ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
20039 | CC(=O)c1c(C(C)=O)c(C)n(CC(=O)c2ccccc2)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c13c4c(C)n6c1C.c15ccccc1.C6C5=O.CC3=O.C4(C)=O |
20044 | COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][O][C] | n17c(C)c5c6c1C.c13ccc7cc14.C5(C)=O.C6(C)=O.CO3.O4C |
20045 | CC(NC(=O)CSc1nnnn1-c1ccccc1)c1ccccc1 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnnn16.c16ccccc1.c15ccccc1.C2(=O)C4.CC35.N23.S47 |
20046 | Cc1ccc(S(=O)(=O)N(CC(N)=O)Cc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.c16ccc(F)cc1.C3C(N)=O.N345.C46 |
20047 | Cc1cc(NC(=O)COc2ccc(Br)cc2)no1 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring1][P] | c15ccc(Br)cc1.Cc1cc6no1.C3(=O)C4.N36.O45 |
20048 | O=C(Nc1ccccc1)n1cc(Br)cn1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | O=C2n1cc(Br)cn1.c13ccccc1.N23 |
20049 | Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12 | [C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | Cc1nnc(C)c2c(C)n5c(C)c12.c15ccc2ncccc2c1 |
20051 | Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | C14(C#N)C(=O)Nc2ccccc21.Cc1ccc5c(C)c1.N45 |
20052 | CCc1nc2sc(C)c(C)c2c(=O)n1CCO | [C][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][O] | c14nc2sc(C)c(C)c2c(=O)n13.C3CO.CC4 |
20054 | CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccccc1OC | [C][C][O][C][=Branch1][C][=O][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][O][C] | c16oc2cc(O)ccc2c(=O)c17.c17ccccc15.C36=O.CC4.O34.O5C |
20055 | Cc1ccc(NC(=O)Cn2c(C)nc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | n16c(C)nc2ccccc21.Cc1ccc5cc1.C4(=O)C6.N45 |
20056 | CCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | S5(=O)(=O)c1ccccc1.c17ccc6cc1.C37=O.N56C.CC4.O34 |
20057 | Cc1sc2ncnc(NCc3cccnc3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncnc5c2c1C.c16cccnc1.N45.C46 |
20059 | COc1ccc2oc(=O)c(C(=O)Nc3ccc(C)cc3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(=O)c7cc2c1.c16ccc(C)cc1.C47=O.CO5.N46 |
20061 | COc1ccc2oc(=O)c(C(=O)Nc3ccccc3C)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(=O)c7cc2c1.c16ccccc1C.C47=O.CO5.N46 |
20062 | O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][O][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | O=S3(=O)c1cccc2cccc(Cl)c12.N13CCCC1 |
20064 | Cc1cccc(OCc2nc3ccccc3c(=O)n2N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][=C][Ring2][Ring1][Ring2] | c16nc2ccccc2c(=O)n1N.Cc1cccc5c1.O45.C46 |
20065 | COc1ccc(Nc2nc(N)nc(C3CCCC3=O)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15nc7nc(N)n1.c14ccc6cc1.C17CCCC1=O.CO4.N56 |
20066 | COc1ccc2c(c1)c(C(=O)COC(C)=O)c(C)n2C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Ring1][=C][C] | c15ccc2c(c1)c6c(C)n2C.C6(=O)C4.C3(C)=O.CO5.O34 |
20067 | CN(C(=O)c1cncc(Br)c1)c1ccc(O)cc1 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14cncc(Br)c1.c13ccc(O)cc1.CN23.C24=O |
20068 | O=S1(=O)N=C(Nc2ccc3c4c(cccc24)CC3)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=S1(=O)N=C(N5)c2ccccc21.c15ccc2c3c(cccc13)CC2 |
20069 | CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(OC)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][Branch2] | c16c(C)n7c2ccc5cc12.c18ccco1.C36=O.CC4.O34.C78.O5C |
20072 | CC(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c17cccc5c1.C16CC(=O)N8C1.c19ccccc1.CC7=O.C46=O.N45.C89 |
20073 | O=C(Nc1cccc(C(F)(F)F)c1)c1cc(=O)[nH]c2ccccc12 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.c14cccc6c1.C6(F)(F)F.O=C35.N34 |
20074 | O=C(Nc1ccccc1C(=O)N1CCCC1)c1cccc2ccccc12 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c15ccccc17.N14CCCC1.O=C36.C47=O.N35 |
20075 | COc1ccc(N2CC(C(=O)NCc3ccccc3C)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.N19CC7CC1=O.c18ccccc1C.C47=O.CO5.N46.C68 |
20077 | O=c1c2ccccc2ncn1-c1ccccc1C(F)(F)F | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=c1c2ccccc2ncn14.c14ccccc13.C3(F)(F)F |
20078 | CCC(Sc1nncn1C)C(=O)Nc1ccc(Cl)cc1 | [C][C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.CCC3C2=O.c15nncn1C.S35.N24 |
20079 | CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C] | c15cccc6c1.c17cccnc1.CC(C)C3=O.C47=O.N35.N46 |
20080 | COC(=O)c1ccccc1NC(=O)COc1ccccc1C(N)=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c17ccccc16.c15ccccc18.C3(=O)C4.C27=O.C8(N)=O.CO2.N36.O45 |
20081 | Cc1cc(C)n(C(=O)CSc2ccc(Cl)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][P] | Cc1cc(C)n(C(=O)C3)n1.c14ccc(Cl)cc1.S34 |
20082 | CCCc1nnc(NC(=O)CCc2ccccc2)s1 | [C][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c15nnc4s1.c16ccccc1.C3(=O)CC6.CCC5.N34 |
20083 | O=C(Cc1ccccc1)Nc1nnc(COc2ccccc2)s1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c18ccccc1.c16nnc7s1.c15ccccc1.O=C3C8.N36.C47.O45 |
20084 | O=C(Cc1ccccc1)Nc1nnc(-c2ccncc2)s1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O] | c15ccccc1.c14nnc6s1.c16ccncc1.O=C3C5.N34 |
20085 | O=S1(=O)N=C(Nc2nc(-c3ccccc3)cs2)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O=S1(=O)N=C(N4)c2ccccc21.c14nc5cs1.c15ccccc1 |
20086 | COc1ccc(C(=O)Nc2nnc(-c3cccnc3)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.c17nnc9s1.c19cccnc1.C48=O.CO5.N47.O6C |
20087 | O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14nnc6s1.C16CCCCC1.O=C35.N34 |
20088 | O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14nnc6o1.c16ccccc1.O=C35.N34 |
20089 | Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1ccnc5c1.C16CC(=O)N7C1.c17ccc(Cl)cc1.C46=O.N45 |
20090 | COc1ccc(-c2cc(=O)oc3cc(OCC(N)=O)ccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][S][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17cc(=O)oc2cc6ccc12.c15ccc7cc1.C4C(N)=O.CO5.O46 |
20091 | CC(C)NC(=O)C1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1] | C18CC(=O)N9C1.c19ccc5cc1.c16ccccc1.CC7C.C48=O.N47.O56 |
20092 | COc1ccccc1-c1c(C)oc2cc(OC(C)=O)ccc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][Ring1][#C][=O] | c16c(C)oc2cc5ccc2c1=O.c14ccccc16.C3(C)=O.CO4.O35 |
20093 | CC(C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c15cccc6c1.CC(C)C3=O.c17cccs1.C47=O.N35.N46 |
20094 | O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1F | [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][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c16nnnn15.C15CCCCC1.O=C2C3.S36.N24 |
20095 | CCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCN5CC1.c18ccc(Cl)cc1.C5(=O)C7.C34=O.CC6.O36.S78 |
20096 | Cc1ccccc1N1C(=O)c2ccccc2NC1c1ccncc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13C(=O)c2ccccc2NC14.Cc1ccccc13.c14ccncc1 |
20097 | CC(=O)c1c(OC(=O)c2ccco2)c2ccccc2n1C | [C][C][=Branch1][C][=O][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | c15c4c2ccccc2n1C.c16ccco1.CC5=O.C36=O.O34 |
20098 | CCC(C)Sc1nc2ccccc2n1CC(N)=O | [C][C][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][N][=O] | c15nc2ccccc2n14.CCC3C.C4C(N)=O.S35 |
20099 | Cn1nnnc1SCC(=O)N1CCN(c2ccccc2)CC1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN5CC1.Cn1nnnc16.c15ccccc1.C4C3=O.S46 |
20100 | Cc1sc2nc(-c3cccs3)oc(=O)c2c1C | [C][C][S][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Branch1][C][=O][C][=Ring1][N][C][=Ring1][#C][C] | Cc1sc2nc4oc(=O)c2c1C.c14cccs1 |
20101 | Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc7cc1Cl.N17CC6CC1=O.C46=O.C15CC1.N45 |
20102 | COc1cc(-c2nc3cnccc3n2C)cc(OC)c1OC | [C][O][C][=C][C][Branch1][#C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c17nc2cnccc2n1C.c14cc7cc5c16.CO4.O5C.O6C |
20103 | O=C(Nc1cccc2cccnc12)NC1CCCCC1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc2cccnc12.C16CCCCC1.O=C34.N35.N46 |
20105 | C#CC(O)(c1ccc(OC)cc1)c1ccccc1F | [C][#C][C][Branch1][C][O][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccc2cc1.c14ccccc1F.C#CC34O.O2C |
20107 | COc1cc(C(=O)N2CCc3ccccc3C2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | N14CCc2ccccc2C1.c15cc8cc6c17.C48=O.CO5.O6C.O7C |
20108 | O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccccc15.c16ccccc1.N13CCCC1.O=C2C6.C35=O.N24 |
20109 | CCc1ccc(N(CC(=O)OC)S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][S] | c16ccc5cc1.C3C2=O.S4(C)(=O)=O.N345.CC6.O2C |
20110 | CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17ccccc14.CCC3=O.N36.N57.O4C |
20111 | CC(C(=O)Nc1cccc(F)c1)N(c1ccccc1)S(C)(=O)=O | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(F)c1.c16ccccc1.CC3C2=O.S4(C)(=O)=O.N346.N25 |
20112 | C=C(C)c1ccccc1NC1=NS(=O)(=O)c2ccccc21 | [C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1=NS(=O)(=O)c2ccccc21.C=C(C)c1ccccc13 |
20113 | O=C(COc1ccccc1F)Nc1cccc(F)c1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccccc1F.c15cccc(F)c1.O=C2C3.O34.N25 |
20114 | CCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc6cc1.N14CCOCC1.CCC3=O.C46=O.N35 |
20117 | Cc1cc(C)nc(SCC(=O)Nc2ccccc2C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccccc1C.C4C3=O.S46.N35 |
20118 | C#CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21 | [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C#CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccc(Cl)cc1 |
20119 | O=C(Nc1cccnc1)c1cc2c(ccc3ccccc32)o1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][=N] | c16cc2c(ccc3ccccc32)o1.c15cccnc1.O=C46.N45 |
20120 | Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1S(N)(=O)=O | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1ccc5cc1S(N)(=O)=O.c16ccccc1.C4C6=O.C35=O.O34 |
20122 | Cn1c(=NC(=O)C2CCCCC2)[nH]c2ccccc21 | [C][N][C][=Branch1][=C][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c(=NC3=O)[nH]c2ccccc21.C13CCCCC1 |
20123 | CCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n15cc(F)c(=O)n6c1=O.c17ccccc1.C3(=O)CC5.CC4.O34.C67 |
20124 | CCN(Cc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.c15ccncc1.N234.CC2.C35 |
20125 | CCN1C(=O)C(O)(CC(=O)c2cccc(N)c2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13cccc(N)c1 |
20126 | COc1ccccc1N1C(=O)CCC1(C#N)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13C(=O)CCC14C#N.c12ccccc13.c14ccccc1.CO2 |
20127 | COc1ccccc1C(=O)Nc1ccc(Br)cn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccccc15.c14ccc(Br)cn1.C25=O.CO3.N24 |
20128 | O=C(COc1ccc(F)cc1F)Nc1cccnc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(F)cc1F.c15cccnc1.O=C2C3.O34.N25 |
20129 | NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc(S4(=O)=O)cc1.c15ccccc1.C3C5.N34 |
20130 | CCOC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][P][C] | c19sc8nc1C.c17ccccc1F.C4(=O)C6.C39=O.CC5.O35.N48.O67 |
20131 | CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccccc2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | S6(=O)(=O)c1ccc(C)c8c1.c17ccccc1.N456.C38=O.CC4.C5C.N37 |
