ID large_stringlengths 7 13 | SMILES large_stringlengths 8 181 | SELFIES stringlengths 36 606 | SAFE stringlengths 8 198 |
|---|---|---|---|
CHEMBL4554182 | COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Nc1ccccc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C=%11c1cc6c7c8c1.c15ccc(C=%11)cc19.c1%10ccccc1Cl.C34=O.CO5.O6C.O7C.O8C.N39.N4%10 |
CHEMBL4436405 | O=c1c2ncn(CCCCO)c2nc2[nH]c(-c3ccc(Cl)cc3)cn12 | [O][=C][C][N][=C][N][Branch1][=Branch1][C][C][C][C][O][C][=Ring1][#Branch2][N][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Branch2][Ring1][N] | O=c1c2ncn4c2nc2[nH]c5cn12.c15ccc(Cl)cc1.C4CCCO |
CHEMBL1202967 | CNC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(C)c1 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c18c2ccccc2nc2ccccc12.c16ccc7c(C)c1.C45=O.CN4.N56.N78 |
CHEMBL5764713 | CCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C(F)F)[nH]c3n2)nc1C#N | [C][C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][C][Ring1][Branch2][=N][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][#C][C][#N] | c17cc8c2nc%10[nH]c2n1.c19ccc(F)cc1S(C)(=O)=O.c15ccc6nc1C#N.C%10(F)F.CC4.O45.N67.N89 |
CHEMBL1778794 | OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O | [O][C][C@H1][O][C@@H1][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O] | c15ccc2c(c1)Cc1ccc(cc1)OCCCCCC2.C14OC5C(O)C(O)C1O.OC4 |
CHEMBL1543811 | NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | N4C(=S)N1CCc2ccccc21.NS(=O)(=O)c1ccc4cc1 |
CHEMBL3480891 | Cc1ccc(-c2ccnc(NCC(O)c3ccc(O)cc3)n2)c(C)n1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1ccc7c(C)n1.c17ccnc5n1.c16ccc(O)cc1.C4C6O.N45 |
CHEMBL1597250 | CCOc1ccccc1NC(=S)NC(=O)C1CCCCC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc15.C16CCCCC1.N5C(=S)N2.C26=O.CC3.O34 |
CHEMBL4445371 | CCN(Cc1cccc(F)c1)C(=O)Cn1c2ccccc2c2ccccc21 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n16c2ccccc2c2ccccc21.c17cccc(F)c1.C3(=O)C6.N345.CC4.C57 |
CHEMBL5014770 | CCCCCn1cc(C2CCN(C(=O)CC(C)(C)C)CC2)c2ccccc21 | [C][C][C][C][C][N][C][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n14cc5c2ccccc21.C15CCN3CC1.C3(=O)CC(C)(C)C.CCCCC4 |
CHEMBL244798 | C[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCCC(c3cc(Cl)cc(Cl)c3)O2)O[C@H]1n1cnc2c(N)ncnc21 | [C][C@@][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=C][C][O][P][=Branch1][C][=O][O][C][C][C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][#C][O][C@H1][Ring2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2] | n16cnc2c(N)ncnc21.CC1(O)C6OC5C1O.O4P1(=O)OCCC7O1.c17cc(Cl)cc(Cl)c1.C45 |
CHEMBL3544868 | CC(C)(Oc1ccc(C(O)c2ccc(Cl)cc2)cc1)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | [C][C][Branch1][C][C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][O][C][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O] | C15OC7C(O)C(O)C1O.c16ccc8cc1.c19ccc(Cl)cc1.CC4(C)C3=O.C89O.C7(=O)O.O46.O35 |
CHEMBL4923286 | O=C([C@@H]1CCCN1C(=O)c1cncs1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | C14CCCN13.N12CCCCC1.c15cncs1.O=C24.C35=O |
CHEMBL2113623 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)[C@H](O)[C@@H]1O | [C][C][N][C][=Branch1][C][=O][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][=C][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O] | n1%11cnc2c9ncnc21.C1%10OC%11C(O)C1O.C8(C)(C)C.C4%10=O.C56=O.CC7.N47.N59.N68 |
CHEMBL5795448 | CN1CCN(Cc2cccc([C@H]3C[C@@H]3NC(=O)CN3CN(c4ccccc4)C4(CCN(C(=O)c5cnc6[nH]ncc6c5)CC4)C3=O)c2)CC1 | [C][N][C][C][N][Branch2][=Branch1][#Branch2][C][C][=C][C][=C][C][Branch2][Branch1][=N][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][C][Ring1][Branc... | N1%13CN%10C2(CCN8CC2)C1=O.c1%12cnc2[nH]ncc2c1.CN1CCN9CC1.c1%14cccc%15c1.c1%10ccccc1.C1%15CC1%11.C7(=O)C%13.C8%12=O.C9%14.N7%11 |
CHEMBL4905771 | O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)Nn2cnnc2)CC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][C@H1][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][C][C][Ring1][=C] | O=c1c2ccccc2nnn14.C3(=O)Nn1cnnc1.C15CCC3CC1.C45 |
CHEMBL4284062 | O=c1cc(-c2cccc(CCl)c2)oc2ccc3ccccc3c12 | [O][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2] | O=c1cc5oc2ccc3ccccc3c12.c15cccc4c1.C4Cl |
CHEMBL5220031 | CCCCCCCCNC(=O)Oc1cc(OC(=O)NCCCCCCCC)cc(OC(=O)NCCCCCCCC)c1 | [C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][=C][Ring2][Ring1][=C] | CCCCCCCC3.c1%11cc%12cc%13c1.C4CCCCCCC.C5CCCCCCC.C28=O.C69=O.C7%10=O.N83.O2%11.O6%12.N94.O7%13.N%105 |
CHEMBL6043142 | Cc1cccc(NC(=O)Nc2ccc(-c3nc(C)n4c(CN5CCNCC5)cnc(N)c34)c3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][Branch1][C][C][N][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][N][=C][Branch1][C][N][C][=Ring2][Ring1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1][=C][Ring2][R... | c1%12nc(C)n2c%11cnc(N)c12.c1%10ccc%12c2ccccc12.Cc1cccc9c1.N18CCNCC1.C67=O.N69.N7%10.C8%11 |
CHEMBL5081883 | CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][#Branch1][N][C][=C][Branch2][Ring1][N][C][=C][N][=C][NH1][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=N][=C][Ring1][P][C][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N] | c1%10cnc2[nH]cc%11c2c1.c1%11cccc(C#N)c1.N17CCC9CC1.n19cc%10cn1.CC8(C)C.C67=O.O68 |
CHEMBL3617346 | CN(C)CCCNc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12 | [C][N][Branch1][C][C][C][C][C][N][C][=N][C][=N][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16ncnc2cc8sc12.c18ccc7cc1.C4CC5.C7(F)(F)F.CN4C.N56 |
CHEMBL1994425 | C(#C[C@@]12CCC[C@@H]1NCO2)c1ccc2c(c1)OCO2 | [C][#Branch1][=C][#C][C@@][C][C][C][C@@H1][Ring1][Branch1][N][C][O][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C(#CC12CCCC1NCO2)c1ccc2c(c1)OCO2 |
CHEMBL3144720 | Cc1ncccc1Cn1[nH]c2ccccc2c1=O | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n13[nH]c2ccccc2c1=O.Cc1ncccc14.C34 |
CHEMBL1421846 | Cc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=C][N+1][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][N][Ring1][=N][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c15c[n+](CC4=O)c2n1CCC2.Cc1ccc5cc1.c14cccs1 |
CHEMBL5823312 | CC(C)c1c(-c2ccncc2)[nH]c2ncnn2c1=O | [C][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#C][=O] | c13c4[nH]c2ncnn2c1=O.c14ccncc1.CC3C |
CHEMBL508992 | COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=N][=C][Ring1][#Branch1][O][C@@H1][Ring1][N][C][O][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=N] | c15cc2c(cc16)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4.CO5.O6C |
CHEMBL5890654 | O=C(O)C1CCCC(COc2ccc(-c3ccn[nH]3)nc2)C1 | [O][=C][Branch1][C][O][C][C][C][C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][N][=C][Ring1][O][C][Ring2][Ring1][Ring1] | C16CCCC7C1.c15ccc8nc1.c18ccn[nH]1.O=C6O.C47.O45 |
CHEMBL4761367 | COc1cc(-c2nnc3n2N=C(NCc2ccc(Br)cc2)CS3)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=N][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][S][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] | c19nnc2n1N=C(N7)CS2.c14cc9cc5c16.c18ccc(Br)cc1.CO4.C78.O5C.O6C |
CHEMBL4910125 | CCN(Cc1ccc2[nH]ccc2c1)S(=O)(=O)CC1CCC1 | [C][C][N][Branch1][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2] | c17ccc2[nH]ccc2c1.S5(=O)(=O)C6.C16CCC1.N345.CC3.C47 |
CHEMBL3654625 | O=C(NC1COCCN(CCc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][O][C][C][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][C][=C][C][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring1][#C] | c17ccc2[nH]nc9c2c1.C16COCCN5C1.c18ccccc1F.c19ccncc1.O=C47.C5C8.N46 |
CHEMBL3581219 | Oc1ccc(/C=N\NC(=S)NC2CCCCC2)c(O)c1 | [O][C][=C][C][=C][Branch1][P][/C][=N][\N][C][=Branch1][C][=S][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Oc1ccc(C=NNC(=S)N3)c(O)c1.C13CCCCC1 |
CHEMBL3560949 | COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1 | [C][O][C][=C][C][=C][C][=C][Branch1][O][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][P][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S... | c17ccc2c3c(n(C)c2c1)C(CO)N4CC31CCN5CC1.c18cccc(F)c1.C49=O.C19CC1.C56=O.CO7.N68 |
CHEMBL4931379 | Cc1nc(-c2cccs2)sc1CNS(=O)(=O)N(C)C | [C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nc5sc14.N3S(=O)(=O)N(C)C.c15cccs1.C34 |
CHEMBL2296660 | CCOC(=O)/N=c1/c2c(ncn1NC(=O)OCC)NC1=C(CCCC1)C2c1ccccc1 | [C][C][O][C][=Branch1][C][=O][/N][=C][/C][=C][Branch1][=C][N][=C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][N][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)N=c1c2c(ncn1NC4=O)NC1=C(CCCC1)C2c1ccccc1.CC5.O35.O46.C6C |
CHEMBL2297007 | NC(=O)[C@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1 | [N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][... | C1%10CC(=O)NS1(=O)=O.c17ccc%10cc1.NC(=O)C5C7.C3(=O)C6C8.c18ccccc1.c19ccccc1.C4(=O)CC9.N35.N46 |
CHEMBL3400229 | CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cncnc1)c1ccc(-c2ccccc2)cc1 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | CCC(C)C(N)C4.c15ccc8cc1.c17cncnc1.c18ccccc1.C16CC17.N345.C36=O |
CHEMBL3609171 | Clc1ccc(Nc2nc(N3CCNCC3)nc3ccccc23)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c14nc5nc2ccccc12.Clc1ccc6cc1.N15CCNCC1.N46 |
CHEMBL1214313 | C=C[C@@H]1CN2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCCN3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C | [C][=C][C@@H1][C][N][C][C][C@@][Branch2][Ring1][Branch2][C][N][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][Branch2][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1... | C=CC1CN2CCC3(CNc4c3ccc(O)c46)C2CC15.C5C1c2[nH]c3ccccc3c2CCN1C.C16CCCN1C |
CHEMBL4966097 | CNC(=O)c1noc(Cn2ncc(N(C)Cc3ccccc3)cc2=O)n1 | [C][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][N][=C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O][=N][Ring2][Ring1][=Branch1] | n18ncc6cc1=O.c17noc9n1.c1%10ccccc1.C47=O.N56C.CN4.C89.C5%10 |
CHEMBL4452677 | C[C@@H]1O[C@H](O)C[C@@](C)(NC(=O)CCC(=O)O)[C@H]1O[C@@H]1C[C@@](C)(N)[C@@H](O[C@H]2CC[C@H](OC(=O)c3cc(Cl)c[nH]3)[C@@H](C)O2)[C@H](C)O1 | [C][C@@H1][O][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][S][O][C@@H1][C][C@@][Branch1][C][C][Branch1][C][N][C@@H1][Branch2][Ring1][=C][O][C@H1][C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1... | CC1OC(O)CC%11(C)C18.C16CC(C)(N)C9C(C)O1.C17CCC%10C(C)O1.C5(=O)CCC(=O)O.c1%12cc(Cl)c[nH]1.C4%12=O.N5%11.O68.O79.O4%10 |
CHEMBL4115096 | CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OC(C)C)cc3)C2)cc1 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][O][C@@H1][C][C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c1%11ccc7cc1.c1%10ccc8cc1.C16CCN%10C1.C4(=O)C%11C.C5(C)C.CC9.N49.O67.O58 |
CHEMBL4862465 | O=C(NO)c1ccc(CN2CC3(CCOC3)C2)c(F)c1 | [O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch1][S][C][N][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][S] | c15ccc6c(F)c1.N14CC2(CCOC2)C1.O=C5NO.C46 |
CHEMBL4237365 | CC(C)Cc1ccc(-c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=Branch2] | c17nc2cc(C#N)ccc2n14.c15ccc7cc1.c16ccccc1Cl.CC(C)C5.C46 |
CHEMBL317853 | O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3CCN(c4ccc(Cl)cc4)CC3)c(F)cc2c1=O | [O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][#C][=... | c18cn9c2c5c6c(F)cc2c1=O.N16CCN7CC1.c17ccc(Cl)cc1.O5C(F)F.O=C8O.C19CC1 |
CHEMBL1590083 | COC(=O)c1cc(S(=O)(=O)Nc2cccc(OC)c2)cn1C | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][N][Ring1][P][C] | c17cc(S5(=O)=O)cn1C.c16cccc4c1.C37=O.CO3.N56.O4C |
CHEMBL3728556 | Cn1cc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cn1 | [C][N][C][=C][Branch2][Ring1][O][C][=C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][N][C][=N][Ring1][S][C][=N][Ring2][Ring1][Branch1] | c15cn2c6cnc2cn1.c16ccc(O)cc1.Cn1cc5cn1 |
CHEMBL187181 | COc1ccccc1N1CCN(c2nc3ncccc3cc2C#N)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][#N][C][C][Ring2][Ring1][C] | c15nc2ncccc2cc1C#N.c14ccccc16.N16CCN5CC1.CO4 |
CHEMBL5432251 | Cc1cccc(C2c3ccsc3CCN2C(=O)CNCCC(C)C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2] | Cc1cccc(C2c3ccsc3CCN24)n1.C6CC(C)C.C4(=O)C5.N56 |
CHEMBL332388 | CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][=N][C][Branch2][Ring1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][C][=C][Ring1]... | c1%12c(F)c9nc%10c1F.c1%14cc(C(=N)N)ccc1O.c1%13cccc6c1.C15CC%11CN1.C45=O.C76=O.N7(C)C.CC8.O48.O%11%12.O9%13.O%10%14 |
CHEMBL5793259 | NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H]2CCCC3(CC3)C2)c2cnccc12 | [N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][N][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1] | c18nn9c2cnccc12.C16CCCC2(CC2)C1.N14C7CC2CC21.C9C4=O.NC8=O.C57=O.N56 |
CHEMBL3890573 | CCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1] | c14ccc2c(c1)-c1c(c5nn16)CC2.c16ccc(S(N)(=O)=O)cc1.CCC3=O.C5(N)=O.N34 |
CHEMBL2029096 | OC[C@@H]1O[C@H](Oc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)[C@@H](O)[C@H](O)[C@H]1O | [O][C][C@@H1][O][C@H1][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O] | c18c2ccccc2nc2ccccc12.C19OC5C(O)C(O)C1O.c16ccc7cc1.OC9.O56.N78 |
CHEMBL331002 | NCC(=O)NCC(=O)Nc1ccccc1S(N)(=O)=O | [N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] | c15ccccc1S(N)(=O)=O.NCC2=O.C4C3=O.N24.N35 |
CHEMBL3651716 | O=P(O)(O)CCCNCc1ccc(-c2ccccc2)c(-c2ccccc2)n1 | [O][=P][Branch1][C][O][Branch1][C][O][C][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15ccc7c6n1.O=P(O)(O)CCC3.c17ccccc1.c16ccccc1.N34.C45 |
CHEMBL2221048 | NCCC[C@H](N[C@@H](CNC(=O)NCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccccc1 | [N][C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | NCCCC7C6=O.c1%12ccccc1.c13ccccc1.c14ccccc1.C8(C9)C3.C25=O.N78.N29.N5%10.C%10%12.N6%11.C%114 |
CHEMBL5075671 | COc1c(/C=C/C(=O)c2ccc3ccccc3n2)cc(OC)c2occc12 | [C][O][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Branch1][Ring1][O][C][C][O][C][=C][C][Ring2][Ring1][=Branch2][=Ring1][Branch1] | c14c(C=7)cc5c2occc12.c16ccc2ccccc2n1.C=7C6=O.CO4.O5C |
CHEMBL4993351 | Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=N] | Cc1cc(C)c2nc7sc2c1.c18ccc(S6(=O)=O)cc1.N16CCCCCC1.C58=O.N57 |
CHEMBL1365902 | Cc1ccc(C)c(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch2][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Branch1][C][N][=O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=C] | c18cc6c2ccccc2n1.Cc1ccc(C)c8c1.c15sc(C)c(C)c17.C46=O.C7(N)=O.N45 |
CHEMBL1950748 | Cn1c2c(c3cccc(S(=O)(=O)c4ccccc4)c31)C1CCC(C2)N1 | [C][N][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Ring2][Ring1][C][C][C][C][C][Branch1][Branch1][C][Ring2][Ring1][=Branch1][N][Ring1][=Branch1] | Cn1c2c(c3cccc(S(=O)(=O)c4ccccc4)c31)C1CCC(C2)N1 |
CHEMBL5752356 | Cc1nc2c(-c3nnc[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)cc(F)c12 | [C][C][=N][C][=C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][N][Ring1][Branch2] | Cc1nc2c6cc4cc2n15.c15ccnc2cc(F)cc(F)c12.N14CCOCC1.c16nnc[nH]1 |
CHEMBL3480321 | CC(C)C[C@@H](CO)n1cc(-c2cncnc2)nn1 | [C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][O] | CC(C)CC3CO.n13cc4nn1.c14cncnc1 |
CHEMBL5423140 | Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17c[nH]c2ccccc12.Cc1ccc6cc1.C45=O.N46.N57 |
CHEMBL2381721 | COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C@H1][C][C][C][C@@H1][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][S][C][C@@H1][Branch1][C][O][C][O][C][=C][Ring2][Ring1][=N] | C17CCCC8N16.c14ccc9cc1.c1%10ccc5cc1.C6C(O)CO.C9C7.C8C%10.CO4.O5C |
CHEMBL588598 | O=C(Nc1cccc(-c2ccc(CN3CCCC3)cc2)c1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16cccc9c1.c19ccc8cc1.c17ccc(Cl)cc1.N15CCCC1.O=C47.N46.C58 |
CHEMBL4094925 | NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)c(=O)oc2c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | c16ccc2cc9c(=O)oc2c1.c19ccc7cc1.c18ccccc1.NS(=O)(=O)O6.C5(=O)C8.N57 |
CHEMBL5496483 | O=C(NCC#Cc1ccccc1)NNC(=O)c1cccnc1 | [O][=C][Branch1][=N][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | C3C#Cc1ccccc1.O=C2NNC4=O.c14cccnc1.N23 |
CHEMBL1451669 | Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O][Ring2][Ring1][=Branch2] | C16CCC(=O)N7C1.Cc1ccc8o1.c19ccccc1.N45C.C46=O.C7C9.C58 |
CHEMBL3696383 | CC(C)[C@H](CO)NCc1nc(C2CCCC3(C2)OCCO3)ccc1F | [C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C][C][=N][C][Branch1][P][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][F] | C17CCCC2(C1)OCCO2.c16nc7ccc1F.CC(C)C4CO.N45.C56 |
CHEMBL1436381 | COc1ccc(OC)c(Nc2nc3ccccc3n3c(C)nnc23)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c16nc2ccccc2n2c(C)nnc12.c14ccc5c7c1.CO4.O5C.N67 |
CHEMBL1887638 | O=C(Cc1cc2ccccc2o1)NCc1ccc(F)cc1 | [O][=C][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cc2ccccc2o1.c16ccc(F)cc1.O=C3C5.N34.C46 |
CHEMBL4457460 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C(C)(C)[C@@H]3CC[C@]12C | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Rin... | C19CCC2(C)C1C(O)CC1C3(C)CCC7C(C)(C)C3CCC12C.C6(C)(C)CCCC9(C)O.c18ccc([N+](=O)[O-])cc1.C58=O.CO6.O57 |
CHEMBL2036486 | O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)C2(O)CC(=O)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 | [O][=C][Branch2][=Branch1][=Branch2][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C... | C1%15(O)CC(=O)C(O)C(O)C1O.C16OC%12C%13C(O)C1O.c1%14ccc(O)cc17.c15ccccc1.c14ccccc1.O=C34.C8%15=O.C95=O.O3%10.C%106.O%12%14.C%117.O8%11.O9%13 |
CHEMBL3451511 | CC(C)(Oc1ccc2c(c1)CCCC2=O)C(=O)NCc1ccco1 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c15ccc2c(c1)CCCC2=O.CC4(C)C3=O.c17ccco1.O45.N36.C67 |
CHEMBL5412052 | CCCCn1cc(C(=O)NCc2ccc(CN)cc2)c(=O)c2ccc(N3CCOCC3)cc21 | [C][C][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][=N] | n18cc7c(=O)c2ccc6cc21.c19ccc%10cc1.N16CCOCC1.CCCC8.C47=O.N45.C59.C%10N |
CHEMBL2107799 | CC(C)(C)n1ncc(OCc2ccc(COCC[18F])cc2)c(Cl)c1=O | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][O][C][C][18F][C][=C][Ring1][O][=C][Branch1][C][Cl][C][Ring2][Ring1][Ring2][=O] | n17ncc6c(Cl)c1=O.c18ccc9cc1.CC7(C)C.C5C[18F].O36.C38.C49.O45 |
CHEMBL15968 | Oc1cc(-c2ccccc2)nc2cc(Cl)ccc12 | [O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1] | Oc1cc3nc2cc(Cl)ccc12.c13ccccc1 |
CHEMBL5017963 | Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)c2ccncc2Cl)c1C | [C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][#Branch1][C] | Cc1nn6c4c1C.c16ccc(Cl)c(Cl)c1.c15ccncc1Cl.C35=O.N34 |
CHEMBL277869 | O=C1Nc2ccccc2C1(O)c1cc(Cl)ccc1O | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | O=C1Nc2ccccc2C1(O)c1cc(Cl)ccc1O |
CHEMBL4965753 | Cc1cc(NC(=O)CN(C)[C@H]2CCCN(Cc3noc(C)n3)C2)on1 | [C][C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=N][O][N][=Ring2][Ring1][Branch2] | C18CCCN6C1.Cc1cc7on1.c19noc(C)n1.C4(=O)C5.N58C.N47.C69 |
CHEMBL4164354 | CC(C)c1ccc(CN(Cc2cccc(C(F)(F)F)c2)c2cccc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][S][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branc... | c1%10cccc(S9(=O)=O)c1.c1%11ccc%12cc1.c1%13cccc%14c1.c15cccc6c1.C%14(F)(F)F.C6(F)(F)F.CC%11C.N47%10.C4%12.C7%13.N89.C85 |
CHEMBL5005619 | Cn1cc(C(=O)N2CC[C@](C)(O)[C@@H](O)C2)c2ccccc21 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1cc4c2ccccc21.N13CCC(C)(O)C(O)C1.C34=O |
CHEMBL5795627 | O=[N+]([O-])c1ccc(N2CCN(C3Cc4ccccc4C3)CC2)cc1NC(c1ccccc1)c1ccccc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=[N+]([O-])c1ccc6cc17.C18Cc2ccccc2C1.N16CCN8CC1.c19ccccc1.c1%10ccccc1.C59%10.N57 |
CHEMBL4075124 | CCOc1cc(NC(=O)CCCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2 | [C][C][O][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | c16cc8cc2c1OCC([N+](=O)[O-])=C2.C3(=O)CCCCC7.C4(=O)C(N)C9.c19ccccc1.CC5.O56.N38.N47 |
CHEMBL564037 | Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc(CC(=O)O)cc1Cl | [C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl] | C126CC3CC(CC(C3)C1)C2.Cc1cc(O)c6cc17.c17ccc5cc1Cl.C5C(=O)O |
CHEMBL210562 | COc1ccccc1CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c13ccccc16.N14CCN5CC1.c18ccc(Cl)cc1.c17ccccc1.C578.CO3.C46 |
CHEMBL3981619 | C[C@@]12C(=O)N(CCC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1 | [C][C@@][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@][Ring1][N][Branch1][C][C][C@H1][C][C][C@@H1][Ring1][P][O][Ring1][Branch1] | CC12C(=O)N3C(=O)C1(C)C1CCC2O1.C3CC(N)=O |
CHEMBL5495622 | Cc1ncsc1CCOc1nc2cc(Cl)c(Cl)cc2nc1NC(C)C | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][=C][Ring1][N][N][C][Branch1][C][C][C] | c14nc2cc(Cl)c(Cl)cc2nc16.Cc1ncsc17.C7C3.C5(C)C.O34.N56 |
CHEMBL4450149 | Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)cs5)cc4)c12)CCC3 | [N][C][=N][C][=N][C][C][=C][Branch2][Ring2][#C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=Ring2][Ring1][Branch2][C][C][C][Ring2][Ring... | Nc1ncnc2c3c(n%10c12)CCC3.c1%10ccc9cc1.c17nc8cs1.C9C6=O.C8(F)(F)F.N67 |
CHEMBL5077720 | CC(=O)Nc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S] | c14cc5cc6c1.n16cnc(C)c1.C5(F)(F)F.CC3=O.N34 |
CHEMBL6165712 | COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@](F)(CCc3ccc4c(n3)NCCC4)C2)c1 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring2][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][C][C][C@][Branch1][C][F][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=C] | c19ccc2c(n1)NCCC2.c17cccc%11c1.C%11(C8)CC(=O)O.N18CCC%10(F)C1.C5C6.C%10C9.CO5.O67 |
CHEMBL1289802 | CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O | [C][O][/N][=C][\C][N][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch2][/C][Branch1][C][N][=N][\O] | c15c(F)cc2c(=O)c6cn3c2c1OCC3C.CON=C1CN5CC1C(N)=NO.C6(=O)O |
CHEMBL106910 | O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13 | [O][=C][C][C][C@@H1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@@][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@@H1][Ring2][Ring1][=Branch1][Ring1][#Branch2] | O=C1CCC2CN4CCC23c2cccc(O)c2OC13.C15CC1.C45 |
CHEMBL1578502 | N#Cc1c(N)nc2c(c1-c1ccccc1)CCC2 | [N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch1][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][N] | N#Cc1c(N)nc2c(c13)CCC2.c13ccccc1 |
CHEMBL3309584 | CN1CCN(C(=O)[C@H](Cc2ccccc2)Nc2ccnc3cc(Cl)ccc23)CC1 | [C][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][N] | c16ccnc2cc(Cl)ccc12.CN1CCN4CC1.C4(=O)C5C7.c17ccccc1.N56 |
CHEMBL1081598 | NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(N)=O | [N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | NC(=O)CCC5C(N)=O.C2(=O)C6C8.c18ccccc1.C3(=O)C7CO.c19ccccc1.C4(=O)CC9.N25.N36.N47 |
CHEMBL3452868 | CCC(=O)NC(CC(C)C)c1cccs1 | [C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | C34CC(C)C.c14cccs1.CCC2=O.N23 |
CHEMBL4063551 | C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12 | [C][C@H1][C@@H1][Branch2][Ring1][=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][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cncc2ccccc12.CC1C9OC(=O)N14.c19cc6cc7c1.C6(F)(F)F.C7(F)(F)F.C34=O.N35.C58 |
CHEMBL3468568 | O=C(NCc1nnc2n1CCCCC2)N1CCC2(CCCCC2)C1 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | c16nnc2n1CCCCC2.N14CCC2(CCCCC2)C1.O=C34.N35.C56 |
CHEMBL5173133 | O=C1NC(Nc2ccc(-c3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2 | [O][=C][N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][/C][Ring2][Ring1][C][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C=5c1ccc2c(c1)OCO2.O=C1NC(N4)=NC1=5.c14ccc6cc1.c16ccccc1 |
CHEMBL1094790 | Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][P] | Cc1cc9cc(C)c1.c18cc5ccc1%10.C79CC(C)C.c16ccccc1.C%10CC(=O)O.C48=O.N47.O56 |
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