PC-Compounds ::= { { id { id cid 5371102 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 10, 11, 32, 10, 5, 6, 17, 18, 19, 20, 8, 21, 8, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 16, 29, 16, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 4, lbottom 21, right 8, rtop 7, rbottom 24, parity same, 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 }, conformers { { x { { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 54641, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { -6, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 294, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -356, 10, -2 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { 15226, 10, -4 }, { 8323, 10, -4 }, { 275, 10, -2 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 356, 10, -2 }, { -175, 10, -2 }, { 24031, 10, -4 }, { 325, 10, -2 }, { 34769, 10, -4 }, { -337, 10, -2 }, { -337, 10, -2 }, { -418, 10, -2 }, { -187, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 14, 15 }, aid2 { 11, 12, 14, 15, 16, 16 } } } } } }, 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 { 235, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07030000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802320E80000600880220D208000200002420 000888010608C808273682351A82714025E01108B98788C8208E00000000000800000000000000 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 "[(Z)-hex-3-enyl] 2-hydroxybenzoate" }, { 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-hydroxybenzoic acid [(Z)-hex-3-enyl] ester" }, { 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 "[(Z)-hex-3-enyl] 2-hydroxybenzoate" }, { 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 "[(Z)-hex-3-enyl] 2-hydroxybenzoate" }, { 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 "[(Z)-hex-3-enyl] 2-oxidanylbenzoate" }, { 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-hydroxybenzoic acid [(Z)-hex-3-enyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11) 14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IEPWIPZLLIOZLU-ARJAWSKDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 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 "220.109944368" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H16O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "220.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC=CCCOC(=O)C1=CC=CC=C1O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC/C=C\CCOC(=O)C1=CC=CC=C1O" }, { 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 { 465, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "220.109944368" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }