PC-Compounds ::= { { id { id cid 58174741 }, 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, 59 }, element { s, p, o, o, o, c, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 3, 4, 5, 26, 6, 7, 12, 59, 8, 9, 27, 10, 11, 28, 13, 29, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 19, 20, 37, 17, 38, 39, 17, 40, 41, 18, 42, 43, 18, 44, 45, 46, 47, 48, 49, 21, 50, 51, 52, 53, 54, 22, 23, 24, 55, 25, 56, 26, 57, 26, 58 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 19, bottom 20, below 37, parity any, type tetrahedral } }, 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, 59 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 40611, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 } }, y { { 3095, 10, -3 }, { -2405, 10, -3 }, { 4095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -2405, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -2405, 10, -3 }, { -1405, 10, -3 }, { -2905, 10, -3 }, { -4405, 10, -3 }, { -4405, 10, -3 }, { -2905, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { 95, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { -2285, 10, -3 }, { -2285, 10, -3 }, { -193, 10, -2 }, { -193, 10, -2 }, { -44876, 10, -4 }, { -37973, 10, -4 }, { -37973, 10, -4 }, { -44876, 10, -4 }, { -193, 10, -2 }, { -193, 10, -2 }, { -1715, 10, -3 }, { -23224, 10, -4 }, { -30127, 10, -4 }, { -488, 10, -2 }, { -488, 10, -2 }, { -488, 10, -2 }, { -488, 10, -2 }, { -30127, 10, -4 }, { -23224, 10, -4 }, { -37973, 10, -4 }, { -44876, 10, -4 }, { -44876, 10, -4 }, { -37973, 10, -4 }, { -14876, 10, -4 }, { -7973, 10, -4 }, { -3681, 10, -4 }, { -595, 10, -3 }, { -14419, 10, -4 }, { 285, 10, -3 }, { 285, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 4405, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 21, 21, 22, 23, 24, 25 }, aid2 { 20, 22, 23, 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 { 492, 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 6 }, { 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 '00000371F07830024000000000000000000000000000000000003060 C000000000000001000000180C000800000C008858003201800000A28002204200704200402000 000888180000880820228011108020002080000888070080800E10000000000000002000000000 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 "4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic 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 "4-(2-dicyclohexylphosphinopropyl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-dicyclohexylphosphanylpropyl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-dicyclohexylphosphinopropyl)besylic 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/C21H33O3PS/c1-17(16-18-12-14-21(15-13-18)26(22,23 )24)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-15,17,19-20H,2-11,16H2,1H3,(H,22, 23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KRQWCCVVICVEBG-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 { 47, 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 "396.18880308" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H33O3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC=C(C=C1)S(=O)(=O)O)P(C2CCCCC2)C3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC=C(C=C1)S(=O)(=O)O)P(C2CCCCC2)C3CCCCC3" }, { 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 "396.18880308" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }