PC-Compounds ::= { { id { id cid 68467182 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 16, 43, 16, 18, 44, 23, 45, 7, 9, 30, 13, 14, 35, 8, 16, 26, 10, 27, 28, 12, 15, 29, 11, 14, 13, 17, 18, 19, 20, 31, 32, 33, 34, 21, 36, 24, 23, 37, 22, 38, 22, 39, 40, 25, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 12, bottom 15, below 29, 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 }, conformers { { x { { 76138, 10, -4 }, { 63246, 10, -4 }, { 92136, 10, -4 }, { 65422, 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 }, { 68994, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72101, 10, -4 }, { 88564, 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 }, { 62928, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 94631, 10, -4 }, { 83812, 10, -4 }, { 80279, 10, -4 }, { 98203, 10, -4 }, { 67349, 10, -4 } }, y { { -14282, 10, -4 }, { -25849, 10, -4 }, { 6791, 10, -4 }, { 36563, 10, -4 }, { 604, 10, -4 }, { -36563, 10, -4 }, { -8901, 10, -4 }, { -10963, 10, -4 }, { 2666, 10, -4 }, { -20468, 10, -4 }, { -23516, 10, -4 }, { 12172, 10, -4 }, { -33516, 10, -4 }, { -28516, 10, -4 }, { -4777, 10, -4 }, { -16344, 10, -4 }, { -18516, 10, -4 }, { 14234, 10, -4 }, { 19615, 10, -4 }, { -38516, 10, -4 }, { -23516, 10, -4 }, { -33516, 10, -4 }, { 2912, 10, -3 }, { 23739, 10, -4 }, { 31182, 10, -4 }, { -4286, 10, -4 }, { -4766, 10, -4 }, { -1009, 10, -3 }, { -3227, 10, -4 }, { 5219, 10, -4 }, { -28516, 10, -4 }, { -8917, 10, -4 }, { -9391, 10, -4 }, { -636, 10, -4 }, { -42456, 10, -4 }, { -12316, 10, -4 }, { 18336, 10, -4 }, { -44716, 10, -4 }, { -20416, 10, -4 }, { -36616, 10, -4 }, { 25018, 10, -4 }, { 37075, 10, -4 }, { -18896, 10, -4 }, { 8069, 10, -4 }, { 42456, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 9, 10, 10, 11, 11, 12, 12, 13, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 13, 14, 8, 15, 11, 14, 13, 17, 18, 19, 20, 21, 24, 23, 22, 22, 25, 25 } } } } } }, 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 { 461, 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 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 '00000371E07B38000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C2CC19E043ECEF2C99200A80334F74C008280203122 2008D9A1BE6C980A26F2C291B384700866D011D8D807F8D9F28E81000100000A00000200020000 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-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)pro panoic 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-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)pro panoic 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-(2,5-dihydroxyphenyl)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-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)pro panoic 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-[2,5-bis(oxidanyl)phenyl]ethylamino]-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-[1-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)pro pionic 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/C19H20N2O4/c1-11(15-9-13(22)6-7-18(15)23)21-17(19 (24)25)8-12-10-20-16-5-3-2-4-14(12)16/h2-7,9-11,17,20-23H,8H2,1H3,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QIBHADBNSBFMNR-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.4" }, { 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=C(C=CC(=C1)O)O)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=C(C=CC(=C1)O)O)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 { 106, 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 "340.14230712" } }, count { heavy-atom 25, 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 } } }