ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1310370 | CC(C)c1ccc(CN2CCC(C(=O)NCc3cccnc3)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c18ccc9cc1.N15CCC7CC1.c1%10cccnc1.CC8C.C47=O.C59.N46.C6%10 |
CHEMBL1310371 | O=C(Cc1ccccc1)NCCC1=CCCCC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C3CC1=CCCCC1.c14ccccc1.O=C2C4.N23 |
CHEMBL1310372 | CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1 | [C][S][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | C7CC4C3=O.C18CCC(C)CC1.N16CCOCC1.C28=O.C5C6.CS7.N24.N35 |
CHEMBL4942210 | Cc1cccc(N(C)S(=O)(=O)c2c(C)n[nH]c2C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=N][Ring2][Ring1][C] | S3(=O)(=O)c1c(C)n[nH]c1C.Cc1cccc4n1.N34C |
CHEMBL4942211 | CCCC1(CCC)C(=N)NC(=O)NC1=O | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][Ring1][O][=O] | C123C(=N)NC(=O)NC1=O.CCC2.C3CC |
CHEMBL1310373 | O=C1NC(=O)C(Nc2cccc3ccccc23)S1 | [O][=C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][P] | c14cccc2ccccc12.O=C1NC(=O)C5S1.N45 |
CHEMBL1310374 | Cn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)c5c(O)c2ccccc21.c14cnccn1.C35=O.N34 |
CHEMBL1310385 | Cc1occc1C(=O)NN=C(S)Nc1ccccc1C(F)(F)F | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C3(=O)NN=C(S)N2.c12ccccc14.Cc1occc13.C4(F)(F)F |
CHEMBL4942272 | CC(C)[C@@H]1CN(C(=O)c2c[nH]c(=O)c3ccccc23)CCCO1 | [C][C][Branch1][C][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][Ring2] | c15c[nH]c(=O)c2ccccc12.C16CN4CCCO1.CC6C.C45=O |
CHEMBL4942273 | CC(C)n1cc([C@]2(O)CCN(c3ccnc(C(=O)O)c3)C2)nn1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][N][C@][Branch1][C][O][C][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring1][#C][N][=N][Ring2][Ring1][Ring2] | C17(O)CCN4C1.c14ccnc5c1.n16cc7nn1.CC6C.C5(=O)O |
CHEMBL4942275 | O[C@H](c1ccccc1)c1nncn1Cc1nnc(-c2ccccc2)s1 | [O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ccccc1.c14nncn13.c15nnc7s1.c17ccccc1.OC46.C35 |
CHEMBL4942276 | COCCN(Cc1ccc(C)s1)C(=O)N[C@@H](C)Cc1ccccn1 | [C][O][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccc(C)s1.c19ccccn1.C7(C)C9.C4C5.N256.C23=O.CO4.C68.N37 |
CHEMBL4942277 | CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3=C(C)OCCO3)CC2)[C@H]1OCc1cccnc1 | [C][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][O][Ring1][#Branch1][C][C][Ring1][#C][C@H1][Ring2][Ring1][#Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N4C1c2ccccc2C2(CCN5CC2)C17.C5(=O)C1=C(C)OCCO1.c18cccnc1.CCC4=O.O67.C68 |
CHEMBL1308433 | Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | Cc1noc(C)c1S5(=O)=O.N15CCC7CC1.N14CCN6CC1.c16ccc(F)cc1.C47=O |
CHEMBL1308434 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(F)cc1 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17c(F)cccc1Cl.Cc1onc7c15.c16ccc(F)cc1.C35=O.N34.C46 |
CHEMBL1306999 | CC(=O)Nc1ccc(C2N=C(S)N(c3ccccc3C(F)(F)F)C(C)=C2C(=O)N2CCOCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=C][C][N][=C][Branch1][C][S][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][S] | C19N=C(S)N7C(C)=C1C5=O.c16ccc9cc1.c17ccccc18.N15CCOCC1.C8(F)(F)F.CC4=O.N46 |
CHEMBL1307001 | CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | n15c(=O)c2c(nc3n2CCCN34)n(C)c1=O.c16ccccc1.CCC5.C46 |
CHEMBL4942327 | O=C(c1ccccn1)N(CCN1CCCC1)C1CCOCC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16ccccn1.C15CCOCC1.N14CCCC1.O=C26.N235.C3C4 |
CHEMBL4942328 | O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][C] | n1%10nnc2ccccc21.c18ccc2c(c1)OCO2.C179CCCCC1.c1%11ccccc1.O=C4C%10.N467.C59=O.C6%11.N58 |
CHEMBL4942329 | Cc1nc(C(C)(C)NC(=O)c2ccn(C)c2C)sc1C | [C][C][N][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][S][C][=Ring2][Ring1][C][C] | Cc1nc6sc1C.c15ccn(C)c1C.C46(C)C.C35=O.N34 |
CHEMBL4942330 | COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NC4CCCCCCC4)C3=O)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C][C][O][C][C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P] | N18C(=O)NC9C1=O.C17CCCCCCC1.c16ccc%11cc1.C1%10%11CCOCC1.C9CC5=O.CO6.C8%10.N57 |
CHEMBL4942331 | CN(CCN(C)C1CCCC1)C(=O)c1csc(N)n1 | [C][N][Branch1][=C][C][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | c16csc(N)n1.C15CCCC1.CN23.C3C4.N45C.C26=O |
CHEMBL1307002 | COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)OC(N)=C(C#N)C13.c13ccccc1F.CO2 |
CHEMBL1307003 | CC(=O)c1cccc(NC(=O)C2=CC(c3ccco3)=NS(=O)(=O)N2C)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | C4(=O)C1=CC(c2ccco2)=NS(=O)(=O)N1C.c16cccc5c1.CC6=O.N45 |
CHEMBL1307004 | COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | c14ccc(S7(=O)=O)cc1.c18ccccc1.N13CCOCC1.C6C3=O.N567.C5C8.CO4 |
CHEMBL1307005 | COC(=O)c1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc5cc1.c17cc[n+]([O-])cc1.C36=O.C47=O.CO3.N45 |
CHEMBL4942401 | CC[C@@H]1OC2(CCN(Cc3ccc(Br)cc3Cl)CC2)NC1=O | [C][C][C@@H1][O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][N][C][Ring2][Ring1][Ring1][=O] | C15OC2(CCN4CC2)NC1=O.c16ccc(Br)cc1Cl.CC5.C46 |
CHEMBL1307135 | O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1cccs1 | [O][=C][Branch2][Ring1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | O=C3CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2.c15cccs1.N34.C45 |
CHEMBL1161706 | CCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O | [C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | CCC(=O)C(O)C(O)C1.O1P(=O)(O)O |
CHEMBL1170627 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCCCN)C(C)(C)C)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][=Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C]... | C9(=O)C(C)CCCCN.CC(C)CC%10C(=O)O.C2(=O)C%11C(C)(C)C.C8(=O)C%13CCC3.c15ccc(O)cc1.C6(=O)C%12C5.C14CCCN18.N3C(=N)N.C74=O.N2%10.N6%11.N7%12.N9%13 |
CHEMBL1171941 | CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S][C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] | c18nc2ccccc2o1.c19cnc(N)c8c1.N16CCC7CC1.n17cc9cn1.CC6=O |
CHEMBL4942457 | Cc1noc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(=O)Nc2ccccc21.Cc1noc(C)c1S3(=O)=O |
CHEMBL1172075 | O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)cn1)N1CCCN(C2CC2)CC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][#C][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] | c15ccc(Cl)c(Cl)c1.N13CCCN6CC1.c17ccc4cn1.O=C37.C16CC1.O45 |
CHEMBL1310540 | O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1cccs1 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | c16cnc(Cl)c(Cl)c1.c17cccs1.O=C3C4.C26=O.O24.N35.C57 |
CHEMBL1310541 | COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] | c1%10c2c(nc3ccccc13)CCN8C2.c16ccc9c7c1.c1%11ccccc1.C5%10=O.CO6.N59.C8%11.O7C |
CHEMBL1310542 | c1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][=N][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccnc2nc5nn12.c1ccc6cc1.n15cccc1 |
CHEMBL4942483 | Cc1noc(C2CN(Cc3ccoc3)C2)n1 | [C][C][=N][O][C][Branch1][P][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][#Branch2][=N][Ring1][#C] | Cc1noc6n1.C16CN4C1.c15ccoc1.C45 |
CHEMBL4942484 | CC(C)N(C)C(=O)[C@@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][C][=Ring1][N][C][Ring1][P] | C18CC(=O)c2sc7nc2C1.C19CCC1.CC6C.N46C.C48=O.C59=O.N57 |
CHEMBL4942485 | CC(C)CN1CCCn2nc(CNC(=O)[C@H](C)Oc3ccccc3)cc2C1 | [C][C][Branch1][C][C][C][N][C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] | N17CCCn2nc9cc2C1.c16ccccc1.C4(=O)C5C.CC(C)C7.C89.N48.O56 |
CHEMBL4942486 | COc1ccc(N2C(=O)N(Cc3cccc(F)c3)S(=O)(=O)c3cccnc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | c14ccc(N2C(=O)N5S(=O)(=O)c3cccnc32)cc1.c16cccc(F)c1.CO4.C56 |
CHEMBL1310543 | CCCN(CCC)C(=O)CSc1nc2ccccc2c(=O)n1CC1COc2ccccc2O1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | c19nc2ccccc2c(=O)n17.C18COc2ccccc2O1.C3(=O)C6.CCC4.N345.C5CC.S69.C78 |
CHEMBL1310544 | NC(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][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][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][C] | c1%11cc(S7(=O)=O)ccc19.c1%10ccc8cc1.N17CCOCC1.N19CCCCC1.C5(=O)C6.NC%10=O.C4%11=O.N58.O46 |
CHEMBL1310545 | O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | O=C1c2ccccc2C(=O)N16.c16ccc(S4(=O)=O)cc1.N14CCN5CC1.c15ccccc1 |
CHEMBL4942537 | CN(Cc1ccccc1)S(=O)(=O)N1C[C@@H]2NCCO[C@H]2C1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][N][C][C][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] | CN3S(=O)(=O)N1CC2NCCOC2C1.c14ccccc1.C34 |
CHEMBL4942538 | CC(C)n1ccnc1-c1cc(O)cc(CC[C@H]2CCCCN2)c1 | [C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][O][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][=C][Ring1][#C] | c16cc5cc(O)c1.n13ccnc16.C14CCCCN1.CC3C.C5C4 |
CHEMBL4942539 | O=C1OCCN1CCn1ccnc1C1CC1 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] | O=C1OCCN13.n12ccnc14.C3C2.C14CC1 |
CHEMBL4942540 | Cc1ccc(C(=O)N2CCC(NC(=O)c3nccnc3NC(=O)c3ccccc3F)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P] | Cc1ccc%10cc1.N14CCC8CC1.c19nccnc17.c1%11ccccc1F.C4%10=O.C59=O.C6%11=O.N58.N67 |
CHEMBL4942541 | CCN1CC[C@@]2(CCC1=O)CN(C(=O)Nc1c(C)cccc1C)CCN2C | [C][C][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][N][Ring2][Ring1][Branch1][C] | N16CCC2(CCC1=O)CN3CCN2C.c15c(C)cccc1C.C34=O.CC6.N45 |
CHEMBL4942542 | O=C(Nc1ccn(-c2ncccc2Cl)n1)N1CC[C@H](O)C1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1] | c16ncccc1Cl.c15ccn6n1.N14CCC(O)C1.O=C34.N35 |
CHEMBL1308449 | O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1nccs1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][N][=C][C][Ring1][Branch1][=C][Branch1][C][O][NH1][Ring1][#Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c16nc2nncc-2c(O)[nH]1.c15nccs1.O=C3C4.S46.N35 |
CHEMBL1308450 | COC(=O)c1ccccc1OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C] | c19ccccc16.N14CCN8CC1.c18ccc7cc1.C5C4=O.C39=O.CO3.O56.O7C |
CHEMBL1308451 | Cc1ccc(C(=O)CSc2nnnn2C(C)C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(C)c1.c16nnnn15.C4(=O)C3.C5(C)C.S36 |
CHEMBL1308453 | C=CCOc1ccccc1C1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c14ccccc1C1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C.C=CC3.O34 |
CHEMBL1308454 | CCCCn1cc2c(c1-c1cccc(C)c1)c(=O)n(C)c(=O)n2C | [C][C][C][C][N][C][=C][C][=Branch1][#C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P][C] | n13cc2c(c14)c(=O)n(C)c(=O)n2C.c14cccc(C)c1.CCCC3 |
CHEMBL1308456 | CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccncc2)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][S] | S4(=O)(=O)c1ccc(Cl)c5c1.c16ccncc1.CN4C.C36=O.N35 |
CHEMBL1305120 | CC1CCCC(C)N1C(=O)CSc1ncccn1 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1] | CC1CCCC(C)N12.c14ncccn1.C2(=O)C3.S34 |
CHEMBL1305121 | CC1CCCN(C(=O)CCl)C1 | [C][C][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Ring1][#Branch2] | CC1CCCN2C1.C2(=O)CCl |
CHEMBL4942657 | CCCS(=O)(=O)Nc1cc(-c2ccsc2)n[nH]1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][NH1][Ring1][#Branch2] | CCCS3(=O)=O.c14cc5n[nH]1.c15ccsc1.N34 |
CHEMBL1307143 | CC(=O)c1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccco2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c17cccc5c1.C3(=O)C=8N4.C=8c1ccco1.c16ccco1.CC7=O.C46=O.N35 |
CHEMBL1307144 | O=C(NCc1ccco1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][P] | N18C(=O)c2ccccc2C1=O.C16CCC8CC1.c17ccco1.O=C46.N45.C57 |
CHEMBL4942718 | CCCN1C[C@@H](C(=O)N2CCn3cncc3C2)CCC1=O | [C][C][C][N][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][P][=O] | N14CCn2cncc2C1.N16CC5CCC1=O.CCC6.C45=O |
CHEMBL4942719 | C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1nnc2n1CCCCC2 | [C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c15nnc2n1CCCCC2.CC35.N34 |
CHEMBL4942720 | CCOC(=O)Cn1nc(C)c(NC(=O)c2cnccn2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C] | n18nc(C)c6c1C.c17cnccn1.C3(=O)C8.C47=O.CC5.O35.N46 |
CHEMBL4942721 | O=C(NCCc1ccccc1)c1cc2n(n1)C[C@@H](c1ccccc1)OC2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N] | c15cc2n(n1)CC7OC2.c16ccccc1.c17ccccc1.O=C35.C4C6.N34 |
CHEMBL1307146 | CCOC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][#C][Ring1][N] | c16cnn2c7cc8nc12.C46=O.C7(F)F.C18CC1.CC5.O45 |
CHEMBL1368304 | CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc12 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c14ccc(S6(=O)=O)c2cccnc12.c17cc(Cl)ccc15.CC3.O34.N67.O5C |
CHEMBL4942808 | COc1ccc(F)cc1-c1ccc2nc(N)sc2c1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2nc(N)sc2c1.c13ccc(F)cc14.CO3 |
CHEMBL4942809 | O=C(Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cc2ccccc2o1 | [O][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15ccc(F)c(S4(=O)=O)c1.c17cc2ccccc2o1.c16cccc8c1.C8(F)(F)F.O=C37.N35.N46 |
CHEMBL4942811 | CCCCN(C)C(=O)COc1cc(C)nc(-c2ccc(Cl)cc2)n1 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cc(C)nc7n1.c17ccc(Cl)cc1.CCCC6.C3(=O)C4.N36C.O45 |
CHEMBL1368306 | CCCc1nnc(NC(=O)CCC(=O)O)s1 | [C][C][C][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][S][Ring1][=N] | C2(=O)CCC(=O)O.c14nnc3s1.CCC4.N23 |
CHEMBL1368307 | COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | S6(=O)(=O)c1cc(Br)cc2c1N4CC2.c15ccc7cc1.C4(C)=O.CO5.N67 |
CHEMBL1368441 | COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][/C][=C][/S][C][=Branch1][C][=S][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2] | c15ccc(C=6)cc1.C1=6SC(=S)N7C1=O.N14CCN(C)CC1.C7CC4=O.CO5 |
CHEMBL4942858 | c1ccc([C@@H]2CN(c3ncnc4c3CCNC4)CCO2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ncnc2c1CCNC2.C16CN5CCO1.c1ccc6cc1 |
CHEMBL4942859 | CC(=O)N[C@H]1[C@H](c2ccccc2)NCC[C@@]1(C)O | [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Ring1][N][Branch1][C][C][O] | C14C5NCCC1(C)O.c15ccccc1.CC3=O.N34 |
CHEMBL1368443 | C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][Branch1] | c17ccccc1%11.N19CCC6CC1.c18ccc%10cc1.N14CCCCC1.C=CC5.C4%10=O.O57.C9%11.O68 |
CHEMBL1369897 | Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | C17C2CCC(C2)C18.Cc1ccc%10cc1.n19ccc6n1.C57=O.C8(=O)O.C9%10.N56 |
CHEMBL4942924 | COC(=O)[C@@H](C)CN(C)c1nc(C2CC2)no1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | C3(=O)C(C)C4.c15nc6no1.N45C.C16CC1.CO3 |
CHEMBL4942925 | C[C@@H](C1CC1)N(C(=O)NCCc1cnn(-c2ccccc2)c1)C1CC1 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring1][Ring1] | c19cnn%10c1.c1%10ccccc1.CC58.C18CC1.N357.C34=O.C6C9.C17CC1.N46 |
CHEMBL4942926 | CC(=O)Nc1nc(C(=O)NCCc2ccc3c(c2)OCCO3)cs1 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring2] | c19ccc2c(c1)OCCO2.c17nc8cs1.CC4=O.C58=O.C6C9.N47.N56 |
CHEMBL4942927 | COc1ccc(-c2noc(CCC(=O)N[C@H]3CCS(=O)(=O)C3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C] | c15ccc9cc16.C17CCS(=O)(=O)C1.c19noc8n1.C8CC4=O.CO5.N47.O6C |
CHEMBL4942928 | CCC1CCCCN1CCN1C(=O)[C@@H]2C(C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@]2(O3)C1C(=O)NC1CCCCC1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][C][=C][C@][Ring1][P][Branch1][Ring2][O][Ring1][Branch1][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][... | N1%13C(=O)C2C%12C3C=CC2(O3)C1%11.C15CCCCN18.c19ccc7cc1.C1%10CCCCC1.C8C%13.C4%12=O.C6%11=O.CC5.N49.O7C.N6%10 |
CHEMBL4942929 | Cc1oc2ncn(CCC(=O)N3CCCCCC3)c(=O)c2c1C | [C][C][O][C][N][=C][N][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C] | Cc1oc2ncn5c(=O)c2c1C.N14CCCCCC1.C5CC4=O |
CHEMBL1369901 | Cc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccccc2)o1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | S6(=O)(=O)c1ccccc1.Cc1ccc7o1.C3(=O)CC5.N34C.C47.N56 |
CHEMBL1369902 | CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c18ccc(S7(=O)=O)cc1.N17CCN5CC1.N16CCCC1.CC4=O.C56=O.N48 |
CHEMBL4942994 | Cc1nc2ncnn2c(N2CCCC2)c1C | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C] | Cc1nc2ncnn2c3c1C.N13CCCC1 |
CHEMBL4942995 | O=C(c1ccc2[nH]ccc2c1)N1CC[C@H](N2CCOC2=O)C1 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][Ring1][O] | c14ccc2[nH]ccc2c1.N13CCC5C1.N15CCOC1=O.O=C34 |
CHEMBL4942996 | CN(Cc1ccc(F)cc1)C(=O)CN(C)C1CC[S+]([O-])CC1 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][S+1][Branch1][C][O-1][C][C][Ring1][#Branch1] | c16ccc(F)cc1.C15CC[S+]([O-])CC1.C2(=O)C4.CN23.N45C.C36 |
CHEMBL1369937 | Cc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1][C] | S4(=O)(=O)c1ccc6cc1.Cc1cccc5c1C.n16cccn1.N45 |
CHEMBL1369938 | COc1ccc(-c2[nH]ncc2C=O)cc1 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=O][C][=C][Ring1][=N] | c13ccc4cc1.c14[nH]ncc1C=O.CO3 |
CHEMBL1364354 | Fc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1 | [F][C][=C][C][=C][Branch2][Ring2][Ring2][N][N][=N][N][=C][Ring1][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O] | Fc1ccc5cc1.c17cnn6c14.c16cccc(F)c1.n15nnnc17.C4(F)(F)F |
CHEMBL1364355 | CCOc1ccc(NC(=S)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=S][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | N9C(=S)N1CCN7CC1.c16ccc9cc1.c17ccc8nn1.N18CCOCC1.CC5.O56 |
CHEMBL4943072 | Cc1cccc(Cl)c1OCCOCCNC(C)(C)C | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][O][C][C][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1cccc(Cl)c15.C7(C)(C)C.C2C3.C4C6.O25.O34.N67 |
CHEMBL4943073 | CC(C1Cc2ccccc2O1)N(C)C(=O)c1n[nH]c2c1CCC2 | [C][C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1] | C16Cc2ccccc2O1.c15n[nH]c2c1CCC2.CC46.N34C.C35=O |
CHEMBL4943074 | O=C(CC1C=CCC1)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c14cc7nn16.C16CCS(=O)(=O)C1.C15C=CCC1.O=C3C5.C17CC1.N34 |
CHEMBL4943075 | COCc1c(C(=O)NCCCN2CCOCC2)cnn1-c1nccc(-c2ccccc2F)n1 | [C][O][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=N][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N] | c18c7cnn19.c19nccc%10n1.c1%10ccccc1F.N16CCOCC1.C5CC6.C37=O.CO4.C48.N35 |
CHEMBL4943076 | CC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc2c(c1)CC(=O)N2C.S4(=O)(=O)c1ccc6cc1.CC1CCCC(C)N14.N56 |
CHEMBL4943077 | CCCc1cc(NC(=O)N(CC)CCc2nccs2)n(C)n1 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c18cc7n(C)n1.c19nccs1.CCC8.C34=O.N456.C6C9.N37.C5C |
CHEMBL1364356 | CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] | N19C(=O)CC7C1=O.c16ccc9cc1.N17CCC%10CC1.c1%10nncn18.CCC5.O56.C8C |
CHEMBL1364357 | O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1 | [O][=C][Branch2][Ring1][#Branch2][N][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][=C][C][=C][O][Ring1][Branch1] | c14cn6nc17.c16ccccc1.c17cccs1.c15ccco1.O=C35.N34 |
CHEMBL1364359 | COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=C][C][=N][O][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] | c17c(C)nn9c1C.c16cccc%11c1.c1%10ccccc1Cl.c1%11cc8no1.C58=O.CO6.N57.C9%10 |
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