PC-Compounds ::= { { id { id cid 4936 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24 }, aid2 { 3, 4, 5, 6, 13, 7, 22, 7, 8, 25, 9, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 14, 19, 20, 21, 15, 16, 17, 18, 17, 35, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 23, 48, 49, 24, 50 }, order { 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 1, above 3, top 4, bottom 5, below -1, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 7, bottom 8, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 9, below 26, 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 }, conformers { { x { { 6001, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 95991, 10, -4 }, { 75991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 95991, 10, -4 }, { 102191, 10, -4 }, { 95991, 10, -4 }, { 75991, 10, -4 }, { 69791, 10, -4 }, { 75991, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 2, 10, 0 } }, y { { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -138, 10, -2 }, { -119, 10, -2 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -3975, 10, -3 }, { -3975, 10, -3 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -31, 10, -2 }, { -31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 188, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 312, 10, -2 }, { 25, 10, -1 }, { 188, 10, -2 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -131, 10, -2 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 6, 7, 13, 13, 14, 14, 15, 16 }, aid2 { 4, 2, 3, 15, 16, 17, 18, 17, 18 } } } } } }, 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 { 454, 10, 0 } }, { 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 5 }, { 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 0 }, { 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 7 }, { 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 '00000371E07838004000000000000000000000000000000000003060 00000000000000010000001A00000000000E14A09802320680000400C01A204200200208002020 000888000608880D262284311A823820A4C0110AA80780C0D00FA0000000000000004000000000 008000000000000000'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 "[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite" }, { 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 "sulfurous acid [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl 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 "[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite" }, { 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 "[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite" }, { 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 "[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite" }, { 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 "sulfurous acid [2-(4-tert-butylphenoxy)cyclohexyl] propargyl 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/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22 -16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZYHMJXZULPZUED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.15518048" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H26O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C" }, { 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 { 64, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.15518048" } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }