PC-Compounds ::= { { id { id cid 70583226 }, 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, na, o, o, c, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 3, 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, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26 }, aid2 { 3, 4, 25, 58, 6, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 17, 19, 20, 47, 48, 18, 21, 22, 24, 23, 49, 50, 51, 52, 25, 53, 23, 54, 55, 26, 56, 26, 57 }, order { single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { 3923, 10, -3 }, { 0, 10, 0 }, { 3057, 10, -3 }, { 3923, 10, -3 }, { 91007, 10, -4 }, { 99609, 10, -4 }, { 91122, 10, -4 }, { 99493, 10, -4 }, { 8252, 10, -3 }, { 108095, 10, -4 }, { 82636, 10, -4 }, { 107979, 10, -4 }, { 74034, 10, -4 }, { 116581, 10, -4 }, { 7415, 10, -3 }, { 116465, 10, -4 }, { 6521, 10, -3 }, { 6521, 10, -3 }, { 83211, 10, -4 }, { 125067, 10, -4 }, { 5655, 10, -3 }, { 7415, 10, -3 }, { 83211, 10, -4 }, { 5655, 10, -3 }, { 4789, 10, -3 }, { 4789, 10, -3 }, { 84914, 10, -4 }, { 88819, 10, -4 }, { 105702, 10, -4 }, { 101796, 10, -4 }, { 97215, 10, -4 }, { 9331, 10, -3 }, { 934, 10, -2 }, { 97305, 10, -4 }, { 76428, 10, -4 }, { 80333, 10, -4 }, { 114188, 10, -4 }, { 110283, 10, -4 }, { 88729, 10, -4 }, { 84824, 10, -4 }, { 101886, 10, -4 }, { 105791, 10, -4 }, { 67941, 10, -4 }, { 71847, 10, -4 }, { 122674, 10, -4 }, { 118769, 10, -4 }, { 110372, 10, -4 }, { 114278, 10, -4 }, { 88568, 10, -4 }, { 121905, 10, -4 }, { 1304, 10, -2 }, { 128229, 10, -4 }, { 5655, 10, -3 }, { 74078, 10, -4 }, { 88568, 10, -4 }, { 5655, 10, -3 }, { 42521, 10, -4 }, { 252, 10, -2 } }, y { { 96275, 10, -4 }, { 5889, 10, -3 }, { 101275, 10, -4 }, { 86275, 10, -4 }, { 5573, 10, -3 }, { 50631, 10, -4 }, { 6573, 10, -3 }, { 40631, 10, -4 }, { 7083, 10, -3 }, { 35531, 10, -4 }, { 80829, 10, -4 }, { 25532, 10, -4 }, { 85929, 10, -4 }, { 20432, 10, -4 }, { 95928, 10, -4 }, { 10433, 10, -4 }, { 101275, 10, -4 }, { 111275, 10, -4 }, { 101066, 10, -4 }, { 5333, 10, -4 }, { 96275, 10, -4 }, { 116621, 10, -4 }, { 111483, 10, -4 }, { 116275, 10, -4 }, { 101275, 10, -4 }, { 111275, 10, -4 }, { 56878, 10, -4 }, { 49929, 10, -4 }, { 49483, 10, -4 }, { 56432, 10, -4 }, { 64583, 10, -4 }, { 71531, 10, -4 }, { 41778, 10, -4 }, { 3483, 10, -3 }, { 71977, 10, -4 }, { 65028, 10, -4 }, { 34384, 10, -4 }, { 41333, 10, -4 }, { 79682, 10, -4 }, { 8663, 10, -3 }, { 26679, 10, -4 }, { 19731, 10, -4 }, { 87076, 10, -4 }, { 80128, 10, -4 }, { 19285, 10, -4 }, { 26234, 10, -4 }, { 1158, 10, -3 }, { 4632, 10, -4 }, { 97946, 10, -4 }, { 0, 10, 0 }, { 2171, 10, -4 }, { 10666, 10, -4 }, { 90075, 10, -4 }, { 122821, 10, -4 }, { 114603, 10, -4 }, { 122475, 10, -4 }, { 114375, 10, -4 }, { 98175, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 17, 18, 18, 19, 21, 22, 24, 25 }, aid2 { 17, 19, 18, 21, 22, 24, 23, 25, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 371, 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 12 }, { 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 '00000371F07830204000000000000000000000000000000000003060 00000000000000C15000001804000800000C008058003201C00000828002204200604200402000 000888180000880820228011108020002080000888070080C00E90000280001000002000050000 200000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H32O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12 -15-20-16-17-21(25(23)24)18-22(19)20;/h12,14-18H,2-11,13H2,1H3,(H,23,24);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MOUOHMLWAMHRMC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.20207071" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H32NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=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 "CCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=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 { 565, 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 "383.20207071" } }, 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 } } }