PC-Compounds ::= { { id { id cid 57135083 }, 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, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 13, 16, 10, 30, 8, 17, 31, 17, 7, 8, 18, 19, 10, 20, 21, 9, 11, 12, 22, 23, 14, 24, 15, 25, 14, 15, 26, 27, 17, 28, 29 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 { { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 6001, 10, -3 }, { 2, 10, 0 } }, y { { -2345, 10, -3 }, { 4655, 10, -3 }, { 2155, 10, -3 }, { -4345, 10, -3 }, { -4345, 10, -3 }, { 2155, 10, -3 }, { 3155, 10, -3 }, { 1655, 10, -3 }, { 655, 10, -3 }, { 3655, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { -2845, 10, -3 }, { -3845, 10, -3 }, { 15724, 10, -4 }, { 22627, 10, -4 }, { 37376, 10, -4 }, { 30473, 10, -4 }, { 30724, 10, -4 }, { 37627, 10, -4 }, { 465, 10, -3 }, { 465, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { -22624, 10, -4 }, { -29527, 10, -4 }, { 4965, 10, -3 }, { -4965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 13, 13 }, aid2 { 11, 12, 14, 15, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 256, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371C07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802300E800006008802A0D208020208002420 000888014608C80D363284351E827920A4C0110BA9878ACCB0CE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-hydroxy-1-oxobutyl)phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-oxidanylbutanoyl)phenoxy]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(4-hydroxybutanoyl)phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H14O5/c13-7-1-2-11(14)9-3-5-10(6-4-9)17-8-12(1 5)16/h3-6,13H,1-2,7-8H2,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPVKYAUGLNUTMX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 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 "2021.05.07" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(=O)CCCO)OCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C(=O)CCCO)OCC(=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 "2021.05.07" }, value fval { 838, 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 "238.08412354" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }