PC-Compounds ::= { { id { id cid 60196429 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 2, 3, 4, 9, 49, 8, 10, 12, 9, 11, 12, 8, 9, 14, 16, 18, 19, 24, 20, 21, 25, 26, 14, 15, 17, 27, 22, 23, 28, 17, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 81282, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 81244, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 86639, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 93041, 10, -4 }, { 95343, 10, -4 }, { 86882, 10, -4 }, { 75044, 10, -4 }, { 8122, 10, -3 }, { 87443, 10, -4 }, { 5135, 10, -3 } }, y { { -1595, 10, -3 }, { -2595, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -1158, 10, -4 }, { -6297, 10, -4 }, { -6192, 10, -4 }, { 14397, 10, -4 }, { 9258, 10, -4 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -1225, 10, -4 }, { -16191, 10, -4 }, { 3025, 10, -3 }, { 25, 10, -3 }, { 1215, 10, -3 }, { -12496, 10, -4 }, { -9312, 10, -4 }, { 20596, 10, -4 }, { 12379, 10, -4 }, { 34419, 10, -4 }, { 3215, 10, -3 }, { 23681, 10, -4 }, { 23681, 10, -4 }, { 3215, 10, -3 }, { 34419, 10, -4 }, { 4419, 10, -4 }, { 215, 10, -3 }, { -6319, 10, -4 }, { -1595, 10, -3 }, { -2215, 10, -3 }, { -1595, 10, -3 }, { -6606, 10, -4 }, { 1854, 10, -4 }, { 4156, 10, -4 }, { -16168, 10, -4 }, { -22391, 10, -4 }, { -16215, 10, -4 }, { -2905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 13, 13, 16 }, aid2 { 8, 12, 9, 12, 8, 9, 14, 16, 14, 17, 17 } } } } } }, 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 { 489, 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 00000000000000C15000001804000800000D008058003201C00000828002204200704200402000 000888100000880820228011108020002080000888070080C00ED000028000140000A000050000 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 "2,4,7-triisopropylnaphthalene-1-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 "2,4,7-tri(propan-2-yl)-1-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 "2,4,7-tri(propan-2-yl)naphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4,7-tri(propan-2-yl)naphthalene-1-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 "2,4,7-tri(propan-2-yl)naphthalene-1-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 "2,4,7-triisopropylnaphthalene-1-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/C19H26O3S/c1-11(2)14-7-8-15-16(12(3)4)10-17(13(5) 6)19(18(15)9-14)23(20,21)22/h7-13H,1-6H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YYULUYUZVZOOKX-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 { 53, 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 "334.16026586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H26O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.5" }, { 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=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C" }, { 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=CC2=C(C=C1)C(=CC(=C2S(=O)(=O)O)C(C)C)C(C)C" }, { 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 "334.16026586" } }, 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 1, tautomers -1 } } }