PC-Compounds ::= { { id { id cid 1178 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9 }, aid2 { 10, 16, 10, 5, 8, 11, 7, 8, 6, 7, 9, 12, 13, 14, 10, 15 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 12, right 9, rtop 10, rbottom 15, parity any, 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 }, conformers { { x { { 25896, 10, -4 }, { 31249, 10, -4 }, { 67871, 10, -4 }, { 72871, 10, -4 }, { 59781, 10, -4 }, { 5027, 10, -3 }, { 62871, 10, -4 }, { 75961, 10, -4 }, { 42839, 10, -4 }, { 33328, 10, -4 }, { 67871, 10, -4 }, { 48981, 10, -4 }, { 59226, 10, -4 }, { 81858, 10, -4 }, { 44128, 10, -4 }, { 2, 10, 0 } }, y { { 8486, 10, -4 }, { -7987, 10, -4 }, { -4594, 10, -4 }, { 10794, 10, -4 }, { 1284, 10, -4 }, { -1807, 10, -4 }, { 10794, 10, -4 }, { 1284, 10, -4 }, { 4885, 10, -4 }, { 1795, 10, -4 }, { -10794, 10, -4 }, { -7871, 10, -4 }, { 1581, 10, -3 }, { -632, 10, -4 }, { 10949, 10, -4 }, { 657, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 3, 3, 4, 4, 5, 6 }, aid2 { 5, 8, 7, 8, 7, 9 } } } } } }, 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 { 156, 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 3 }, { 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 2 }, { 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 2 }, { 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 '00000371806330000000000000000000000000000001600000000000 00000000000000018000001E00100800000808C196042D9816C99200A80134F76C0082802DB112 A009D980387058884C00C009001410000810024891A60000000000000000000000000000000000 000000000000000000'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 "3-(1H-imidazol-5-yl)prop-2-enoic 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 "3-(1H-imidazol-5-yl)-2-propenoic 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 "3-(1H-imidazol-5-yl)prop-2-enoic 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 "3-(1H-imidazol-5-yl)prop-2-enoic 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 "3-(1H-imidazol-5-yl)prop-2-enoic 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 "3-(1H-imidazol-5-yl)acrylic 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/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H, 9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LOIYMIARKYCTBW-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 { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "138.042927438" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C6H6N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "138.12" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(NC=N1)C=CC(=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=C(NC=N1)C=CC(=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 { 66, 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 "138.042927438" } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }