PC-Compounds ::= { { id { id cid 21158594 }, 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 }, element { o, o, o, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 13, 50, 22, 22, 6, 7, 23, 9, 24, 8, 25, 26, 10, 27, 28, 12, 29, 11, 30, 31, 14, 32, 33, 13, 34, 15, 35, 17, 36, 37, 16, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 22, 46, 47, 21, 48, 49, 51, 52, 53 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 35, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 29, right 12, rtop 34, rbottom 13, parity opposite, 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 }, conformers { { x { { 94282, 10, -4 }, { 63301, 10, -4 }, { 177224, 10, -4 }, { 168564, 10, -4 }, { 99282, 10, -4 }, { 89282, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 80622, 10, -4 }, { 125263, 10, -4 }, { 133923, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 142583, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 151244, 10, -4 }, { 3732, 10, -3 }, { 159904, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 168564, 10, -4 }, { 103666, 10, -4 }, { 84898, 10, -4 }, { 111928, 10, -4 }, { 103957, 10, -4 }, { 112617, 10, -4 }, { 120588, 10, -4 }, { 80622, 10, -4 }, { 129248, 10, -4 }, { 121278, 10, -4 }, { 129938, 10, -4 }, { 137908, 10, -4 }, { 71962, 10, -4 }, { 68671, 10, -4 }, { 146569, 10, -4 }, { 138598, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 147258, 10, -4 }, { 155229, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 163889, 10, -4 }, { 155919, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 57932, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -1271, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -8434, 10, -4 }, { -8434, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 715, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -1025, 10, -3 }, { 405, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 1405, 10, -3 }, { 1319, 10, -4 }, { -715, 10, -3 }, { -9419, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 5, 6, 13 }, aid2 { 7, 9, 2 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 322, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800141200210002500004C00008300388C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-hydroxyoct-1-enyl]-2-oxiranyl]octanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-oxidanyloct-1-enyl]oxiran-2-yl]octanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3-[(E)-3-hydroxyoct-1-enyl]oxiran-2-yl]caprylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8 -5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BWLQUNFALXKBSJ-BUHFOSPRSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.22223447" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H31O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(C=CC1C(O1)CCCCCCCC(=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(/C=C/C1C(O1)CCCCCCCC(=O)[O-])O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 729, 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 "311.22223447" } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }