PC-Compounds ::= { { id { id cid 23672302 }, 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 }, element { s, na, o, o, o, 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 }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 4, 5, 9, 3, 7, 13, 14, 15, 9, 17, 11, 21, 22, 23, 10, 12, 19, 16, 20, 16, 18, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 18, 34, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, double, double, single, ionic, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3832, 10, -3 }, { 55981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 26924, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 89923, 10, -4 }, { 86315, 10, -4 }, { 76249, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 20818, 10, -4 }, { 25847, 10, -4 }, { 3303, 10, -3 }, { 63509, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 93044, 10, -4 }, { 9528, 10, -3 }, { 86802, 10, -4 }, { 80958, 10, -4 }, { 89436, 10, -4 }, { 91673, 10, -4 }, { 81606, 10, -4 }, { 73128, 10, -4 }, { 70891, 10, -4 } }, y { { -11941, 10, -4 }, { -26941, 10, -4 }, { -21941, 10, -4 }, { -18368, 10, -4 }, { -11941, 10, -4 }, { -1941, 10, -4 }, { 3059, 10, -4 }, { 183, 10, -2 }, { -1941, 10, -4 }, { 3059, 10, -4 }, { 13267, 10, -4 }, { 13059, 10, -4 }, { -6941, 10, -4 }, { 6719, 10, -4 }, { -11789, 10, -4 }, { 18405, 10, -4 }, { 13059, 10, -4 }, { 18059, 10, -4 }, { -2288, 10, -4 }, { 2851, 10, -4 }, { 23334, 10, -4 }, { 9659, 10, -4 }, { 26941, 10, -4 }, { -1572, 10, -4 }, { -10041, 10, -4 }, { -12311, 10, -4 }, { 9819, 10, -4 }, { 12088, 10, -4 }, { 3619, 10, -4 }, { -10713, 10, -4 }, { -17895, 10, -4 }, { -12866, 10, -4 }, { 24605, 10, -4 }, { 16159, 10, -4 }, { 24259, 10, -4 }, { -8487, 10, -4 }, { -27, 10, -3 }, { 17976, 10, -4 }, { 26454, 10, -4 }, { 28691, 10, -4 }, { 6539, 10, -4 }, { 4302, 10, -4 }, { 1278, 10, -3 }, { 30062, 10, -4 }, { 32299, 10, -4 }, { 2382, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 10, 11, 11, 12, 12, 17, 19 }, aid2 { 9, 17, 10, 12, 19, 16, 20, 16, 18, 18, 20 } } } } } }, 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 { 496, 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 3 }, { 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 3 }, { 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 '00000371E07830204000000000000000000000000000000000003060 00000000000000C15000001804000000000E008058003201C00000028002204200704200402000 000888100000880820228011108020002080000888070080C00FC0000280001400008000050000 280000000000000000'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 "sodium;2,6-ditert-butylnaphthalene-1-sulfonate" }, { 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 "sodium;2,6-ditert-butyl-1-naphthalenesulfonate" }, { 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 "sodium;2,6-ditert-butylnaphthalene-1-sulfonate" }, { 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 "sodium;2,6-ditert-butylnaphthalene-1-sulfonate" }, { 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 "sodium;2,6-ditert-butylnaphthalene-1-sulfonate" }, { 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 "sodium;2,6-ditert-butylnaphthalene-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15 (18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYEXKDCAGSHWSD-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "342.12656005" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23NaO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "342.4" }, { 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=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na +]" }, { 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=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na +]" }, { 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 { 656, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "342.12656005" } }, count { heavy-atom 23, 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 } } }