PC-Compounds ::= { { id { id cid 5389617 }, 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 }, element { s, s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 4, 8, 10, 5, 6, 9, 11, 17, 39, 9, 24, 25, 12, 13, 14, 15, 16, 17, 26, 18, 27, 19, 28, 20, 29, 21, 30, 31, 32, 22, 33, 22, 34, 23, 35, 23, 36, 37, 38 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 8, right 12, rtop 17, rbottom 26, parity same, 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 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 6135, 10, -3 }, { 4135, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 4269, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 87, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 406, 10, -2 }, { 406, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { 487, 10, -2 }, { -487, 10, -2 }, { -6, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 13, 14, 15, 16, 18, 19, 20, 21, 22, 22, 23, 23 } } } } } }, 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 { 596, 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 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 6 }, { 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 '00000371E07838006000000000000000000000000000000000003060 00000000000000014000001A04000800000800A4D002B0018000020A8000204200704200002008 10088818000088083422A011108030002080002898070000000000000000000000000000000000 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 "(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol" }, { 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 "(Z)-3,4-bis(benzenesulfonyl)-2-buten-1-ol" }, { 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 "(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol" }, { 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 "(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol" }, { 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 "(Z)-3,4-bis(phenylsulfonyl)but-2-en-1-ol" }, { 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 "(Z)-3,4-dibesylbut-2-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15 )13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIAKDUWZCKEZRU-WJDWOHSUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 14, 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 "352.04391595" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H16O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)S(=O)(=O)CC(=CCO)S(=O)(=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)S(=O)(=O)C/C(=C/CO)/S(=O)(=O)C2=CC=CC=C2" }, { 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 { 105, 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 "352.04391595" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }