PC-Compounds ::= { { id { id cid 5364713 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 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, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 19, 21, 22, 62, 4, 5, 23, 24, 7, 25, 26, 9, 27, 28, 8, 10, 29, 30, 12, 31, 32, 11, 33, 34, 14, 35, 36, 13, 37, 38, 15, 39, 40, 17, 41, 42, 16, 43, 44, 19, 45, 46, 18, 47, 48, 20, 49, 50, 18, 51, 52, 53, 54, 55, 56, 57, 22, 58, 59, 60, 61 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 51, right 18, rtop 15, rbottom 52, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 5135, 10, -3 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 111972, 10, -4 }, { 146613, 10, -4 }, { 77331, 10, -4 }, { 155273, 10, -4 }, { 146613, 10, -4 }, { 120632, 10, -4 }, { 163933, 10, -4 }, { 68671, 10, -4 }, { 137953, 10, -4 }, { 163933, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 6001, 10, -3 }, { 172594, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 161379, 10, -4 }, { 157394, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 140507, 10, -4 }, { 144492, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 149167, 10, -4 }, { 153153, 10, -4 }, { 152719, 10, -4 }, { 148733, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 170039, 10, -4 }, { 166054, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 131847, 10, -4 }, { 135832, 10, -4 }, { 157828, 10, -4 }, { 161813, 10, -4 }, { 129292, 10, -4 }, { 143322, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 169494, 10, -4 }, { 177963, 10, -4 }, { 175694, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 2, 10, 0 } }, y { { 244, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { -56, 10, -2 }, { 294, 10, -2 }, { -6, 10, -2 }, { 294, 10, -2 }, { -156, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { -206, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { -356, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { 3415, 10, -3 }, { 3415, 10, -3 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { -6677, 10, -4 }, { 226, 10, -4 }, { 3415, 10, -3 }, { 3415, 10, -3 }, { 477, 10, -4 }, { -6426, 10, -4 }, { 3415, 10, -3 }, { 3415, 10, -3 }, { -14523, 10, -4 }, { -21426, 10, -4 }, { 8323, 10, -4 }, { 15226, 10, -4 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { -21677, 10, -4 }, { -14774, 10, -4 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 15477, 10, -4 }, { 8574, 10, -4 }, { -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 }, { 3415, 10, -3 }, { 3415, 10, -3 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 263, 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 { 214, 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000800A080020200000006008000204200000000002000 000808000000080110020001000200000480000B000380C0A00000000000000000000000000000 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { 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 "2-[(Z)-octadec-9-enoxy]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KWVPFECTOKLOBL-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 73, 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 "312.302830514" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H40O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC=CCCCCCCCCOCCO" }, { 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\CCCCCCCCOCCO" }, { 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 { 295, 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 "312.302830514" } }, count { heavy-atom 22, 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 } } }