20132 | CC(=O)Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.C4CC1=CCCCC1.CC3=O.N36.N45 |
20133 | O=C(NCCc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c16ccc(F)cc1.C15CC(=O)N7C1.c17ccccc1.O=C35.C4C6.N34 |
20134 | C#CCN1C(=O)C(O)(CC(=O)c2ccccc2O)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][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C#CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1O |
20137 | O=S1(=O)C=C(Sc2cccc3cccnc23)c2ccccc21 | [O][=S][=Branch1][C][=O][C][=C][Branch1][S][S][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | O=S1(=O)C=C(S4)c2ccccc21.c14cccc2cccnc12 |
20139 | O=C(COc1ccc(F)cc1)Oc1ccc(F)cc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15ccc(F)cc1.O=C2C3.O34.O25 |
20140 | CCOC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17ccc(Cl)cc1.C34=O.C57=O.CC6.O36 |
20143 | CSc1ccccc1NC(=O)CSc1nncn1C | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | c16ccccc14.c15nncn1C.C2(=O)C3.CS6.N24.S35 |
20144 | CCOC(=O)C1(Cc2ccccc2)C(=O)OC(C)(C)C(C)(C)C1=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C][=O] | C156C(=O)OC(C)(C)C(C)(C)C1=O.c17ccccc1.C35=O.CC4.O34.C67 |
20146 | Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1 | [C][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C] | Cc1cc(O)c5c(O)c1.c14ccccc1.C5(=O)C3.O34 |
20147 | NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | [N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14ccc(F)cc1.NC(=O)C2.N234 |
20148 | CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | [C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccc(F)cc1.C2(=O)C3.N345.CN2 |
20149 | COc1ccccc1OC(C)C(=O)Nc1ccccc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14ccccc15.c16ccccc1C.C3(C)C2=O.CO4.O35.N26 |
20150 | CN(C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccc(F)cc1.C2(=O)C3.CN2C.N345 |
20151 | CCN(CC)S(=O)(=O)c1ccc(-c2cn3cc(C)ccc3n2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | S6(=O)(=O)c1ccc7cc1.c17cn2cc(C)ccc2n1.N456.CC4.C5C |
20152 | Cc1c(O)ccc(C(=O)Cc2ccc(F)cc2)c1O | [C][C][=C][Branch1][C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][O] | Cc1c(O)ccc3c1O.c14ccc(F)cc1.C3(=O)C4 |
20153 | COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccc(F)cc1.C2(=O)C3.N345.CO2 |
20155 | Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O | [C][C][=C][Branch1][C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C][O] | Cc1c(O)ccc5c1O.c14ccccc1F.C5(=O)C3.O34 |
20156 | CCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Ring1][S][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n13c4nc2c1c(=O)[nH]c(=O)n2C.CCC3.S4C |
20157 | CCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Ring2][S][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.CCC4.S35.C3C |
20158 | CCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.CCC4.C3(C)C.S35 |
20159 | CCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.CCC4.S36.C35 |
20161 | Cc1nn(C(=O)c2c(Cl)cnn2C)c(C)c1Br | [C][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][#C][Br] | Cc1nn(C3=O)c(C)c1Br.c13c(Cl)cnn1C |
20162 | COc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17ccc2ccccc2n1.c16ccc8cc1.C8(=O)C5.C47=O.CO6.O45 |
20163 | Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(N)=O | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][N][=O] | Cc1ccc(S3(=O)=O)cc14.N13CCCCC1.C4(N)=O |
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