] | Cc1cc6n2ncc5c2n1.N14CCOCC1.C6(F)F.C45=O |
41084 | Cc1cc(C(=O)Nc2sc(C)cc2C(=O)OC(C)C)c(C)o1 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc7c(C)o1.c16sc(C)cc18.C47=O.C38=O.C5(C)C.N46.O35 |
41085 | Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3F)c2n1 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][N][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc7n2ncc6c2n1.c18ccccc1F.C7(F)F.C46=O.N45.C58 |
41086 | CCCc1ccc(C(C)NC(=O)c2cc(C)on2)cc1 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.c15cc(C)on1.CCC6.C47C.C35=O.N34 |
41087 | Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1 | [C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc2cc(O)ccc2c(=O)c13.c13ccccc1 |
41088 | Cc1ccc(C)c(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 | [C][C][=C][C][=C][Branch1][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][Branch2] | Cc1ccc(C)c(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 |
41089 | Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.Cn1ccnc16.C4C3=O.S46.N35 |
41090 | CSc1nnnn1CCn1nnnc1SC | [C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C] | c14nnnn12.n13nnnc15.C2C3.CS4.S5C |
41091 | Cc1ccc(C)c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring1][=N][=C][Ring2][Ring1][Branch2] | n16cnc2c(=O)n(C)c(=O)n(C)c21.Cc1ccc(C)c5c1.C4(=O)C6.N45 |
41092 | Cc1cc(C)n2nc(SC(C)C(=O)Nc3ccccc3C)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc7nc2n1.c16ccccc1C.C5(C)C4=O.S57.N46 |
41093 | O=C(CC1C(=O)Nc2ccccc21)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C3CC1C(=O)Nc2ccccc21.c13ccc(Cl)cc1 |
41094 | COc1ccc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Ring2] | c15ncc7cc1Cl.c14ccc6cc1.C7(F)(F)F.C36=O.CO4.N35 |
41095 | COc1cccc(OC)c1C(=O)Nc1cc(Cl)ccc1O | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c13cccc4c16.c15cc(Cl)ccc1O.C26=O.CO3.O4C.N25 |
41096 | CC(=O)Nc1ccc(NC(=O)c2ccc(=O)oc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccc(=O)oc1.CC3=O.C47=O.N35.N46 |
41098 | COc1ccc(OCC(=O)Nc2ccccn2)cc1 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc6cc1.c17ccccn1.C4C3=O.CO5.O46.N37 |
41099 | O=C(Nc1ccccc1-n1cccc1)c1ccco1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc15.n15cccc1.c14ccco1.O=C24.N23 |
41100 | COc1ccc(OC)c(NC(=O)Cc2ccccc2F)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | c14ccc5c6c1.c17ccccc1F.C3(=O)C7.CO4.O5C.N36 |
41102 | COc1cccc(C(=O)Nc2cccc(N)c2)c1OC | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring1][S][O][C] | c14cccc7c15.c16cccc(N)c1.C37=O.CO4.N36.O5C |
41104 | CCOc1ccccc1C(=O)Nc1cc(C)ns1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][S][Ring1][=Branch1] | c14ccccc16.c15cc(C)ns1.C26=O.CC3.O34.N25 |
41105 | O=C(COc1cccc2ccccc12)Nc1cccc(O)c1 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15cccc2ccccc12.c16cccc(O)c1.O=C3C4.O45.N36 |
41106 | CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)c(C)c1)OCO2 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][C] | c15cc2c(cc14)OCO2.c16ccc(C)c(C)c1.CC5=O.C36=O.N34 |
41107 | Cc1ccc(NC(=O)C2CC2)cc1OC(=O)C1CC1 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1ccc6cc15.C47=O.C17CC1.C38=O.C18CC1.N46.O35 |
41110 | Cc1ccnc(NC(=O)c2cccc(NC(=O)CC(C)C)c2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1ccnc5c1.c17cccc6c1.C4(=O)CC(C)C.C37=O.N35.N46 |
41111 | COCC(=O)Nc1cc(C(=O)Nc2cccc(C)c2C)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][P][Cl] | c16cc8ccc1Cl.c17cccc(C)c1C.C5C3=O.C48=O.CO5.N36.N47 |
41112 | COCC(=O)Nc1cc(C(=O)NCCC(C)C)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Cl] | c16cc7ccc1Cl.C5CC(C)C.C4C2=O.C37=O.CO4.N26.N35 |
41113 | COCC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | c16cc8ccc1Cl.c17ccccc1.C5C3=O.C48=O.CO5.N36.N47 |
41115 | COCC(=O)Nc1cc(C(=O)NC2CCCCC2)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | c16cc8ccc1Cl.C17CCCCC1.C5C3=O.C48=O.CO5.N36.N47 |
41116 | COCC(=O)Nc1cc(C(=O)Nc2ccccc2C)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Cl] | c16cc8ccc1Cl.c17ccccc1C.C5C3=O.C48=O.CO5.N36.N47 |
41117 | COCC(=O)Nc1cc(C(=O)OC)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Cl] | c15cc6ccc1Cl.C4C3=O.C26=O.CO4.N35.O2C |
41119 | COCC(=O)Nc1cccc(C(=O)Nc2ccc(OC)cc2)c1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][P] | c17cccc9c1.c18ccc6cc1.C5C3=O.C49=O.CO5.N37.N48.O6C |
41121 | CCOC(=O)c1ccc(Cl)c(NC(=O)COC)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][Ring1][=N] | c17ccc(Cl)c6c1.C3(=O)C5.C27=O.CC4.O24.N36.O5C |
41122 | COCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl] | c17cc8ccc1Cl.c19ccccc1.C5C3=O.C48=O.C6C9.CO5.N37.N46 |
41123 | COCC(=O)Nc1cccc(C(=O)Nc2cc(C)ccn2)c1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=C][Ring1][S] | c17cccc8c1.c16cc(C)ccn1.C5C3=O.C48=O.CO5.N37.N46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.