PC-Compounds ::= { { id { id cid 22012400 }, 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, 63 }, element { o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 47, 17, 18, 56, 26, 61, 26, 17, 19, 48, 28, 29, 58, 9, 10, 11, 34, 12, 35, 36, 13, 37, 38, 15, 39, 14, 40, 41, 14, 42, 43, 44, 45, 16, 17, 46, 18, 20, 22, 21, 26, 49, 23, 50, 24, 51, 52, 25, 53, 25, 54, 27, 28, 55, 29, 30, 57, 31, 32, 59, 33, 60, 33, 62, 63 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 15, below 39, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 16, bottom 17, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 21, bottom 26, below 49, parity any, 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, 63 }, conformers { { x { { 59209, 10, -4 }, { 79244, 10, -4 }, { 8903, 10, -3 }, { 76138, 10, -4 }, { 63246, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 72101, 10, -4 }, { 81886, 10, -4 }, { 65422, 10, -4 }, { 68994, 10, -4 }, { 84993, 10, -4 }, { 68529, 10, -4 }, { 78314, 10, -4 }, { 75673, 10, -4 }, { 85458, 10, -4 }, { 72566, 10, -4 }, { 92136, 10, -4 }, { 59674, 10, -4 }, { 88564, 10, -4 }, { 49889, 10, -4 }, { 101921, 10, -4 }, { 98349, 10, -4 }, { 46783, 10, -4 }, { 105028, 10, -4 }, { 66353, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 76242, 10, -4 }, { 82092, 10, -4 }, { 88024, 10, -4 }, { 59953, 10, -4 }, { 61597, 10, -4 }, { 64854, 10, -4 }, { 90462, 10, -4 }, { 88818, 10, -4 }, { 68323, 10, -4 }, { 62391, 10, -4 }, { 83578, 10, -4 }, { 76002, 10, -4 }, { 69606, 10, -4 }, { 55069, 10, -4 }, { 5864, 10, -3 }, { 55534, 10, -4 }, { 84424, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 106062, 10, -4 }, { 100276, 10, -4 }, { 111095, 10, -4 }, { 9317, 10, -3 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80279, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 14715, 10, -4 }, { -7614, 10, -4 }, { -5551, 10, -4 }, { -17119, 10, -4 }, { -28686, 10, -4 }, { -2233, 10, -4 }, { -394, 10, -2 }, { 26283, 10, -4 }, { 28345, 10, -4 }, { 33726, 10, -4 }, { 16778, 10, -4 }, { 3785, 10, -3 }, { 43231, 10, -4 }, { 45293, 10, -4 }, { 9335, 10, -4 }, { 11397, 10, -4 }, { -171, 10, -4 }, { 3954, 10, -4 }, { -11738, 10, -4 }, { 20902, 10, -4 }, { -138, 10, -2 }, { 6016, 10, -4 }, { 22964, 10, -4 }, { -23305, 10, -4 }, { 15521, 10, -4 }, { -19181, 10, -4 }, { -26353, 10, -4 }, { -31353, 10, -4 }, { -36353, 10, -4 }, { -21353, 10, -4 }, { -41353, 10, -4 }, { -26353, 10, -4 }, { -36353, 10, -4 }, { 21668, 10, -4 }, { 22148, 10, -4 }, { 27472, 10, -4 }, { 36646, 10, -4 }, { 28847, 10, -4 }, { 21392, 10, -4 }, { 3493, 10, -3 }, { 42729, 10, -4 }, { 49428, 10, -4 }, { 44104, 10, -4 }, { 4857, 10, -3 }, { 51046, 10, -4 }, { 8056, 10, -4 }, { 1933, 10, -3 }, { 2382, 10, -4 }, { -7123, 10, -4 }, { 25517, 10, -4 }, { -7604, 10, -4 }, { -12927, 10, -4 }, { 1401, 10, -4 }, { 28857, 10, -4 }, { 168, 10, -2 }, { -10166, 10, -4 }, { -31353, 10, -4 }, { -45293, 10, -4 }, { -15153, 10, -4 }, { -47553, 10, -4 }, { -21734, 10, -4 }, { -23253, 10, -4 }, { -39453, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 15, 16, 16, 18, 19, 20, 22, 23, 24, 24, 27, 27, 29, 30, 31, 32 }, aid2 { 28, 29, 1, 17, 18, 20, 22, 21, 23, 25, 25, 27, 28, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 667, 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 5 }, { 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 5 }, { 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 8 }, { 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 C000000000005801F400001E00100800000D3CE19E063CCEF2C99200A80335F75C008280203122 2008D9A1BE6C980A36F6C295B384700866F611D8D807FAD9F28E80000000000A00000000000000 140000000000000000'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 "2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]am ino]-3-(1H-indol-3-yl)propanoic 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 "2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)-1-oxopropyl ]amino]-3-(1H-indol-3-yl)propanoic 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 "2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]am ino]-3-(1H-indol-3-yl)propanoic 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 "2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]am ino]-3-(1H-indol-3-yl)propanoic 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 "2-[[3-cyclohexyl-2-(2-hydroxyphenyl)-3-oxidanyl-propanoyl] amino]-3-(1H-indol-3-yl)propanoic 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 "2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]am ino]-3-(1H-indol-3-yl)propionic 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/C26H30N2O5/c29-22-13-7-5-11-19(22)23(24(30)16-8-2 -1-3-9-16)25(31)28-21(26(32)33)14-17-15-27-20-12-6-4-10-18(17)20/h4-7,10-13,15 -16,21,23-24,27,29-30H,1-3,8-9,14H2,(H,28,31)(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUQMQUAPSBGISW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "450.21547206" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O )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 "C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O )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 { 123, 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 "450.21547206" } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }