PC-Compounds ::= { { id { id cid 61429 }, 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 }, 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, 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, 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, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 18, 19, 20, 64, 23, 24, 5, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 20, 49, 50, 21, 51, 52, 19, 22, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 24, 65, 66, 67, 68 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 19, bottom 22, below 53, parity any, 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, 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 }, conformers { { x { { 78753, 10, -4 }, { 143933, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 2269, 10, -3 }, { 126613, 10, -4 }, { 1403, 10, -3 }, { 73753, 10, -4 }, { 83753, 10, -4 }, { 135273, 10, -4 }, { 5369, 10, -4 }, { 65093, 10, -4 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 69369, 10, -4 }, { 89579, 10, -4 }, { 8483, 10, -3 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 68193, 10, -4 }, { 59723, 10, -4 }, { 61993, 10, -4 }, { 149303, 10, -4 }, { 68575, 10, -4 }, { 63825, 10, -4 }, { 85478, 10, -4 }, { 80728, 10, -4 } }, y { { 35119, 10, -4 }, { 5369, 10, -4 }, { 74148, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 43779, 10, -4 }, { 43779, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 48779, 10, -4 }, { 82809, 10, -4 }, { 82809, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 62, 10, -3 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 39395, 10, -4 }, { 41659, 10, -4 }, { 49885, 10, -4 }, { 15119, 10, -4 }, { 15119, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 54148, 10, -4 }, { 51879, 10, -4 }, { 4341, 10, -3 }, { 8469, 10, -4 }, { 88915, 10, -4 }, { 80688, 10, -4 }, { 80688, 10, -4 }, { 88915, 10, -4 } }, style { annotation { wavy }, aid1 { 18 }, aid2 { 22 } } } } } }, 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 { 159, 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 1 }, { 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 14 }, { 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 '00000371F07830000000000000000000000012240000000000000000 00000000000000000000001A00000800000814A080020200000006000000000000000000000000 0000000000000000100200000000400004000000000180C0A00000000000000000000000000000 000000000000000000'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 "hexadecan-1-ol;2-methyloxirane;oxirane" }, { 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 "1-hexadecanol;2-methyloxirane;oxirane" }, { 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 "hexadecan-1-ol;2-methyloxirane;oxirane" }, { 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 "hexadecan-1-ol;2-methyloxirane;oxirane" }, { 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 "hexadecan-1-ol;2-methyloxirane;oxirane" }, { 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 "ethylene oxide;hexadecan-1-ol;propylene oxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H34O.C3H6O.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-1 3-14-15-16-17;1-3-2-4-3;1-2-3-1/h17H,2-16H2,1H3;3H,2H2,1H3;1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GTABBGRXERZUAH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.32904526" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H44O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1" }, { 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 { 453, 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 "344.32904526" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }