PC-Compounds ::= { { id { id cid 67117849 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 12, 47, 12, 22, 50, 23, 51, 29, 52, 8, 35, 36, 8, 9, 30, 31, 12, 32, 10, 11, 13, 33, 14, 34, 15, 37, 15, 38, 39, 18, 20, 21, 19, 24, 25, 19, 40, 41, 23, 42, 22, 43, 26, 26, 27, 44, 28, 45, 46, 29, 48, 29, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 12, below 32, parity any, type tetrahedral }, planar { left 18, ltop 16, lbottom 40, right 19, rtop 41, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 9136, 10, -3 }, { 7404, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 7192, 10, -3 }, { 67934, 10, -4 }, { 827, 10, -2 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 9673, 10, -3 }, { 9136, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 9136, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 } }, y { { 6715, 10, -3 }, { 6715, 10, -3 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 4715, 10, -3 }, { 4715, 10, -3 }, { 5215, 10, -3 }, { 3715, 10, -3 }, { 3215, 10, -3 }, { 3215, 10, -3 }, { 6215, 10, -3 }, { 2215, 10, -3 }, { 2215, 10, -3 }, { 1715, 10, -3 }, { 262, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 52976, 10, -4 }, { 46073, 10, -4 }, { 4595, 10, -3 }, { 3525, 10, -3 }, { 3525, 10, -3 }, { 5025, 10, -3 }, { 4095, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 1095, 10, -3 }, { 393, 10, -2 }, { 381, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 7335, 10, -3 }, { 693, 10, -2 }, { 693, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 10, 11, 13, 14, 16, 16, 17, 17, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 6, 10, 11, 13, 14, 15, 15, 20, 21, 24, 25, 23, 22, 26, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 399, 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 6 }, { 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 5 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 C0000000000000015000001E00100800000C2CC19804300E80400200880220D208000200002020 000888818608880A273282911380700025D01508980798E8B48E20000108000000004000021000 000000000000000000'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-amino-3-phenyl-propanoic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" }, { 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-amino-3-phenylpropanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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-amino-3-phenylpropanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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-amino-3-phenylpropanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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-azanyl-3-phenyl-propanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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-amino-3-phenyl-propionic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.C9H11NO2/c15-12-5-3-10(4-6-12)1-2-11-7-1 3(16)9-14(17)8-11;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-9,15-17H;1-5,8H,6,10H2,(H,11 ,12)/b2-1+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AXWINVGCBGOPBO-TYYBGVCCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.15762283" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)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 "C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)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 { 124, 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 "393.15762283" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }