PC-Compounds ::= { { id { id cid 49837921 }, 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 }, element { o, o, o, o, o, n, 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, 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, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 45, 15, 16, 22, 31, 23, 32, 12, 16, 43, 18, 19, 21, 17, 18, 29, 30, 11, 13, 14, 33, 12, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 17, 19, 20, 44, 22, 23, 24, 25, 26, 27, 29, 46, 30, 47, 28, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 11, bottom 15, below 36, 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 }, conformers { { x { { 71933, 10, -4 }, { 5611, 10, -3 }, { 78258, 10, -4 }, { 38774, 10, -4 }, { 74755, 10, -4 }, { 64245, 10, -4 }, { 49344, 10, -4 }, { 65525, 10, -4 }, { 2, 10, 0 }, { 85946, 10, -4 }, { 80068, 10, -4 }, { 70123, 10, -4 }, { 95891, 10, -4 }, { 81878, 10, -4 }, { 66055, 10, -4 }, { 68312, 10, -4 }, { 62434, 10, -4 }, { 57434, 10, -4 }, { 52434, 10, -4 }, { 57434, 10, -4 }, { 39563, 10, -4 }, { 48774, 10, -4 }, { 66095, 10, -4 }, { 32872, 10, -4 }, { 36473, 10, -4 }, { 48774, 10, -4 }, { 66095, 10, -4 }, { 57434, 10, -4 }, { 2309, 10, -3 }, { 26691, 10, -4 }, { 33774, 10, -4 }, { 83415, 10, -4 }, { 7978, 10, -3 }, { 78359, 10, -4 }, { 8564, 10, -3 }, { 63957, 10, -4 }, { 95243, 10, -4 }, { 102057, 10, -4 }, { 96539, 10, -4 }, { 87543, 10, -4 }, { 79357, 10, -4 }, { 76214, 10, -4 }, { 58079, 10, -4 }, { 4879, 10, -3 }, { 69412, 10, -4 }, { 34788, 10, -4 }, { 40621, 10, -4 }, { 43405, 10, -4 }, { 71464, 10, -4 }, { 57434, 10, -4 }, { 18941, 10, -4 }, { 24775, 10, -4 }, { 28405, 10, -4 }, { 30673, 10, -4 }, { 39143, 10, -4 }, { 80315, 10, -4 }, { 88785, 10, -4 }, { 86515, 10, -4 } }, y { { 41133, 10, -4 }, { 34088, 10, -4 }, { 5636, 10, -4 }, { -31797, 10, -4 }, { -26797, 10, -4 }, { 15817, 10, -4 }, { -10919, 10, -4 }, { -10919, 10, -4 }, { -4681, 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 }, { -16272, 10, -4 }, { 671, 10, -4 }, { -41797, 10, -4 }, { -41797, 10, -4 }, { -46797, 10, -4 }, { -14192, 10, -4 }, { 275, 10, -3 }, { -40456, 10, -4 }, { -31797, 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 }, { 46797, 10, -4 }, { -22168, 10, -4 }, { 5278, 10, -4 }, { -44897, 10, -4 }, { -44897, 10, -4 }, { -52997, 10, -4 }, { -188, 10, -2 }, { 8646, 10, -4 }, { -37356, 10, -4 }, { -45825, 10, -4 }, { -43557, 10, -4 }, { -37166, 10, -4 }, { -34897, 10, -4 }, { -26428, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 12, 17, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 18, 19, 17, 18, 29, 30, 6, 19, 22, 23, 24, 25, 26, 27, 29, 30, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 616, 10, 0 } }, { 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 7 }, { 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 '00000371E07BB8000000000000000000000000000001600000003C40 0000000000000001F000001E00100800000D2CC19F063FDE97CC1600A80337F77C0082882D3732 A009D8A1BE7CD88E6F7AC4F9FB9474A86FD617D8E8E798E02C0E00000008000800000000001000 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-(4-pyridyl)imidazole-4- carbonyl]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-pyridin-4-yl-4-imidazo lyl]-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-pyridin-4-ylimid azole-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-pyridin-4-ylimidazole-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-pyridin-4-yl-imidazol-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-(4-pyridyl)imidazole-4- carbonyl]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/C23H26N4O5/c1-14(2)12-16(23(29)30)26-22(28)17-13- 27(15-8-10-24-11-9-15)21(25-17)20-18(31-3)6-5-7-19(20)32-4/h5-11,13-14,16H,12H 2,1-4H3,(H,26,28)(H,29,30)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGSICICPWTYPLC-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "438.19031994" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=N C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3 =CC=NC=C3" }, { 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 { 116, 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 "438.19031994" } }, count { heavy-atom 32, 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 } } }