PC-Compounds ::= { { id { id cid 68465233 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 43, 15, 17, 44, 6, 8, 29, 12, 13, 34, 7, 15, 25, 9, 26, 27, 11, 14, 28, 10, 13, 12, 16, 17, 19, 18, 30, 31, 32, 33, 20, 35, 22, 21, 36, 23, 37, 21, 38, 39, 24, 40, 24, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 14, below 28, 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 }, conformers { { x { { 76138, 10, -4 }, { 63246, 10, -4 }, { 92136, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 72566, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 75673, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 79244, 10, -4 }, { 66353, 10, -4 }, { 2866, 10, -3 }, { 85458, 10, -4 }, { 2866, 10, -3 }, { 68994, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 88564, 10, -4 }, { 72101, 10, -4 }, { 81886, 10, -4 }, { 55534, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 7064, 10, -3 }, { 5864, 10, -3 }, { 58819, 10, -4 }, { 7463, 10, -3 }, { 83385, 10, -4 }, { 83859, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62928, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94631, 10, -4 }, { 6796, 10, -3 }, { 83812, 10, -4 }, { 80279, 10, -4 }, { 98203, 10, -4 } }, y { { -8645, 10, -4 }, { -20212, 10, -4 }, { 12428, 10, -4 }, { 6241, 10, -4 }, { -30926, 10, -4 }, { -3264, 10, -4 }, { -5326, 10, -4 }, { 8304, 10, -4 }, { -14831, 10, -4 }, { -17879, 10, -4 }, { 17809, 10, -4 }, { -27879, 10, -4 }, { -22879, 10, -4 }, { 861, 10, -4 }, { -10707, 10, -4 }, { -12879, 10, -4 }, { 19871, 10, -4 }, { -32879, 10, -4 }, { 25252, 10, -4 }, { -17879, 10, -4 }, { -27879, 10, -4 }, { 29376, 10, -4 }, { 34757, 10, -4 }, { 36819, 10, -4 }, { 1351, 10, -4 }, { 871, 10, -4 }, { -4453, 10, -4 }, { 241, 10, -3 }, { 10856, 10, -4 }, { -22879, 10, -4 }, { -328, 10, -3 }, { -3754, 10, -4 }, { 5001, 10, -4 }, { -36819, 10, -4 }, { -6679, 10, -4 }, { -39079, 10, -4 }, { 23973, 10, -4 }, { -14779, 10, -4 }, { -30979, 10, -4 }, { 30655, 10, -4 }, { 39372, 10, -4 }, { 42712, 10, -4 }, { -13259, 10, -4 }, { 13706, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 9, 9, 10, 10, 11, 11, 12, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 12, 13, 7, 14, 10, 13, 12, 16, 17, 19, 18, 20, 22, 21, 23, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 431, 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 4 }, { 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 4 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C2CC19E043ECEF2C99200A80334F74C008280203122 2008D9A1BE6C980A26F2C291B384700866D011D8D80798D9F28E80000000000A00000000000000 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-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propano ic 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-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propano ic 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-[1-(2-hydroxyphenyl)ethylamino]-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-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propano ic 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-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propano ic 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-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propion ic 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/C19H20N2O3/c1-12(14-6-3-5-9-18(14)22)21-17(19(23) 24)10-13-11-20-16-8-4-2-7-15(13)16/h2-9,11-12,17,20-22H,10H2,1H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GVFGBLJOBJSFJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "324.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)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 "CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)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 { 854, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.14739250" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }