PC-Compounds ::= { { id { id cid 14432 }, 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 }, element { o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 43, 16, 44, 17, 45, 18, 46, 15, 16, 9, 11, 33, 10, 12, 34, 10, 27, 28, 29, 30, 13, 15, 31, 14, 16, 32, 17, 19, 18, 20, 21, 22, 23, 35, 24, 36, 25, 37, 26, 38, 25, 39, 26, 40, 41, 42 }, order { 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, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 14, bottom 16, below 32, 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 }, conformers { { x { { 77331, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 54641, 10, -4 }, { 5672, 10, -3 }, { 54641, 10, -4 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 827, 10, -2 }, { 2866, 10, -3 }, { 9136, 10, -3 }, { 2, 10, 0 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 206, 10, -2 }, { -113, 10, -2 }, { 156, 10, -2 }, { -156, 10, -2 }, { 294, 10, -2 }, { -294, 10, -2 }, { 456, 10, -2 }, { -456, 10, -2 }, { 456, 10, -2 }, { -456, 10, -2 }, { 537, 10, -2 }, { -537, 10, -2 }, { -6, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { -306, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 13, 14, 14, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 15, 16, 17, 19, 18, 20, 21, 22, 23, 24, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 433, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C2CC19804300E82C00200880220D208008200002020 000888818E0C880A663282953394700866D011989807DAC8A08E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2 -(2-hydroxyphenyl)acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2 -(2-hydroxyphenyl)acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2 -(2-hydroxyphenyl)acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2 -(2-hydroxyphenyl)acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxidanyl- 2-oxidanylidene-ethyl]amino]ethylamino]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2 -(2-hydroxyphenyl)acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9- 10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PZZHMLOHNYWKIK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.13213636" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)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 "2021.10.14" }, value fval { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.13213636" } }, count { heavy-atom 26, 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 } } }