PC-Compounds ::= { { id { id cid 58174761 }, 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 }, element { s, p, na, 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, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 4, 5, 6, 26, 7, 13, 14, 4, 9, 10, 27, 11, 12, 15, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 37, 38, 17, 39, 40, 18, 19, 20, 21, 41, 22, 23, 42, 24, 43, 25, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 26, 58 }, order { single, double, double, single, single, single, single, ionic, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 } }, y { { 375, 10, -2 }, { -325, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -256, 10, -2 }, { 6, 10, -2 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { -4225, 10, -3 }, { -4225, 10, -3 }, { -38577, 10, -4 }, { -31674, 10, -4 }, { -387, 10, -2 }, { -537, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 }, { -225, 10, -2 }, { -163, 10, -2 }, { -225, 10, -2 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 }, { -47131, 10, -4 }, { -556, 10, -2 }, { -57869, 10, -4 }, { 256, 10, -2 }, { 256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 18, 19, 24, 25 }, aid2 { 18, 19, 24, 25, 26, 26 } } } } } }, 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 { 478, 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 7 }, { 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 '00000371F07830224000000000000000000000000000000000003060 0000000000000001000000180C000000000D008858003201800000228002204200704200402000 000888180000880820228011108020002080000888070080C00E90000000000000002000000000 000000000000000000'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;4-(4-diisobutylphosphanylcyclohexyl)benzenesulfonate" }, { 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;4-[4-[bis(2-methylpropyl)phosphino]cyclohexyl]benze nesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benz enesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benz enesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[4-[bis(2-methylpropyl)phosphanyl]cyclohexyl]benz enesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-(4-diisobutylphosphinocyclohexyl)besylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H33O3PS.Na/c1-15(2)13-24(14-16(3)4)19-9-5-17(6 -10-19)18-7-11-20(12-8-18)25(21,22)23;/h7-8,11-12,15-17,19H,5-6,9-10,13-14H2,1 -4H3,(H,21,22,23);/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 "NMIITPBOSNDMEN-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 "406.17074733" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32NaO3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CP(CC(C)C)C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)[O-].[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 "406.17074733" } }, count { heavy-atom 26, 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 } } }