PC-Compounds ::= { { id { id cid 68552138 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 6, 8, 13, 16, 9, 27, 17, 31, 17, 10, 11, 9, 12, 14, 13, 18, 19, 10, 20, 12, 21, 22, 23, 24, 15, 25, 17, 26, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 25, right 15, rtop 17, rbottom 26, 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, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 5381, 10, -3 }, { 6001, 10, -3 }, { 6621, 10, -3 }, { 6001, 10, -3 } }, y { { -181, 10, -2 }, { -381, 10, -2 }, { 119, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { -81, 10, -2 }, { 119, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { -331, 10, -2 }, { 219, 10, -2 }, { 269, 10, -2 }, { -481, 10, -2 }, { 369, 10, -2 }, { -24177, 10, -4 }, { -17274, 10, -4 }, { -62, 10, -2 }, { -62, 10, -2 }, { 1, 10, 0 }, { -32023, 10, -4 }, { -38926, 10, -4 }, { 25, 10, -1 }, { 238, 10, -2 }, { 88, 10, -2 }, { -481, 10, -2 }, { -543, 10, -2 }, { -481, 10, -2 }, { 481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 6, 7, 7, 9, 11, 14 }, aid2 { 10, 11, 9, 12, 10, 12, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 264, 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371C07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020 000888000608C80D272286311A827820A5C0150AB98780E02C0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic 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 "3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-(2-methoxyethoxy)-2-oxidanyl-phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]acrylic 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/C12H14O5/c1-16-6-7-17-10-4-2-9(11(13)8-10)3-5-12( 14)15/h2-5,8,13H,6-7H2,1H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OZRLFGDDTAWMKF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 13, 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 "238.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "238.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=CC(=C(C=C1)C=CC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCOC1=CC(=C(C=C1)C=CC(=O)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 { 76, 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 "238.08412354" } }, count { heavy-atom 17, 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 } } }