ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
37041 | CC(=O)Nc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccc(Cl)cc1.C5C4=O.CC3=O.N37.O56.N48 |
37044 | COC(=O)c1sc(Sc2ccccc2)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][C] | c14sc5nc1C.c16ccccc1.C34=O.CO3.S56 |
37045 | O=S(=O)(c1cccc2ccccc12)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=S3(=O)c1cccc2ccccc12.N13CCOCC1 |
37047 | CC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P] | c14cccc(S3(=O)=O)c1.N13CC(C)OC(C)C1.CC4=O |
37048 | CC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c14cccc(S3(=O)=O)c1.N13CCCCC1.CC4=O |
37049 | CC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] | c14cccc(S3(=O)=O)c1.N13CCC(C)CC1.CC4=O |
37050 | COc1c(Cl)cc(Cl)cc1CNn1nnnc1N | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][N][N][N][=N][N][=C][Ring1][Branch1][N] | c12c3cc(Cl)cc1Cl.C3Nn1nnnc1N.CO2 |
37051 | Cc1cc(C)n2cc(CNc3cccc(C(F)(F)F)c3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2cc6nc2n1.c15cccc7c1.C7(F)(F)F.C46.N45 |
37052 | Cc1cc(NCc2ccc(O)c3ncccc23)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | c16ccc(O)c2ncccc12.Cc1cc5no1.N45.C46 |
37053 | O=C(NC(c1ccccc1)c1ccccn1)c1ccco1 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1.c15ccccn1.c14ccco1.O=C24.C356.N23 |
37054 | c1cnc2c(OCc3cn4ccccc4n3)cccc2c1 | [C][=C][N][=C][C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1cnc2c6cccc2c1.c17cn2ccccc2n1.O56.C57 |
37057 | Cc1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][C] | Cc1cccc5c1.c16ccccc1.S4(C)(=O)=O.N345.C36 |
37058 | CCC(=O)N(Cc1ccccc1)c1ccc(C)cc1 | [C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccc(C)cc1.c15ccccc1.CCC2=O.N234.C35 |
37060 | CN(C)C(=O)COc1ccc(Cl)cc1Br | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c14ccc(Cl)cc1Br.C2(=O)C3.CN2C.O34 |
37061 | CCNC(=O)COc1ccc(Br)cc1Cl | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.C2(=O)C3.CC5.N25.O34 |
37062 | CN(C)C(=O)COc1ccc(Br)cc1Cl | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.C2(=O)C3.CN2C.O34 |
37063 | CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCOCC1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Cl)cc1.CC3(C)C2=O.N12CCOCC1.O34 |
37064 | CC(C)NC(=O)COc1ccc(Cl)cc1Br | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c14ccc(Cl)cc1Br.C2(=O)C3.CC5C.N25.O34 |
37065 | CNC(=O)COc1ccc(Cl)cc1Br | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c14ccc(Cl)cc1Br.C2(=O)C3.CN2.O34 |
37066 | CCNC(=O)COc1ccc(Cl)cc1Br | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c14ccc(Cl)cc1Br.C2(=O)C3.CC5.N25.O34 |
37067 | NC(=O)COc1ccc(Cl)cc1Br | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c13ccc(Cl)cc1Br.NC(=O)C2.O23 |
37068 | O=C(COc1ccc(Cl)cc1Br)Nc1ccncc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1Br.c15ccncc1.O=C2C3.O34.N25 |
37069 | O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)c1ccc(Cl)cc1.N12CCCCC1 |
37071 | COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | S5(=O)(=O)c1ccc(Cl)cc1.c13ccc6cc14.CO3.N56.O4C |
37072 | O=S(=O)(NCc1ccccn1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Cl)cc1.c14ccccn1.N23.C24 |
37074 | Nc1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccccc1 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ccc2c(c1)nc4n23.c15ccccc1.C4(F)(F)F.C35 |
37076 | CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(C)cc1 | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccc(C)cc1.c15[nH]cnc16.C25=O.C36=O.CN2.N34 |
37077 | CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14ccccc1C.c15[nH]cnc16.C25=O.C36=O.CN2.N34 |
37078 | CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c15[nH]cnc16.C25=O.C36=O.CN2.N34 |
37079 | CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15[nH]cnc16.C25=O.C36=O.CN2.N34 |
37080 | Cc1ccc(S(=O)(=O)N(C)CCCc2nc3ccccc3[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S5(=O)=O)cc1.c16nc2ccccc2[nH]1.C4CC6.N45C |
37081 | Cc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1C | [C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C] | Cc1nc2cc5ccc2n1C.c16ccccc1Cl.C46=O.N45 |
37082 | CC(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#Branch2][C] | c14ccc2c(c1)nc5n2C.C5(F)(F)F.CC3=O.N34 |
37083 | Cc1nc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][O][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][=C][S][Ring2][Ring1][Branch1] | c17ccc5cc1.c16ccc(F)cc1.Cc1nc7cs1.C46=O.N45 |
37087 | Cc1ccc(OCC(=O)N(C)C)c(Br)c1 | [C][C][=C][C][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][=C] | Cc1ccc4c(Br)c1.C3C2=O.N2(C)C.O34 |
37088 | COc1ccccc1OCC(=O)N(C)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.C3C2=O.N26C.CO4.O35 |
37090 | COc1ccccc1OCC(=O)N(C)Cc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c17ccccc1.C3C2=O.N26C.CO4.O35.C67 |
37091 | COc1ccccc1OCC(=O)Nc1ccccc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c14ccccc15.c16ccccc1C.C3C2=O.CO4.O35.N26 |
37092 | COc1ccccc1OCC(=O)Nc1cccc(C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccccc15.c16cccc(C)c1.C3C2=O.CO4.O35.N26 |
37093 | Cc1cccc(OCC(=O)N(C(C)C)C(C)C)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring1][P][C] | Cc1cccc4c1C.C3C2=O.N256.C5(C)C.C6(C)C.O34 |
37094 | Cc1cc(OCC(=O)N(C)C)ccc1Br | [C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][=N][Br] | Cc1cc4ccc1Br.C3C2=O.N2(C)C.O34 |
37095 | CCN(CC)C(=O)COc1ccc(Br)c(C)c1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(Br)c(C)c1.C2(=O)C3.N256.CC5.C6C.O34 |
37096 | Cc1cc(OCC(=O)NC(C)C)ccc1Br | [C][C][=C][C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Br] | Cc1cc4ccc1Br.C3C2=O.C5(C)C.O34.N25 |
37097 | CCC(C)NC(=O)COc1ccc(Br)c(C)c1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(Br)c(C)c1.CCC5C.C2(=O)C3.N25.O34 |
37098 | CCC(C)NC(=O)COc1ccc(C)cc1Br | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | c14ccc(C)cc1Br.CCC5C.C2(=O)C3.N25.O34 |
37099 | Cc1ccc(OCC(=O)NC(C)C)c(Br)c1 | [C][C][=C][C][=C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][#C] | Cc1ccc4c(Br)c1.C3C2=O.C5(C)C.O34.N25 |
37100 | Cc1ccc(OCC(=O)NCC(C)C)c(Br)c1 | [C][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][S] | Cc1ccc4c(Br)c1.C3C2=O.C5C(C)C.O34.N25 |
37101 | Cc1ccc(OCC(=O)NCc2cccnc2)c(Br)c1 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(Br)c1.c17cccnc1.C4C3=O.O45.N36.C67 |
37102 | CNC(=O)COc1ccc(C)cc1Br | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | c14ccc(C)cc1Br.C2(=O)C3.CN2.O34 |
37103 | CCNC(=O)COc1ccc(C)cc1Br | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | c14ccc(C)cc1Br.C2(=O)C3.CC5.N25.O34 |
37105 | NC(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc5cc1.c17ccccc1.C3(=O)C4.NC6=O.N35.S47 |
37107 | NC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P] | c16cc(Cl)ccc1Cl.c15ccc4cc1.NC5=O.C36=O.N34 |
37109 | O=C(CSc1ccccc1)Nc1ccc(F)cc1F | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c15ccccc1.O=C2C3.S35.N24 |
37110 | COc1ccc(NC(=O)CSc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc6cc1.c17ccccc1.C3(=O)C5.CO4.N36.S57 |
37113 | CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16nnn8n1.C37=O.CC4.O45.N36.C8C |
37115 | COC(=O)C1CCCN1C(=O)COc1ccc(-c2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc8cc1.C17CCCN14.c18ccccc1.C4(=O)C5.C37=O.CO3.O56 |
37116 | CCOc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c17ccc2oc(=O)ccc2c1.c16cccc8c1.C48=O.CC5.O56.N47 |
37117 | CCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | [C][C][N][N][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | n15nnc4n1.c16ccccc1.c17ccccc1.C3(=O)C67.CC5.N34 |
37118 | CCn1nnc(NC(=O)c2cccc(OC(C)C)c2)n1 | [C][C][N][N][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c17cccc5c1.n18nnc6n1.C37=O.C4(C)C.CC8.N36.O45 |
37119 | O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1F | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc2oc(=O)ccc2c1.c15ccccc1F.O=C35.N34 |
37120 | CCn1nnc(NC(=O)c2ccc(OC(C)C)cc2)n1 | [C][C][N][N][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c17ccc5cc1.n18nnc6n1.C37=O.C4(C)C.CC8.N36.O45 |
37121 | CCn1nnc(NC(=O)Cc2ccc(Cl)cc2)n1 | [C][C][N][N][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S] | c16ccc(Cl)cc1.n15nnc4n1.C3(=O)C6.CC5.N34 |
37122 | CCOc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc2oc(=O)ccc2c1.c16ccc8cc1.C48=O.CC5.O56.N47 |
37123 | CC(=O)Nc1ccc(NC(=O)COc2ccccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c16ccccc1C.C4(=O)C5.CC3=O.N37.N48.O56 |
37124 | CCCn1nnnc1NC(=O)c1cccc(Cl)c1 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.n15nnnc13.CCC5.C24=O.N23 |
37125 | COc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc2oc(=O)ccc2c1.c15ccc7cc1.C47=O.CO5.N46 |
37126 | CCN(CC)C(=O)Cn1cc(C(=O)C2CC2)c2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | n18cc7c2ccccc21.C3(=O)C8.N345.C67=O.C16CC1.CC4.C5C |
37127 | NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n15cc4c2ccccc21.c13cccs1.NC(=O)C5.C34=O |
37128 | CC1=NC(C)=C(C(N)=O)C(c2ccc(C)o2)C1C(N)=O | [C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][S][C][Branch1][C][N][=O] | CC1=NC(C)=C(C(N)=O)C4C13.c14ccc(C)o1.C3(N)=O |
37130 | O=C(c1cn(CC(=O)N2CCCCC2)c2ccccc12)C1CC1 | [O][=C][Branch2][Ring1][=C][C][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cn6c2ccccc12.N13CCCCC1.C6C3=O.O=C45.C14CC1 |
37133 | Cc1ccn(C(=O)COc2ccc(Br)cc2C)n1 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][=Ring1][P] | Cc1ccn(C(=O)C3)n1.c14ccc(Br)cc1C.O34 |
37134 | CCC(=O)Nc1cc(C(=O)OCC(=O)C(C)(C)C)ccc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][S][C] | c15cc6ccc1C.C4C(=O)C(C)(C)C.CCC3=O.C26=O.N35.O24 |
37137 | CCCn1nnc(NC(=O)c2cc(C)cc(C)c2)n1 | [C][C][C][N][N][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][S] | c15cc(C)cc(C)c1.n16nnc4n1.CCC6.C35=O.N34 |
37138 | COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | C17Sc2ncnn2C1=O.c15ccc6cc1.C4(=O)C7.CO5.N46 |
37139 | CC(=O)Nc1ccccc1NC(=O)c1cccc(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccccc15.c16cccc(C)c1.CC2=O.C36=O.N24.N35 |
37141 | Cc1nc(-c2ccc(NC(=O)c3ccccc3F)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c17ccc5cc1.c16ccccc1F.Cc1nc7cs1.C46=O.N45 |
37144 | O=C(Nc1ncccn1)c1cc(Cl)ccc1Cl | [O][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.c13ncccn1.O=C24.N23 |
37145 | CC(Oc1cccc(Cl)c1)C(=O)NC(C)(C)C | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c14cccc(Cl)c1.CC3C2=O.C5(C)(C)C.O34.N25 |
37146 | CC(C)CNC(=O)C(C)Oc1cccc(Cl)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.C2(=O)C3C.CC(C)C5.N25.O34 |
37147 | CC(Oc1cccc(Cl)c1)C(=O)Nc1cccnc1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c15cccnc1.CC3C2=O.O34.N25 |
37148 | CC(Oc1cccc(Cl)c1)C(=O)Nc1ccncc1 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c15ccncc1.CC3C2=O.O34.N25 |
37149 | CCC(Oc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.CCC4C3=O.c15ccccc1.O45.N36 |
37150 | CCC(Oc1ccccc1)C(=O)NCc1ccccc1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC3C2=O.c14ccccc1.c16ccccc1.O34.N25.C56 |
37151 | CCC(Oc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc6cc1.CCC3C2=O.c14ccccc1.C6(N)=O.O34.N25 |
37152 | Cc1cc(C)nc(NC(=O)COc2ccccc2C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccccc1C.C3(=O)C4.N36.O45 |
37153 | COc1cc(OC)cc(C(=O)Nc2nc(C)cc(C)n2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c14cc5cc7c1.c16nc(C)cc(C)n1.C37=O.CO4.O5C.N36 |
37154 | COc1ccccc1C(=O)Nc1nc(C)cc(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14nc(C)cc(C)n1.c13ccccc15.C25=O.CO3.N24 |
37156 | COc1ccc(OCC(=O)Nc2nc(C)cc(C)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17nc(C)cc(C)n1.c15ccc6cc1.C4C3=O.CO5.O46.N37 |
37157 | Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(N)=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c16ccccc17.C4C3=O.C7(N)=O.O45.N36 |
37158 | COc1ccccc1OCC(=O)N1CCCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc15.N12CCCCCC1.C3C2=O.CO4.O35 |
37162 | COc1ccccc1OCC(=O)Nc1cc(C)cc(C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c16cc(C)cc(C)c1.c14ccccc15.C3C2=O.CO4.O35.N26 |
37163 | CCOc1ccc(NC(=O)COc2ccccc2OC)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c17ccccc18.C3(=O)C5.CC4.O46.N39.O57.O8C |
37165 | COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][O][C] | c14ccc7cc15.c16ccc(F)cc1F.C37=O.CO4.N36.O5C |
37168 | O=C(COc1ccc(Cl)cc1Br)N1CCCC1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][N][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)cc1Br.N12CCCC1.O=C2C3.O34 |
37169 | Cc1cc(OCC(=O)N2CCOCC2)ccc1Cl | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | Cc1cc5ccc1Cl.N13CCOCC1.C4C3=O.O45 |
37170 | NC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1Cl.c17ccc6cc1.C3(=O)C4.NC7=O.N36.O45 |
37172 | Cc1cc(OCC(=O)NC(C)(C)C)ccc1Br | [C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][Br] | Cc1cc4ccc1Br.C3C2=O.C5(C)(C)C.O34.N25 |
37173 | Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc5cc1Cl.c14ccccc16.C35=O.C6(N)=O.N34 |
37175 | Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S6(=O)=O)cc1.c17ccccc1.C4C3=O.N46C.N35.C57 |
37176 | O=c1c2c([nH]c3ccc(Br)cc13)CCCCC2 | [O][=C][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][C][C][C][C][C][Ring1][#C] | O=c1c2c([nH]c3ccc(Br)cc13)CCCCC2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.