PC-Compounds ::= { { id { id cid 68148013 }, 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 }, element { o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 10, 32, 15, 12, 15, 31, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 10, 11, 23, 24, 12, 25, 13, 26, 27, 28, 14, 14, 29, 30, 16, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 32, 33, 34, 35 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 57932, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 77331, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 } }, y { { -2595, 10, -3 }, { 1405, 10, -3 }, { 1405, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { -6201, 10, -4 }, { -6201, 10, -4 }, { -207, 10, -2 }, { -207, 10, -2 }, { -207, 10, -2 }, { -207, 10, -2 }, { -6201, 10, -4 }, { -6201, 10, -4 }, { 215, 10, -3 }, { -10581, 10, -4 }, { -1905, 10, -3 }, { -21319, 10, -4 }, { -1405, 10, -3 }, { 215, 10, -3 }, { 1715, 10, -3 }, { -2905, 10, -3 }, { 2905, 10, -3 }, { 3525, 10, -3 }, { 2905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 12, 13 }, aid2 { 9, 10, 12, 13, 14, 14 } } } } } }, 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 { 218, 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 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 5 }, { 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 '00000371E07230000000000000000000000000000000000000003000 00000000000000010000001E00100800000C0C81980032C682C002008802255250008200002122 00088800066C88082622C2919384700864D411C8D807B0C0E00E00400040000800000080008000 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 "N-(4-hydroxy-3-pentyl-phenyl)acetamide" }, { 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 "N-(4-hydroxy-3-pentylphenyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxy-3-pentylphenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxy-3-pentylphenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-oxidanyl-3-pentyl-phenyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-amyl-4-hydroxy-phenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H19NO2/c1-3-4-5-6-11-9-12(14-10(2)15)7-8-13(11 )16/h7-9,16H,3-6H2,1-2H3,(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 "WUESZRUCZTYUBG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "221.141578849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H19NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "221.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=C(C=CC(=C1)NC(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1=C(C=CC(=C1)NC(=O)C)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 { 493, 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 "221.141578849" } }, count { heavy-atom 16, 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 } } }