PC-Compounds ::= { { id { id cid 70632462 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 17, 12, 18, 9, 41, 10, 42, 17, 18, 9, 11, 23, 24, 10, 12, 25, 26, 13, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 19, 18, 20, 21, 39, 22, 40, 22, 43, 44 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 7, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 14, below 28, 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 }, conformers { { x { { 94651, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 108681, 10, -4 }, { 3403, 10, -3 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 97751, 10, -4 }, { 89282, 10, -4 }, { 91551, 10, -4 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 111972, 10, -4 }, { 2, 10, 0 }, { 100021, 10, -4 }, { 85991, 10, -4 } }, y { { -6, 10, -2 }, { -206, 10, -2 }, { 294, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { -206, 10, -2 }, { 244, 10, -2 }, { -156, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -356, 10, -2 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { -25349, 10, -4 }, { -25349, 10, -4 }, { 213, 10, -2 }, { -218, 10, -2 }, { 15226, 10, -4 }, { 8323, 10, -4 }, { -1085, 10, -3 }, { -1085, 10, -3 }, { 34769, 10, -4 }, { 325, 10, -2 }, { 24031, 10, -4 }, { -56, 10, -2 }, { 6, 10, -2 }, { -56, 10, -2 }, { -175, 10, -2 }, { -337, 10, -2 }, { 356, 10, -2 }, { -175, 10, -2 }, { -337, 10, -2 }, { -418, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 15, 15, 16, 19, 20, 21 }, aid2 { 3, 4, 16, 19, 20, 21, 22, 22 } } } } } }, 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 { 323, 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 6 }, { 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 2 }, { 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 10 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320880000600880220D208000200002400 000888010008C808363280351882710025C00108A987CBC8A08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(3-hydroxybutyl) benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid bis(3-hydroxybutyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(3-hydroxybutyl) benzene-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(3-hydroxybutyl) benzene-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(3-oxidanylbutyl) benzene-1,2-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzene-1,2-dicarboxylic acid bis(3-hydroxybutyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H22O6/c1-11(17)7-9-21-15(19)13-5-3-4-6-14(13)1 6(20)22-10-8-12(2)18/h3-6,11-12,17-18H,7-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZHSBUVWOGBAURG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "310.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)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 { 931, 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 "310.14163842" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }