ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47048 | COC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | n16nc2ccccc2n1.c15ccc(C)cc16.C3(=O)C4.CO3.O45 |
47050 | COC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][C] | c14ccc(S6(=O)=O)cc1C.C2(=O)C3.C5(C)C.CO2.O34.N56 |
47051 | COC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C] | c15ccc(S6(=O)=O)cc1C.C17CCCCC1.C3(=O)C4.CO3.O45.N67 |
47052 | Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)Nc1ccccc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc(C)c15.C17CCCN13.c16ccccc1.C27=O.C34=O.N25.N46 |
47053 | COc1ccc(NC(=O)c2ccc(SC)cc2OC)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][O][C][C][=N][Ring2][Ring1][Ring1] | c17ccc8cc15.c14ccc6cn1.C37=O.CO4.N36.S8C.O5C |
47054 | COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][P] | c16ccc(Cl)c(Cl)c1.c14ccc5cn1.C36=O.CO4.N35 |
47055 | COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c17ccc(S5(=O)=O)cc1.c14ccc6cn1.C37=O.N5(C)C.CO4.N36 |
47056 | COc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc2ncccc2c1.c15ccc7cc1.C47=O.CO5.N46 |
47057 | Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc2ncccc2c1.Cc1ccc6cc1.C46=O.N45 |
47059 | CC(=O)c1ccc(C(=O)Nc2c(C)cccc2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c14c(C)cccc1C.c15ccc6cc1.CC5=O.C36=O.N34 |
47060 | COc1ccc(CCOC(=O)Nc2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c16ccc9cc17.c18ccccc1.C9C5.C34=O.CO6.O35.N48.O7C |
47061 | CC(=O)N1CCc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc7ccc21.c18cccc(Cl)c1.CC4=O.C56=O.N57.N68 |
47064 | CS(=O)(=O)c1cccc(NC(=O)c2ccc(F)c(F)c2Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][C] | CS(=O)(=O)c1cccc4c1.c15ccc(F)c(F)c1Cl.C35=O.N34 |
47065 | COc1ccc(C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15cccc(S(C)(=O)=O)c1.c14ccc6cc1.C36=O.CO4.N35 |
47066 | COC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c15ccc(S6(=O)=O)cc1.C3(=O)C4.C17CC1.CO3.O45.N67 |
47067 | Cn1nnnc1SCc1nc(N)nc(N2CCCCC2)n1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N] | c15nc4nc(N)n1.Cn1nnnc16.N14CCCCC1.S36.C35 |
47068 | Cc1cccc(C(=O)NC(Cc2ccccc2)C(N)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.C4(C6)C(N)=O.c16ccccc1.C35=O.N34 |
47070 | Cc1ccccc1NC(=O)c1ccc(CNS(C)(=O)=O)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | Cc1ccccc15.c16ccc7cc1.S4(C)(=O)=O.C26=O.N25.C37.N34 |
47071 | CCN1C(=O)C(O)(CC(=O)c2cc3ccccc3o2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CCN1C(=O)C(O)(CC4=O)c2ccccc21.c14cc2ccccc2o1 |
47072 | O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccccc1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C17CCCN13.c16ccccc1.O=C27.C5C8.C34=O.N25.N46 |
47074 | COc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)N1CCOCC1 | [C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(S5(=O)=O)cc16.N12CCOCC1.C4(C)C.C26=O.CO3.N45 |
47075 | COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1] | c19ccc2c(c1)CCN26.c17ccc8cc1.C45=O.C6(C)=O.CO7.N48.N59 |
47076 | Cc1nn(C(=O)c2cccs2)c(C)c1NC(=O)c1cccs1 | [C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn(C5=O)c(C)c14.c15cccs1.c16cccs1.C36=O.N34 |
47078 | CCNC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S] | c17ccc6cc1.c18ccccc1Cl.C37=O.C48=O.CC5.N35.N46 |
47081 | COC(=O)CN(C(C)=O)c1nc(C)c(Cl)c(OC)n1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c16nc4c(Cl)c(C)n1.C2(=O)C5.N356.C3(C)=O.CO2.O4C |
47082 | Cc1cccc2c1NC(=O)C2(O)CC(=O)c1ccc2c(c1)OCO2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Cc1cccc2c1NC(=O)C2(O)CC3=O.c13ccc2c(c1)OCO2 |
47084 | COC(=O)CCC(=O)Nc1ccc(Br)cn1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | C2(=O)CCC3=O.c14ccc(Br)cn1.CO2.N34 |
47085 | N#Cc1ccc(OCc2nc(-c3cccs3)no2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16nc7no1.c17cccs1.O45.C46 |
47086 | N#Cc1ccc(OCc2nc(-c3ccncc3)no2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.c16nc7no1.c17ccncc1.O45.C46 |
47087 | Cc1cc(-c2nc(-c3ccncc3)no2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc4c2ccccc2n1.c14nc5no1.c15ccncc1 |
47088 | Cc1cc(-c2noc(-c3ccncc3)n2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc4c2ccccc2n1.c14noc5n1.c15ccncc1 |
47089 | Cc1cc(-c2noc(-c3cccnc3)n2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc4c2ccccc2n1.c14noc5n1.c15cccnc1 |
47090 | O=C(NC1CCCC1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15nc6no1.C14CCCC1.c16cccs1.O=C35.N34 |
47091 | O=C(NC1CCCCCC1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | C14CCCCCC1.c15nc6no1.c16cccs1.O=C35.N34 |
47094 | COc1ccc(CNC(=O)c2nc(-c3cccs3)no2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc9cc16.c18nc%10no1.c1%10cccs1.C48=O.CO5.C79.N47.O6C |
47095 | COc1cc(CNC(=O)c2nc(-c3cccs3)no2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15cc6cc9c1.c18nc%10no1.c1%10cccs1.C48=O.CO5.C79.N47.O6C |
47096 | O=C(NCc1ccccn1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccccn1.c15nc7no1.c17cccs1.O=C35.N34.C46 |
47097 | O=C(NCc1cccnc1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16cccnc1.c15nc7no1.c17cccs1.O=C35.N34.C46 |
47098 | O=C(NCc1ccco1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15nc7no1.c16ccco1.c17cccs1.O=C35.N34.C46 |
47099 | O=C(NCc1cccs1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15nc7no1.c16cccs1.c17cccs1.O=C35.N34.C46 |
47100 | O=C(NCc1nc2ccccc2[nH]1)c1nc(-c2cccs2)no1 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16nc2ccccc2[nH]1.c15nc7no1.c17cccs1.O=C35.N34.C46 |
47102 | O=C(COc1ccc(F)cc1)NCc1ccc(-n2cccc2)cc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc(F)cc1.c17ccc8cc1.n18cccc1.O=C3C4.O45.N36.C67 |
47103 | O=C(COc1ccc(F)cc1F)NCc1ccc(-n2cccc2)cc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc(F)cc1F.c17ccc8cc1.n18cccc1.O=C3C4.O45.N36.C67 |
47104 | O=C(NCc1ccc(-n2cccc2)cc1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc7cc1.c15ccc(F)cc1.n17cccc1.O=C35.N34.C46 |
47105 | Cc1occc1C(=O)NCc1ccc(-n2cccc2)cc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.Cc1occc15.n17cccc1.C35=O.N34.C46 |
47107 | O=C(COc1ccccc1)NCc1ccc(-n2cccc2)cc1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.c15ccccc1.n18cccc1.O=C3C4.O45.N36.C67 |
47108 | O=C(NCc1ccc(-n2cccc2)cc1)c1cc2ccccc2oc1=O | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c16ccc7cc1.n17cccc1.O=C35.N34.C46 |
47109 | O=C(CCc1ccccc1)NCc1ccc(-n2cccc2)cc1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c15ccccc1.O=C3CC5.n17cccc1.N34.C46 |
47110 | Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1] | Cn1c(=O)c(=O)n(C)c2cc(S4(=O)=O)ccc21.N14CCCCC1 |
47111 | Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NC3CC3)ccc21 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2] | Cn1c(=O)c(=O)n(C)c2cc(S4(=O)=O)ccc21.C15CC1.N45 |
47112 | CCOC(=O)Cn1nc(C)c(NC(=O)c2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C] | n18nc(C)c6c1C.c17ccccc1.C3(=O)C8.C47=O.CC5.O35.N46 |
47113 | CCOC(=O)Cn1nc(C)c(NC(=O)Cc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | n17nc(C)c6c1C.c18ccccc1.C3(=O)C7.C4(=O)C8.CC5.O35.N46 |
47115 | CCOC(=O)Cn1nc(C)c(NC(=O)c2ccco2)c1C | [C][C][O][C][=Branch1][C][=O][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] | n18nc(C)c6c1C.c17ccco1.C3(=O)C8.C47=O.CC5.O35.N46 |
47116 | CCOC(=O)Cn1nc(C)c(NC(=O)c2cccc(OC)c2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][P][C] | n19nc(C)c7c1C.c18cccc6c1.C3(=O)C9.C48=O.CC5.O35.N47.O6C |
47117 | CCOC(=O)Cn1nc(C)c(NC(=O)c2ccccc2F)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C] | n18nc(C)c6c1C.c17ccccc1F.C3(=O)C8.C47=O.CC5.O35.N46 |
47118 | CCOC(=O)Cn1nc(C)c(NC(=O)c2c(F)cccc2F)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][P][C] | n18nc(C)c6c1C.c17c(F)cccc1F.C3(=O)C8.C47=O.CC5.O35.N46 |
47119 | O=c1nc(Nc2ccc3c(c2)OCCO3)sc2ncccc12 | [O][=C][N][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][C][=N][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1nc4sc2ncccc12.c15ccc2c(c1)OCCO2.N45 |
47120 | O=c1nc(Nc2ccc3c(c2)OCO3)sc2ncccc12 | [O][=C][N][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=N][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=c1nc4sc2ncccc12.c15ccc2c(c1)OCO2.N45 |
47121 | COc1cc(C(=O)N2CCn3c(C)ccc3C2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | N14CCn2c(C)ccc2C1C.c15cc8cc6c17.C48=O.CO5.O6C.O7C |
47122 | CCOC(=O)Cn1nc(C)c(NC(=O)c2cccc(Cl)c2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S][C] | n18nc(C)c6c1C.c17cccc(Cl)c1.C3(=O)C8.C47=O.CC5.O35.N46 |
47123 | Fc1ccc(OCc2nc(-c3ccncc3)no2)c(F)c1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | Fc1ccc5c(F)c1.c16nc7no1.c17ccncc1.O45.C46 |
47124 | Clc1cccc(OCc2nc(-c3ccncc3)no2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Ring1] | Clc1cccc5c1.c16nc7no1.c17ccncc1.O45.C46 |
47125 | Fc1ccccc1OCc1nc(-c2ccncc2)no1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Fc1ccccc14.c15nc6no1.c16ccncc1.O34.C35 |
47126 | CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)nc1ccccn12 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][C][=C][C][=C][N][Ring1][=Branch1][Ring1][N] | S3(=O)(=O)c1ccc2c(c1)c(=O)nc1ccccn12.CN3C |
47127 | COc1ccc(C(=O)Nc2cc(C)nn2-c2cccc(F)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.c15cc(C)nn17.c17cccc(F)c1.C36=O.CO4.N35 |
47128 | CC(=O)Nc1ccc(S(=O)(=O)NCCc2cccs2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.c17cccs1.CC3=O.C4C7.N36.N45 |
47129 | CC(=O)Nc1cc(C)c(C)cc1S(=O)(=O)N1CCOCC1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(C)c(C)cc1S3(=O)=O.N13CCOCC1.CC2=O.N24 |
47130 | COc1ccc(OC)c(S(=O)(=O)Nc2cccc3cn[nH]c23)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14ccc5c(S6(=O)=O)c1.c17cccc2cn[nH]c12.CO4.O5C.N67 |
47131 | COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc2cn[nH]c12 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c13ccc(Cl)cc1S4(=O)=O.c15cccc2cn[nH]c12.CO3.N45 |
47132 | COc1ccc(C)cc1S(=O)(=O)Nc1cccc2cn[nH]c12 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c13ccc(C)cc1S4(=O)=O.c15cccc2cn[nH]c12.CO3.N45 |
47133 | COc1ccc(S(=O)(=O)Nc2cccc3cn[nH]c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)cc1.c16cccc2cn[nH]c12.CO4.N56 |
47134 | COc1ccc(S(=O)(=O)Nc2cccc3cn[nH]c23)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | c14ccc(S5(=O)=O)cc1C.c16cccc2cn[nH]c12.CO4.N56 |
47135 | COc1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)ccc1Cl | [C][O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Cl] | c14cc(S5(=O)=O)ccc1Cl.c16cccc2cn[nH]c12.CO4.N56 |
47136 | CCOc1ccc(S(=O)(=O)NCc2nc3ccccc3[nH]2)cc1C | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C] | c15ccc(S7(=O)=O)cc1C.c18nc2ccccc2[nH]1.CC4.O45.N67.C68 |
47138 | COc1ccc2oc(=O)c(C(=O)Nc3ccc4cn[nH]c4c3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c16ccc2oc(=O)c8cc2c1.c17ccc2cn[nH]c2c1.C58=O.CO6.N57 |
47139 | NC(=O)Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3 | [N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring1][=C][C][C][S][Ring1][Branch2] | n14c2ccccc2c2nc3n(c(=O)c21)CCS3.NC(=O)C4 |
47140 | CCCN1C(=O)OC(C)(CCc2ccccc2)C1(C)O | [C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][Branch1][C][C][O] | N13C(=O)OC4(C)C1(C)O.c15ccccc1.CCC3.C4C5 |
47141 | CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc3c(c2)OCO3)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | c18ccc2c(c1)OCO2.n19nc(C)c7c1C.C4(=O)C9.C58=O.CC6.O46.N57 |
47142 | CC(C)=CC1C(C(=O)Nc2ccc(OCC(N)=O)cc2)C1(C)C | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][Ring1][P][Branch1][C][C][C] | C=8C1C7C1(C)C.c16ccc5cc1.C4C(N)=O.CC=8C.C37=O.N36.O45 |
47144 | CNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N | [C][N][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][=Ring1][#C][C][#N] | c13sc4c(N)c1C#N.c15ccc(F)cc1.C45=O.CN3 |
47145 | Cc1ccc2[nH]cc(CCN3C(=O)OC(C)(C)C3(C)O)c2c1 | [C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2[nH]cc5c2c1.N14C(=O)OC(C)(C)C1(C)O.C5C4 |
47147 | COc1ccc(NC(=O)C(C)(C)N(C)C(=O)Cn2nnnc2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.C3(=O)C6(C)C.n18nnnc1N.C4(=O)C8.N46C.CO5.N37 |
47148 | Cc1cc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)c(C)s1 | [C][C][=C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1cc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)c(C)s1 |
47149 | O=C1OCC2=C1C(c1ccc(F)cc1)CC(=O)N2c1ccccc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14ccc(F)cc1.c13ccccc1 |
47150 | O=C1OCC2=C1C(c1ccccc1F)CC(=O)N2c1ccccc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14ccccc1F.c13ccccc1 |
47151 | O=C1OCC2=C1C(c1ccccc1F)CC(=O)N2c1ccc(F)cc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14ccccc1F.c13ccc(F)cc1 |
47152 | O=C1OCC2=C1C(c1cccs1)CC(=O)N2c1ccccc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCC2=C1C4CC(=O)N23.c13ccccc1.c14cccs1 |
47153 | CCc1ccc(C2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)OC3)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | C16CC(=O)N5C2=C1C(=O)OC2.c14ccc6cc1.c15cccc(C)c1.CC4 |
47154 | Cc1cccc(N2C(=O)CC(c3ccccc3F)C3=C2COC3=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][=C][C][O][C][Ring1][Branch1][=O][=C][Ring2][Ring1][Branch2] | N14C(=O)CC5C2=C1COC2=O.Cc1cccc4c1.c15ccccc1F |
47155 | Cc1cccc(N2C(=O)CC(c3cccs3)C3=C2COC3=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][N][C][O][C][Ring1][Branch1][=O][=C][Ring2][Ring1][=Branch1] | N14C(=O)CC5C2=C1COC2=O.Cc1cccc4c1.c15cccs1 |
47156 | COc1ccccc1C1CC(=O)N(c2ccccc2)C2=C1C(=O)OC2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][Ring1][=Branch1] | C15CC(=O)N4C2=C1C(=O)OC2.c13ccccc15.c14ccccc1.CO3 |
47157 | O=C1OCC2=C1C(c1ccc(F)cc1)CC(=O)N2c1ccc(F)cc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14ccc(F)cc1.c13ccc(F)cc1 |
47158 | O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c13ccc(F)cc1.c14ccccc1 |
47159 | O=C1OCC2=C1C(c1ccsc1)CC(=O)N2c1ccccc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCC2=C1C4CC(=O)N23.c13ccccc1.c14ccsc1 |
47160 | O=C1OCC2=C1C(c1ccsc1)CC(=O)N2c1ccc(F)cc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c13ccc(F)cc1.c14ccsc1 |
47163 | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccccc1 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=Branch1][C][=O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccccc1 |
47164 | O=C1OCC2=C1C(c1cccc(Cl)c1)CC(=O)N2c1ccccc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14cccc(Cl)c1.c13ccccc1 |
47165 | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccccc1F | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=Branch1][C][=O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccccc1F |
47169 | Cc1cccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c1 |
47170 | Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][C][=N][C][=N][C][N][=C][N][Ring1][O][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.