PC-Compounds ::= { { id { id cid 60196422 }, 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 }, element { s, na, o, o, o, 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 }, 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, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 3, 4, 5, 13, 3, 7, 8, 20, 21, 10, 14, 12, 22, 23, 10, 11, 13, 24, 15, 16, 18, 25, 26, 17, 15, 27, 28, 19, 29, 19, 30, 31, 32, 33, 34 }, order { single, double, double, single, ionic, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 65301, 10, -4 }, { 5666, 10, -3 }, { 73981, 10, -4 }, { 3866, 10, -3 }, { 476, 10, -2 }, { 3866, 10, -3 }, { 82622, 10, -4 }, { 3, 10, 0 }, { 5666, 10, -3 }, { 476, 10, -2 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 91301, 10, -4 }, { 2134, 10, -3 }, { 61298, 10, -4 }, { 69268, 10, -4 }, { 77984, 10, -4 }, { 70014, 10, -4 }, { 47528, 10, -4 }, { 78618, 10, -4 }, { 86589, 10, -4 }, { 62018, 10, -4 }, { 47528, 10, -4 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 9438, 10, -3 }, { 96682, 10, -4 }, { 88222, 10, -4 }, { 1597, 10, -3 } }, y { { -7673, 10, -4 }, { -22673, 10, -4 }, { -17673, 10, -4 }, { -7673, 10, -4 }, { -7673, 10, -4 }, { 2085, 10, -4 }, { 7119, 10, -4 }, { 7052, 10, -4 }, { 7327, 10, -4 }, { 198, 10, -3 }, { 17327, 10, -4 }, { 2018, 10, -4 }, { 2327, 10, -4 }, { 17535, 10, -4 }, { 22673, 10, -4 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { 6985, 10, -4 }, { 17327, 10, -4 }, { -2649, 10, -4 }, { -268, 10, -3 }, { 11786, 10, -4 }, { 11817, 10, -4 }, { -422, 10, -3 }, { -2716, 10, -4 }, { -2746, 10, -4 }, { 20656, 10, -4 }, { 28873, 10, -4 }, { 28527, 10, -4 }, { 4227, 10, -4 }, { 1604, 10, -4 }, { 10064, 10, -4 }, { 12366, 10, -4 }, { 20427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 9, 11, 11, 13, 14, 16, 17 }, aid2 { 10, 14, 10, 11, 13, 15, 16, 17, 15, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 363, 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 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 '00000371C07030204000000000000000000000000000000000003060 00000000000000C15000001804000000000C008058003201C00000028002204200704200402000 000888180000880820228011108020002080000888070080C00EC0000280001400008000050000 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 "sodium;7-butylnaphthalene-1-sulfonate" }, { 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;7-butyl-1-naphthalenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;7-butylnaphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;7-butylnaphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;7-butylnaphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;7-butylnaphthalene-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H16O3S.Na/c1-2-3-5-11-8-9-12-6-4-7-14(13(12)10 -11)18(15,16)17;/h4,6-10H,2-3,5H2,1H3,(H,15,16,17);/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 "QPCATMSYDLOGEE-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 "286.06395979" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15NaO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC2=C(C=CC=C2S(=O)(=O)[O-])C=C1.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC2=C(C=CC=C2S(=O)(=O)[O-])C=C1.[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 "286.06395979" } }, count { heavy-atom 19, 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 } } }