ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4937899 | CN(C)C1(CNC(=O)c2ccccc2)CCCC1 | [C][N][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][#C] | C147CCCC1.c16ccccc1.CN4C.C36=O.C57.N35 |
CHEMBL4937900 | O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S] | c19ccc2c(c1)OCCO2.c16cccc8c1.C17CC(=O)N9C1.C8(F)(F)F.O=C45.N46.N57 |
CHEMBL4937901 | CCCCc1noc(Cn2cc([C@H](O)c3ccccc3)cn2)n1 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][=N][Ring2][Ring1][Ring1] | c15noc6n1.n14cc7cn1.c18ccccc1.CCCC5.C78O.C46 |
CHEMBL1365029 | CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1 | [C][C][S][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][=Branch2] | c19nn7cc1C=6.c18ccc9cc1.c17ccccc1.C=6(C#N)C4=O.CC5.S58.N4C |
CHEMBL4937956 | Cn1ccc(NCC(C)(C)CCC#N)n1 | [C][N][C][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][=N][Ring1][=C] | C2C(C)(C)CCC#N.Cn1ccc3n1.N23 |
CHEMBL4937957 | O=C(Cc1ccc(Br)cc1)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=N][Ring1][P] | c19ccc2c(c1)OCO2.c18ccc(Br)cc1.c17cc6ncn1.O=C4C8.N47.O56.C59 |
CHEMBL4937958 | CC[C@H](C)NS(=O)(=O)c1ccc(C)cc1C | [C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | S3(=O)(=O)c1ccc(C)cc1C.CCC2C.N23 |
CHEMBL4937959 | CC(C)c1ncsc1C(=O)NC1CCCC1CNS(C)(=O)=O | [C][C][Branch1][C][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ncsc16.C15CCCC18.S4(C)(=O)=O.CC7C.C26=O.N25.C38.N34 |
CHEMBL4937960 | COC(=O)c1cnc2c(c1)n(Cc1coc(C)n1)c(=O)n2CC(C)C | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][Branch1][C][C][C] | c14cnc2c(c1)n5c(=O)n26.c17coc(C)n1.C6C(C)C.C34=O.CO3.C57 |
CHEMBL4937961 | CCCCC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][P] | c17ccc2c(c1)OCO2.CCCCC4=O.c19nnc8s1.C58=O.N46.C69.N57 |
CHEMBL1365030 | Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCCC(C)C1.Cc1nnsc16.C36=O.N35 |
CHEMBL1365031 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccc8cc1.c1%10ccc9cc1.S7(C)(=O)=O.N456.C3%10=O.CC4.C5C.N38.N79 |
CHEMBL1365032 | COc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc8cc16.c17ccc(C)cc1C.N14CCN7CC1.C48=O.CO5.O6C |
CHEMBL4938015 | Cn1nccc1CC(=O)N1CCOC[C@H]1C1CCC1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | N12CCOCC14.Cn1nccc13.C3C2=O.C14CCC1 |
CHEMBL4938016 | COc1ccc(-n2nnc3c(=O)n(CC(=O)NCCc4ccccc4)cnc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] | n1%11nnc2c(=O)n9cnc21.c16ccc%11cc17.c1%10ccccc1.C9C5=O.C8C%10.CO6.N58.O7C |
CHEMBL4938017 | CN(Cc1ccccc1)C(=O)C1C(c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1... | C19C5OC(=O)N1%11.c15ccc8cc1.c1%10ccc(F)cc1.c1%12ccccc1.c1%13ccccc1.CN47.C49=O.C6%10=O.C7%12.N68.C%11%13 |
CHEMBL4938018 | COCCN(Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)N1CCOCC1 | [C][O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc6c7c1.C%11C5C2=O.c18ccccc1.N12CCOCC1.C4C9.N9%10%11.CO4.C%103.O6C.O7C.O58 |
CHEMBL4938019 | O=C(NCC1CCN(Cc2nnc(-c3ccccc3)o2)CC1)[C@H]1CCCO1 | [O][=C][Branch2][Ring1][P][N][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][C][C@H1][C][C][C][O][Ring1][Branch1] | C19CCN6CC1.c18nnc%10o1.c1%10ccccc1.C17CCCO1.O=C47.N45.C59.C68 |
CHEMBL4938020 | C[C@@H](CCc1ccc(F)cc1)C(=O)Nc1cc2n(n1)CCN(C)C2=O | [C][C@@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O] | c14cc2n(n1)CCN(C)C2=O.CC(CC5)C3=O.c15ccc(F)cc1.N34 |
