PC-Compounds ::= { { id { id cid 93829 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 2, 3, 4, 13, 73, 6, 7, 13, 9, 33, 34, 8, 18, 10, 35, 36, 11, 37, 38, 12, 39, 40, 14, 41, 42, 15, 43, 44, 16, 17, 45, 46, 19, 47, 48, 20, 25, 21, 49, 50, 20, 51, 22, 52, 53, 26, 23, 54, 55, 24, 56, 57, 27, 58, 59, 28, 60, 61, 29, 62, 30, 63, 31, 64, 65, 32, 66, 67, 30, 68, 69, 70, 71, 72, 74, 75, 76 }, order { single, double, double, single, single, single, single, double, single, single, 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, double, single, single, single, single, single, single, 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, double, 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, 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 { { 106603, 10, -4 }, { 106603, 10, -4 }, { 96602, 10, -4 }, { 116603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 124202, 10, -4 }, { 124202, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 106603, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 124131, 10, -4 }, { 124131, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 13862, 10, -3 }, { 13862, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 101233, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 } }, y { { -3845, 10, -3 }, { -4845, 10, -3 }, { -3845, 10, -3 }, { -3845, 10, -3 }, { -2345, 10, -3 }, { -2845, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { -2345, 10, -3 }, { 155, 10, -3 }, { -2845, 10, -3 }, { 655, 10, -3 }, { -2845, 10, -3 }, { -2345, 10, -3 }, { 1655, 10, -3 }, { -2345, 10, -3 }, { -2845, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { -1345, 10, -3 }, { -2345, 10, -3 }, { 3155, 10, -3 }, { -2845, 10, -3 }, { 3655, 10, -3 }, { -28797, 10, -4 }, { -8103, 10, -4 }, { -2345, 10, -3 }, { 4655, 10, -3 }, { -23658, 10, -4 }, { -13242, 10, -4 }, { -2845, 10, -3 }, { 5155, 10, -3 }, { -332, 10, -2 }, { -332, 10, -2 }, { -7373, 10, -4 }, { -14276, 10, -4 }, { -187, 10, -2 }, { -187, 10, -2 }, { 473, 10, -4 }, { 7376, 10, -4 }, { -332, 10, -2 }, { -332, 10, -2 }, { 7627, 10, -4 }, { 724, 10, -4 }, { -187, 10, -2 }, { -187, 10, -2 }, { 15473, 10, -4 }, { 22376, 10, -4 }, { -332, 10, -2 }, { -332, 10, -2 }, { -225, 10, -3 }, { 22627, 10, -4 }, { 15724, 10, -4 }, { -187, 10, -2 }, { -187, 10, -2 }, { 30473, 10, -4 }, { 37376, 10, -4 }, { -332, 10, -2 }, { -332, 10, -2 }, { 37627, 10, -4 }, { 30724, 10, -4 }, { -34996, 10, -4 }, { -1904, 10, -4 }, { -187, 10, -2 }, { -187, 10, -2 }, { 45473, 10, -4 }, { 52376, 10, -4 }, { -26779, 10, -4 }, { -10121, 10, -4 }, { -23081, 10, -4 }, { -3155, 10, -3 }, { -33819, 10, -4 }, { -5155, 10, -3 }, { 56919, 10, -4 }, { 5465, 10, -3 }, { 46181, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 13, 16, 16, 18, 20, 25, 26, 29 }, aid2 { 7, 13, 18, 16, 20, 25, 20, 26, 29, 30, 30 } } } } } }, 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 { 568, 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 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 17 }, { 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 '00000371F07830004000000000000000000000000000000000003060 00000000000000C15000001804000800000C008058003201C00000828002204200704200402000 000888100000880820228011108020002080000888070080C00EC0000280001400008000050000 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 "2,3-di(nonyl)naphthalene-1-sulfonic acid" }, { 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 "2,3-di(nonyl)-1-naphthalenesulfonic acid" }, { 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 "2,3-di(nonyl)naphthalene-1-sulfonic acid" }, { 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 "2,3-di(nonyl)naphthalene-1-sulfonic acid" }, { 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 "2,3-di(nonyl)naphthalene-1-sulfonic acid" }, { 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 "2,3-di(nonyl)naphthalene-1-sulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-19-24-23-25-20-17-1 8-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2/h17-18,20,22-23H,3-16,1 9,21H2,1-2H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WDNQRCVBPNOTNV-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 { 111, 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 "460.30111643" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H44O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O" }, { 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 { 628, 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 "460.30111643" } }, count { heavy-atom 32, 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 } } }