ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944606 | CCn1c(=O)cc(C(C)C)c2ccc(OCC(=O)Nc3ccccc3F)cc21 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch2] | n18c(=O)cc9c2ccc6cc21.c17ccccc1F.C5C4=O.C9(C)C.CC8.O56.N47 |
CHEMBL4944607 | Cc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)s1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][S][=O][S][Ring2][Ring1][#Branch1] | C156C(=O)NC(=O)NC1=O.Cc1ccc4s1.c17ccncc1.C6C7.C45 |
CHEMBL4944608 | CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCCC3=CCCCC3)c21 | [C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][S] | n1%10c%11nc2cc8cc9c21.C7CC1=CCCCC1.c1%11cccnc1.C4(=O)C6.C59=O.CC%10.N48.O6C.N57 |
CHEMBL4944609 | CC(=O)Nc1cc(NC(C)=O)cc(-c2nc(C(C)C)nn2-c2ncccc2C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c15cc6cc9c1.c19nc7nn18.c18ncccc1C.CC3=O.C4(C)=O.C7(C)C.N35.N46 |
CHEMBL4944610 | COCc1nn2c3c(nnc2c1-c1ccccc1)C(=O)CC(C)(C)C3 | [C][O][C][C][=N][N][C][=C][Branch1][P][N][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | c15nn2c3c(nnc2c16)C(=O)CC(C)(C)C3.c16ccccc1.CO4.C45 |
CHEMBL4944611 | CC[C@@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1 | [C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13Cc2cnc4nc2C1.CCC5C3=O.c15ccccc1.C4C(C)C |
CHEMBL4944612 | Cc1ccc([C@H](C)Nc2ncnc3[nH]ncc23)o1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][Ring1][P] | c15ncnc2[nH]ncc12.Cc1ccc6o1.C46C.N45 |
CHEMBL4944613 | COc1ccc(/C=C/CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][/C][=C][/C][N][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] | c15ccc(C=8)cc1.N16CCC9CC1.c1%10ccc(F)cc1.C9CC4=O.C=8C6.CO5.N47.C7%10 |
CHEMBL4944614 | CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-c4noc(C5CC5)n4)cc3)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | S9(=O)(=O)c1ccc%13cc1.c18ccc%10cc1.C1%11CCN9CC1.c1%13noc%12n1.C6%11=O.C1%12CC1.CC7.O78.N6%10 |
CHEMBL1369698 | COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2SC(C)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N+1][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][N][C][=Ring1][N][S][C][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc(-[n+]2c5cn3c2SC(C)C3)cc1.c15ccc(Br)cc1.CO4 |
CHEMBL1371923 | O=C(CSc1c(F)c(F)cc(F)c1F)Nc1ccc(C2SCCS2)cc1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][N][C][=C][C][=C][Branch1][Branch2][C][S][C][C][S][Ring1][Branch1][C][=C][Ring1][O] | c16c(F)c(F)cc(F)c1F.c15ccc7cc1.C17SCCS1.O=C3C4.S46.N35 |
CHEMBL4944633 | CCS(=O)(=O)CCNC1CCCC1c1ccc(F)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CCS(=O)(=O)CC2.c14ccc(F)cc1.C13CCCC14.N23 |
CHEMBL1371924 | O=C(Nc1cc(O)nc2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1 | [O][=C][Branch2][Ring1][#C][N][C][=C][C][Branch1][C][O][=N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][P][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc(O)nc2nc7nn12.c17ccc(Cl)cc1.c16ccccc1.O=C46.N45 |
CHEMBL1371925 | COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1ccc(F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(C=7)cc18.c16ccc(O)cc1.c15ccc(F)cc1.C=7C6=O.CO4.C38.O35 |
CHEMBL1371926 | Cc1ccc(C)c(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring2][C] | Cc1ccc(C)c8c1.N17CCN9CC1.c19ccc(F)cc1.c1%10cccnc1.C4(=O)C5=O.C6C7%10.N48.N56 |
CHEMBL1371927 | N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1 | [N][#C][C][=C][Branch1][C][N][S][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N#CC1=C(N)SC(N)=C(C#N)C13.c13ccc2cc1.C2(F)(F)F |
CHEMBL4944680 | O=C(Nc1cccc2[nH]nnc12)N1CCC[C@@H]1CO | [O][=C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=N][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][O] | c15cccc2[nH]nnc12.N14CCCC16.O=C34.N35.C6O |
CHEMBL4944681 | O=C(c1cscn1)N(CC(F)(F)F)[C@H]1CCCOC1 | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][O][C][Ring1][=Branch1] | C14CCCOC1.c15cscn1.C3C(F)(F)F.O=C25.N234 |
CHEMBL4944683 | O=C(CCCc1nc(C2CC2)no1)Nc1ccc(-n2cnnn2)cc1 | [O][=C][Branch2][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.O=C3CCC5.c15nc7no1.n16cnnn1.C17CC1.N34 |
CHEMBL4944685 | O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c15ccc2c(c1)OCCCO2.S4(=O)(=O)c1ccc(Br)cc1.N13CCN4CC1.O=C35 |
CHEMBL4944686 | COCc1ccccc1S(=O)(=O)N1CCN(c2nc[nH]n2)CC1 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O] | c16ccccc1S4(=O)=O.N14CCN5CC1.c15nc[nH]n1.CO3.C36 |
CHEMBL1371928 | COc1ccc(OCC(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N] | c17ccc8cc1.N15CCCC%10C1.N1%10CCN9CC1.c19ccccc1C.C6C5=O.CO7.O68 |
CHEMBL1371929 | CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=C][Ring2][Ring1][=Branch1][Ring1][Branch2] | c16c7n8c2cc(Br)c(O)cc12.c18ccc(C)cc1.C36=O.N5(C)C.CC4.O34.C57 |
CHEMBL1371930 | Cc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc(C)c6cc1C.C2(=O)CCC5.C6(=O)C4.C3(N)=O.O24.N35 |
CHEMBL1365683 | Cc1ccc(OCC(=O)NN=C2C3CC4CC(C3)CC2C4)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][N][=C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | C5C(=O)NN=C1C2CC3CC(C2)CC1C3.Cc1ccc6cc1.O56 |
CHEMBL4944712 | CC(C)[C@H](Cn1nccn1)NC(=O)Nc1cccs1 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1] | CC(C)C4C6.n16nccn1.c15cccs1.C23=O.N24.N35 |
CHEMBL4944713 | Cc1cncc(C=Cc2cccc(Cl)c2Cl)n1 | [C][C][=C][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | C=3c1cccc(Cl)c1Cl.Cc1cncc(C=3)n1 |
CHEMBL4944715 | CCOc1ccccc1CN(Cc1c(C)nn(C(C)(C)C)c1C)C1CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C][C][C][Ring1][Ring1] | c19c(C)nn7c1C.c13ccccc18.C7(C)(C)C.N456.C16CC1.CC2.O23.C48.C59 |
CHEMBL4944716 | Cc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)cc1C | [C][C][=C][C][=C][Branch2][Branch1][Ring2][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Rin... | c19ccc2c(c1)OCO2.Cc1ccc%10cc1C.n1%10cc%11nc17.c1%11ccccc1.C4(=O)C6.N568.C59=O.C18CC1.N47 |
CHEMBL1365684 | COc1ccc(CCNC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#C][O][C] | n18c(=O)nc%10c2cc(Cl)ccc21.c15ccc9cc16.c1%10ccccc1F.C4(=O)C8.C9C7.CO5.N47.O6C |
CHEMBL1365685 | Sc1nnc(-c2ccc(Cl)cc2)n1CCCN1CCOCC1 | [S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Sc1nnc5n14.c15ccc(Cl)cc1.N13CCOCC1.C4CC3 |
CHEMBL1365686 | CC(=O)Nc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | C17Nc2ccccc2C(=O)N16.c15ccc7cc1.C16CCCCC1.CC4=O.N45 |
CHEMBL1365687 | Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cn2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccc(Br)cn1.C4C3=O.S46.N35 |
CHEMBL4944760 | CCc1nccn1CCC(=O)NCCn1cnc(C)c1C | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C] | n15cnc(C)c1C.c16nccn14.C4CC2=O.C3C5.CC6.N23 |
CHEMBL4944761 | COC1CCC(C)(CNC(=O)N2CCC(C)C(C(=O)O)C2)CC1 | [C][O][C][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | C15CCC8(C)CC1.N14CCC(C)C7C1.C34=O.C7(=O)O.CO5.C68.N36 |
CHEMBL1365688 | Cc1ccc(-c2noc(-c3ccno3)n2)cc1 | [C][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | Cc1ccc5cc1.c15noc4n1.c14ccno1 |
CHEMBL1365689 | Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c15ccc2c(c1)OCCO2.Cc1ccc6c(Cl)c1.C46=O.N45 |
CHEMBL1365813 | CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1 | [C][S][C][=N][N][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch2] | N15C(=O)C(O)=C(C4=O)C17.c17cccc(Cl)c1.c16nnc5s1.c14ccco1.CS6 |
CHEMBL1365814 | O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccccc1Cl | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.c15nnc7o1.c17ccccc1.O=C34.N35.N46 |
CHEMBL1367523 | CC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring2][Branch2][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][=N] | C5(=O)C1c2ccccc2Oc2ccccc21.CC1CCc2c(sc6c27)C1.C7(N)=O.N56 |
CHEMBL1367524 | Cc1cc(C)n2nc(-c3ccco3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][#Branch2][N][=Ring1][#C] | Cc1cc(C)n2nc4nc2n1.c14ccco1 |
CHEMBL1367525 | O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12 | [O][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14ccc2c(c1)OCCO2.c15cccc2ccccc12.N3C(=S)N4.O=C35 |
CHEMBL1367526 | O=C(Nc1ccccc1F)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c16cn7c2ccccc12.c15ccccc1F.N14CCCCC1.O=C3C6=O.C7C4=O.N35 |
CHEMBL1367527 | Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCc3ccccc3C2)c1C1CCN(C(=O)OC(C)(C)C)CC1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][P][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | N15CCc2ccccc2C1.Cc1c9cccc1Cl.n19ncc8c1%10.C1%10CCN6CC1.C7(C)(C)C.C58=O.C46=O.O47 |
CHEMBL4944863 | CCCc1nc(C(=O)NCc2cn3cccnc3n2)cs1 | [C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | c18cn2cccnc2n1.c17nc6cs1.CCC7.C46=O.N45.C58 |
CHEMBL4944864 | NC(=O)c1cc(C(=O)NC2(c3c(Cl)cccc3Cl)CC2)co1 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][O][=C][O][Ring2][Ring1][Ring1] | c18c(Cl)cccc1Cl.c16cc7co1.C158CC1.NC6=O.C47=O.N45 |
CHEMBL4944865 | CC1CCC(NC(=O)c2cc(N3CCC[C@H](C)C3)nc3ccccc23)CC1 | [C][C][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2] | c17cc5nc2ccccc12.CC1CCC6CC1.N15CCCC(C)C1.C47=O.N46 |
CHEMBL4944866 | CC1(C)C[C@@H](c2nccn2C2CCN(S(C)(=O)=O)CC2)CCO1 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][O][Ring2][Ring1][=Branch1] | CC1(C)CC5CCO1.C14CCN3CC1.c15nccn14.S3(C)(=O)=O |
CHEMBL4944867 | CCN(Cc1nccn1C)C(=O)N[C@@H](C)c1nc(-c2cccc(C)c2)no1 | [C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c1%10cccc(C)c1.c18nccn1C.c19nc%10no1.N356.C34=O.C79C.CC5.C68.N47 |
CHEMBL4944868 | CC(C)c1ccc(NC(=O)[C@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C][N][Ring1][Branch1][C@@][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] | C16CC2CCCN2C12C(=O)Nc1ccccc12.c17ccc5cc1.CC7C.C46=O.N45 |
CHEMBL4944869 | O=C1NCCCCCCN(C(=O)NCCc2ccccc2)[C@H]2CCCC[C@@H]12 | [O][=C][N][C][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][C@@H1][Ring2][Ring1][#Branch2][Ring1][=Branch1] | O=C1NCCCCCCN3C2CCCCC12.c16ccccc1.C34=O.C5C6.N45 |
CHEMBL1367528 | CCCOc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1 | [C][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c16ccc2c(=O)c7c(C)oc2c1.N17C(=O)c2ccccc2C1=O.CCC5.O56 |
CHEMBL1367529 | Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16cccnc1.C4C3=O.N45C.N36 |
CHEMBL1369576 | CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][S][C] | c18c7sc(C)c1C.N16CCCCC1.C4(=O)C6.C38=O.CC5.O35.N47 |
CHEMBL4945769 | CC(C)(C)C[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(C#N)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(C#N)cc1.CC(C)(C)CC2CC(=O)O.N23 |
CHEMBL4945770 | O=C(O)c1cc(-c2cc3ccccc3cc2O)nc2ccc3nn(-c4ccccc4)nc3c12 | [O][=C][Branch1][C][O][C][=C][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][=N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring2][Ring1][=C][=Ring1][#C] | c15cc7nc2ccc3nn6nc3c12.c17cc2ccccc2cc1O.c16ccccc1.O=C5O |
CHEMBL4945771 | COc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccncc3)C2)ccc1F | [C][O][C][=C][C][Branch2][Ring1][N][C][N][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][F] | c15cc%10ccc1F.N16CC7C9C1.c18ccncc1.C48=O.CO5.C6%10.C9O.N47 |
CHEMBL4945772 | C=CC[C@@H]1N(C(=O)c2ccc(S(N)(=O)=O)cn2)CCCC1(C)C | [C][=C][C][C@@H1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][C][Branch1][C][C][C] | c14ccc(S(N)(=O)=O)cn1.C15N3CCCC1(C)C.C=CC5.C34=O |
CHEMBL1369578 | O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1 | [O][=C][N][C][=C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1] | O=C1NC2=C(CCc3ccccc32)C4N1.c14ccc(Br)cc1 |
CHEMBL1369579 | O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19nnc8o1.c17ccccc1.c16ccccc1.O=C6C5.C37=O.S59.C48.N34 |
CHEMBL1372007 | Cc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N3C(=S)N1CCN(C)CC1.Cc1ccc4cc1.C34=O |
CHEMBL1372008 | C/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)nc1O | [C][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O] | c12c(C)cc(C)nc1O.C=3c1ccc(Br)cc1.CC=3C2=O |
CHEMBL1372009 | Cc1cc(NC(=O)c2ccccc2C)no1 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][#C] | c15ccccc1C.Cc1cc4no1.C35=O.N34 |
CHEMBL1372011 | Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c14nc2c(c(=O)n(C)c(=O)n2C)n1C.Cc1cccc5c1.O45 |
CHEMBL1372020 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(C)(CO)CO)[C@H]3CC12 | [C][=C][C][C][C][C@][Branch1][C][C][C][C@H1][O][C][=Branch1][C][=O][C][Branch1][=N][C][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C@H1][Ring1][=C][C][C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | C=C1CCCC2(C)CC3OC(=O)C6C3CC12.C5(C)(CO)CO.C46.N45 |
CHEMBL1372021 | CCOc1ccc(/C=C/c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][/C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | C=9c1nc(C#N)c8o1.c15ccc(C=9)cc1.c1%10ccc6cc1.CC4.O45.N78.C7%10.O6C |
CHEMBL4945787 | CC(CC(=O)O)CC(=O)NC(C)c1ccccc1 | [C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(CC2=O)CC(=O)O.c14ccccc1.C34C.N23 |
CHEMBL4945788 | C[C@@H](C1CC1)n1nccc1NCc1ccc(F)cc1 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.n14nccc13.CC45.C15CC1.N23.C26 |
CHEMBL1372022 | CCOc1cc(C(=O)NC(C)Cc2cccs2)cc(OCC)c1OCC | [C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][Ring2][O][C][C] | c18cc%12cc9c1%10.c14cccs1.C%11(C)C4.C3%12=O.CC5.O58.N3%11.O69.C6C.O7%10.C7C |
CHEMBL1372023 | O=C(Nc1ccc(Cl)cc1F)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][O][Ring2][Ring1][C] | c15c(F)c(F)c(F)c(F)c1F.c16ccc(Cl)cc1F.c17ccc8o1.O=C37.N36.C48.O45 |
CHEMBL1365561 | O=C(Nc1ccc(F)cc1)NC1CCCc2ccccc21 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCCc2ccccc21.c15ccc(F)cc1.O=C34.N35 |
CHEMBL4945794 | Cc1cn2cc(C(=O)NCCc3csc(N)n3)ccc2n1 | [C][C][=C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Ring1][P][=N][Ring2][Ring1][Ring2] | Cc1cn2cc6ccc2n1.c17csc(N)n1.C46=O.C5C7.N45 |
CHEMBL4945795 | Cc1cccc(C)c1[C@H](C)NCC(=O)Nc1cccnn1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1] | Cc1cccc(C)c16.c15cccnn1.C4C2=O.C36C.N34.N25 |
CHEMBL1365563 | OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1 | [O][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccccc1.c13ccccc1.OC(C2)C4.C5CC67.N45.O23 |
CHEMBL1365564 | Cc1cccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][C] | c18cc%11ccc1Cl.Cc1cccc9c1.c1%10ccccc1.C6%10C5=O.C7C3=O.C%11(F)(F)F.C49=O.N47.O36.N58 |
CHEMBL1365565 | CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16[nH]c2ccccc2c1N=C(S)N5.c15ccccc1.C36=O.CC4.O34 |
CHEMBL1365690 | CCN(C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(OC)c1)c1cccc(C)c1 | [C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][Ring1][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c19nc2n[nH]c(C)c2c(=N)n18.c18cccc4c1.c17cccc(C)c1.C3(=O)C6.N357.CC5.S69.O4C |
CHEMBL4945800 | c1ccc(-c2nsc(N3CC[C@H](N4CCCC4)C3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][S][C][Branch1][P][N][C][C][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c1ccc7cc1.c17nsc5n1.N15CCC6C1.N16CCCC1 |
CHEMBL4945801 | COc1ccc([C@@H](C)NC(=O)N2CCCC(C)(F)C2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.N14CCCC(C)(F)C1.C78C.C34=O.CO5.N37.O6C |
CHEMBL4945802 | CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2CS(=O)(=O)c2ccccc2)cc1F | [C][C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][F] | c14ccc(S5(=O)=O)cc1F.C6S(=O)(=O)c1ccccc1.N15CCCC16.CC3.O34 |
CHEMBL4945803 | COC(=O)CN1CCC(NC(=O)c2ccc3c(c2)C[C@H](C)O3)CC1 | [C][O][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c18ccc2c(c1)CC(C)O2.N16CCC7CC1.C4(=O)C6.C58=O.CO4.N57 |
CHEMBL4945804 | CCN(CC)C(=O)N1CC[C@@H](c2nc(C)no2)N(C(=O)C2CCCC2)CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | N14CCC9N5CC1.c19nc(C)no1.C18CCCC1.N367.C34=O.C58=O.CC6.C7C |
CHEMBL4945805 | Cc1cc(CN(C)Cc2cc3n(n2)CCCN(Cc2ncccc2F)C3)no1 | [C][C][=C][C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][=N][O][Ring2][Ring1][O] | c18cc2n(n1)CCCN6C2.c19ncccc1F.Cc1cc7no1.N45C.C47.C58.C69 |
CHEMBL4945807 | COCCN(Cc1nnc(C(C)C)o1)CC(F)(F)F | [C][O][C][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Branch1][C][F][Branch1][C][F][F] | c16nnc7o1.C5C(F)(F)F.C2C3.N345.C7(C)C.CO2.C46 |
CHEMBL4945808 | O=C(NCC[C@H]1CCCN(CCC(F)(F)F)C1)c1ccncn1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C@H1][C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][=C][C][=N][C][=N][Ring1][=Branch1] | C16CCCN4C1.C4CC(F)(F)F.c15ccncn1.O=C25.C3C6.N23 |
CHEMBL4945809 | N#Cc1ccc(CN(C2CC2)S(=O)(=O)c2cccnc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cccnc1.N#Cc1ccc6cc1.N345.C15CC1.C36 |
CHEMBL1365691 | CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | C5(=O)C1=C(O)C(=O)N6C18.S4(=O)(=O)c1ccc5cc1.c17cccnc1.c18ccncc1.CN4C.C67 |
CHEMBL1367535 | Cc1cc(OCC(=O)Nc2ccccc2F)nc(C(C)C)n1 | [C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | Cc1cc5nc7n1.c16ccccc1F.C4C3=O.C7(C)C.O45.N36 |
CHEMBL1367536 | Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][=Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][#C] | c17ccc(S5(=O)=O)cc1.Cc1cc(C)nc8n1.n18nc(C)cc16.N15CCOCC1.C47=O.N46 |
CHEMBL4945817 | CN(Cc1cccc(F)c1F)[C@H](c1ccccn1)C1CC1 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cccc(F)c1F.c14ccccn1.CN23.C345.C15CC1.C26 |
CHEMBL4945818 | Cc1noc(C)c1CS(=O)(=O)CCC(=O)NC1CCCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C4S(=O)(=O)CCC2=O.Cc1noc(C)c14.C13CCCCC1.N23 |
CHEMBL1367537 | COc1ccc(C(=O)NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][Branch2] | c19nc2nc(C)cc(C)n2n1.c16ccc8cc1.C5(=O)C7.C48=O.CO6.N45.S79 |
CHEMBL1367538 | CCNC(=O)COC(=O)COc1ccc(Cl)cc1C | [C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C] | c16ccc(Cl)cc1C.C3(=O)C4.C2(=O)C5.CC7.N37.O24.O56 |
CHEMBL1367660 | COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] | c14ccc(S5(=O)=O)cc1Cl.N15CC(=O)Nc2ccccc21.CO4 |
CHEMBL1367661 | CC(=O)NC(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(F)c(F)c1.C58CC3=O.c18ccccc1.C6C4=O.CC2=O.N25.N36.N47 |
CHEMBL4945827 | CCC(CC)NC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(OC)cc2)c1=O | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O] | n16c8nn7c1=O.c17ccc4cc1.c18ccccc1.CCC5CC.C3(=O)C6.N35.O4C |
CHEMBL4945829 | Cn1cc(S(=O)(=O)N2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)cn1 | [C][N][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][P][C][=N][Ring2][Ring1][=Branch2] | Cn1cc(S6(=O)=O)cn1.N16CCC8CC1.C8CC4=O.C17CCCO1.N45.C57 |
CHEMBL1367662 | Cc1ccsc1C(=O)N(c1nc2ccccc2s1)c1c(C)cccc1C | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14nc2ccccc2s1.c15c(C)cccc1C.Cc1ccsc16.C36=O.N345 |
CHEMBL1369584 | COCCn1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O | [C][O][C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | n17c8nc2ccccc2c1=O.C16CCCCC1C.C5C3=O.C4C7.CO4.S58.N36 |
CHEMBL1369585 | CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNC(C)(C)C)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O][Ring1][S] | c19c(C)n%10c2ccc6cc12.c1%11ccccc1.C5C(O)C7.C8(C)(C)C.C39=O.CC4.O34.C%10%11.O56.N78 |
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