ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
48925 | CC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2ccc6cc21.S5(=O)(=O)c1ccc(C)cc1.CC4=O.N56 |
48926 | CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCCC3)c2C1 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch1] | N14CCc2nc6nc5c2C1.c16ccccn1.N15CCCC1.CC4=O |
48927 | COc1cc(C2OC(=O)c3c2ccc(OC)c3OC)ccc1O | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][=C][Ring2][Ring1][Ring2][O] | c14cc(C2OC(=O)c3c2ccc5c36)ccc1O.CO4.O5C.O6C |
48928 | CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCCCC3)c2C1 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | N14CCc2nc6nc5c2C1.c16ccccn1.N15CCCCC1.CC4=O |
48929 | O=C(CCCc1c[nH]c2ccccc12)N1CCCCC1 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14c[nH]c2ccccc12.O=C3CCC4.N13CCCCC1 |
48933 | C=CCN1CCN(c2ccc3c(c2)CCN3S(C)(=O)=O)C1=O | [C][=C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring2][Ring1][C][=O] | c16ccc2c(c1)CCN24.N15CCN6C1=O.S4(C)(=O)=O.C=CC5 |
48934 | CS(=O)(=O)N1CCc2cc(N3CCN(CC4CC4)C3=O)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N15CCc2cc8ccc21.N18CCN6C1=O.CS5(=O)=O.C17CC1.C67 |
48935 | Cc1ccc(C(=O)Nc2ccc(Br)cn2)cc1 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | Cc1ccc5cc1.c14ccc(Br)cn1.C35=O.N34 |
48936 | Cc1ccnc(NC(=O)c2ccccc2Br)c1 | [C][C][=C][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][S] | Cc1ccnc4c1.c15ccccc1Br.C35=O.N34 |
48937 | Cc1ccc(C)c(NS(=O)(=O)c2ccccc2N)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccccc1N.Cc1ccc(C)c4c1.N34 |
48938 | O=C(Nc1cccnc1)c1cncc(Br)c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.c13cccnc1.O=C24.N23 |
48939 | O=C1NCCCC1C(=O)NCCc1c[nH]c2ccc(O)cc12 | [O][=C][N][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c16c[nH]c2ccc(O)cc12.O=C1NCCCC15.C35=O.C4C6.N34 |
48940 | Cc1cccc(NCC(O)C(O)CNc2cccc(C)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][Branch1][C][O][C][Branch1][C][O][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.C3C(O)C(O)C4.c16cccc(C)c1.N35.N46 |
48944 | Cc1ccc(NC(=O)c2cncc(Br)c2)cc1 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S] | Cc1ccc4cc1.c15cncc(Br)c1.C35=O.N34 |
48945 | O=C(OC1CCCCC1)c1cncc(Br)c1 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.C13CCCCC1.O=C24.O23 |
48946 | COc1ccccc1NC(=O)c1cncc(Br)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ccccc14.c15cncc(Br)c1.C25=O.CO3.N24 |
48947 | Cc1cccc(C)c1NC(=O)CNc1cccc(F)c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1cccc(C)c14.c15cccc(F)c1.C2(=O)C3.N24.N35 |
48948 | CC(=O)N1CCc2ccccc2C1CNC(=O)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2ccccc2C1C5.c16ccccc1.CC3=O.C46=O.N45 |
48949 | COC(=O)Nc1ccc(S(=O)(=O)NCC2CC3C=CC2C3)cc1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c18ccc(S7(=O)=O)cc1.C19CC2C=CC1C2.C45=O.CO4.N58.N67.C69 |
48950 | CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1N | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S][N] | c14ccc(S(=O)(=O)c2ccc(N)cc2)cc1N.CC3=O.N34 |
48951 | CNS(=O)(=O)c1ccc(Br)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(Br)cc1.CN2 |
48953 | O=C(CSc1ccccc1)NC1C(=O)Nc2ccccc21 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1C(=O)Nc2ccccc21.c15ccccc1.O=C3C4.S45 |
48955 | COc1ccccc1CNc1ccc2c(c1)CCN2C(C)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c16ccc2c(c1)CCN23.c14ccccc17.C3(C)=O.CO4.C57.N56 |
48956 | O=C(COC(=O)c1ccc(O)cc1O)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(O)cc1O.c14ccccc1.O=C4C3.C25=O.O23 |
48957 | CCOc1ccc(NC(=O)c2ccccc2)c(N)c1 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][S] | c15ccc6c(N)c1.c17ccccc1.C37=O.CC4.O45.N36 |
48960 | CCOc1cccc2sc(NC(=O)C(C)C)nc12 | [C][C][O][C][=C][C][=C][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Ring1][#C][=Ring1][O] | c15cccc2sc6nc12.C3(=O)C(C)C.CC4.O45.N36 |
48961 | CCOC(=O)c1cc2cc(Br)ccc2[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(Br)ccc2[nH]1.C35=O.CC4.O34 |
48962 | Brc1cccc(-c2cnc3n2CCCC3)c1 | [Br][C][=C][C][=C][C][Branch1][=C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c14cnc2n1CCCC2.Brc1cccc4c1 |
48963 | COC(=O)NCC1c2ccccc2CCN1C(=O)OC | [C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | C7C1c2ccccc2CCN16.C35=O.C46=O.CO3.N57.O4C |
48965 | COC(=O)c1nc(-c2ccc(C)cc2)oc1SC | [C][O][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][S][C] | c14nc6oc15.c16ccc(C)cc1.C34=O.CO3.S5C |
48966 | COc1cccc2sc(NC(=O)c3ccc(C(C)=O)cc3)nc12 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2sc6nc12.c17ccc8cc1.C47=O.C8(C)=O.CO5.N46 |
48969 | CCOC(=O)c1csc(NC(=O)Nc2cccc(C)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][S] | c18cccc(C)c1.c19csc7n1.C39=O.C45=O.CC6.O36.N47.N58 |
48971 | CCOC(=O)c1csc(NC(=O)c2ccccc2OC)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][S] | c19ccccc16.c18csc7n1.C38=O.C49=O.CC5.O35.N47.O6C |
48975 | COc1ccc(CNc2ccc3c(c2)CCN3C(C)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][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][Ring2][O][C] | c18ccc2c(c1)CCN24.c15ccc9cc16.C4(C)=O.CO5.C79.N78.O6C |
48976 | CCC(=O)Nc1ccc2nc(NC(=O)CC)sc2c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Ring1][#Branch2][=C][Ring1][=C] | c16ccc2nc5sc2c1.CCC3=O.C4(=O)CC.N36.N45 |
48977 | Cc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1nc2ccc5cc2s1.c16ccccc1C.C46=O.N45 |
48978 | NS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc2nc5sc2c1.c16ccccc1.C4(=O)C6.N45 |
48979 | NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2 | [N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c15c4sc2c1CCC2.c16ccccc1.C3(=O)C6.NC5=O.N34 |
48980 | Nc1nc(Nc2cccc(Cl)c2)nc(C(F)(F)F)n1 | [N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Nc1nc3nc5n1.c14cccc(Cl)c1.C5(F)(F)F.N34 |
48981 | O=S(=O)(CCc1ccccc1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)CC3.c13ccccc1.N12CCCCC1 |
48983 | CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)n2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | S6(=O)(=O)c1ccc8cc1.c17cccc(C)n1.N456.C38=O.CC4.C5C.N37 |
48984 | CC(=O)c1ccc(OC(=O)c2ccc(=O)n(C)c2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][P] | c16ccc(=O)n(C)c1.c15ccc4cc1.CC5=O.C36=O.O34 |
48985 | O=C(Nc1ccc(Br)cn1)C1CCCCC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c13ccc(Br)cn1.C14CCCCC1.O=C24.N23 |
48986 | COC(=O)c1ccc(OC(=O)c2ccc(=O)n(C)c2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][P] | c17ccc(=O)n(C)c1.c16ccc5cc1.C36=O.C47=O.CO3.O45 |
48989 | COC(=O)c1cc(C)cc(C(=O)OC)c1S(=O)(=O)C(C)(C)C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c14cc(C)cc5c1S(=O)(=O)C(C)(C)C.C24=O.C35=O.CO2.O3C |
48991 | COc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C] | c16cn2c(n1)-c1ccccc1C2.c14ccc6cc15.CO4.O5C |
48993 | CC(C)OC(=O)c1cccc(C(=O)Nc2ccc(F)cc2)n1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S] | c17cccc8n1.c16ccc(F)cc1.CC5C.C37=O.C48=O.O35.N46 |
48996 | O=C(Nc1ccc(Cl)cc1Cl)c1ccncc1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc(Cl)cc1Cl.c14ccncc1.O=C24.N23 |
48997 | O=C(Nc1c(Cl)cccc1Cl)c1ccncc1 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13c(Cl)cccc1Cl.c14ccncc1.O=C24.N23 |
48998 | CC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | S4(=O)(=O)c1ccc5cc1.c15ccccc1.CC3=O.N34 |
48999 | O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.c17ccccc1.N15CCCC1.O=C36.N34.C47 |
49000 | Brc1ccccc1-c1nnnn1-c1ccccc1 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1ccccc13.c13nnnn12.c12ccccc1 |
49001 | COC(=O)c1cccc(C(=O)Nc2ccccc2)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | c16cccc7n1.c15ccccc1.C36=O.C47=O.CO3.N45 |
49002 | CC(=O)Oc1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2cc7c(=O)oc2c1.c17nnc8o1.c18ccccc1.CC5=O.O56 |
49003 | c1ccc2[nH]c(CSc3ncnc4[nH]cnc34)nc2c1 | [C][=C][C][=C][NH1][C][Branch1][S][C][S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c1ccc2[nH]c6nc2c1.c17ncnc2[nH]cnc12.C56.S57 |
49004 | CC(=O)Oc1ccc2cc(-c3nc(C)cs3)c(=O)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][=C][Ring1][P] | c15ccc2cc6c(=O)oc2c1.c16nc(C)cs1.CC4=O.O45 |
49006 | O=S(=O)(Nc1ccnc2ccccc12)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccnc2ccccc12.O=S3(=O)c1ccccc1.N34 |
49007 | CCC(=O)Nc1nc2ccc(C(=O)OC)cc2s1 | [C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][S][Ring1][=N] | c15nc2ccc6cc2s1.CCC4=O.C36=O.N45.O3C |
49009 | Fc1nc(F)c(F)c(-n2nnc3ccccc32)c1F | [F][C][=N][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P][F] | Fc1nc(F)c(F)c4c1F.n14nnc2ccccc21 |
49010 | CN(C)C(=O)Cn1c(=O)oc2cc(Cl)ccc21 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | n14c(=O)oc2cc(Cl)ccc21.C3(=O)C4.CN3C |
49011 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c17ccc8c6c1.c19ccc(N)cc1.C37=O.C48=O.C59=O.CO3.O4C.N56 |
49012 | O=C(Nc1ccc(Cl)cn1)c1cncc(Br)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ccc(Cl)cn1.c14cncc(Br)c1.O=C24.N23 |
49013 | O=C(Nc1ccc(Cl)cn1)c1cccc(Cl)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13ccc(Cl)cn1.c14cccc(Cl)c1.O=C24.N23 |
49014 | CC(=O)Nc1ccc(OCC(=O)c2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17ccccc1.C4C7=O.CC3=O.N36.O45 |
49015 | O=C(Cc1nc2ccccc2oc1=O)c1ccc(F)cc1 | [O][=C][Branch1][P][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nc2ccccc2oc1=O.c13ccc(F)cc1.O=C3C4 |
49016 | CC(=O)N1CCc2cc(NCc3ccccc3Cl)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N14CCc2cc6ccc21.c17ccccc1Cl.CC4=O.N56.C57 |
49018 | CCOC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | C3(=O)n1c7nc2ccccc21.C6C4=O.N4(C)C.CC5.O35.S67 |
49019 | O=C1CN(C(=O)c2ccccc2Br)c2ccccc2N1 | [O][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | O=C1CN3c2ccccc2N1.c14ccccc1Br.C34=O |
49023 | O=C(Nc1cnc2ccccc2c1)c1ccccc1F | [O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cnc2ccccc2c1.c15ccccc1F.O=C35.N34 |
49024 | COc1cccc2sc(NC(=O)C(C)(C)C)nc12 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Ring1][S][=Ring1][N] | c14cccc2sc5nc12.C3(=O)C(C)(C)C.CO4.N35 |
49026 | O=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.c14cccnc1.O=C23.N24.N35 |
49027 | O=C(Nc1nc2c(s1)CCCC2)c1ccc(F)c(F)c1 | [O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14nc2c(s1)CCCC2.c15ccc(F)c(F)c1.O=C35.N34 |
49028 | O=C(Nc1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c16cccc(Cl)c1.N14CCN5CC1.c17ccco1.O=C34.C57=O.N36 |
49029 | Cc1nc2cc(NC(=O)c3cccnc3)ccc2s1 | [C][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2cc5ccc2s1.c16cccnc1.C46=O.N45 |
49030 | CCOC(=O)c1sc(NC(=O)C(C)C)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][=Ring1][O][C] | c16sc5nc1C.C3(=O)C(C)C.C26=O.CC4.O24.N35 |
49031 | CC1CCN(c2ncnc3sc4c(c23)CCC4)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c15ncnc2sc3c(c12)CCC3.CC1CCN5CC1 |
49032 | CC(=O)c1cccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c18cccc5c1.c17ccc6cc1.C4C3=O.O6C(F)F.CC8=O.O45.N37 |
49033 | COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc6cc1.c15ccc(Cl)cn1.C36=O.CO4.N35 |
49034 | COc1ccc2oc(=O)c(C(=O)Nc3ccccn3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2oc(=O)c7cc2c1.c16ccccn1.C47=O.CO5.N46 |
49036 | O=C(Nc1ccccn1)c1cncc(Br)c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.c13ccccn1.O=C24.N23 |
49038 | COC(=O)c1ccccc1OC(=O)c1cccnc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccccc14.c16cccnc1.C25=O.C36=O.CO2.O34 |
49039 | Cc1cccc(Cc2n[nH]c(=O)c3ccccc23)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15n[nH]c(=O)c2ccccc12.Cc1cccc4n1.C45 |
49044 | COc1ccccc1-c1csc(NC(=O)c2ccc(C#N)cc2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][S] | c16ccc(C#N)cc1.c14ccccc17.c17csc5n1.C36=O.CO4.N35 |
49045 | FC(F)Sc1nnc2sc3ccccc3n12 | [F][C][Branch1][C][F][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c14nnc2sc3ccccc3n12.FC(F)S4 |
49047 | CCOc1ccc2c(c1)SC1=NS(=O)(=O)CCN12 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][Ring1][N] | c14ccc2c(c1)SC1=NS(=O)(=O)CCN12.CC3.O34 |
49048 | Cc1[nH]c2ccccc2c1C(=O)CSc1nnc2ccccn12 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | Cc1[nH]c2ccccc2c14.c15nnc2ccccn12.C4(=O)C3.S35 |
49053 | O=S1(=O)C=C(c2ccccc2)OC(Nc2ccc(Cl)cc2)=N1 | [O][=S][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | O=S1(=O)C=C(c2ccccc2)OC(N3)=N1.c13ccc(Cl)cc1 |
49054 | O=C(COc1ccccc1O)Nc1cccc(Br)c1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccccc1O.c15cccc(Br)c1.O=C2C3.O34.N25 |
49055 | O=C(COc1ccccc1O)Nc1ccc(Br)cc1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccccc1O.c15ccc(Br)cc1.O=C2C3.O34.N25 |
49056 | Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2ccccc2c1.Cc1ccc5nc1.N45 |
49058 | COc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1 | [C][O][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc(=O)n4c(=O)n15.c16ccccc1.c17ccccc1.CO3.C46.C57 |
49059 | O=c1[nH]c2ccc(F)cc2c(=O)n1-c1ccc(Cl)cc1Cl | [O][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | O=c1[nH]c2ccc(F)cc2c(=O)n13.c13ccc(Cl)cc1Cl |
49061 | COc1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][P] | c13ccc(S(=O)(=O)c2ccc4cc2)cc1.CO3.O4C |
49062 | Cc1cc(C)n(C(=O)COc2ccccc2Br)n1 | [C][C][C][=C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][=Ring1][P] | Cc1cc(C)n(C(=O)C3)n1.c14ccccc1Br.O34 |
49063 | O=C1NCCCc2nc(N3CCCCC3)sc21 | [O][=C][N][C][C][C][C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring1][O][Ring1][S] | O=C1NCCCc2nc4sc21.N14CCCCC1 |
49064 | COc1ccc(-c2nnc(NC(=O)c3cccs3)s2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc9c6c1.c19nnc7s1.c18cccs1.C48=O.CO5.N47.O6C |
49065 | Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 | [C][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][=C][Ring2][Ring1][Branch1] | c16ccc(S4(=O)=O)cc1.Cc1ccc5cc1.C36=O.N4(C)C.N35 |
49066 | COC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 | [C][O][C][=Branch1][C][=O][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2] | c15nc2sc3c(c2c(=O)[nH]1)CCCC3.C45=O.CO4 |
49067 | CC(OCC(F)(F)C(F)F)n1ccc(=O)[nH]c1=O | [C][C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | n14ccc(=O)[nH]c1=O.C3C(F)(F)C(F)F.CC24.O23 |
49069 | O=C(Nc1ccc(Br)cn1)NC1CCCCC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc(Br)cn1.C15CCCCC1.O=C23.N24.N35 |
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