PC-Compounds ::= { { id { id cid 5284499 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 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, 17, 18, 18, 19, 19, 19 }, aid2 { 18, 55, 3, 6, 20, 21, 7, 22, 23, 5, 8, 24, 25, 9, 26, 27, 10, 28, 29, 12, 32, 33, 11, 30, 31, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 18, 44, 45, 19, 46, 47, 17, 48, 49, 50, 51, 52, 53, 54 }, 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, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 12, lbottom 48, right 17, rtop 13, rbottom 49, parity same, type planar } }, 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 }, conformers { { x { { 141244, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 146613, 10, -4 } }, y { { -244, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { -294, 10, -2 }, { 206, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { 306, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -294, 10, -2 }, { 356, 10, -2 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { -1965, 10, -3 }, { -1965, 10, -3 }, { 6677, 10, -4 }, { -226, 10, -4 }, { -477, 10, -4 }, { 6426, 10, -4 }, { -1965, 10, -3 }, { -1965, 10, -3 }, { 14523, 10, -4 }, { 21426, 10, -4 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { -8323, 10, -4 }, { -15226, 10, -4 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { 21677, 10, -4 }, { 14774, 10, -4 }, { -1965, 10, -3 }, { -1965, 10, -3 }, { -15477, 10, -4 }, { -8574, 10, -4 }, { -1965, 10, -3 }, { -1965, 10, -3 }, { 29523, 10, -4 }, { 36426, 10, -4 }, { -356, 10, -2 }, { -275, 10, -2 }, { -3415, 10, -3 }, { -3415, 10, -3 }, { 40969, 10, -4 }, { 387, 10, -2 }, { 30231, 10, -4 }, { -275, 10, -2 } } } } } }, 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 { 175, 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 1 }, { 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 15 }, { 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 '00000371F07820000000000000000000000000000000000000000000 00000000000000000000001A00000800000800A080020200000002008000204200000000002000 0008080000000800100200010000400004800008000380C0A00000000000000000000000000000 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 "(Z)-octadec-9-en-1-ol" }, { 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 "(Z)-9-octadecen-1-ol" }, { 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 "(Z)-octadec-9-en-1-ol" }, { 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 "(Z)-octadec-9-en-1-ol" }, { 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 "(Z)-octadec-9-en-1-ol" }, { 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 "(Z)-octadec-9-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-1 7-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ALSTYHKOOCGGFT-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 74, 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 "268.276615768" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H36O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC=CCCCCCCCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCC/C=C\CCCCCCCCO" }, { 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 { 202, 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 "268.276615768" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }