ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942088 | O=C(Nc1c(-c2ccc(F)cc2)nc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1 | [O][=C][Branch2][Ring2][#Branch2][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring2][Ring1][Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c7nc2c(Cl)cc6cn12.c17ccc(F)cc1.c15ccccc1.C6(F)(F)F.O=C35.N34 |
CHEMBL4942089 | Cc1nc2c(cc1C(=O)Nc1cccc(Cl)c1)c(=O)[nH]c(=O)n2Cc1ccccc1 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2c(cc15)c(=O)[nH]c(=O)n26.c14cccc(Cl)c1.c17ccccc1.C35=O.N34.C67 |
CHEMBL4942090 | Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1cccc2cccnc12 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | Cc1cc5ccc1S3(=O)=O.c14cccc2cccnc12.N15C(=O)CCS1(=O)=O.N34 |
CHEMBL1368459 | COc1cccc(CN2C(=O)c3ccccc3NC2c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][=C][Ring2][Rin... | N1%11C(=O)c2ccccc2NC15.c15ccc8c%13c1.c17cccc%12c1.c19ccc%10cc1.C4(C)=O.CO7.C%11%12.O8C.C6%13.O69.N4%10 |
CHEMBL1368460 | O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1cccs1 | [O][=C][Branch2][Ring2][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=C4C1=C(O)C(=O)N5C16.N13CCOCC1.c16ccccn1.c14cccs1.C5C3 |
CHEMBL1368461 | Clc1cc(Br)ccc1OCCCn1ccnc1 | [Cl][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | Clc1cc(Br)ccc13.n14ccnc1.C2CC4.O23 |
CHEMBL4942158 | CCc1cnccc1-c1noc(C2CCOCC2)n1 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O] | c13cnccc15.c15noc4n1.C14CCOCC1.CC3 |
CHEMBL1368462 | NS(=O)(=O)c1ccc(CCNC(=O)CSCc2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1ccc7cc1.c18ccccc1.C3(=O)C5.C7C4.N34.S56.C68 |
CHEMBL1370005 | CCCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccc(C)cc21 | [C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | O3C1CC(C)N4c2ccc(C)cc21.c15ccccc1.CCCC3=O.C45=O |
CHEMBL4942224 | CCN1CC(=O)N(c2cc(-c3cccnc3)ccc2C)C1=O | [C][C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring1][=O] | N14CC(=O)N5C1=O.c15cc6ccc1C.c16cccnc1.CC4 |
CHEMBL4942225 | COc1ccc(OCc2nc(-c3ccc4c(c3)nnn4C3CCCC3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][=N][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | c1%10ccc2c(c1)nnn29.c16ccc7cc1.c18nc%10no1.C19CCCC1.CO6.O57.C58 |
CHEMBL4942226 | Cc1cnc(C2CCN(c3ncc(Br)cc3C#N)CC2)s1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C][S][Ring2][Ring1][Ring2] | c14ncc(Br)cc1C#N.C15CCN4CC1.Cc1cnc5s1 |
CHEMBL4942227 | CCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccccc2s1 | [C][C][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14c5cccc1C1CC(=O)Nc2c1c(C)nn26.c16nc2ccccc2s1.CCCC3.O34.O5C |
CHEMBL1370007 | COc1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15cc6cc7c1.C18C2CCC(O2)C19.C48=O.C9(=O)O.CO5.N47.O6C |
CHEMBL1370008 | CCc1nc2sc(C(=O)O)c(N)c2c2c1CCCC2 | [C][C][C][=N][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][N][C][=Ring1][=Branch2][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c14nc2sc3c(N)c2c2c1CCCC2.C3(=O)O.CC4 |
CHEMBL1370009 | CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccc(N(C)C)cc4)ccc3c2)CC1 | [C][C][C][C][N][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=C] | S6(=O)(=O)c1ccc2nc7ccc2c1.CC1CCN6CC1.c19ccc8cc1.N8(C)C.N57.C59 |
CHEMBL4942293 | Cc1ncsc1CN[C@@H](C)Cc1ccccn1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ncsc14.c15ccccn1.C3(C)C5.C24.N23 |
CHEMBL4942294 | O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15c(=O)c2nncn2c2ncccc21.c16ccc(Cl)cc1.O=C3C5.N34.C46 |
CHEMBL4942295 | CC(C)N1CCN(Cc2cncn2C)CC1 | [C][C][Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=N] | N13CCN4CC1.c15cncn1C.CC3C.C45 |
CHEMBL4942296 | N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)CN1CCOCC1)CCCC2 | [N][#C][C][C][=C][Branch2][Ring1][=N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch2] | N#Cc1c2c(n7c16)CCCC2.N15CCOCC1.C18CCCO1.C4(=O)C5.C78.N46 |
CHEMBL1370010 | Cc1cc(=O)oc2c(N)c(O)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][N][C][Branch1][C][O][=C][C][=C][Ring1][=N][Ring1][Branch2] | Cc1cc(=O)oc2c(N)c(O)ccc12 |
CHEMBL1370059 | CCCC(=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccc(F)cc1.CCCC3=O.C47=O.C5C8.N36.N45 |
CHEMBL1370060 | COC(=O)CSc1cc(C)nc2ccc(OC)cc12 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2] | c16cc(C)nc2ccc4cc12.C3(=O)C5.CO3.S56.O4C |
CHEMBL1364248 | COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(O)nc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] | c14ccc2cc%11c(O)nc2c1.c1%12ccccc1.c1%10nnnn18.C19CCCO1.N567.C6C%12.CO4.C5%11.C7%10.C89 |
CHEMBL4942341 | Cc1nnc(N2CC(C)OC(C)C2)s1 | [C][C][=N][N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][S][Ring1][=N] | N13CC(C)OC(C)C1.Cc1nnc3s1 |
CHEMBL4942342 | CCC(CC)(OC)c1noc(Cc2ccsc2)n1 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][O][C][C][=N][O][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][O] | CCC34CC.c14noc5n1.c16ccsc1.O3C.C56 |
CHEMBL1364369 | CCOc1cc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)ccc1O | [C][C][O][C][=C][C][Branch2][Ring1][#C][C][C][=C][Branch1][C][O][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O] | c16cc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)ccc1O.CC5.O56 |
CHEMBL1364370 | N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 | [N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N=c1c6cc2c(=O)n3ccccc3nc2n17.c19ccc(F)cc1.C18CCCO1.C46=O.N45.C58.C79 |
CHEMBL1364371 | CN1CCC(Oc2ccccc2Sc2ccccc2)CC1 | [C][N][C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CN1CCC3CC1.c14ccccc15.c16ccccc1.O34.S56 |
CHEMBL1364372 | CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c15ccncc1S4(=O)=O.N13CCN5CC1.N14CCCCC1.CC3C |
CHEMBL4942415 | Cc1c(C(=O)N2CCCCCCC2)cnn1CCC#N | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][C][C][#N] | N13CCCCCCC1.Cc1c4cnn15.C5CC#N.C34=O |
CHEMBL4942416 | Cc1cc(CN2CCS(=O)(=O)C[C@H]2C2CC2)ccc1F | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][F] | N13CCS(=O)(=O)CC15.Cc1cc4ccc1F.C15CC1.C34 |
CHEMBL4942417 | N#Cc1ccc(N2CCCCCC2CC(O)c2ccccc2)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc3nc1.N13CCCCCC14.c15ccccc1.C4C5O |
CHEMBL4942418 | Cc1ccc(Cn2c(=O)c(C(=O)NCc3cccnc3)nn(-c3ccccc3F)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][S] | n17c(=O)c6nn%10c1=O.Cc1ccc8cc1.c1%10ccccc1F.c19cccnc1.C46=O.C78.N45.C59 |
CHEMBL4942419 | COc1cc2c(cc1OC)C(C)N(C(=O)CN(C)C(C)=O)CC(C)C2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | c15cc2c(cc16)C(C)N3CC(C)C2.C3(=O)C7.N47C.C4(C)=O.CO5.O6C |
CHEMBL4942421 | O=C(N[C@H]1CC[C@H](Nc2ccccn2)CC1)c1ccc(=O)[nH]n1 | [O][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1] | C15CCC6CC1.c17ccc(=O)[nH]n1.c14ccccn1.O=C37.N35.N46 |
CHEMBL4942422 | c1cc(-c2ccn(C[C@H]3COCCO3)n2)cc(-c2nccs2)c1 | [C][=C][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1][N][=Ring1][N][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c1cc6cc7c1.c16ccn4n1.C15COCCO1.c17nccs1.C45 |
CHEMBL4942423 | C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1noc(CC)n1)C2 | [C][=C][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][C][C@H1][Branch1][P][N][Branch1][C][C][C][C][=N][O][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1][C][Ring1][S] | n16nc5c2c1CCC4C2.c17noc8n1.C=CC6.C5(=O)O.N34C.C37.C8C |
CHEMBL1364373 | CCCCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c18nonc16.c17ccco1.CCCC4.C37=O.O45.N36 |
CHEMBL1364374 | c1ccc2c(c1)CNC1(CCCCC1)C2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | c1ccc2c(c1)CNC1(CCCCC1)C2 |
CHEMBL1364375 | COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | c18cc9c(C#N)c%10c1.C2(=O)C5.C6C3=O.C7C4=O.CO2.S58.S69.O3C.S7%10.O4C |
CHEMBL4942475 | COc1ccccc1Cc1nnc2n1CCS(=O)(=O)CC2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][=Branch2] | c14nnc2n1CCS(=O)(=O)CC2.c13ccccc15.CO3.C45 |
CHEMBL4942476 | Cc1ccccc1C(CC(=O)NCc1ccccc1)c1cnc2n1C(C)CCC2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch1] | c15cnc2n1C(C)CCC2.Cc1ccccc16.C56CC3=O.c17ccccc1.N34.C47 |
CHEMBL4942477 | COc1ccc(S(=O)(=O)Oc2ccccc2CN(CC2CC2)C(=O)NC(C)(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N] | c15ccc(S(=O)(=O)O6)cc1.c16ccccc1%11.C9(C)(C)C.N378.C1%10CC1.C34=O.CO5.C7%11.C8%10.N49 |
CHEMBL4942478 | CCCCc1noc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | n14cnc2c1c(=O)n(C)c(=O)n2C.c15noc6n1.CCCC5.C46 |
CHEMBL4942479 | O=C(O)c1nnn2c1CO[C@H](c1ccccc1)C2 | [O][=C][Branch1][C][O][C][N][=N][N][C][=Ring1][Branch1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c13nnn2c1COC4C2.c14ccccc1.O=C3O |
CHEMBL4942480 | O=C(NC1CC1)c1csc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)c2ccco2)CC3)n1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][S][C][Branch2][Ring2][=C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=N][R... | c17ccc2c(c1)C(c1ccc(F)cc1)N5CC2.c19csc%11n1.c1%10ccco1.O=C49.C18CC1.C5%10=O.N48.C6%11.O67 |
CHEMBL1366467 | COC(=O)CCNC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][N][C][C][Ring2][Ring1][#Branch1] | c19nnc(C)c2c(C)n%10nc12.N17CCN9CC1.c1%10ccccc1.C5(=O)CC8.C67=O.CO5.N68 |
CHEMBL1366468 | NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1ccc7cc1.c16ccc2c(c1)OCO2.C7C5.C46=O.N45 |
CHEMBL1366469 | O=C(CNC(=O)COc1ccccc1)NCCc1ccccn1 | [O][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1.c18ccccn1.O=C2C6.C3(=O)C4.C7C8.N36.O45.N27 |
CHEMBL1366470 | CCC(CC)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c16cn2cccnc2n1.CCC(CC)C4=O.c15ccc6cc1.N45 |
CHEMBL4942501 | C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCC(c2ncco2)CC1 | [C][C@@H1][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][C][Ring1][O] | c14nc2ccccc2c(=O)[nH]1.N13CCC5CC1.c15ncco1.CC34 |
CHEMBL4942502 | Nc1ncc(-c2c(-c3ccccc3)ncn2C[C@@H]2C[C@@H]3C=C[C@@H]2C32CC2)cn1 | [N][C][=N][C][=C][Branch2][Ring2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C@@H1][C][C@@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][O] | C15CC2C=CC1C21CC1.Nc1ncc6cn1.c16c7ncn14.c17ccccc1.C45 |
CHEMBL4942503 | COc1ccc(CNCc2cccnc2N2CCCCCCC2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][F] | c13ccc7cc1F.N16CCCCCCC1.c18cccnc16.CO3.C47.N45.C58 |
CHEMBL4942504 | CCc1ccc2[nH]c3c(c(=O)c2c1)CN(CC(=O)NCc1ccc(Cl)cc1)CC3 | [C][C][C][=C][C][=C][NH1][C][=C][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | c17ccc2[nH]c3c(c(=O)c2c1)CN5CC3.c18ccc(Cl)cc1.C5C4=O.CC7.N46.C68 |
CHEMBL4942505 | O=C1CCc2cc(S(=O)(=O)N3CCCc4ccccc43)cc3c2N1CCC3 | [O][=C][C][C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1][C][C][C][Ring1][=Branch1] | O=C1CCc2cc(S5(=O)=O)cc3c2N1CCC3.N15CCCc2ccccc21 |
CHEMBL4942506 | CS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccccc1C(F)(F)F | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | CS(=O)(=O)C1CC2CCC(C1)N23.S3(=O)(=O)c1ccccc14.C4(F)(F)F |
CHEMBL4942507 | COc1ccc(NC(=O)NC(=O)COC(=O)c2cnn(-c3ccccn3)c2C(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C] | c1%10ccc%11cc1.c1%12cnn5c1%13.c15ccccn1.C8(=O)C9.C67=O.C4%12=O.C%13(C)C.CO%10.N6%11.N78.O49 |
CHEMBL4942508 | CC(C)N(C)C(=O)CN1CCC[C@H](N2CCCCCC2)C1 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N] | N15CCCC6C1.N16CCCCCC1.C3(=O)C5.CC4C.N34C |
CHEMBL4942509 | CC(C)C1CCCC(NC(=O)CCc2ncc[nH]2)CC1 | [C][C][Branch1][C][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][P] | C16CCCC4CC1.C3(=O)CC5.c15ncc[nH]1.CC6C.N34 |
CHEMBL1366471 | O=C(Nc1ccc2c(c1)CCC2)C1CCCO1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c14ccc2c(c1)CCC2.C15CCCO1.O=C35.N34 |
CHEMBL1366472 | COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3F)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C15CC(=O)C=C(c2cc(C)ccc2F)C1.c14ccc5cc1.CO4 |
CHEMBL1366594 | CCOc1ccc(NC(=O)NCc2cccn2C)cc1 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c16ccc8cc1.c19cccn1C.C34=O.CC5.O56.N38.N47.C79 |
CHEMBL1368198 | CC(=O)N=C(Nc1ccc2ccccc2c1)Nc1nc(C)cc(C)n1 | [C][C][=Branch1][C][=O][N][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14ccc2ccccc2c1.CC(=O)N=C(N3)N4.c13nc(C)cc(C)n1 |
CHEMBL4942553 | N#C[C@@H]1COCCN1S(=O)(=O)CCc1ccccc1 | [N][#C][C@@H1][C][O][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC1COCCN12.S2(=O)(=O)CC3.c13ccccc1 |
CHEMBL1368199 | COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | S5(=O)(=O)c1ccc(C)cc1.c14ccc7cc1.c16ccc(C)cc1.C37=O.N356.CO4 |
CHEMBL1368325 | Cc1c(Br)cc(C(=O)OC2CCN(C)CC2)c(C)c1C | [C][C][=C][Branch1][C][Br][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1c(Br)cc5c(C)c1C.C14CCN(C)CC1.C35=O.O34 |
CHEMBL1368326 | CCc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c17cccc2nsnc12.c18ccc6cc1.C5C4=O.CC8.O56.N47 |
