ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1364273 | Cc1ccn2c(=O)nc(SCC(=O)NCCc3ccccc3)nc2c1 | [C][C][C][=C][N][C][=Branch1][C][=O][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2c(=O)nc8nc2c1.c17ccccc1.C6C4=O.C5C7.S68.N45 |
CHEMBL4948121 | C[C@@H](NC(=O)c1cn(C)nc1C1CC1)c1ncc[nH]1 | [C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][NH1][Ring1][Branch1] | c14cn(C)nc16.c15ncc[nH]1.CC35.C24=O.C16CC1.N23 |
CHEMBL1364274 | Cc1cc(NC(=O)c2ccco2)no1 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][=N] | Cc1cc4no1.c15ccco1.C35=O.N34 |
CHEMBL1364393 | Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][=O] | Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N3C1=O.c13cc(C)ccc1C |
CHEMBL1366361 | COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=N] | c14ccc8cc1.c19nnc%12n1%11.c1%11ccc5cc1.c1%10ccccc1.CO4.N68.C69.S7%12.C7%10.O5C |
CHEMBL4948123 | CO[C@H]1CCC12CCN(Cc1cccnc1)CC2 | [C][O][C@H1][C][C][C][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | C13CCC12CCN4CC2.c15cccnc1.CO3.C45 |
CHEMBL4948125 | CN1CCCC[C@@H]1CCC(=O)N1CCN(CCc2ccccc2)C(=O)C1 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C] | N13CCN4C(=O)C1.CN1CCCCC15.c16ccccc1.C5CC3=O.C4C6 |
CHEMBL4948126 | c1ccc(C(c2ccccc2)c2noc3c2CN(Cc2cccnc2)CC3)cc1 | [C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=N] | c15noc2c1CN4CC2.c1ccc6cc1.c17ccccc1.c18cccnc1.C567.C48 |
CHEMBL4948127 | CN(C)c1ccc(C(=O)N2CCC[C@]3(C4=CCOCC4)COCC[C@@H]23)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][C][O][C][C][C@@H1][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][Branch2] | N15CCCC2(C3=CCOCC3)COCCC12.c16ccc7cc1.CN6C.C57=O |
CHEMBL4948128 | N#Cc1ccc(N(CCO)Cc2csc(-c3ccco3)n2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][Ring2][C][C][O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc6cc1.c17csc8n1.c18ccco1.N456.C4CO.C57 |
CHEMBL4948129 | Cc1ccc(C[C@H](NC(=O)Cc2c(C)noc2C)c2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc6cc1.c17c(C)noc1C.c15ccccn1.C6C45.C3(=O)C7.N34 |
CHEMBL4948130 | CC1(C)C[C@@H](NC(=O)c2cn(CCCc3ccccc3)nn2)CCO1 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][C][O][Ring2][Ring1][Branch2] | CC1(C)CC5CCO1.c16cn7nn1.c18ccccc1.C7CC8.C46=O.N45 |
CHEMBL4948131 | COc1ccc(NC(=O)Nc2nnc3cccc(OC)n23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][Branch1][Ring1][O][C][N][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18nnc2cccc6n12.c17ccc9cc1.C45=O.CO7.N49.N58.O6C |
CHEMBL1366363 | CN(CC(=O)NCc1ccco1)CC(=O)Nc1c(Cl)cccc1Cl | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c17c(Cl)cccc1Cl.c18ccco1.C4C2=O.C6C3=O.CN46.N25.C58.N37 |
CHEMBL1366364 | O=C(Cn1nnc(-c2ccccc2NC(=O)C2CC2)n1)NC1CCCCC1 | [O][=C][Branch2][Ring1][=C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][P][N][C][C][C][C][C][C][Ring1][=Branch1] | c19ccccc15.n18nnc9n1.C16CCCCC1.O=C3C8.C47=O.C17CC1.N45.N36 |
CHEMBL1366492 | Cc1c(C(N)=O)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][N][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=Ring1][P] | Cc1c5sc2ncn6c(=O)c12.N14CCC(C)CC1.C6C4=O.C5(N)=O |
CHEMBL4948137 | O=C(N[C@H]1CCCCNC1=O)c1sc2ccccc2c1Cl | [O][=C][Branch1][N][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.C14CCCCNC1=O.O=C35.N34 |
CHEMBL4948138 | O=C(Cc1cccs1)N1CCN(c2ccccc2F)CC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N13CCN4CC1.c14ccccc1F.c15cccs1.O=C3C5 |
CHEMBL4948139 | O=C1CN(C(=O)NC2CCCC2)CCN1 | [O][=C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][=C] | O=C1CN3CCN1.C15CCCC1.C34=O.N45 |
CHEMBL4948140 | CC1CCC(NC(=O)[C@H]2c3cccn3CC(=O)N2c2cccc(F)c2)CC1 | [C][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] | C4(=O)C1c2cccn2CC(=O)N16.CC1CCC5CC1.c16cccc(F)c1.N45 |
CHEMBL4948141 | COc1ccccc1N1CCN(C(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring1][O][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2] | n18c(C)cc2nc3n(c(=O)c21)CCCCC3.c16ccccc17.N17CCN5CC1.C5(=O)C8.CO6 |
CHEMBL1366493 | CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21 | [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][Branch2] | CC1=CC(C)(C)N3c2c(C)cc(C)cc21.c15nnc(N)s1.C3(=O)C4.S45 |
CHEMBL1366494 | N#C/C(=C/Nc1ccccc1)c1ccsc1 | [N][#C][/C][=Branch1][O][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1] | N#CC(=CN2)c1ccsc1.c12ccccc1 |
CHEMBL1368088 | Cc1cccc(N=C(S)NC2CCCC2)c1C | [C][C][=C][C][=C][C][Branch1][=C][N][=C][Branch1][C][S][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C] | Cc1cccc(N=C(S)N3)c1C.C13CCCC1 |
CHEMBL1368089 | Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2] | S6(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3.Cc1ccc7cc1.C57.N56 |
CHEMBL4948149 | COC[C@H]1NC(=O)CC[C@H]1C(=O)NCCC1=CCCCC1 | [C][O][C][C@H1][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C16NC(=O)CCC15.C4CC1=CCCCC1.C25=O.CO3.C36.N24 |
CHEMBL4948150 | CN(C(=O)NCCN1CCCOCC1)C1CC1 | [C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | N15CCCOCC1.CN26.C23=O.C4C5.C16CC1.N34 |
CHEMBL4948151 | FC(F)(F)c1cccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | c16c2c(nc3ncnn13)CCCC2.c18cccc7c1.N17CCN6CC1.FC8(F)F |
CHEMBL1368218 | Cc1ccc(CSc2ncccc2C(=O)O)cc1 | [C][C][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P] | Cc1ccc5cc1.c16ncccc14.C4(=O)O.C35.S36 |
CHEMBL1368219 | CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.c16ccccn1.CN4C.C36=O.N35 |
CHEMBL1368220 | O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccco1 | [O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][S][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc1F.c1%11nnc9o1.c1%10ccco1.O=C3C7.C48=O.S7%11.C59.N45.N36.C6%10 |
CHEMBL4948168 | Cn1cnnc1[C@H](CO)Nc1ncc(C(F)(F)F)cc1Cl | [C][N][C][=N][N][=C][Ring1][Branch1][C@H1][Branch1][Ring1][C][O][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ncc5cc1Cl.Cn1cnnc14.C24CO.C5(F)(F)F.N23 |
CHEMBL1368221 | COc1ccc(C#Cc2ccc3c(=O)c4ccccc4n(C)c3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][#C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | c15ccc(C#Cc2ccc3c(=O)c4ccccc4n(C)c3c2)cc1.CO5 |
CHEMBL1370099 | CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1 | [C][C][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch2] | c16nc5c2oc3ccccc3c2n1.c17ccc2c(c1)OCO2.CC6.N45.C47 |
CHEMBL1370156 | CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(C)CC3)c2c1 | [C][C][O][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c16ccc2oc8c7c2c1.N14CCN(C)CC1.c18ccccc1.C47=O.CC5.O56 |
CHEMBL1370157 | Cc1sc2ncn(CC(=O)NCCCC(=O)NCc3ccc(F)cc3)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C] | Cc1sc2ncn8c(=O)c2c1C.c19ccc(F)cc1.C6CCC5=O.C8C4=O.N46.N57.C79 |
CHEMBL4948182 | O=C(c1ccc(=O)[nH]n1)N1CC[C@H](Oc2ccncn2)C1 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][N][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N] | c16ccc(=O)[nH]n1.N13CCC5C1.c14ccncn1.O=C36.O45 |
CHEMBL4948183 | C[C@H]1CN(c2ccnc3c2cnn3C)CCN1S(C)(=O)=O | [C][C@H1][C][N][Branch1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][N][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccnc2c1cnn2C.CC1CN5CCN14.S4(C)(=O)=O |
CHEMBL4948184 | COc1ccccc1CS(=O)(=O)CC(=O)NC1CCCCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2] | C5S(=O)(=O)CC2=O.C14CCCCCCC1.c13ccccc15.CO3.N24 |
CHEMBL4948185 | C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(c2nccs2)CC1 | [C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | C15(C#N)CCCCC1.N14CCN6CC1.CC4C3=O.c16nccs1.N35 |
CHEMBL4948186 | CN(CC1(C)COC1)C(=O)NCc1cccc2[nH]ccc12 | [C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c18cccc2[nH]ccc12.C17(C)COC1.CN35.C34=O.C57.N46.C68 |
CHEMBL4948187 | O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H](N2CCOC2=O)C1 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][Ring1][O] | c14ccc2c(c1)OCO2.N13CCC5C1.N15CCOC1=O.O=C3C4 |
CHEMBL4948188 | Cc1cccnc1C(=O)N1CCCC[C@@]1(C)c1noc(C2CC2)n1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | N13CCCCC15C.Cc1cccnc14.c15noc6n1.C34=O.C16CC1 |
CHEMBL1370159 | CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1 | [C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC17C=CCN14.N16CCOCC1.c18ccccc1.C37=O.C5C6.C48=O.N35 |
CHEMBL1370160 | Cc1ccc(C)n1NC(=O)c1ccc(O)cc1 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1ccc(C)n1NC2=O.c12ccc(O)cc1 |
CHEMBL1370161 | CCN1C(=O)S/C(=C\Nc2ccccc2)C1=O | [C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][O][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | N14C(=O)SC(=CN3)C1=O.c13ccccc1.CC4 |
CHEMBL1370162 | O=C(CCSc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 | [O][=C][Branch2][Ring1][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.c17ccc(Cl)c(Cl)c1.O=C4CC5.S57.N46 |
CHEMBL4948206 | C=CCOCC(=O)c1ccc(NC(C)=O)cc1 | [C][=C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c16ccc5cc1.C4C6=O.C=CC3.C2(C)=O.O34.N25 |
CHEMBL1371790 | O=c1nc2c(O)cccn2c2c1c(O)nc1ccccc12 | [O][=C][N][=C][C][Branch1][C][O][=C][C][=C][N][Ring1][#Branch1][C][=C][Ring1][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | O=c1nc2c(O)cccn2c2c1c(O)nc1ccccc12 |
CHEMBL1371791 | O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [O][=C][Branch2][Ring2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | S3(=O)(=O)c1ccc(Cl)cc1.c16ccc(S4(=O)=O)cc1.O=C6NNC5=O.C15CCN3CC1.N14CCCCC1 |
CHEMBL1371792 | O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][N][Ring1][=Branch2][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c15cc(S3(=O)=O)ccc14.O=c1c2ccccc2sn15.N13CCOCC1.N14CCOCC1 |
CHEMBL1364141 | CCOCCCNC(=O)CCCOc1ccccc1 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC5.c16ccccc1.C4CC7.CC3.O34.N27.O56 |
CHEMBL1364142 | CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O | [C][C][C@@H1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][=O] | C15C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)C14.N13CCOC1=O.C34=O.CC5 |
CHEMBL1364143 | CC1CCCN(c2ccc(F)cc2N)C1 | [C][C][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Ring1][=C] | c13ccc(F)cc1N.CC1CCCN3C1 |
CHEMBL1364144 | CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C] | C17(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C.C6C7=O.CC5=O.O56 |
CHEMBL1366104 | Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1 | [Br][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][S][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | c19nnc2sc8cn12.Brc1ccc9cc1.N16CCN7CC1.c17ccccc1.C68 |
CHEMBL3989775 | COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCC[C@@H](C)O | [C][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C@@H1][Branch1][C][C][O] | C15C(=O)CC(O)C1C=4.C=4C(O)CCCC(C)O.C2(=O)CCCC=3.C=3C5.CO2 |
CHEMBL1366105 | Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1)C3 | [C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN4C3.c15ccccc1.C4C5 |
CHEMBL1366106 | COCC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring1][P] | N14CCC2(CCCN6C2)CC1.c16ccccc1.C5C4=O.CO5 |
CHEMBL1366108 | COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N][O][C] | c15ccc%11cc18.c1%12ccc6c7c1.c14nnnn1%12.C3(=O)C%10.C%11C9.CO5.N39.S%104.O6C.O7C.O8C |
