PC-Compounds ::= { { id { id cid 11954063 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 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, 22, 22, 22 }, aid2 { 6, 7, 10, 40, 12, 45, 23, 57, 23, 7, 8, 24, 9, 25, 10, 26, 27, 11, 28, 29, 12, 30, 14, 31, 32, 13, 33, 15, 34, 35, 17, 36, 37, 16, 38, 39, 18, 41, 42, 20, 43, 44, 19, 46, 47, 21, 48, 49, 50, 51, 52, 22, 53, 54, 23, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 33, 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 }, conformers { { x { { 134292, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 139292, 10, -4 }, { 120632, 10, -4 }, { 147953, 10, -4 }, { 111972, 10, -4 }, { 156613, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 165273, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 173933, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 182594, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 124908, 10, -4 }, { 143676, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 151938, 10, -4 }, { 143967, 10, -4 }, { 106603, 10, -4 }, { 152628, 10, -4 }, { 160598, 10, -4 }, { 108681, 10, -4 }, { 90666, 10, -4 }, { 98637, 10, -4 }, { 169258, 10, -4 }, { 161288, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 106603, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 169948, 10, -4 }, { 177919, 10, -4 }, { 97942, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 185694, 10, -4 }, { 187963, 10, -4 }, { 179494, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 2, 10, 0 } }, y { { -1116, 10, -3 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -6884, 10, -4 }, { -6884, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -156, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 156, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -2869, 10, -4 }, { 56, 10, -2 }, { 7869, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 6, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 6, 7, 10, 12 }, aid2 { 8, 9, 2, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 321, 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 5 }, { 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 3 }, { 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 15 }, { 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 '00000371F07838000000000000000000000012000000000000000000 00000000000000000000001A00000800000814A080020208000006000800009008000000000000 00000001000000011012000000024000050000010001C8E8A48000000000000000000000000000 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 "9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid" }, { 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 "9,10-dihydroxy-11-(3-pentyl-2-oxiranyl)undecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9,10-dihydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "9,10-bis(oxidanyl)-11-(3-pentyloxiran-2-yl)undecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "11-(3-amyloxiran-2-yl)-9,10-dihydroxy-undecanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)1 0-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZOMBDDWLMOSVKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 36, 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 "330.24062418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC1C(O1)CC(C(CCCCCCCC(=O)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 "CCCCCC1C(O1)CC(C(CCCCCCCC(=O)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 { 903, 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 "330.24062418" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }