PC-Compounds ::= { { id { id cid 58734576 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 2, 3, 4, 11, 52, 7, 15, 16, 17, 7, 9, 13, 18, 9, 11, 12, 19, 11, 13, 14, 21, 22, 25, 26, 23, 24, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 20, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, 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, 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 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 68834, 10, -4 }, { 6001, 10, -3 }, { 6895, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68718, 10, -4 }, { 78834, 10, -4 }, { 58835, 10, -4 }, { 7801, 10, -3 }, { 6895, 10, -3 }, { 7801, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 62519, 10, -4 }, { 68647, 10, -4 }, { 74918, 10, -4 }, { 78762, 10, -4 }, { 85033, 10, -4 }, { 78905, 10, -4 }, { 58906, 10, -4 }, { 52635, 10, -4 }, { 58763, 10, -4 }, { 83368, 10, -4 }, { 68878, 10, -4 }, { 83368, 10, -4 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 2, 10, 0 } }, y { { 12673, 10, -4 }, { 17673, 10, -4 }, { 4012, 10, -4 }, { 21333, 10, -4 }, { -17673, 10, -4 }, { -2327, 10, -4 }, { -7674, 10, -4 }, { 12673, 10, -4 }, { 7673, 10, -4 }, { -2327, 10, -4 }, { 7673, 10, -4 }, { 22673, 10, -4 }, { -7327, 10, -4 }, { -7327, 10, -4 }, { -27673, 10, -4 }, { -17789, 10, -4 }, { -17558, 10, -4 }, { -2536, 10, -4 }, { 13019, 10, -4 }, { 7881, 10, -4 }, { 27673, 10, -4 }, { 27673, 10, -4 }, { -17327, 10, -4 }, { -2327, 10, -4 }, { 28873, 10, -4 }, { -13527, 10, -4 }, { -1127, 10, -4 }, { -27601, 10, -4 }, { -33872, 10, -4 }, { -27744, 10, -4 }, { -23988, 10, -4 }, { -17861, 10, -4 }, { -11589, 10, -4 }, { -11358, 10, -4 }, { -17486, 10, -4 }, { -23757, 10, -4 }, { -5656, 10, -4 }, { 19219, 10, -4 }, { 11002, 10, -4 }, { 22303, 10, -4 }, { 30773, 10, -4 }, { 33042, 10, -4 }, { 33042, 10, -4 }, { 30773, 10, -4 }, { 22303, 10, -4 }, { -17327, 10, -4 }, { -23527, 10, -4 }, { -17327, 10, -4 }, { 3042, 10, -4 }, { 773, 10, -4 }, { -7697, 10, -4 }, { 14573, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 7, 8, 8, 9, 10, 10, 18, 19 }, aid2 { 7, 9, 13, 18, 9, 11, 19, 11, 13, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 524, 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 1 }, { 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 4 }, { 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 '00000371E07830004000000000000000000000000000000000003060 00000000000000C15000001804000800000F008058003201C00000828002204200704200402000 000888100000880820228011108020002080000888070080C00FD000028000140000A000050000 280000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-tert-butyl-1,3-diisopropyl-naphthalene-2-sulfonic acid" }, { 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 "5-tert-butyl-1,3-di(propan-2-yl)-2-naphthalenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-tert-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfo nic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-tert-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-tert-butyl-1,3-di(propan-2-yl)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-tert-butyl-1,3-diisopropyl-naphthalene-2-sulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28O3S/c1-12(2)15-11-16-14(9-8-10-17(16)20(5,6 )7)18(13(3)4)19(15)24(21,22)23/h8-13H,1-7H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AKNKOOIBNZSUOY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.17591592" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=C(C(=C2C=CC=C(C2=C1)C(C)(C)C)C(C)C)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=C(C(=C2C=CC=C(C2=C1)C(C)(C)C)C(C)C)S(=O)(=O)O" }, { 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 { 628, 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 "348.17591592" } }, count { heavy-atom 24, 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 } } }