PC-Compounds ::= { { id { id cid 23665884 }, 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 }, element { s, na, o, o, o, o, o, 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 }, charge { { aid 2, value 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 8, 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, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 4, 5, 6, 7, 5, 18, 20, 21, 9, 10, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 17, 36, 37, 18, 38, 39, 19, 40, 41, 42, 43, 44, 45, 46, 21, 47, 48, 49, 50 }, order { single, single, double, double, ionic, 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 } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 172785, 10, -4 }, { 181254, 10, -4 }, { 178985, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 } }, y { { 0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { -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 }, { 5, 10, -1 }, { 0, 10, 0 }, { -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 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -5369, 10, -4 }, { -31, 10, -2 }, { 5369, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 29, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 15 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07038204000000000000000000000000000000000000000 00000000000000000000001A00000000000800A080020200000004000000000000300000000000 0000000000000001000200000002000004000002000180C0A00000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-dodecoxyethyl sulfate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-dodecoxyethyl sulfate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-dodecoxyethyl sulfate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-dodecoxyethyl sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-dodecoxyethyl sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-lauryloxyethyl sulfate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14 -19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ASEFUFIKYOCPIJ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.16333948" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H29NaO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.43" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCOCCOS(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCOCCOS(=O)(=O)[O-].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 84, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.16333948" } }, 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 2, tautomers -1 } } }