PC-Compounds ::= { { id { id cid 20400541 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18 }, aid2 { 11, 43, 16, 44, 4, 5, 6, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 12, 13, 25, 26, 14, 27, 28, 15, 29, 30, 17, 16, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 18, 18, 41, 42 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 { { 2768, 10, -3 }, { 6232, 10, -3 }, { 45, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 5366, 10, -3 }, { 6, 10, 0 }, { 3, 10, 0 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 5366, 10, -3 }, { 7, 10, 0 }, { 2, 10, 0 }, { 5366, 10, -3 }, { 3634, 10, -3 }, { 45, 10, -1 }, { 4288, 10, -3 }, { 38894, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 55781, 10, -4 }, { 59766, 10, -4 }, { 61077, 10, -4 }, { 54174, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 5903, 10, -3 }, { 5986, 10, -3 }, { 5366, 10, -3 }, { 4746, 10, -3 }, { 7, 10, 0 }, { 762, 10, -2 }, { 7, 10, 0 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 3097, 10, -3 }, { 45, 10, -1 }, { 2231, 10, -3 }, { 6232, 10, -3 } }, y { { -44, 10, -2 }, { -244, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -44, 10, -2 }, { 206, 10, -2 }, { 1426, 10, -3 }, { 1426, 10, -3 }, { -94, 10, -2 }, { -94, 10, -2 }, { 306, 10, -2 }, { 1426, 10, -3 }, { 1426, 10, -3 }, { -194, 10, -2 }, { -194, 10, -2 }, { -244, 10, -2 }, { 21426, 10, -4 }, { 14523, 10, -4 }, { -506, 10, -4 }, { 3479, 10, -4 }, { 3479, 10, -4 }, { -506, 10, -4 }, { 14774, 10, -4 }, { 21677, 10, -4 }, { 20366, 10, -4 }, { 16381, 10, -4 }, { 16381, 10, -4 }, { 20366, 10, -4 }, { -63, 10, -2 }, { 306, 10, -2 }, { 368, 10, -2 }, { 306, 10, -2 }, { 806, 10, -3 }, { 1426, 10, -3 }, { 2046, 10, -3 }, { 2046, 10, -3 }, { 1426, 10, -3 }, { 806, 10, -3 }, { -225, 10, -2 }, { -306, 10, -2 }, { -75, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 12, 16, 17 }, aid2 { 11, 12, 17, 16, 18, 18 } } } } } }, 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 { 21, 10, 1 } }, { 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 2 }, { 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 7 }, { 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 '00000371E07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000E048098003206800002008002204200000200002020 0008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,1-dipropylbutyl)benzene-1,4-diol" }, { 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 "2-(4-propylheptan-4-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-propylheptan-4-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-propylheptan-4-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-propylheptan-4-yl)benzene-1,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,1-dipropylbutyl)hydroquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H26O2/c1-4-9-16(10-5-2,11-6-3)14-12-13(17)7-8- 15(14)18/h7-8,12,17-18H,4-6,9-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JMPZOWCPVYIDTI-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 { 61, 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 "250.193280068" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H26O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(CCC)(CCC)C1=C(C=CC(=C1)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(CCC)(CCC)C1=C(C=CC(=C1)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 { 405, 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 "250.193280068" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }