ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
42960 | Cc1ccc(S(=O)(=O)NC(=O)N2CCc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S6(=O)=O)cc1.N15CCc2ccccc21.C45=O.N46 |
42961 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccnc1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc3cc1.c15cccnc1.O3C(F)(F)F.O=C25.N24 |
42963 | CCCC(C)NC(=O)Cc1ccc(OC)c(OC)c1 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.CCCC5C.C2(=O)C6.N25.O3C.O4C |
42964 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccc4cc1.O4C(F)(F)F.O=C36.N35 |
42965 | Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)o1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Ring2] | N14CCC6CC1.Cc1ccc5o1.c17ccccc1.C45=O.C67 |
42966 | CCc1ccc(OCC(=O)Nc2cc(C)ccn2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16cc(C)ccn1.C4C3=O.CC7.O45.N36 |
42967 | CCC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S] | c15cccc6c1.c17ccccc1F.CCC3=O.C47=O.N35.N46 |
42968 | Cc1cc(C)cc(OCC(=O)Nc2ccccn2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1cc5cc(C)c1.c16ccccn1.C4C3=O.O45.N36 |
42969 | Cc1cccc(C)c1N(CC(=O)NCc1ccccc1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c16.c17ccccc1.C3C2=O.S5(C)(=O)=O.N356.N24.C47 |
42970 | COc1ccccc1C(O)c1nccn1Cc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc15.c14nccn13.c16ccccc1.C45O.CO2.C36 |
42974 | Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)C3CC3)cc2c1 | [C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]c(=O)c9cc2c1.c18ccco1.N456.C47=O.C17CC1.C59.C68 |
42975 | C=CCn1c(SCc2cccnc2)nnc1-c1ccncc1 | [C][=C][C][N][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | n14c6nnc17.c15cccnc1.c17ccncc1.C=CC4.S36.C35 |
42976 | Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 | [N][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Nc1nc4nc5n1.C2C(F)(F)F.C3C(F)(F)F.O24.O35 |
42977 | CNc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 | [C][N][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | c16nc4nc5n1.C2C(F)(F)F.C3C(F)(F)F.CN6.O24.O35 |
42978 | O=c1[nH]cc(COCC(F)(F)C(F)F)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch1][S][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][=Branch1][C][=O][NH1][Ring1][S] | O=c1[nH]cc4c(=O)[nH]1.C3C(F)(F)C(F)F.C24.O23 |
42979 | O=C(Nc1ccc(Br)cn1)c1cccc(F)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13ccc(Br)cn1.c14cccc(F)c1.O=C24.N23 |
42980 | NS(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc6cc1.C15CCCCC1.C35=O.C46.N34 |
42981 | CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N] | CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1 |
42982 | CN1C(=O)NC2C1N(S(C)(=O)=O)CCN2S(C)(=O)=O | [C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | CN1C(=O)NC2C1N3CCN24.S3(C)(=O)=O.S4(C)(=O)=O |
42983 | CC(=O)Nc1ccc(Sc2ccc(NC(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][P] | c15ccc7cc1.c18ccc6cc1.CC3=O.C4(C)=O.N35.S78.N46 |
42984 | O=C(c1ccccc1C(=O)N1CCOCC1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc15.N13CCOCC1.N12CCOCC1.O=C24.C35=O |
42985 | O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc6cc1.c16ccccc1.N14CCOCC1.O=C34.O35 |
42986 | COc1ccc(CC(=O)Nc2cccc(C)c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16cccc(C)c1C.C7C3=O.CO4.N36.O5C |
42987 | COc1ccc(Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c15cc7nc(C)n1.c14ccc6cc1.n17nc(C)cc1C.CO4.N56 |
42988 | CCN(Cc1ccccc1)C(=O)c1ccccc1C | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc1C.c16ccccc1.N234.C25=O.CC3.C46 |
42989 | CCN(Cc1ccccc1)C(=O)c1ccccc1Cl | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.c16ccccc1.N234.C25=O.CC3.C46 |
42991 | Cc1nc(N)nc(OCC(F)(F)C(F)F)c1Br | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][=C][Ring1][#C][Br] | Cc1nc(N)nc3c1Br.C2C(F)(F)C(F)F.O23 |
42992 | CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O | [C][C][C][=C][Branch1][C][O][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][P][=O] | c15c(O)nc6[nH]c1=O.c14ccccc1.C3C4=O.CC5.S36 |
42994 | CS(=O)(=O)N1CCN(S(C)(=O)=O)C2OCCOC21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][O][C][C][O][C][Ring1][=Branch1][Ring1][=C] | N13CCN4C2OCCOC21.CS3(=O)=O.S4(C)(=O)=O |
42995 | CC1COC2C(O1)N(S(C)(=O)=O)CCN2S(C)(=O)=O | [C][C][C][O][C][C][Branch1][Ring2][O][Ring1][=Branch1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1COC2C(O1)N3CCN24.S3(C)(=O)=O.S4(C)(=O)=O |
42996 | CC1OC2C(OC1C)N(S(C)(=O)=O)CCN2S(C)(=O)=O | [C][C][O][C][C][Branch1][=Branch1][O][C][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1OC2C(OC1C)N3CCN24.S3(C)(=O)=O.S4(C)(=O)=O |
42997 | O=C(Nc1ccccc1)C1(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C15(S(=O)(=O)c2ccccc2)CC1.c14ccccc1.O=C35.N34 |
42998 | Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Cl)cn1 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Cc1[nH]c(=O)[nH]c(=O)c1S2(=O)=O.c13ccc(Cl)cn1.N23 |
42999 | CNc1nc(N)nc(OC(C(F)(F)F)C(F)(F)F)n1 | [C][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P] | C2(C(F)(F)F)C(F)(F)F.c14nc3nc(N)n1.CN4.O23 |
43001 | COc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c13ccc(S(=O)(=O)c2ccc(O)cc2)cc1.CO3 |
43003 | COC(=O)c1ccc(Oc2ccc(OC(C)=O)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][P] | c18ccc5cc1.c16ccc7cc1.C38=O.C4(C)=O.CO3.O56.O47 |
43005 | O=C(NCc1ccccc1)C1CC=CCC1C(=O)OCC1CCCO1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1] | C16CC=CCC17.c19ccccc1.C18CCCO1.O=C36.C27=O.N35.C59.O24.C48 |
43006 | NC(=O)COc1cc(Cl)c(Cl)cc1Cl | [N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c13cc(Cl)c(Cl)cc1Cl.NC(=O)C2.O23 |
43007 | CCC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F | [C][C][C][=Branch1][C][=O][N][C][Branch1][N][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C34(C(F)(F)F)C(F)(F)F.c15cc(C)on1.CCC2=O.N23.N45 |
43009 | COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1N | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Ring1][=N][N] | c16[nH]c2cc4cc5c2c1N.C36=O.CO3.O4C.O5C |
43010 | COc1ccccc1Cn1nnc(C(=O)Nc2ccccc2)c1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N] | c14ccccc18.n17nnc6c1N.c15ccccc1.C36=O.CO4.C78.N35 |
43011 | Cc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1cc3nc4n1.n14nc(C)cc1C.N13CCOCC1 |
43013 | COc1ccccc1-n1ccc(=O)c2c1CC(C)(C)CC2=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O] | n14ccc(=O)c2c1CC(C)(C)CC2=O.c13ccccc14.CO3 |
43014 | CCN(c1ccccc1)c1nc2nonc2nc1NC(C)C | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][Branch1][C][C][C] | c15nc2nonc2nc16.c17ccccc1.N357.C4(C)C.CC3.N46 |
43015 | CC(=O)Oc1cc2c(C(=O)N3CCCC3)c(C)oc2c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][O][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c16cc2c7c(C)oc2c2ccccc12.N15CCCC1.CC4=O.C57=O.O46 |
43019 | COc1ccc(C(=O)Nc2cc(C)c(C)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc6cc1.c15cc(C)c(C)s1.C36=O.CO4.N35 |
43022 | CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | C15C(=O)NCCN13.c14ccc6cc1.c16ccccc1.C34=O.CC5 |
43023 | COc1ccc(-c2nc(C)ncc2-c2csc(C)n2)c(O)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O][C] | c13ccc5c(O)c14.c15nc(C)ncc16.c16csc(C)n1.CO3.O4C |
43024 | C=CCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3 | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][S][C][=Ring1][Branch1][Ring1][N][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] | n14c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3.C=CC4 |
43025 | CCCn1nc(NC(=O)CC)c2cc3cccc(C)c3nc21 | [C][C][C][N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring1] | n16nc5c2cc3cccc(C)c3nc21.C4(=O)CC.CCC6.N45 |
43026 | COC(=O)CCC(=O)c1ccc(NC(C)=O)s1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2] | C2(=O)CCC5=O.c15ccc4s1.C3(C)=O.CO2.N34 |
43027 | Cc1cccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc12 | [C][C][=C][C][=C][C][=C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][N][Branch1][C][C][C][=Ring1][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2cc3c6nn(C)c3nc12.c17ccco1.C57=O.N56 |
43028 | Cc1ccc(C(=O)Nc2nnc(-c3cccnc3)s2)cc1 | [C][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] | Cc1ccc6cc1.c15nnc7s1.c17cccnc1.C46=O.N45 |
43029 | CC(CCc1ccco1)NC(=O)N1CCOCC1 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N13CCOCC1.CC4CC5.c15ccco1.C23=O.N24 |
43030 | CC(=O)Nc1ccc(S(=O)(=O)N2CCC(=O)C2)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][=Branch1][C][=O][C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc(S4(=O)=O)cc1.N14CCC(=O)C1.CC3=O.N35 |
43031 | COC(=O)Cc1cc(=O)oc2c(C)c(OC)ccc12 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=C][Ring1][=Branch2] | c15cc(=O)oc2c(C)c4ccc12.C3(=O)C5.CO3.O4C |
43032 | CCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][S][Ring1][P] | c18cc4c5c6c1.c17nnc8s1.CCC3=O.N37.O4C.O5C.O6C |
43033 | CCCC(=O)Nc1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][S][Ring1][P] | c18cc4c5c6c1.c17nnc8s1.CCCC3=O.N37.O4C.O5C.O6C |
43035 | COc1cccc(C(=O)CSc2nnnn2C2CCCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c13cccc5c1.c17nnnn16.C16CCCC1.C5(=O)C4.CO3.S47 |
43036 | O=C(CSc1nnnn1C1CCCC1)NC1CCCC1 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] | c16nnnn15.C15CCCC1.C14CCCC1.O=C2C3.S36.N24 |
43037 | O=C(CSc1nnnn1C1CCCC1)N1CCCCC1 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15nnnn14.N12CCCCC1.C14CCCC1.O=C2C3.S35 |
43038 | O=C(CSc1nnnn1C1CCCC1)N1CCCc2ccccc21 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c16nnnn15.C15CCCC1.O=C3C4.S46 |
43039 | COc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14cccc6c1.c18nnnn17.C17CCCC1.C3(=O)C5.CO4.N36.S58 |
43040 | O=C(CSc1nnnn1C1CCCC1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c17nnnn16.C16CCCC1.O=C3C4.S47.N35 |
43041 | O=C(CSc1nnnn1C1CCCC1)NCc1ccco1 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17nnnn16.C16CCCC1.c15ccco1.O=C2C4.S47.N23.C35 |
43042 | COc1ccccc1NC(=O)CSc1nnnn1C1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c13ccccc15.c17nnnn16.C16CCCC1.C2(=O)C4.CO3.N25.S47 |
43043 | O=C(CSc1nnnn1C1CCCC1)Nc1ccc(F)cc1 | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c16nnnn15.C15CCCC1.O=C2C3.S36.N24 |
43045 | O=C(CSc1nnnn1Cc1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnnn14.c15ccccc1.c13ccccc1.O=C3C2.S26.C45 |
43046 | COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc5cc1.c18nnnn16.c17ccccc1.C5(=O)C4.CO3.S48.C67 |
43047 | O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.c17nnnn15.c16ccccc1.O=C2C3.S37.C56.N24 |
43048 | CC(C)N(C(=O)CSc1nnnn1Cc1ccccc1)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c18nnnn16.c17ccccc1.C2(=O)C5.CC3C.N234.C4(C)C.S58.C67 |
43049 | c1ccc(Nc2nnc(-c3cnccn3)s2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][C] | c1ccc5cc1.c14nnc6s1.c16cnccn1.N45 |
43050 | CNc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O | [C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][N][Ring1][#Branch2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | c13nc2c(=O)[nH]cnc2n15.C15OC4C(O)C1O.CN3.C4O |
43052 | NC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N | [N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=C][Ring1][S][N] | c14nn5nc1N.c15ccc3cc1.O3C(F)(F)F.NC4=O |
43054 | Cc1nc(C)n(C(Oc2ccc(Cl)cc2)C(=O)C(C)(C)C)n1 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] | C35C(=O)C(C)(C)C.Cc1nc(C)n5n1.c14ccc(Cl)cc1.O34 |
43056 | CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21 | [C][C][N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][=Branch1] | n17nc5c2cc3ccc(C)cc3nc21.c16ccco1.C46=O.CC7.N45 |
43058 | Cn1c(C(C#N)C(=O)c2cccs2)nc2ccccc21 | [C][N][C][Branch1][P][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c4nc2ccccc21.C4(C#N)C3=O.c13cccs1 |
43059 | Cc1cc(C)nc(Nc2nc(-c3cccnc3)n[nH]2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.c15nc6n[nH]1.c16cccnc1.N45 |
43060 | CNc1nc(C2(c3ccc(OC)c(OC)c3)CCOCC2)cs1 | [C][N][C][=N][C][Branch2][Ring1][O][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][O][C][C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c18ccc4c5c1.C178CCOCC1.c16nc7cs1.CN6.O4C.O5C |
43061 | CCn1nc(NC(=O)COC)c2cc3ccc(C)cc3nc21 | [C][C][N][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring2] | n17nc6c2cc3ccc(C)cc3nc21.C4(=O)C5.CC7.N46.O5C |
43062 | CCCc1nnc(NC(=O)CCC(=O)NC2CCCC2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][C] | C3(=O)CCC4=O.c17nnc5s1.C16CCCC1.CCC7.N35.N46 |
43063 | O=C(c1ccc(F)cc1)c1c[nH]nc1-c1ccccc1O | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c12ccc(F)cc1.c14ccccc1O.c13c[nH]nc14.O=C23 |
43064 | COc1ccc(C2=Nc3ncnn3C(c3ccccc3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c14ccc(C2=Nc3ncnn3C(c3ccccc3)C2)cc1.CO4 |
43065 | COc1ccccc1C1CC(c2ccccc2)=Nc2ncnn21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C] | c13ccccc1C1CC(c2ccccc2)=Nc2ncnn21.CO3 |
43066 | COc1cccc(C2=Nc3ncnn3C(c3cccc(OC)c3)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c14cccc(C2=Nc3ncnn3C(c3cccc5c3)C2)c1.CO4.O5C |
43067 | Fc1ccc(C2CC(c3ccccc3)=Nc3ncnn32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Fc1ccc(C2CC(c3ccccc3)=Nc3ncnn32)cc1 |
43068 | CC(=O)OC1N=C(c2ccccc2)c2ccccc2N=C1O | [C][C][=Branch1][C][=O][O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][O] | C14N=C(c2ccccc2)c2ccccc2N=C1O.CC3=O.O34 |
43069 | Nc1nc(NC(=O)c2ccccc2)nn1-c1ccccc1 | [N][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nc4nn16.c15ccccc1.c16ccccc1.C35=O.N34 |
43070 | Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][P] | c16ccc(Cl)c(Cl)c1.Cc1nnc5s1.C34=O.N35.N46 |
43071 | COc1ccc(Nc2nc3nonc3nc2OC)cc1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][O][C][C][=C][Ring2][Ring1][C] | c16nc2nonc2nc14.c15ccc7cc1.CO5.N67.O4C |
43072 | Cn1ncc2nnn(-c3cccc(C(F)(F)F)c3)c(=O)c21 | [C][N][N][=C][C][N][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2nnn5c(=O)c21.c15cccc4c1.C4(F)(F)F |
43073 | CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21 | [C][C][C][N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][C] | n16nc5c2cc3cccc(C)c3nc21.CCC6.C4(C)=O.N45 |
43074 | CCC(=O)Nc1nn(CC)c2nc3cc(C)ccc3cc12 | [C][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][O] | c15nn6c2nc3cc(C)ccc3cc12.CCC4=O.N45.C6C |
43075 | CCCc1nc2sc3c(c2c(=O)n1N)CC(C)OC3 | [C][C][C][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][C][Branch1][C][C][O][C][Ring1][N] | c14nc2sc3c(c2c(=O)n1N)CC(C)OC3.CCC4 |
43076 | CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 | [C][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][Ring1][O] | c15nn(C)c2nc3c(C)cccc3cc12.CCC4=O.N45 |
43077 | CC(=O)C(C)c1nc(N)nc(Nc2ccccc2)n1 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c15nc3nc(N)n1.c14ccccc1.CC(=O)C5C.N34 |
43078 | O=C(Nc1ncccc1O)c1c(O)n2c3c(cccc3c1=O)CC2 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring1][O] | c16c(O)n2c3c(cccc3c1=O)CC2.c15ncccc1O.O=C46.N45 |
43079 | CC(C)c1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2 | [C][C][Branch1][C][C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][C][N][C][=N][C][=Ring1][Branch2][C][=Ring1][O][C][=C][Ring1][#C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c14nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2.CC4C |
43080 | Cc1ccc(NC(=O)CCC(=O)Nc2nnc(C(C)C)s2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc6cc1C.C3(=O)CCC4=O.c15nnc7s1.C7(C)C.N36.N45 |
43081 | CCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc21 | [C][C][N][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Ring2][Ring1][Ring2] | n17nc6c2cc3cccc(C)c3nc21.C4(=O)C5.CC7.N46.O5C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.