CHEMBL1368327 | O=C(Nc1nnc(CC2=CCCCC2)s1)Nc1ccccc1F | [O][=C][Branch2][Ring1][Ring2][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][S][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C7C1=CCCCC1.c16ccccc1F.c15nnc7s1.O=C34.N35.N46 |
CHEMBL1368328 | CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC)cc(Br)c1O | [C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring2][O] | C16NC(=O)N(C)C(C)=C1C3=O.c15cc6cc(Br)c1O.CC4.O45.O3C |
CHEMBL4942605 | Cc1cc(N[C@H]2CCc3ccccc3NC2=O)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | C15CCc2ccccc2NC1=O.Cc1cc4nc(C)n1.N45 |
CHEMBL4942606 | O=C(c1ccc(Br)cc1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][C@@H1][C][C][C][N][Ring1][Branch1][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][C@@][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][... | C14C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C12C(=O)Nc1ccccc12.c15ccc(Br)cc1.O=C45 |
CHEMBL1368329 | NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC2CCCO2)sc2c1CCC2 | [N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1][S][C][=C][Ring2][Ring1][O][C][C][C][Ring1][Branch1] | c17c6sc2c1CCC2.c1%10nnc%11n18.c1%11ccccc1.C19CCCO1.C4(=O)C5.NC7=O.N46.S5%10.C89 |
CHEMBL1368330 | CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=N][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | N14CCCCCCC1.c18ccc6cc1.c19cc7no1.CC8=O.C47=O.O56.C59 |
CHEMBL1370017 | Cc1cnc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)s1 | [C][C][=C][N][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][O] | c18nnc9n17.Cc1cnc6s1.c19ccncc1.C17CCCCC1.C4(=O)C5.N46.S58 |
CHEMBL4942671 | CC(=O)N1N=C(c2cccc(Cl)c2)OC12CCCC2 | [C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][Ring1][N][C][C][C][C][Ring1][Branch1] | CC(=O)N1N=C(c2cccc(Cl)c2)OC12CCCC2 |
CHEMBL4942672 | COC(=O)CN1CCC(Oc2cncc(Cl)c2)CC1 | [C][O][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C] | N16CCC4CC1.c15cncc(Cl)c1.C3(=O)C6.CO3.O45 |
CHEMBL4942673 | Cc1nc(C)c(S(=O)(=O)N2CC=C(c3c(F)cccc3F)CC2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C][S][Ring2][Ring1][#Branch1] | N14CC=C(c2c(F)cccc2F)CC1.Cc1nc(C)c(S4(=O)=O)s1 |
CHEMBL4942674 | CCN(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1cn(C(F)F)nc1C | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][Branch2][C] | S5(=O)(=O)c1cn6nc1C.c17nnc8o1.c18ccccc1.N345.C6(F)F.CC3.C47 |
CHEMBL4942675 | C[C@@H](CCc1ccccc1F)NCc1cccnc1 | [C][C@@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc1F.c15cccnc1.CC2CC4.N23.C35 |
CHEMBL4942676 | CCCCc1c(C)[nH]c2nc(N(Cc3ccc(F)cc3)C(=O)c3ccccc3F)nn2c1=O | [C][C][C][C][C][=C][Branch1][C][C][NH1][C][=N][C][Branch2][Ring1][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=O] | c18c(C)[nH]c2nc6nn2c1=O.c19ccc(F)cc1.c17ccccc1F.CCCC8.N456.C47=O.C59 |
CHEMBL4942677 | COC(=O)c1ccc2c(c1)N(C(=O)c1cc(C)ncn1)CCC2 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C][C][Ring1][S] | c16ccc2c(c1)N4CCC2.c15cc(C)ncn1.C36=O.C45=O.CO3 |
CHEMBL4942678 | CNC(=O)C[C@H](C)N(C)C(=O)c1ccc(-c2ccc(C)nc2C)cc1 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][=C][Ring1][=C] | c17ccc(C)nc1C.c16ccc7cc1.C3(=O)CC5C.N45C.C46=O.CN3 |
CHEMBL1370068 | Cc1ccccc1N1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch2][N][Branch1][C][C][C][C][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][O][C][Ring2][Ring1][Ring1][=O] | N16C(=O)c2cccc3c5ccc(c23)C1=O.Cc1ccccc16.N45C.C4CO |
CHEMBL1370070 | Cc1ccc(CCNC(=O)CN2N=C(c3ccc(C)cc3)CCC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch2] | N16N=C(c2ccc(C)cc2)CCC1=O.Cc1ccc7cc1.C4(=O)C6.C7C5.N45 |
CHEMBL1370071 | Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C] | c17ccc2c(c1)OCCO2.Cc1ccc(Cl)cc15.c16cc7on1.C46=O.N45 |
CHEMBL4942742 | O=C(O)c1ccc(-n2ccnc2-c2ccc(O)cc2)c(F)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | c13ccc4c(F)c1.c15ccc(O)cc1.n14ccnc15.O=C3O |
CHEMBL4942743 | O=C(COc1ccc2c(c1)OCO2)N1CCOC[C@@H](O)C1 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][O][C][C@@H1][Branch1][C][O][C][Ring1][Branch2] | c15ccc2c(c1)OCO2.N13CCOCC(O)C1.O=C3C4.O45 |
CHEMBL4942744 | Nc1cc(CCc2c(F)cccc2Cl)n[nH]1 | [N][C][=C][C][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][NH1][Ring1][#C] | c14c(F)cccc1Cl.Nc1cc3n[nH]1.C3C4 |
CHEMBL4942745 | Cc1[nH]c2ncnc(NC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)c2c1C | [C][C][NH1][C][=N][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C] | Cc1[nH]c2ncnc7c2c1C.c19cccc(S6(=O)=O)c1.C59=O.C18CC1.N57.N68 |
CHEMBL1370073 | CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][N][Branch1][C][C][C][C][Ring1][O] | c16sc2nc3c(cc2c1N)CN(C)CC3.C4(=O)CC6=O.CC5C.O45 |
CHEMBL1364252 | COc1cc(OC)c(OC)cc1CN1CCC(O)CC1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c12cc3c4cc16.N15CCC(O)CC1.CO2.O3C.O4C.C56 |
CHEMBL1364253 | O=C(Nc1ccc(F)c(F)c1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc2nonc12.c16ccc(F)c(F)c1.C17CCCN5C1.O=C47.N46 |
CHEMBL1364254 | Cc1cc(C(=O)NNc2ccc(C(C)C)cc2)n(C(C)(C)C)n1 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][=Branch1] | C3(=O)NNc1ccc5cc1.Cc1cc3n4n1.C4(C)(C)C.C5(C)C |
CHEMBL4942821 | CC(C)N(CC1CC1)C(=O)NC1CN(S(=O)(=O)N(C)C)C1 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#Branch2] | C16CN(S(=O)(=O)N(C)C)C1.CC4C.N245.C17CC1.C23=O.C57.N36 |
CHEMBL4942822 | O=C(NCC1COCCO1)c1cn(CC(O)c2cccs2)nn1 | [O][=C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][N][Branch1][=N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][=N] | C17COCCO1.c15cn6nn1.c18cccs1.C6C8O.O=C35.N34.C47 |
CHEMBL4942823 | Cc1nc2c(c(=O)n1CC(=O)Nc1ccc3c(c1)OCO3)CN(Cc1ccccc1)CC2 | [C][C][=N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] | Cc1nc2c(c(=O)n17)CN5CC2.c16ccc2c(c1)OCO2.c18ccccc1.C7C4=O.N46.C58 |
CHEMBL4942824 | CC(C)(N)C(=O)N1CCC[C@@]2(CCC(=O)N(CCc3ccccc3)C2)C1 | [C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2] | N14CCCC2(CCC(=O)N5C2)C1.CC(C)(N)C4=O.c16ccccc1.C5C6 |
CHEMBL1364255 | COC(=O)c1cc(OC)c(OC)cc1N=C(S)N1CCN(C)CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Branch1][C][S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15cc3c4cc1N=C(S)N1CCN(C)CC1.C25=O.CO2.O3C.O4C |
CHEMBL1364256 | O=C(NN1CCOCC1)c1ccc(F)cc1 | [O][=C][Branch1][#Branch2][N][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C2NN1CCOCC1.c12ccc(F)cc1 |
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