CHEMBL4948296 | CC(C)(C)c1nc(C(=O)N2CCO[C@H](c3nccs3)C2)cs1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][=C][S][Ring2][Ring1][C] | N14CCOC7C1.c16nc5cs1.c17nccs1.CC6(C)C.C45=O |
CHEMBL4948297 | CN(C)CCN1C(=O)CC[C@@H]1CCNC(=O)c1c[nH]c2c(F)cccc2c1=O | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c16c[nH]c2c(F)cccc2c1=O.N17C(=O)CCC18.CN4C.C4C7.C8C5.C36=O.N35 |
CHEMBL4948298 | COCc1nsc(N2CCC[C@H](CC(F)(F)F)C2)n1 | [C][O][C][C][=N][S][C][Branch2][Ring1][Ring2][N][C][C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=N][Ring1][S] | N14CCCC6C1.c15nsc4n1.C6C(F)(F)F.CO3.C35 |
CHEMBL4948299 | CN1CCCC[C@@H]1CCC(=O)NCCc1nc(-c2ccccc2)no1 | [C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | CN1CCCCC15.c16nc7no1.c17ccccc1.C5CC3=O.C4C6.N34 |
CHEMBL1366109 | Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1 | [C][C][=N][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1nn4c(=O)n15.c14ncc3cc1Cl.c15cccc(Cl)c1.C3(F)(F)F |
CHEMBL1366110 | Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | Cc1ccccc15.C16CCCC1.c17csnn1.C4C2=O.N345.C37=O.N26 |
CHEMBL1366111 | CCn1c(S)nnc1-c1ccccc1O | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | n12c3nnc1S.c13ccccc1O.CC2 |
CHEMBL1367826 | Cc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18noc6n1.C6CC4=O.c17ccco1.N45.C57 |
CHEMBL1367827 | Cc1ccc(C(=O)CNc2ccc(C)c(Cl)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c14ccc(C)c(Cl)c1.Cc1ccc5cc1.C5(=O)C3.N34 |
CHEMBL4948329 | Cc1c(Cl)cc2c(c1Cl)CCCN2C(=O)c1ccc[n+]([O-])c1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][Cl][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1] | Cc1c(Cl)cc2c(c1Cl)CCCN23.c14ccc[n+]([O-])c1.C34=O |
CHEMBL1367828 | Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 | [Cl][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][S][=Ring1][Branch1][C][C][C][Ring1][=Branch1] | Clc1nc5nc2sc3c(c12)CCC3.N14CCOCC1.C45 |
CHEMBL1367961 | CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C(F)(F)F)c1 | [C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][S][Ring1][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c17cc2c(=O)n8c3ccccc3c2s1.c16cccc9c1.C9(F)(F)F.N456.C47=O.CC5.C8C |
CHEMBL1367962 | CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | CN(C)S(=O)(=O)N1CCCC3C1.c14ccc5cc1.C5(F)(F)F.C34=O |
CHEMBL1367963 | COc1cc2c(cc1OC)n(CC(=O)NC1CCCCCC1)n1c(C)cc(=O)nc21 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch2][Ring1][Branch2] | c14cc2c(cc15)n7n1c(C)cc(=O)nc21.C16CCCCCC1.C7C3=O.CO4.O5C.N36 |
CHEMBL1367964 | O=C1NC(c2cn(-c3ccccc3)nc2-c2cccs2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1 | [O][=C][N][C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring2][Ring2]... | O=C1NC8C4C6(O)N1.c18cn7nc19.c17ccccc1.c15cccnc1.c19cccs1.C6(F)(F)F.C45=O |
CHEMBL4948371 | CC1=C(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)CCC1 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][O][C][C][=Branch1][C][=O][N][C@H1][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring2][Ring1][C] | N14CCC2OCC(=O)NC2C1.CC1=C(C4=O)CCC1 |
CHEMBL4948372 | Cc1n[nH]c(C)c1CNC(=O)c1cc2c(s1)N(C)CCCC2 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][C][C][C][C][C][C][Ring1][=Branch2] | c15cc2c(s1)N(C)CCCC2.Cc1n[nH]c(C)c16.C35=O.C46.N34 |
CHEMBL1370104 | O=C(CSc1nc2ccccc2nc1N1CCOCC1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c17nc2ccccc2nc15.N13CCN6CC1.N15CCOCC1.c16ccccc1.O=C3C4.S47 |
CHEMBL1370105 | COc1cc(-c2noc(CCC(=O)Nc3cc(C)ccc3C)n2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] | c15cc%10cc6c17.c18cc(C)ccc1C.c1%10noc9n1.C9CC4=O.CO5.N48.O6C.O7C |
CHEMBL4948410 | CCn1cc(Br)cc1C(=O)N[C@H]1CCc2nccn2C1 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2] | C14CCc2nccn2C1.n16cc(Br)cc15.C35=O.CC6.N34 |
CHEMBL4948411 | CC(C)N(C(=O)c1cnn(CC(=O)NC2CCCCC2)c1)[C@H]1CCOC1 | [C][C][Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C][C@H1][C][C][O][C][Ring1][Branch1] | c18cnn9c1.C17CCCCC1.C16CCOC1.C9C4=O.CC5C.N356.C38=O.N47 |
CHEMBL4948412 | CC(C)n1ccnc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][N][N][=C][Branch1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][Ring1][P] | N15CCCn2nc9cc2C1.n17ccnc18.CC7C.C34=O.N4(C)C.C58.C69.N36 |
CHEMBL4948413 | O=C(c1cnn(-c2ccccc2)c1)N1CCC[C@H]1c1nnc2ccccn12 | [O][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c14cnn5c1.c15ccccc1.N13CCCC16.O=C34 |
CHEMBL4948415 | C#CCOc1ccc(N(C)CCCC(=O)NC(=O)NC)cc1 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][C] | c16ccc8cc1.C7CCC2=O.C#CC5.N78C.C34=O.O56.N23.N4C |
CHEMBL1370165 | O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1 | [O][=C][Branch2][Ring2][Ring2][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] | c17nc8nc2c1Cc1ccccc1O2.c18ccc(F)cc1.c15cccc6c1.O=C3C4.C6(=O)O.S47.N35 |
CHEMBL1370167 | O=C1COc2cccnc2N1 | [O][=C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][#Branch2] | O=C1COc2cccnc2N1 |
CHEMBL1370168 | COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][/C][=Branch1][#Branch1][=C][Branch1][C][/O][O][C][C][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | C3(=O)C1=C(C)N=C(C)C(=C(O)OC)C17.N15c2ccccc2CC1C.C6C5=O.C47=O.CO3.O46 |
CHEMBL4948474 | Cc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | c14nc6nc(N)n1.Cc1ccccc15.N13CCOCC1.N45.C36 |
CHEMBL4948475 | CCCC(CCC)C(=O)Nc1ccccc1OC | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | CCCC(CCC)C2=O.c14ccccc13.N24.O3C |
CHEMBL1371675 | CCCCc1nc2cc(C(=O)N3CCCC3)ccc2o1 | [C][C][C][C][C][=N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][O][Ring1][S] | c16nc2cc5ccc2o1.N14CCCC1.CCCC6.C45=O |
CHEMBL1371676 | Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1 | [C][C][=C][C][=N][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N] | c18cccc(S6(=O)=O)c1.N16CCCc2ccccc21.Cc1ccnc7c1.C58=O.N57 |
CHEMBL1371677 | O=P(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1CO)(c1ccccc1)c1ccccc1 | [O][=P][Branch2][Ring1][Ring2][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=P(NC24)(c1ccccc1)c1ccccc1.c14ccccc1.C12CC13.C3O |
CHEMBL1371678 | CC(C)OC(=O)CSc1nc2ccc[nH]c-2n1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c16nc2ccc[nH]c-2n1.C3(=O)C5.CC4C.O34.S56 |
CHEMBL4948544 | NC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1 | [N][C][=Branch1][C][=O][C][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][C][Ring1][S] | N14CCCN3CC1.c15cc(Cl)sc1Cl.NC(=O)C4.C35=O |
CHEMBL4948545 | Cc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(C(C)c3ccccc3)c2=O)cc1F | [C][C][=C][C][=C][Branch2][Ring2][O][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C][F] | n1%10nc6c(=O)n7c1=O.Cc1ccc%10cc1F.c19ccccc1.C18CCCO1.C46=O.C79C.N45.C58 |
CHEMBL1371679 | COc1ccc(OCc2nnc(S)n2Cc2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc5cc1.c17nnc(S)n16.c18ccco1.CO4.O35.C37.C68 |
CHEMBL1371691 | CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][Branch1][C][C][=O] | c17oc2ccc(Cl)cc2c16.C37=O.C4(C)=O.CC5.O35.N46 |
CHEMBL1371692 | Cc1ccc(CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][S][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | c16oc7nc1S(=O)(=O)c1ccccc1.Cc1ccc5cc1.c17cccs1.C45.S46 |
CHEMBL1371693 | CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][#C][C][C] | c18c6sc(C)c19.c17ccc(Br)o1.C38=O.C47=O.CC5.O35.N46.C9C |
CHEMBL1367309 | COc1ccc2nc(O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][N][=C][Ring2][Ring1][S] | c14ccc2nc(O)c%11cc2c1.c1%10nnnn18.c1%12ccccc1.c19ccco1.N567.CO4.C5%11.C69.C7%10.C8%12 |
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