CHEMBL4938021 | C[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)NCC#N | [C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][#N] | c14ccc(Cl)cc1Cl.CC(C4)C2=O.C3C#N.N23 |
CHEMBL4938022 | Cc1nc(COc2nc(C(C)(C)C)no2)cs1 | [C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][S][Ring1][S] | Cc1nc5cs1.c14nc6no1.C6(C)(C)C.C35.O34 |
CHEMBL4938023 | O=C(c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1)N1CCOCC1 | [O][=C][Branch2][Ring2][Ring2][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17ccc6cc1.N14CCOCC1.C6(F)(F)F.O=C45 |
CHEMBL1090911 | O=C(Cc1ccccc1)Nc1ccc2[nH]nc(C3CC3c3ccccc3)c2c1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=C][Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2[nH]nc7c2c1.c16ccccc1.c18ccccc1.O=C4C6.C17CC18.N45 |
CHEMBL1367100 | O=C(Nc1cc(Cl)cc(Cl)c1)C1C2C=CC3(O2)C1C(=O)N(CCCN1CCOCC1)C3C(=O)NC1CCCCC1 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C1%10C2C=CC3(O2)C1C(=O)N%11C39.c17cc(Cl)cc(Cl)c1.N16CCOCC1.C18CCCCC1.C%11CC6.O=C4%10.C59=O.N47.N58 |
CHEMBL1877121 | Cc1cc(C)cc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3oc4ccccc4c32)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][C] | n17c(=O)n8c(=O)c2oc3ccccc3c21.Cc1cc6cc(C)c1.c18cc(C)cc(C)c1.C5(=O)C7.N56 |
CHEMBL1877122 | CC1=CC(C)(C(Cl)Cl)C(C)=CC1=O | [C][C][=C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][C][Branch1][C][C][=C][C][Ring1][O][=O] | CC1=CC2(C)C(C)=CC1=O.C2(Cl)Cl |
CHEMBL4938091 | O=C(NC1CCCCCCC1)c1nnc(-c2ccccc2)o1 | [O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | C14CCCCCCC1.c15nnc6o1.c16ccccc1.O=C35.N34 |
CHEMBL1877123 | Brc1ccccc1-c1cnco1 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][O][Ring1][Branch1] | Brc1ccccc12.c12cnco1 |
CHEMBL1368874 | CCCc1nc(NCc2ccc3c(c2)OCO3)c2nnn(Cc3ccccc3Cl)c2n1 | [C][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][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=N][Ring2][Ring1][N] | c17nc5c2nnn6c2n1.c18ccc2c(c1)OCO2.c19ccccc1Cl.CCC7.N45.C48.C69 |
CHEMBL1368876 | CC1=CCC2C(=O)N(c3ccc4ccccc4n3)C(=O)C2C1 | [C][C][=C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][P][C][Ring2][Ring1][Branch1] | CC1=CCC2C(=O)N5C(=O)C2C1.c15ccc2ccccc2n1 |
CHEMBL4938146 | O=c1c2ccccc2nnn1CN1CCOC2CCCCC21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | O=c1c2ccccc2nnn13.C3N1CCOC2CCCCC21 |
CHEMBL4938147 | CC1CC(C(=O)NCc2nnc(C3CCOC3)[nH]2)CC(C)(C)C1 | [C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][NH1][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][=Branch1] | CC1CC6CC(C)(C)C1.c17nnc8[nH]1.C18CCOC1.C46=O.N45.C57 |
CHEMBL4938148 | CC[C@@H](Cc1ccccc1)N(CC)C(=O)c1c[nH]c(C)cc1=O | [C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O] | c15c[nH]c(C)cc1=O.c16ccccc1.CCC3C6.N234.C25=O.C4C |
CHEMBL4938149 | COc1cc([C@H](C(=O)Nc2c(C)cccc2C)N(Cc2ccco2)C(=O)c2ccc(-n3cnnn3)cc2)ccc1O | [C][O][C][=C][C][Branch2][Branch1][=Branch1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][... | c17cc%13ccc1O.c1%10c(C)cccc1C.c1%11ccc5cc1.C8%13C4=O.c1%12ccco1.n15cnnn1.N689.C6%11=O.CO7.N4%10.C9%12 |
CHEMBL1368999 | NC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc5cc1.n15c4ccc16.C4CC(=O)O.c16cccs1.NC3=O |
CHEMBL1369000 | COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]13C | [C][O][C][=Branch1][C][=O][C@@H1][O][C][=Branch1][C][=O][C@H1][O][C@@][Ring1][Ring1][C@@][Ring1][Branch2][Branch1][C][C][C][C][C@@H1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][=Branch1][C][=O][C@][Ring1][S][Ring2][Ring1][Branch1][C] | C15OC(=O)C2OC23C1(C)CCC1C2(C)C=CC(=O)OC(C)(C)C2CC(=O)C13C.C45=O.CO4 |
CHEMBL1369003 | O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch2][Ring1][=N][C][C][C][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][O][=O][O][C][O][Ring1][=Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | n16c(=S)[nH]c2cc3c(cc2c1=O)OCO3.N14CCN5CC1.c15ccc(F)cc1.O=C4CCC6 |
CHEMBL4938213 | CC(C)C1CC(CC(=O)NCC2CS(=O)(=O)CCO2)CCO1 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring1] | C16CS(=O)(=O)CCO1.C15CC7CCO1.C7C3=O.CC5C.N34.C46 |
CHEMBL4938214 | Cc1nc(C)c(S(=O)(=O)NCc2ocnc2C)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=N][C][=Ring1][Branch1][C][S][Ring1][P] | Cc1nc(C)c(S4(=O)=O)s1.c15ocnc1C.N34.C35 |
CHEMBL4938215 | COc1ccc(-c2csc(NC(=O)CN3CCN(c4nccc(OC)n4)CC3)n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C] | c17ccc%12c8c1.N19CCN%11CC1.c1%11nccc6n1.c1%12csc%10n1.C5(=O)C9.CO7.N5%10.O6C.O8C |
CHEMBL4938216 | COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccccc1C(F)(F)F | [C][O][C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c1%10cc2ccc5cc2nc18.c19ccccc1%11.C%11(F)(F)F.C4C6.N367.N8(C)C.C39=O.CO4.C7%10.O5C |
CHEMBL4938217 | CC(C)CN1CC[C@H](N2CCN(c3ccccc3F)CC2)[C@H](CCC(=O)O)C1 | [C][C][Branch1][C][C][C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch2] | N14CCC6C7C1.N16CCN5CC1.c15ccccc1F.C7CC(=O)O.CC(C)C4 |
CHEMBL4938218 | O=C(NCC1CCC2(CC1)OCCO2)C1CC=CC1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][=C][C][Ring1][Branch1] | C16CCC2(CC1)OCCO2.C15CC=CC1.O=C35.N34.C46 |
CHEMBL4938219 | CCc1ocnc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCOC)C2)C1 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][P][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][O][C][Ring1][S] | N13CCCC2(CCC(=O)N6C2)C1.c17ocnc15.C35=O.C6C4.CC7.O4C |
CHEMBL1370385 | O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | O=C(C=3)NNC1=NS(=O)(=O)c2ccccc21.C=3c1ccccc1 |
CHEMBL1370386 | Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][=C] | Cc1ccc%10c6c1.c18ccc9cc1.N19CCN7CC1.C5C4=O.S7(C)(=O)=O.C%10(C)C.O56.N48 |
CHEMBL1370387 | COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][NH1][N][=Ring1][N][=C][Ring2][Ring1][Ring1] | c14ccc(O)c5c1.c16cccc(Br)c1.c15cc6[nH]n1.CO4 |
CHEMBL1370479 | Cc1ccccc1OCCCCn1cnc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.Cc1ccccc14.C3CCC5.O34 |
CHEMBL4938270 | COc1cc(C)nc(N[C@@H](C)c2nc(C)cs2)n1 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=N][Ring1][S] | c13cc(C)nc5n1.c16nc(C)cs1.C46C.CO3.N45 |
CHEMBL4938271 | CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(C)C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C] | c19ccccc13.c15ccccc1.c14ccco1.C%10C7=O.C26=O.N6%10%13.N7%11%12.C%11C5.C%13(C)C.CC8.O89.N23.C%124 |
