1131425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 19 19 19 20 20 21 21 22 24 24 26 26 27 27 28 28 29 29 30 17 20 31 47 31 11 18 18 41 42 23 25 9 11 12 10 14 13 16 13 15 19 23 17 32 18 25 33 34 35 21 36 37 38 22 24 22 39 40 26 27 28 43 29 44 30 31 30 45 46 1 1 1 1 2 1 2 1 1 1 3 3 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 8 10 14 32 17 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8.1078 13.069 12.7059 4.5981 2.866 7.0316 2 5.4641 6.4103 6.9939 5.4641 4.5981 6.4103 6.721 3.732 7.9939 7.6995 3.732 4.5981 9.1022 8.4415 9.3084 6.721 9.7726 2.866 10.7503 9.4652 11.4208 10.1356 11.1134 12.3986 6.3069 7.9939 8.6139 7.9939 5.2181 4.5981 3.9781 8.3756 9.8743 2.866 2.3291 10.9409 8.859 9.945 11.5291 13.6752 1.6254 3.3259 1.6323 -2.2489 -2.2489 -3.9547 0.2511 -0.7489 -0.4442 -1.2489 -1.7489 -0.2489 -2.0537 0.5063 -0.7489 -1.2489 0.7125 -1.7489 0.7511 1.5191 0.0421 0.5406 -3.0042 2.2611 -0.2489 2.0515 3.2127 2.7935 3.9547 3.7451 2.5839 0.9678 -1.8689 -1.2489 -0.6289 0.7511 1.3711 0.7511 -0.5744 0.2875 -2.8689 -1.9389 1.4615 3.3427 4.5447 4.2051 3.1959 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 12 15 17 20 21 24 24 26 27 28 29 17 20 11 18 11 12 15 18 21 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001220000003C400000000000004001F000001E00100800000C0C819E0033BC92481640B807A6F26C00A28829252020089821264CD88CA672C4B59B867928E4C013C8F9AF98EEFCEE80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-cyclopenta[b]pyridin-5-ylidene)methyl]-2-furyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-5-cyclopenta[b]pyridinylidene)methyl]-2-furanyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(<I>E</I>)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(E)-(2-azanyl-3,7-dicyano-4,6-dimethyl-cyclopenta[b]pyridin-5-ylidene)methyl]furan-2-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-1-pyrindin-5-ylidene)methyl]-2-furyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-16-6-7-20(31-16)14-4-3-5-15(8-14)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAQZTEWQXRUDSW-RQZCQDPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(C1=CC3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)C(=C(C(=N2)N)C#N)C)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=C(C2=C(/C1=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)C(=C(C(=N2)N)C#N)C)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.12224039 31 0 0 0 1 1 0 0 1 -1