PC-Compounds ::= { { id { id cid 23696005 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, na, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 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, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 5, 26, 3, 7, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 17, 50, 51, 18, 52, 53, 19, 54, 55, 20, 56, 57, 21, 58, 59, 22, 60, 61, 23, 62, 63, 24, 64, 65, 25, 66, 67, 27, 68, 69, 26, 28, 29, 70, 71, 72, 30, 73, 31, 74, 31, 75, 76 }, order { single, double, double, single, ionic, 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, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 201865, 10, -4 }, { 210526, 10, -4 }, { 201865, 10, -4 }, { 211865, 10, -4 }, { 191865, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 167224, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 3732, 10, -3 }, { 184545, 10, -4 }, { 2866, 10, -3 }, { 193205, 10, -4 }, { 201865, 10, -4 }, { 2, 10, 0 }, { 193205, 10, -4 }, { 210526, 10, -4 }, { 201865, 10, -4 }, { 210526, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 171899, 10, -4 }, { 17987, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 18853, 10, -3 }, { 18056, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 187836, 10, -4 }, { 215895, 10, -4 }, { 201865, 10, -4 }, { 215895, 10, -4 } }, y { { 75, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -2131, 10, -4 }, { -106, 10, -2 }, { -12869, 10, -4 }, { -206, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { -206, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 28, 29, 30 }, aid2 { 26, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 476, 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 3 }, { 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 0 }, { 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 20 }, { 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 '00000371F07830204000000000000000000000000000000000003000 00000000000000010000001804000000000C008058003201800000028002204200704200402000 000888180000880820228011108020002080000888070080C00E00000000000400000000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-icosylbenzenesulfonate" }, { 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 "sodium;2-eicosylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-icosylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-icosylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-icosylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;2-arachylbesylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H46O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15 -16-17-18-19-22-25-23-20-21-24-26(25)30(27,28)29;/h20-21,23-24H,2-19,22H2,1H3, (H,27,28,29);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZDXVQRJWTWMIBR-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.29871075" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H45NaO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]" }, { 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 { 656, 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 "460.29871075" } }, count { heavy-atom 31, 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 2, tautomers -1 } } }