CHEMBL1370480 | CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1 | [C][C][N][C][=N][C][=C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Ring2] | c15ncc2nc6c(=O)n(C)c2n1.c17ccccc1.C6C7.CC4.N45 |
CHEMBL1370481 | CCc1ccccc1NC(=O)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][C] | N19C(=O)C2C3CCC(C3)C2C1=O.c18ccccc16.c17cccc9c1.C57=O.CC8.N56 |
CHEMBL1370482 | CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S8(=O)(=O)c1ccc(F)cc1.CCC4(C)C.c19cccs1.C2(=O)C5.C3(=O)C7.N356.N24.C69.N78 |
CHEMBL1370483 | CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1 | [C][C][C][N][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] | N13CCC(=O)N5CC1.C5(C4)CC(C)C.c16ccccc1.CCC3.S46 |
CHEMBL4938328 | CC(C)(F)c1cc(NS(=O)(=O)c2cncc(F)c2)no1 | [C][C][Branch1][C][C][Branch1][C][F][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][S] | S3(=O)(=O)c1cncc(F)c1.c15cc4no1.CC5(C)F.N34 |
CHEMBL4938329 | COc1cccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)Nc2ccc(C)cc2)CC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#C][O][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][Ring2][Ring2][C] | c16nc9nc2c1CN4CC2.c17cccc8c1.N19CCC(C)CC1.c1%10ccc(C)cc1.C45=O.CO7.O68.N5%10 |
CHEMBL4938330 | CC(C)(C)c1nnc2n1CCN(Cc1ccc(S(C)(=O)=O)o1)C2 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring1][=Branch2][C][Ring1][S] | c14nnc2n1CCN3C2.c15ccc(S(C)(=O)=O)o1.CC4(C)C.C35 |
CHEMBL4938332 | CCc1nc(C)c(C(=O)N2CCc3[nH]cnc3[C@H]2c2cccnc2)s1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | N14CCc2[nH]cnc2C1c1cccnc1.c16nc(C)c5s1.C45=O.CC6 |
CHEMBL4938333 | Cc1nn(C)c(Cl)c1C(=O)Nc1ccc2ccccc2c1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.Cc1nn(C)c(Cl)c15.C35=O.N34 |
CHEMBL1364903 | CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(C)SC5=NC4=O)cc3)nc2s1 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][N][S][Ring2][Ring1][#C] | C1=8C(=N)N2N=C(C)SC2=NC1=O.c19nn2c(=O)cc%10nc2s1.c17ccc(C=8)cc1.CC9.C6%10.O67 |
CHEMBL1364904 | COc1ccc(-n2cnnc2SC(C)c2nc(O)c3c(C)c(C)sc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=N][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch2] | c16nc(O)c2c(C)c(C)sc2n1.c14ccc7cc1.n17cnnc18.C56C.CO4.S58 |
CHEMBL1364906 | O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl | [O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][Cl] | c17cc(Cl)c6cc1Cl.C5(F)(F)C(F)C(F)(F)F.c18c(F)cccc1F.O=C23.C48=O.N24.N37.O56 |
CHEMBL1364907 | Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1Cc1ccccc1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][=C][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc8c(C)n16.c15ccc(C#N)cc1.c18csc4n1.c17ccccc1.N45.C67 |
CHEMBL1365034 | CCOc1ccc(N(CC(=O)NCc2ccccc2)S(C)(=O)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c1%10ccccc1.C6C3=O.S8(C)(=O)=O.N689.CC4.O45.N37.C7%10 |
CHEMBL1365035 | CCC(Oc1ccccc1)C(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c19cc(=O)n2ccccc2n1.c18ccccc17.CCC4C3=O.c16ccccc1.O46.N38.O57.C59 |
CHEMBL1790841 | CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Bran... | CCC(C)C9C7=O.C6(=O)C(N)C(C)C.c14ccc(O)cc1.N17CCCC13.C%12(C4)C(=O)O.C2(=O)C%10.C5(=O)C%11.C83=O.N29.N5%10.N6%11.N8%12 |
CHEMBL1877140 | CCc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCCCC4)ccc23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N] | c19cn2c(n1)sc1cc7ccc12.c18ccc9cc1.C16CCCCCC1.C57=O.CC8.N56 |
CHEMBL4938385 | CCC1(CC)C(=O)NC(=NCCCO)NC1=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][=Branch1][=N][C][C][C][O][N][C][Ring1][=C][=O] | C123C(=O)NC(=NCCCO)NC1=O.CC2.C3C |
CHEMBL4938386 | O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2C(=O)N1CCc1ccccc1 | [O][=C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CN4CC2C(=O)N15.c16ccccc1.c17ccccc1.C5C7.C46 |
CHEMBL4938387 | CC(C)CNC(=O)c1coc(COc2ccc3ncccc3c2)n1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][P][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P] | c16ccc2ncccc2c1.c18coc9n1.CC(C)C7.C48=O.N47.C59.O56 |
CHEMBL4938388 | Cn1nncc1NC(=O)NCc1cnn(CCF)c1 | [C][N][N][=N][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2] | Cn1nncc15.c17cnn6c1.C23=O.C6CF.N25.N34.C47 |
CHEMBL4938389 | COCCN1C[C@@H](NC(=O)c2csc(-c3cccs3)n2)CC1=O | [C][O][C][C][N][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | N18CC6CC1=O.c17csc9n1.c19cccs1.C5C8.C47=O.CO5.N46 |
CHEMBL4938390 | CC12CC(=O)NC1N=C(c1ccccc1O)C2 | [C][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][S] | CC12CC(=O)NC1N=C(c1ccccc1O)C2 |
CHEMBL1877141 | O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)C(C(=O)NC1CCCC1)c1ccco1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c1%10cccnc1.O=C2C3=O.C17CCCC1.C69C4=O.C18CCCC1.c19ccco1.N356.N27.C5%10.N48 |
CHEMBL1091873 | Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring2][O][C@H1][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=O] | Cc1cn8c(=O)[nH]c1=O.c14ccc(Cl)c7c1.C18CC5C6O1.N5C(=S)N4.C7(F)(F)F.C6O |
CHEMBL4938452 | CC1=CCC2COC(c3ccccn3)C1C2 | [C][C][=C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][Ring1][N] | CC1=CCC2COC4C1C2.c14ccccn1 |
CHEMBL4938453 | CCc1c(C)nn(CC(=O)N2CCNC[C@H]2C(=O)N2CCOCC2)c1C | [C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring2][Ring1][#Branch1][C] | c17c(C)nn6c1C.N13CCNCC15.N14CCOCC1.C6C3=O.C45=O.CC7 |
CHEMBL4938454 | Cn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@H](O)COC(C)(C)C)c1Oc1ccc(F)cc1F | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cn1nc4c%12c16.c17ccc(F)cc1F.c14ccccc1.C%10C(O)C3.C5(C)(C)C.N89%10.C1%11CC1.C8%12.C9%11.O35.O67 |
CHEMBL4938455 | CCC1(O)CCC(NC(=O)C23CCCN2CCC3)CC1 | [C][C][C][Branch1][C][O][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C] | C17(O)CCC5CC1.C126CCCN1CCC2.C46=O.CC7.N45 |
CHEMBL4938456 | CN1CCC[C@@H]1CCNC(=O)c1cccc(-c2nc(C(C)(C)C)n[nH]2)c1 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][=C][Ring1][#C] | c15cccc8c1.CN1CCCC16.c18nc7n[nH]1.C7(C)(C)C.C6C4.C35=O.N34 |
CHEMBL4938457 | O=C(NCC1(c2ccsc2)CCOCC1)c1ccno1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][O][C][C][Ring1][O][C][=C][C][=N][O][Ring1][Branch1] | C167CCOCC1.c17ccsc1.c15ccno1.O=C35.N34.C46 |
CHEMBL4938458 | Cc1ccccc1-c1noc(-c2cccnc2NCCc2ccccc2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1ccccc16.c17cccnc14.c16noc7n1.c15ccccc1.C3C5.N34 |
CHEMBL1214162 | CC1(C)OC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)O1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Branch1][P][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1] | CC1(C)OC(=O)C=4C(=O)O1.C=4c1ccc2c(c1)OCO2 |
CHEMBL1369009 | C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O | [C][C@H1][C][C@H1][C@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch1][C][C][C@][Ring1][N][Branch1][C][F][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C16O.O5P(=O)(O)O.C6(=O)C5 |
CHEMBL1369011 | COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)C1=C(C)N4C(=O)NC16.c16ccccc1.C15CC1.CO3.C45 |
CHEMBL1369012 | CN(CC(=O)Nc1ccccc1Oc1ccccc1)Cc1ccccc1F | [C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc13.c18ccccc1F.c14ccccc1.C5C2=O.CN56.N27.O34.C68 |
CHEMBL1369013 | O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCNC2)C1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C@@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCC2(CCCNC2)C1.c15cccc(F)c1.O=C34.N35 |
CHEMBL1369145 | COc1ccc(Cl)cc1NS(=O)(=O)c1cccc2cccnc12 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | S4(=O)(=O)c1cccc2cccnc12.c13ccc(Cl)cc15.CO3.N45 |
CHEMBL1369146 | COc1ccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][#C][O][C] | n1%10cnc2ccc(S8(=O)=O)cc2c1=O.c16ccc9cc17.N18CCC(C)CC1.C5(=O)C%10.CO6.N59.O7C |
CHEMBL4938585 | COc1cccc2ncnc(N3CC(=O)N(C)[C@@H](C)C3)c12 | [C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][Ring1][#C] | c14cccc2ncnc5c12.N15CC(=O)N(C)C(C)C1.CO4 |
CHEMBL4938586 | CCOc1ccc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][N][N][=C][C][=Branch1][Branch2][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2] | n19ncn2nc3c(c2c1=O)CCCC3.c17ccc8cc1.C5(=O)C9.CC6.O67.N58 |
CHEMBL4938587 | Cc1nc(C(C)C)sc1C(=O)N(Cc1ccccn1)Cc1ccco1 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc6sc15.c17ccccn1.c18ccco1.C6(C)C.C25=O.N234.C37.C48 |
CHEMBL1370595 | CCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21 | [C][C][C][C][N][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c7nc2ccccc21.c15cccs1.CCCC6.C7C4.C35=O.N34 |
CHEMBL1370596 | CSc1ccccc1NC(=O)c1c(Br)cnn1C | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C] | c15ccccc13.c14c(Br)cnn1C.C24=O.CS5.N23 |
CHEMBL1370597 | CCCc1nnc(NC(=O)CNc2ccc(F)cc2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][P] | c16ccc(F)cc1.c17nnc5s1.C3(=O)C4.CCC7.N35.N46 |
CHEMBL1370598 | COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12 | [C][O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][#C][O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=C] | c14cc(=O)n(C)c2c5cccc12.C3C(O)C(C)(C)O.CO4.O35 |
CHEMBL1370599 | Cc1ccc(-c2ccnc3c(Br)c(C)nn23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][O][Ring1][#Branch1][C][=C][Ring1][P] | c14ccnc2c(Br)c(C)nn12.Cc1ccc4cc1 |
CHEMBL1370600 | O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccc(Br)cc1 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][O][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | n15nc6ccc1=O.c14ccc(Br)cc1.c16cccs1.O=C3C5.N34 |
CHEMBL1370601 | Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | Cc1ccc2nc8sc2c1.c19nc(C)cc(C)n1.C5(=O)C6.C4(=O)C7.N58.O46.S79 |
CHEMBL1370602 | CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][P][Ring1][#Branch1] | c15cc6nc2ccc(C)cc12.c16ccccc1.C35=O.CC4.O34 |
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