PC-Compounds ::= { { id { id cid 23509287 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 5, 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, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 4, 16, 6, 7, 22, 23, 9, 24, 25, 8, 26, 27, 10, 30, 31, 11, 28, 29, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 17, 40, 41, 16, 18, 19, 42, 43, 44, 20, 45, 21, 46, 21, 47, 48 }, 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, double, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 123923, 10, -4 }, { 123923, 10, -4 }, { 133923, 10, -4 }, { 113923, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 109893, 10, -4 }, { 137953, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 } }, y { { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -5369, 10, -4 }, { -181, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 }, { -181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 18, 19, 20 }, aid2 { 16, 18, 19, 20, 21, 21 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 332, 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 10 }, { 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 '00000371E07830004000000000000000000000000000000000003000 00000000000000010000001804000000000C008058003201800000028002204200704200402000 000888180000880820228011108020002080000888070080C00E00000000000400000000000000 080000000000000000'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-undecylbenzenesulfonate" }, { 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-undecylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-undecylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-undecylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-undecylbenzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-undecylbesylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15 -17(16)21(18,19)20/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XNESFGKFSZHIKF-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 { 63, 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 "311.16809089" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H27O3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-]" }, { 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 "311.16809089" } }, count { heavy-atom 21, 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 } } }