PC-Compounds ::= { { id { id cid 6439776 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 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, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 5, 6, 12, 52, 22, 23, 22, 6, 7, 24, 9, 25, 8, 26, 27, 10, 28, 29, 11, 30, 15, 31, 32, 12, 33, 13, 34, 14, 35, 36, 16, 37, 38, 19, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 49, 50, 51, 21, 47, 48, 22, 53, 54, 55, 56, 57 }, order { single, 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, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 34, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 30, right 11, rtop 33, rbottom 12, 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, 54, 55, 56, 57 }, conformers { { x { { 137583, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 142583, 10, -4 }, { 132583, 10, -4 }, { 151244, 10, -4 }, { 159904, 10, -4 }, { 123923, 10, -4 }, { 168564, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 177224, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 185885, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 146967, 10, -4 }, { 128199, 10, -4 }, { 155229, 10, -4 }, { 147258, 10, -4 }, { 155919, 10, -4 }, { 163889, 10, -4 }, { 123923, 10, -4 }, { 172549, 10, -4 }, { 164579, 10, -4 }, { 115263, 10, -4 }, { 111972, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 173239, 10, -4 }, { 18121, 10, -3 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 188985, 10, -4 }, { 191254, 10, -4 }, { 182785, 10, -4 }, { 101233, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -1338, 10, -3 }, { 1028, 10, -3 }, { -472, 10, -3 }, { 1028, 10, -3 }, { -472, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { 28, 10, -3 }, { -472, 10, -3 }, { 28, 10, -3 }, { 28, 10, -3 }, { -9104, 10, -4 }, { -9104, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 648, 10, -3 }, { 503, 10, -3 }, { 503, 10, -3 }, { -1092, 10, -3 }, { 338, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 503, 10, -3 }, { 503, 10, -3 }, { -5089, 10, -4 }, { 338, 10, -3 }, { 5649, 10, -4 }, { 1338, 10, -3 }, { -9469, 10, -4 }, { -9469, 10, -4 }, { 5649, 10, -4 }, { 338, 10, -3 }, { -5089, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 5, 6, 12 }, aid2 { 7, 9, 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 { 34, 10, 1 } }, { 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 4 }, { 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 '00000371F07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800141200210002500004C00008300388C8A08000000000000000000000000000 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 "methyl (E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate" }, { 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 "(E)-9-hydroxy-11-(3-pentyl-2-oxiranyl)-10-undecenoic acid methyl ester" }, { 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 "methyl (E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate" }, { 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 "methyl (E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate" }, { 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 "methyl (E)-9-oxidanyl-11-(3-pentyloxiran-2-yl)undec-10-enoate" }, { 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 "(E)-11-(3-amyloxiran-2-yl)-9-hydroxy-undec-10-enoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9 -6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FDTOYUCBNJBGLQ-CCEZHUSRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "326.24570956" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H34O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1C(O1)C=CC(CCCCCCCC(=O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1C(O1)/C=C/C(CCCCCCCC(=O)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 591, 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 "326.24570956" } }, count { heavy-atom 23, 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 } } }