PC-Compounds ::= { { id { id cid 49837922 }, atoms { aid { 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 48, 14, 15, 21, 32, 22, 33, 11, 15, 44, 17, 18, 20, 16, 17, 10, 12, 13, 34, 11, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 16, 18, 19, 45, 21, 22, 23, 24, 28, 29, 26, 46, 27, 47, 26, 27, 31, 49, 50, 30, 51, 30, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 10, bottom 14, below 37, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 81715, 10, -4 }, { 65892, 10, -4 }, { 88039, 10, -4 }, { 84536, 10, -4 }, { 48556, 10, -4 }, { 74026, 10, -4 }, { 59126, 10, -4 }, { 75306, 10, -4 }, { 95727, 10, -4 }, { 8985, 10, -3 }, { 79904, 10, -4 }, { 105673, 10, -4 }, { 9166, 10, -3 }, { 75837, 10, -4 }, { 78094, 10, -4 }, { 72216, 10, -4 }, { 67216, 10, -4 }, { 62216, 10, -4 }, { 67216, 10, -4 }, { 49344, 10, -4 }, { 75876, 10, -4 }, { 58556, 10, -4 }, { 46254, 10, -4 }, { 42653, 10, -4 }, { 29782, 10, -4 }, { 36473, 10, -4 }, { 32872, 10, -4 }, { 75876, 10, -4 }, { 58556, 10, -4 }, { 67216, 10, -4 }, { 2, 10, 0 }, { 93197, 10, -4 }, { 43555, 10, -4 }, { 89561, 10, -4 }, { 8814, 10, -3 }, { 95422, 10, -4 }, { 73738, 10, -4 }, { 105024, 10, -4 }, { 111839, 10, -4 }, { 106321, 10, -4 }, { 97324, 10, -4 }, { 89138, 10, -4 }, { 85996, 10, -4 }, { 6786, 10, -3 }, { 58572, 10, -4 }, { 50403, 10, -4 }, { 44569, 10, -4 }, { 79193, 10, -4 }, { 34557, 10, -4 }, { 28723, 10, -4 }, { 81246, 10, -4 }, { 53186, 10, -4 }, { 67216, 10, -4 }, { 21289, 10, -4 }, { 13936, 10, -4 }, { 18711, 10, -4 }, { 90097, 10, -4 }, { 98566, 10, -4 }, { 96297, 10, -4 }, { 38186, 10, -4 }, { 40455, 10, -4 }, { 48924, 10, -4 } }, y { { 41133, 10, -4 }, { 34088, 10, -4 }, { 5636, 10, -4 }, { -26797, 10, -4 }, { -31797, 10, -4 }, { 15817, 10, -4 }, { -10919, 10, -4 }, { -10919, 10, -4 }, { 30952, 10, -4 }, { 22862, 10, -4 }, { 23907, 10, -4 }, { 29907, 10, -4 }, { 40088, 10, -4 }, { 33043, 10, -4 }, { 6682, 10, -4 }, { -1408, 10, -4 }, { -16797, 10, -4 }, { -1408, 10, -4 }, { -26797, 10, -4 }, { -8839, 10, -4 }, { -31797, 10, -4 }, { -31797, 10, -4 }, { 671, 10, -4 }, { -16272, 10, -4 }, { -4681, 10, -4 }, { 275, 10, -3 }, { -14192, 10, -4 }, { -41797, 10, -4 }, { -41797, 10, -4 }, { -46797, 10, -4 }, { -2602, 10, -4 }, { -31797, 10, -4 }, { -40456, 10, -4 }, { 316, 10, -2 }, { 16902, 10, -4 }, { 20144, 10, -4 }, { 24555, 10, -4 }, { 23741, 10, -4 }, { 29259, 10, -4 }, { 36073, 10, -4 }, { 42609, 10, -4 }, { 45752, 10, -4 }, { 37566, 10, -4 }, { 16465, 10, -4 }, { 3607, 10, -4 }, { 5278, 10, -4 }, { -22168, 10, -4 }, { 46797, 10, -4 }, { 8646, 10, -4 }, { -188, 10, -2 }, { -44897, 10, -4 }, { -44897, 10, -4 }, { -52997, 10, -4 }, { 3463, 10, -4 }, { -1313, 10, -4 }, { -8666, 10, -4 }, { -37166, 10, -4 }, { -34897, 10, -4 }, { -26428, 10, -4 }, { -37356, 10, -4 }, { -45825, 10, -4 }, { -43557, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 16, 19, 19, 20, 20, 21, 22, 23, 24, 25, 25, 28, 29 }, aid2 { 17, 18, 16, 17, 6, 18, 21, 22, 23, 24, 28, 29, 26, 27, 26, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 64, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003060 0000000000000001D000001E00100800000D2CC19F063FDE97CC1600A80337F77C0082882D3732 A009D8A1BE7CD88E6F7AC4F9BB9470A86FD617D8E8E798E02C0E08000008000800001000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(p-tolyl)imidazole-4-ca rbonyl]amino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[[2-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)-4-imi dazolyl]-oxomethyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-methylphenyl) imidazole-4-carbonyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)imidazo le-4-carbonyl]amino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)imidazo l-4-yl]carbonylamino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(p-tolyl)imidazole-4-ca rbonyl]amino]-4-methyl-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29N3O5/c1-15(2)13-18(25(30)31)27-24(29)19-14- 28(17-11-9-16(3)10-12-17)23(26-19)22-20(32-4)7-6-8-21(22)33-5/h6-12,14-15,18H, 13H2,1-5H3,(H,27,29)(H,30,31)/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQUZETBZKCBLIE-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.21072103" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C=C(N=C2C3=C(C=CC=C3OC)OC)C(=O)NC(CC(C)C)C (=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C=C(N=C2C3=C(C=CC=C3OC)OC)C(=O)N[C@@H](CC( C)C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.21072103" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }