PC-Compounds ::= { { id { id cid 58734679 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 2, 3, 4, 9, 7, 9, 12, 8, 10, 12, 13, 14, 21, 15, 16, 22, 11, 11, 17, 18, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 } }, y { { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 12847, 10, -4 }, { -7847, 10, -4 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { -13, 10, -2 }, { 287, 10, -2 }, { 106, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { 22131, 10, -4 }, { 306, 10, -2 }, { 32869, 10, -4 }, { 19046, 10, -4 }, { -14046, 10, -4 }, { 10829, 10, -4 }, { -5829, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 10, 10, 11, 17, 18, 19 }, aid2 { 9, 12, 10, 12, 11, 11, 17, 18, 19, 20, 20 } } } } } }, charge -1, 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 { 408, 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 2 }, { 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 00000000000000C15000001804000000000D008058003201C00000028002204200704200402000 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-diisopropylnaphthalene-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 "2,4-di(propan-2-yl)-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 "2,4-di(propan-2-yl)naphthalene-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 "2,4-di(propan-2-yl)naphthalene-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 "2,4-di(propan-2-yl)naphthalene-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 "2,4-diisopropylnaphthalene-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/C16H20O3S/c1-10(2)14-9-15(11(3)4)16(20(17,18)19)1 3-8-6-5-7-12(13)14/h5-11H,1-4H3,(H,17,18,19)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYQXVUOBJOFDRA-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 41, 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 "291.10549064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H19O3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.4" }, { 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=CC(=C(C2=CC=CC=C21)S(=O)(=O)[O-])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=CC(=C(C2=CC=CC=C21)S(=O)(=O)[O-])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 { 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 "291.10549064" } }, count { heavy-atom 20, 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 } } }