PC-Compounds ::= { { id { id cid 107982 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 14, 19, 22, 21, 48, 14, 15, 42, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 11, 12, 29, 10, 30, 31, 13, 32, 33, 36, 37, 38, 39, 40, 41, 14, 34, 35, 16, 43, 44, 17, 18, 19, 45, 20, 46, 21, 21, 47, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 100021, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 100212, 10, -4 }, { 108681, 10, -4 }, { 106412, 10, -4 }, { 82891, 10, -4 }, { 80622, 10, -4 }, { 89091, 10, -4 }, { 54641, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 } }, y { { 1, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -5, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 55, 10, -1 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -469, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 10, -4 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { 69, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20 }, aid2 { 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 307, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000000000000003000 00000000000000010000001E00100800000D04C19806320682C006008802215210008208002020 000888810E8C880D263286B11B84702B64D6118BB807B8D8D28E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonan amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-nonanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methyl-N-vanillyl-pelargonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-1 1-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XJQPQKLURWNAAH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.21474379" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H29NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.21474379" } }, count { heavy-atom 22, 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 } } }