PC-Compounds ::= { { id { id cid 70128309 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 13 }, aid2 { 11, 25, 11, 4, 6, 7, 11, 14, 15, 8, 9, 10, 8, 16, 9, 17, 18, 19, 12, 20, 13, 21, 22, 23, 24 }, order { single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 20, right 12, rtop 13, rbottom 21, 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 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 23291, 10, -4 } }, y { { -3155, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { 2345, 10, -3 }, { -2155, 10, -3 }, { 2845, 10, -3 }, { 2345, 10, -3 }, { -22376, 10, -4 }, { -15473, 10, -4 }, { -465, 10, -3 }, { -465, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { 2655, 10, -3 }, { 3465, 10, -3 }, { 18081, 10, -4 }, { 2035, 10, -3 }, { 28819, 10, -4 }, { -3465, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 7 }, aid2 { 6, 7, 8, 9, 8, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 188, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07030000000000000000000000000000000000000003000 00000000000000010000001A00000800000C00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[(Z)-prop-1-enyl]phenyl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H12O2/c1-2-3-9-4-6-10(7-5-9)8-11(12)13/h2-7H,8 H2,1H3,(H,12,13)/b3-2-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DDHLCDIPADWAPJ-IHWYPQMZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "176.083729621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H12O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "176.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=CC1=CC=C(C=C1)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C=C\C1=CC=C(C=C1)CC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "176.083729621" } }, count { heavy-atom 13, 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 } } }