ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
22039 | Nc1ccc(Br)c(NC(=O)c2ccccc2)c1 | [N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | Nc1ccc(Br)c4c1.c15ccccc1.C35=O.N34 |
22040 | CCN(CC)C(=O)CSc1nc2c(C)c(C)ccc2[nH]1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O] | c17nc2c(C)c(C)ccc2[nH]1.C3(=O)C6.N345.CC4.C5C.S67 |
22042 | CCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17c5sc6c18.c18ccccc1.C27=O.C3(C)=O.C6(C)=O.CC4.O24.N35 |
22043 | Nc1nonc1CC(=O)Nc1ccc(Br)cc1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ccc(Br)cc1.Nc1nonc14.C4C2=O.N23 |
22044 | CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | n15nnc6n1.c16ccccc1.CC4(C)C.C3(=O)C5.N34 |
22045 | Nc1nnnn1NCc1cccc(OCc2ccccc2)c1 | [N][C][=N][N][=N][N][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | Nc1nnnn1NC5.c15cccc4c1.c16ccccc1.O34.C36 |
22047 | Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1][C] | Cc1sc5c7c1C.c16ccccc1.N14CCOCC1.C36=O.C47=O.N35 |
22048 | CC(=O)Nc1ccc(-c2nc3cc(NC(C)=O)ccc3[nH]2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c18nc2cc7ccc2[nH]1.c16ccc8cc1.CC4=O.C5(C)=O.N46.N57 |
22049 | CCc1ccc(CNc2ccc(NC(C)=O)cc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c15ccc6cc1.C3(C)=O.CC7.C48.N45.N36 |
22050 | Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 | [N][C][=C][C][=C][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2nc6sc2c1.N14CCCC1.C5C4=O.S56 |
22051 | Cn1c(=O)c2ncn(CC(=O)NC3CC3)c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2ncn6c2n(C)c1=O.C6C4=O.C15CC1.N45 |
22052 | Cc1c(Cc2c(C)c(C#N)c(=O)n(C)c2O)c(O)n(C)c(=O)c1C#N | [C][C][C][Branch2][Ring1][Branch2][C][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][O][O][=C][Branch1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C][#N] | Cc1c3c(O)n(C)c(=O)c1C#N.c14c(C)c(C#N)c(=O)n(C)c1O.C34 |
22053 | Fc1ccc(CSc2nncn2NCc2ccccc2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16nncn1NC5.Fc1ccc4cc1.c15ccccc1.C34.S36 |
22054 | Fc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | C4Nn1cnnc16.Fc1ccc4cc1.c15ccc(F)cc1.S36.C35 |
22055 | COc1ccccc1CNn1cnnc1SCc1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C4Nn1cnnc16.c12ccccc14.c15ccc(F)cc1.CO2.S36.C35 |
22056 | Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCS1 | [C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][N][=C][N][Ring1][Branch1][C][C][S][Ring1][Branch1] | Cn1c(=O)n3c(=O)c2c1nc1n2CCS1.c14ccccc1.C34 |
22057 | CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.C6CC(C)C.N345.CC3.C4C |
22058 | CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C | [C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][Branch1][C][C][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n14.C4CC(C)C.CC3.S35 |
22059 | Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | C6Nn1cnnc17.Cc1ccc6cc1.C5C3=O.C4(C)(C)C.S57.N34 |
22060 | O=C(CSc1nnnn1-c1cccc(O)c1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(O)c1.c16nnnn15.c14ccccc1.O=C2C3.S36.N24 |
22061 | O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(O)cc1.c14ccc(F)cc1.c16nnnn15.O=C2C3.S36.N24 |
22062 | CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1 | [C][C][N][C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c15ccccc1C#N.n14c6nnc17.c17ccc(N)cc1.CC4.S36.C35 |
22063 | CCC(Sc1nnc(C)s1)C(=O)Nc1ccc(C(C)=O)cc1 | [C][C][C][Branch1][N][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c14ccc5cc1.CCC3C2=O.c16nnc(C)s1.C5(C)=O.S36.N24 |
22064 | Cc1nnc(SCc2ccc(Br)cc2)s1 | [C][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][=C] | c14ccc(Br)cc1.Cc1nnc5s1.S35.C34 |
22065 | Cc1nc(NC(=O)c2ccc(F)cc2)ccc1Br | [C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Br] | Cc1nc4ccc1Br.c15ccc(F)cc1.C35=O.N34 |
22066 | Cc1nc(NC(=O)c2cccs2)ccc1Br | [C][C][=N][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Br] | Cc1nc4ccc1Br.c15cccs1.C35=O.N34 |
22067 | COc1cccc(C(=O)Nc2ccc(Br)c(C)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][P] | c15ccc(Br)c(C)n1.c14cccc6c1.C36=O.CO4.N35 |
22068 | CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccc(F)cc1.CC(C)C3=O.C47=O.N35.N46 |
22069 | CC(C)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccccc1.CC(C)C3=O.C4(=O)C7.N35.N46 |
22070 | COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c13ccccc16.n16nnnc17.C5C2=O.C4(C)(C)C.CO3.S57.N24 |
22071 | Cn1c(SCC(O)COc2ccccc2)nc2ccccc21 | [C][N][C][Branch1][P][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c6nc2ccccc21.c14ccccc1.C5C(O)C3.S56.O34 |
22072 | Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cccc(C)c14.n14nnnc15.N12CCOCC1.C3C2=O.S35 |
22073 | NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCCC1 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccccc2n15.N13CCCCC1.NC(=O)C4.C5C3=O.S46 |
22074 | Cc1oc2ccc(O)cc2c1C(=O)c1ccccc1 | [C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc2ccc(O)cc2c13.c14ccccc1.C34=O |
22075 | CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][#C][C] | c17c6sc(C)c1C.c18ccccc1.C37=O.C48=O.CC5.O35.N46 |
22076 | COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c13ccc(S4(=O)=O)cc1.c15cccc(C)c1.CO3.N45 |
22077 | Cc1ccccc1NC(=O)c1cccc(S(N)(=O)=O)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(N)(=O)=O)c1.Cc1ccccc13.C24=O.N23 |
22078 | CCOc1c(Cl)cc(CNc2ncn[nH]2)cc1OC | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#Branch2][C][N][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C][O][C] | c14c5cc8cc1Cl.c17ncn[nH]1.CC3.O34.C68.N67.O5C |
22079 | COc1cc(CNc2ncn[nH]2)cc(Cl)c1OC | [C][O][C][=C][C][Branch1][#Branch2][C][N][C][=N][C][=N][NH1][Ring1][Branch1][=C][C][Branch1][C][Cl][=C][Ring1][=C][O][C] | c13cc7cc(Cl)c14.c16ncn[nH]1.CO3.C57.N56.O4C |
22080 | Cc1ccc(OCC(=O)Nc2ccccn2)cc1C | [C][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][C] | Cc1ccc5cc1C.c16ccccn1.C4C3=O.O45.N36 |
22081 | COc1ccc(CNc2ccc(NC(C)=O)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc9c5c1.c17ccc8cc1.C3(C)=O.CO4.C69.N67.N38.O5C |
22082 | CCc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S(N)(=O)=O)cc1.c15ccc6cc1.CC5.C36.N34 |
22083 | COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S(N)(=O)=O)cc1.c13ccc6cc1.CO3.C46.N45 |
22084 | CCOC(=O)c1nnn(-c2nn3nnnc3c3ccccc23)c1C | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Ring2][C][=N][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=Ring2][Ring1][C][C] | c17nn2nnnc2c2ccccc12.c16nnn7c1C.C46=O.CC5.O45 |
22085 | CSc1n[nH]c(NCc2ccc(Cl)cc2)n1 | [C][S][C][=N][NH1][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15ccc(Cl)cc1.c16n[nH]c4n1.CS6.N34.C35 |
22086 | CSc1n[nH]c(NCc2ccc(Br)cc2)n1 | [C][S][C][=N][NH1][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15ccc(Br)cc1.c16n[nH]c4n1.CS6.N34.C35 |
22087 | O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][S][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14nc2c(Cl)c(Cl)ccc2s1.c15cccnc1.O=C35.N34 |
22088 | CC(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][S][Ring1][O] | c14nc2c(Cl)c(Cl)ccc2s1.CC3=O.N34 |
22089 | NS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15ccc(Cl)cc1Cl.N34.C35 |
22090 | NS(=O)(=O)c1ccc(NCc2c(Cl)cccc2Cl)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15c(Cl)cccc1Cl.N34.C35 |
22091 | NS(=O)(=O)c1ccc(NCc2c(F)cccc2Cl)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15c(F)cccc1Cl.N34.C35 |
22092 | COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][O][C] | c16ccc(S(N)(=O)=O)cc1.c13cccc7c14.CO3.C57.N56.O4C |
22093 | COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C] | c16ccc(S(N)(=O)=O)cc1.c13ccc7cc14.CO3.C57.N56.O4C |
22094 | CC(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c15cc6ccc1Cl.n16cnnc1.CC4C.C35=O.N34 |
22095 | O=C(NC1CC1)c1cc(-n2cnnc2)ccc1Cl | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c15cc6ccc1Cl.n16cnnc1.O=C35.C14CC1.N34 |
22096 | CCC(NC(=O)c1cc(-n2cnnc2)ccc1Cl)c1ccccc1 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7ccc1Cl.c16ccccc1.n17cnnc1.CCC46.C35=O.N34 |
22097 | COc1ccc(CNC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl][C][=C][Ring2][Ring1][=Branch1] | c17cc9ccc1Cl.c15ccc8cc1.n19cnnc1.C47=O.CO5.C68.N46 |
22098 | O=C(NCc1ccccn1)c1cc(-n2cnnc2)ccc1Cl | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c15cc7ccc1Cl.c16ccccn1.n17cnnc1.O=C35.N34.C46 |
22099 | Cc1ccnc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl][=C][Ring2][Ring1][Branch1] | c16cc7ccc1Cl.Cc1ccnc5c1.n17cnnc1.C46=O.N45 |
22100 | O=C(NCc1ccccc1)c1cc(-n2cnnc2)ccc1Cl | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c15cc7ccc1Cl.c16ccccc1.n17cnnc1.O=C35.N34.C46 |
22101 | COc1cccc(-c2nnc(-c3ccc(N)cc3)o2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][C] | c14cccc5c1.c16ccc(N)cc1.c15nnc6o1.CO4 |
22104 | O=C(COC(=O)c1cccnc1)c1ccc(Cl)cc1 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c15cccnc1.O=C4C3.C25=O.O23 |
22105 | CCn1nnnc1NCc1ccc(Cl)c(Cl)c1 | [C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.n14nnnc13.CC4.N23.C25 |
22107 | O=C(Nc1cccc2ncccc12)c1cccc(F)c1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc2ncccc12.c15cccc(F)c1.O=C35.N34 |
22108 | CCOc1c(CNc2nnnn2C)cccc1OC | [C][C][O][C][=C][Branch1][O][C][N][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Ring1][=C][O][C] | c14c5cccc18.c17nnnn1C.CC3.O34.C68.N67.O5C |
22109 | CCCn1nnnc1NCc1ccc(SC)cc1 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c15ccc6cc1.n14nnnc13.CCC4.N23.C25.S6C |
22110 | Cn1nnnc1NCc1cccc(Cl)c1Cl | [C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.Cn1nnnc13.N23.C24 |
22111 | Cn1nnnc1NCc1ccc(Cl)c(Cl)c1 | [C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.Cn1nnnc13.N23.C24 |
22112 | Nc1ccc(C(=O)Nc2c(N)cc(Cl)cc2Cl)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][C] | c14c(N)cc(Cl)cc1Cl.Nc1ccc5cc1.C35=O.N34 |
22113 | Nc1ccc(C(=O)Nc2c(N)cc(N)cc2Br)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][N][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Br][C][=C][Ring2][Ring1][C] | c14c(N)cc(N)cc1Br.Nc1ccc5cc1.C35=O.N34 |
22114 | Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1 | [N][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2nc5sc2c1.C16CCCCC1.C46=O.N45 |
22115 | CSc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S(N)(=O)=O)cc1.c16ccc5cc1.CS6.C35.N34 |
22116 | O=C(Nc1cccc2cccnc12)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14cccc2cccnc12.c15ccc2c(c1)OCCO2.O=C35.N34 |
22117 | NS(=O)(=O)c1ccc(NCc2cccc(Cl)c2Cl)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15cccc(Cl)c1Cl.N34.C35 |
22118 | COc1cccc(CNc2nc3ccc(NC(C)=O)cc3s2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][=C][Ring2][Ring1][Branch1] | c17nc2ccc8cc2s1.c15cccc9c1.C4(C)=O.CO5.C69.N67.N48 |
22121 | CCOc1ccc2ccccc2c1CNc1nnnn1CC | [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][C][=N][N][=N][N][Ring1][Branch1][C][C] | c14ccc2ccccc2c18.c16nnnn17.CC3.O34.C58.N56.C7C |
22122 | CCn1nnnc1NCc1c(OC)ccc2ccccc12 | [C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c17c3ccc2ccccc12.n16nnnc15.CC6.N45.C47.O3C |
22123 | CCOc1ccc2ccccc2c1CNc1nnnn1C | [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][C][=N][N][=N][N][Ring1][Branch1][C] | c14ccc2ccccc2c17.c16nnnn1C.CC3.O34.C57.N56 |
22124 | CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
22127 | Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c17nc2nc(C)cc(C)n2n1.Cc1ccc6cc1.C4(=O)C5C.N46.S57 |
22128 | CC(C)OC(=O)c1ccc(-c2ccc(CO)o2)cc1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=N] | c15ccc7cc1.c17ccc6o1.CC4C.C35=O.O34.C6O |
22129 | O=C(Nc1ccc(-n2cnnn2)cc1)c1ccccc1Cl | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccc6cc1.c15ccccc1Cl.n16cnnn1.O=C35.N34 |
22130 | Fc1ccccc1-c1nnn(Cc2ccc3c(c2)OCO3)n1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=Ring1][#C] | c15ccc2c(c1)OCO2.Fc1ccccc16.c16nnn4n1.C45 |
22131 | Cc1csc(NC(=O)COc2ccc3ccccc3c2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c16ccc2ccccc2c1.Cc1csc7n1.C4(=O)C5.N47.O56 |
22132 | Cc1cccc(C)c1OCC(=O)Nc1cccnc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cccc(C)c14.c15cccnc1.C3C2=O.O34.N25 |
22133 | Cc1cccc(C)c1OCC(=O)Nc1ccccn1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cccc(C)c14.c15ccccn1.C3C2=O.O34.N25 |
22134 | CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OCC2C | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][P][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Ring1][N][=O][O][C][C][Ring1][=C][C] | c16cn2c3c(c(F)c(F)cc3c1=O)OCC2C.C46=O.CC5.O45 |
22135 | CCOC(=O)c1c(OC(C)=O)c2ccccc2[nH]c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][=C][=O] | c17c6c2ccccc2[nH]c1=O.C37=O.C4(C)=O.CC5.O35.O46 |
22136 | CCOC(=O)c1c(Cl)c2ccccc2n(CC)c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][Ring1][=N][=O] | c15c(Cl)c2ccccc2n6c1=O.C35=O.CC4.O34.C6C |
22137 | CC(C)(C)NC(=O)Cn1nnc(-c2ccccc2Cl)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N] | c16ccccc1Cl.n15nnc6n1.CC4(C)C.C3(=O)C5.N34 |
22138 | COC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][C] | c15ccc7cc1.n16nnc8n1.c18ccccc1.C45=O.CO4.C67 |
22140 | CCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2] | n16cnc2ccccc2c1=O.c17nnc5s1.C4(=O)C6.CC7.N45 |
22141 | O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1O | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | N15C(=O)c2ccccc2S1(=O)=O.c14ccccc1O.O=C3CC5.N34 |
22142 | O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][C][C][C][C][Ring1][Branch1] | N15C(=O)c2ccccc2S1(=O)=O.C14CCCC1.O=C3C5.N34 |
22143 | O=S1(=O)N=C(N(CCO)c2ccc(Cl)cc2)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch2][Ring1][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | O=S1(=O)N=C(N34)c2ccccc21.c14ccc(Cl)cc1.C3CO |
22144 | O=S1(=O)N=C(Nc2cccc3c(O)cccc23)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O=S1(=O)N=C(N4)c2ccccc21.c14cccc2c(O)cccc12 |
22146 | Cc1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17ccccc1F.C4C3=O.S5(C)(=O)=O.N456.N37 |
22147 | COc1ccccc1Nc1ncc(F)c(N2CCOCC2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N] | c14ncc(F)c5n1.c13ccccc16.N15CCOCC1.CO3.N46 |
22148 | CN(c1ccccc1C(=O)Nc1ccc(F)cc1F)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(F)cc1F.c14ccccc16.S3(C)(=O)=O.CN34.C26=O.N25 |
22149 | CN(c1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O | [C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc16.c17ccco1.S4(C)(=O)=O.CN45.C26=O.N23.C37 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.