PC-Compounds ::= { { id { id cid 70585818 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, c, c, c, c, c, c, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 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, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 67, 29, 75, 29, 5, 6, 30, 31, 7, 32, 33, 8, 34, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 12, 42, 43, 13, 44, 45, 14, 46, 47, 15, 48, 49, 16, 50, 51, 17, 52, 53, 18, 54, 55, 19, 56, 57, 20, 58, 59, 21, 60, 61, 62, 63, 64, 65, 66, 23, 24, 25, 29, 68, 69, 26, 70, 27, 71, 28, 72, 28, 73, 74 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 161254, 10, -4 }, { 90326, 10, -4 }, { 98987, 10, -4 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 91972, 10, -4 }, { 65991, 10, -4 }, { 100632, 10, -4 }, { 57331, 10, -4 }, { 109292, 10, -4 }, { 48671, 10, -4 }, { 117953, 10, -4 }, { 4001, 10, -3 }, { 126613, 10, -4 }, { 3135, 10, -3 }, { 135273, 10, -4 }, { 2269, 10, -3 }, { 143933, 10, -4 }, { 1403, 10, -3 }, { 152594, 10, -4 }, { 5369, 10, -4 }, { 81666, 10, -4 }, { 81666, 10, -4 }, { 90326, 10, -4 }, { 73006, 10, -4 }, { 90326, 10, -4 }, { 73006, 10, -4 }, { 81666, 10, -4 }, { 90326, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 148608, 10, -4 }, { 156579, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 166623, 10, -4 }, { 79546, 10, -4 }, { 7556, 10, -3 }, { 95696, 10, -4 }, { 67637, 10, -4 }, { 95696, 10, -4 }, { 67637, 10, -4 }, { 81666, 10, -4 }, { 95696, 10, -4 } }, y { { 9749, 10, -4 }, { 86319, 10, -4 }, { 71319, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 61319, 10, -4 }, { 71319, 10, -4 }, { 56319, 10, -4 }, { 56319, 10, -4 }, { 46319, 10, -4 }, { 46319, 10, -4 }, { 41319, 10, -4 }, { 76319, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15119, 10, -4 }, { 1285, 10, -3 }, { 438, 10, -3 }, { 6649, 10, -4 }, { 77145, 10, -4 }, { 70242, 10, -4 }, { 59419, 10, -4 }, { 59419, 10, -4 }, { 43219, 10, -4 }, { 43219, 10, -4 }, { 35119, 10, -4 }, { 89419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 24, 25, 26, 27 }, aid2 { 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 259, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 18 }, { 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 '00000371F07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000C00A09802320880000200880220D208000200002000 0008880100008808303280151080600024C00108880788C8A08E00000000000000000000000000 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 "octadecan-1-ol;2-phenylacetic 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 "1-octadecanol;2-phenylacetic 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 "octadecan-1-ol;2-phenylacetic 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 "octadecan-1-ol;2-phenylacetic 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 "octadecan-1-ol;2-phenylethanoic 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 "octadecan-1-ol;2-phenylacetic 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/C18H38O.C8H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14- 15-16-17-18-19;9-8(10)6-7-4-2-1-3-5-7/h19H,2-18H2,1H3;1-5H,6H2,(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HKEGRXQZPCMVHN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.34469533" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H46O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=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 "CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=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 { 575, 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 "406.34469533" } }, count { heavy-atom 29, 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 2, tautomers -1 } } }