ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
9008 | COc1ccc(CCNC(=O)NC(C)(C)C)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][O][C] | c14ccc8cc15.C7(C)(C)C.C8C6.C23=O.CO4.N26.N37.O5C |
9009 | CC(C)(C)NC(=O)NCC1CCCC1NC(=O)NC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | C1%10CCCC19.CC6(C)C.C8(C)(C)C.C23=O.C45=O.N26.N37.C7%10.N49.N58 |
9010 | O=C(Nc1ccccc1C(F)(F)F)c1ccco1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc15.c14ccco1.C5(F)(F)F.O=C24.N23 |
9013 | CCOC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O] | n16cnc2sc7cc2c1=O.c17ccccc1.C4(=O)C6.CC5.O45 |
9014 | Cc1noc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCCO2 | [C][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)OCCCO2.c13ccc(O)cc1O.Cc1noc3c14 |
9015 | O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O | [O][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c14nc2ccccc2s1.c13ccc(O)cc1O.O=C3C4 |
9016 | CC(=O)Oc1cc(C)cc2occ(-c3ccccn3)c(=O)c12 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N] | c15cc(C)cc2occ6c(=O)c12.c16ccccn1.CC4=O.O45 |
9017 | COc1ccc2c(=O)c(-c3ccon3)c(N)oc2c1C | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][=C][Branch1][C][N][O][C][Ring1][=N][=C][Ring1][P][C] | c14ccc2c(=O)c5c(N)oc2c1C.c15ccon1.CO4 |
9018 | O=C(NCc1cccnc1)c1ccc(OC(F)F)cc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.c16cccnc1.O3C(F)F.O=C25.N24.C46 |
9019 | CCc1nc(-n2nc(C)cc2N)c2c3c(sc2n1)CCCC3 | [C][C][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][C][C][C][Ring1][=Branch2] | c14nc5c2c3c(sc2n1)CCCC3.n15nc(C)cc1N.CC4 |
9020 | O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | O=c1c2ccccc2cnn13.c13nc2ccccc2[nH]1 |
9022 | Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | Cc1nc6c5s1.c16ccccc1.c14ccccc1.C35=O.N34 |
9023 | O=C(Cc1ccccc1)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.c15ccccc1.O=C3C5.N34 |
9025 | Fc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][S][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16csc2ncnc5c12.Fc1ccc6cc1.N15CCOCC1 |
9028 | COc1ccc(-c2csc3nc(C)n(N)c(=O)c23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][N][=C][Branch1][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c16csc2nc(C)n(N)c(=O)c12.c14ccc6cc15.CO4.O5C |
9029 | COC(=O)c1cc(Br)ccc1NC(=O)c1ccncc1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc(Br)ccc14.c16ccncc1.C25=O.C36=O.CO2.N34 |
9030 | COc1ccc(-c2csc3ncn(N)c(=O)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][N][=C][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2][C][=C][Ring1][P] | c15csc2ncn(N)c(=O)c12.c14ccc5cc1.CO4 |
9031 | Cc1cccc(C)c1NC(=O)COc1ccccc1Br | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cc1cccc(C)c15.c14ccccc1Br.C2(=O)C3.N25.O34 |
9032 | Cc1ccc(-c2csc3ncn(N)c(=O)c23)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][N][=C][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2][C][=C][Ring1][P][C] | c14csc2ncn(N)c(=O)c12.Cc1ccc4cc1C |
9034 | COc1ccc(C(=O)NC2CCCCC2C)cc1OC | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][S][O][C] | c14ccc7cc15.C16CCCCC1C.C37=O.CO4.N36.O5C |
9035 | Cc1cc(OCC(=O)Nc2ccccc2C(N)=O)ccc1C(C)C | [C][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][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] | Cc1cc5ccc18.c16ccccc17.C4C3=O.C7(N)=O.C8(C)C.O45.N36 |
9036 | O=C(CSc1nnc2ccccn12)Nc1ccccc1F | [O][=C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16nnc2ccccn12.c15ccccc1F.O=C3C4.S46.N35 |
9037 | c1ccn2c(SCc3ccc4c(c3)OCO4)nnc2c1 | [C][C][=C][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | c1ccn2c7nnc2c1.c16ccc2c(c1)OCO2.S57.C56 |
9038 | Cc1noc(C)c1CSc1nnnn1-c1ccccc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c13.c15nnnn14.c14ccccc1.C23.S25 |
9039 | Cc1cc(C)cc(OCC(=O)c2ccc(O)cc2O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][Ring1] | Cc1cc4cc(C)c1.c15ccc(O)cc1O.C3C5=O.O34 |
9040 | O=c1c2ccccc2cnn1-c1nc2ccccc2s1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | O=c1c2ccccc2cnn13.c13nc2ccccc2s1 |
9041 | O=c1c2ccccc2nc2c3ccccc3c(N3CCOCC3)nn12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch2][Ring1][S] | O=c1c2ccccc2nc2c3ccccc3c4nn12.N14CCOCC1 |
9042 | Cc1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c15ccc6cc1.Cc1csc4n1.C6(F)(F)F.C35=O.N34 |
9044 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(CC#N)cc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | Cc1onc7c15.c14ccc6cc1.c17ccccc1.C35=O.C6C#N.N34 |
9046 | Cc1csc(NC(=O)Nc2ccc(F)cc2)n1 | [C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S] | c16ccc(F)cc1.Cc1csc5n1.C34=O.N35.N46 |
9053 | COc1ccc(C(C)=O)cc1CSc1ccccn1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c12ccc4cc15.c16ccccn1.C4(C)=O.CO2.C35.S36 |
9056 | COc1ccc(C(C)=O)cc1CSc1nccn1C | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | c12ccc4cc15.c16nccn1C.C4(C)=O.CO2.C35.S36 |
9057 | CC(C)(C)NC(=O)NCCc1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.CC4(C)C.C23=O.C5C6.N24.N35 |
9059 | O=c1cnn2c(=O)c(=Cc3ccccc3)sc2n1 | [O][=C][C][=N][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=N][Ring1][P] | O=c1cnn2c(=O)c(=Cc3ccccc3)sc2n1 |
9061 | O=c1cnn2c(=O)c(=Cc3ccc(Br)cc3)sc2n1 | [O][=C][C][=N][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=N][Ring2][Ring1][C] | O=c1cnn2c(=O)c(=Cc3ccc(Br)cc3)sc2n1 |
9062 | COc1ccc(C=c2sc3nc(=O)cnn3c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][=N][C][=Branch1][C][=O][C][=N][N][Ring1][#Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][O][C] | c14ccc(C=c2sc3nc(=O)cnn3c2=O)cc15.CO4.O5C |
9063 | CC(C)c1ccc(C=c2sc3nc(=O)cnn3c2=O)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][=N][C][=Branch1][C][=O][C][=N][N][Ring1][#Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | c14ccc(C=c2sc3nc(=O)cnn3c2=O)cc1.CC4C |
9064 | Nn1c(C(=O)NCc2cccnc2)nc2ccccc2c1=O | [N][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Nn1c5nc2ccccc2c1=O.c16cccnc1.C35=O.N34.C46 |
9065 | O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2Cl)c(=O)[nH]1 | [O][=C][NH1][N][=C][Branch2][Ring1][C][S][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | c14c(Cl)ccc(Cl)c1Cl.O=c1[nH]nc5c(=O)[nH]1.S35.C34 |
9066 | COC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCC(C)C2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c16c5sc2c1CCC(C)C2.c17cccnc1.C36=O.C47=O.CO3.N45 |
9068 | COc1ccc(CCNC(=O)c2ccccc2F)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16ccccc1F.C7C5.C36=O.CO4.N35 |
9069 | COc1cc(C(=O)NC(C)C)c(Br)c(OC)c1OC | [C][O][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13cc7c(Br)c4c15.C27=O.C6(C)C.CO3.N26.O4C.O5C |
9070 | CC(=O)Nc1sc2c(c1-c1nsc(=O)o1)CCCC2 | [C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=C][C][=Ring1][Branch1][C][=N][S][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][C][C][Ring1][=N] | c14sc2c(c15)CCCC2.c15nsc(=O)o1.CC3=O.N34 |
9074 | O=c1nc2sc(=Cc3cccnc3)c(=O)n2nc1-c1ccccc1 | [O][=C][N][=C][S][C][=Branch1][#Branch2][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1nc2sc(=Cc3cccnc3)c(=O)n2nc14.c14ccccc1 |
9075 | O=c1nc2sc(=Cc3cccs3)c(=O)n2nc1-c1ccccc1 | [O][=C][N][=C][S][C][=Branch1][=Branch2][=C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1nc2sc(=Cc3cccs3)c(=O)n2nc14.c14ccccc1 |
9076 | CSc1ccccc1NC(=O)CSc1nccn1C | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | c16ccccc14.c15nccn1C.C2(=O)C3.CS6.N24.S35 |
9077 | O=c1nc2sc(=Cc3ccco3)c(=O)n2nc1-c1ccccc1 | [O][=C][N][=C][S][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1nc2sc(=Cc3ccco3)c(=O)n2nc14.c14ccccc1 |
9078 | Cc1ccc(C=c2sc3nc(=O)cnn3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][=N][C][=Branch1][C][=O][C][=N][N][Ring1][#Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | Cc1ccc(C=c2sc3nc(=O)cnn3c2=O)cc1 |
9079 | CC1CCc2c(sc(NC(=O)Oc3ccccc3)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring1][O][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][N][=O][C][Ring2][Ring1][=Branch1] | CC1CCc2c(sc7c28)C1.c16ccccc1.C45=O.C8(N)=O.N57.O46 |
9080 | O=C(CSc1n[nH]c(=O)[nH]c1=O)N1CCOCC1 | [O][=C][Branch1][#C][C][S][C][=N][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14n[nH]c(=O)[nH]c1=O.N12CCOCC1.O=C2C3.S34 |
9083 | Cc1cccc(NC(=O)c2cncc(Br)c2)c1C | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S][C] | Cc1cccc4c1C.c15cncc(Br)c1.C35=O.N34 |
9084 | O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.c15cncc(Br)c1.O=C35.N34 |
9085 | COC(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S] | c16cccc5c1.c17cncc(Br)c1.C36=O.C47=O.CO3.N45 |
9087 | COC(=O)c1ccc(OCc2cccc(F)c2)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | c17ccc5c6c1.c18cccc(F)c1.C37=O.CO3.O45.C48.O6C |
9088 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)Oc2ccccc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c19ccc%10c8c1.c17ccccc1.C39=O.C4%10=O.C56=O.CO3.O4C.N68.O57 |
9089 | Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Ring1][Branch2] | c15sc2c(c1C#N)CCC2.Cn1cnnc16.C4C3=O.S46.N35 |
9090 | CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC(C)C2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c18c6sc2c1CCC(C)C2.c17cnccn1.C38=O.C47=O.CC5.O35.N46 |
9091 | Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] | c17ccc2c(c1)OCCO2.Cc1cccc6c1C.C5C4=O.O56.N47 |
9092 | CC(C)c1cccc(C(C)C)c1NC(=O)c1ccco1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15cccc6c13.c14ccco1.CC5C.C6(C)C.C24=O.N23 |
9093 | CC(C)c1cccc(C(C)C)c1NC(=O)C1COc2ccccc2O1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16cccc7c14.CC6C.C7(C)C.C35=O.N34 |
9094 | Cc1cc(Cl)ccc1OC(=O)C1COc2ccccc2O1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1cc(Cl)ccc14.C35=O.O34 |
9095 | Cc1nnc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]c1=O | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][NH1][C][Ring2][Ring1][Branch1][=O] | c15c(C)n(C)n6c1=O.Cc1nnc4[nH]c1=O.c16ccccc1.N45 |
9097 | Cc1ncc(CSc2ccccn2)c(CO)c1O | [C][C][=N][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][C][O][=C][Ring1][S][O] | Cc1ncc4c5c1O.c16ccccn1.C34.S36.C5O |
9100 | O=c1nc(NC2CCCCC2)[nH]nc1-c1ccccc1 | [O][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][NH1][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1nc3[nH]nc15.C14CCCCC1.c15ccccc1.N34 |
9101 | O=C(Nc1c(F)cccc1F)c1c(F)cccc1F | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c13c(F)cccc1F.c14c(F)cccc1F.O=C24.N23 |
9102 | Cc1ccccc1OCC(=O)Nc1ccc(F)cc1F | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Cc1ccccc14.C3C2=O.O34.N25 |
9103 | Cc1cccc(NC(=O)c2cccc(Br)c2)n1 | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][S] | Cc1cccc4n1.c15cccc(Br)c1.C35=O.N34 |
9104 | NC(=O)CCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] | c13cc4cc5c1.NC(=O)CC2.C4(F)(F)F.C5(F)(F)F.N23 |
9105 | Cc1cc(OC(C)C(=O)Nc2ccc(C(N)=O)cc2)ccc1Cl | [C][C][=C][C][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1cc5ccc1Cl.c16ccc7cc1.C4(C)C3=O.C7(N)=O.O45.N36 |
9106 | Nc1ccccc1SCC(=O)Nc1c(F)cccc1F | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.Nc1ccccc15.C3C2=O.S35.N24 |
9107 | Cc1cccc(NC(=O)COc2ccc(Cl)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1cccc6n1.c15ccc(Cl)cc1.C3(=O)C4.N36.O45 |
9108 | O=C(CSc1ccccn1)Nc1c(F)cccc1F | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.c15ccccn1.O=C2C3.S35.N24 |
9109 | Cc1cccc(NC(=O)COc2cccc(Br)c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1cccc6n1.c15cccc(Br)c1.C3(=O)C4.N36.O45 |
9110 | Cc1cccc(NC(=O)COc2ccc(Cl)c(C)c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c15ccc(Cl)c(C)c1.Cc1cccc6n1.C3(=O)C4.N36.O45 |
9111 | Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1 | [C][C][=C][C][=C][Branch1][P][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][=C][Ring1][S] | n13ncc(Cl)c(Cl)c1=O.Cc1ccc4cc1.C34 |
9112 | O=C(COc1ccccc1)n1cc(Br)cn1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | O=C(C2)n1cc(Br)cn1.c13ccccc1.O23 |
9113 | O=c1c(Cl)c(NCc2ccco2)cnn1Cc1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c4cnn15.c17ccccc1.c16ccco1.N34.C36.C57 |
9114 | COc1cc(Cl)c(C(F)(F)F)cc1NC(C)=O | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][Branch1][C][C][=O] | c13cc(Cl)c5cc14.C5(F)(F)F.C2(C)=O.CO3.N24 |
9115 | O=c1c(Cl)c(N2CCOCC2)cnn1-c1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c3cnn14.N13CCOCC1.c14ccccc1 |
9116 | O=c1c(Cl)c(N2CCCCCC2)cnn1-c1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c3cnn14.N13CCCCCC1.c14ccccc1 |
9117 | O=c1c(Cl)c(N2CCCC2)cnn1-c1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c3cnn14.c14ccccc1.N13CCCC1 |
9118 | O=c1c(Cl)c(N2CCCCC2)cnn1-c1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c3cnn14.N13CCCCC1.c14ccccc1 |
9120 | O=C(Oc1ccc(Cl)cc1)c1ccc(=O)oc1 | [O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c13ccc(Cl)cc1.c14ccc(=O)oc1.O=C24.O23 |
9121 | O=c1[nH]nc(SCc2ccc(F)cc2)c(=O)[nH]1 | [O][=C][NH1][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][S] | O=c1[nH]nc5c(=O)[nH]1.c14ccc(F)cc1.S35.C34 |
9122 | CC(=O)Nc1c(F)cc(Br)cc1F | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c13c(F)cc(Br)cc1F.CC2=O.N23 |
9123 | Cc1nc(CC(=O)c2c(C)cc(O)cc2O)cs1 | [C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][S][Ring1][P] | c13c(C)cc(O)cc1O.Cc1nc4cs1.C4C3=O |
9124 | O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(Br)cc1 | [O][=C][Branch1][=C][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13c[nH]c(=O)[nH]c1=O.c14ccc(Br)cc1.O=C24.N23 |
9127 | Cc1nc(CC(=O)c2c(O)cc(O)cc2O)cs1 | [C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][S][Ring1][P] | c13c(O)cc(O)cc1O.Cc1nc4cs1.C4C3=O |
9128 | O=C(c1ccc(CSc2ccc(Cl)cc2)o1)N1CCOCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c17ccc(Cl)cc1.c15ccc6o1.N13CCOCC1.O=C35.C46.S47 |
9129 | CCOC(=O)c1oc2cc(OC)ccc2c(=O)c1-c1csc(C)n1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c16oc2cc5ccc2c(=O)c17.c17csc(C)n1.C36=O.CC4.O34.O5C |
9130 | CC(=O)Oc1ccc2c(=O)c(-c3csc(C)n3)c(C)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2c(=O)c6c(C)oc2c1.c16csc(C)n1.CC4=O.O45 |
9131 | CCC(=O)Nc1cc2ccccc2cc1NC(=O)CC | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C] | c15cc2ccccc2cc16.CCC3=O.C4(=O)CC.N35.N46 |
9132 | CC(=O)Oc1ccccc1NC(=O)c1ccc(Br)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccc(Br)cc1.CC2=O.C36=O.O24.N35 |
9133 | O=c1oc2cc(O)ccc2cc1-c1ccc2c(c1)OCCO2 | [O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=c1oc2cc(O)ccc2cc13.c13ccc2c(c1)OCCO2 |
9134 | CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c18ccc6cc1.C78(C)C.CC3=O.C4(C)=O.O35.O46 |
9135 | CN(C)c1c(F)cc(C(=O)NCc2ccccc2)cc1F | [C][N][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][F] | c15c(F)cc6cc1F.c17ccccc1.CN5C.C36=O.N34.C47 |
9136 | CCOC(=O)COc1ccc2c(=O)c(-c3ccon3)coc2c1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][=C][O][C][Ring1][N][=C][Ring1][S] | c17ccc2c(=O)c8coc2c1.c18ccon1.C4(=O)C6.CC5.O45.O67 |
9137 | COc1ccc(NC(=O)c2cc(F)c(N(C)C)c(F)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17cc(F)c6c(F)c1.c14ccc5cc1.C37=O.N6(C)C.CO4.N35 |
9140 | CCc1cc(C(=O)Cc2cscn2)c(O)cc1O | [C][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Branch1][C][O][C][=C][Ring1][#C][O] | c15cc3c(O)cc1O.c14cscn1.C3(=O)C4.CC5 |
9141 | CC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C | [C][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][=Ring1][S][C] | c15cc4ccc1Cl.c13nnn5c1C.C4(F)(F)F.CC3=O |
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