PC-Compounds ::= { { id { id cid 70638227 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 19, 39, 19, 5, 14, 19, 24, 7, 12, 7, 10, 15, 25, 10, 13, 16, 11, 13, 20, 18, 21, 17, 26, 27, 28, 29, 30, 17, 31, 18, 32, 33, 34, 22, 35, 23, 36, 23, 37, 38 }, order { double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 19, bottom 14, below 24, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 112251, 10, -4 }, { 112251, 10, -4 }, { 121312, 10, -4 }, { 121312, 10, -4 }, { 48059, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 7404, 10, -3 }, { 80622, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 112179, 10, -4 }, { 112179, 10, -4 }, { 126669, 10, -4 }, { 126669, 10, -4 }, { 2, 10, 0 } }, y { { -15173, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { -15173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { 14827, 10, -4 }, { -173, 10, -4 }, { -552, 10, -3 }, { 15173, 10, -4 }, { -381, 10, -4 }, { 10035, 10, -4 }, { -8273, 10, -4 }, { -11373, 10, -4 }, { 12927, 10, -4 }, { -11373, 10, -4 }, { -15173, 10, -4 }, { -21373, 10, -4 }, { -15173, 10, -4 }, { 12927, 10, -4 }, { 12927, 10, -4 }, { 21027, 10, -4 }, { 21027, 10, -4 }, { -1172, 10, -3 }, { 21373, 10, -4 }, { -3502, 10, -4 }, { 13156, 10, -4 }, { -2073, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 5, 6, 6, 8, 8, 9, 9, 9, 11, 11, 12, 15, 16, 20, 21, 22 }, aid2 { 14, 7, 12, 7, 15, 13, 16, 11, 13, 20, 18, 21, 17, 17, 18, 22, 23, 23 } } } } } }, 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 { 444, 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 3 }, { 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 4 }, { 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 '00000371E07830000000000000000000000000000000000000003060 C0000000000000C15400001A00000800000D048098003208C00002008802A0D208000200002400 000888010000C808203280151080610024C00108898788C8F08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic 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 "(2S)-2-[3-[2-naphthalenyl(oxo)methyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[3-(naphthalene-2-carbonyl)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(3-naphthalen-2-ylcarbonylphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[3-(2-naphthoyl)phenyl]propionic 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/C20H16O3/c1-13(20(22)23)15-7-4-8-17(11-15)19(21)1 8-10-9-14-5-2-3-6-16(14)12-18/h2-13H,1H3,(H,22,23)/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MOINHRKKUXTDAL-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 44, 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 "304.109944368" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H16O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC(=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=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@@H](C1=CC(=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=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 { 544, 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 "304.109944368" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }