PC-Compounds ::= { { id { id cid 70583661 }, 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 }, 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, 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, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 3, 4, 22, 52, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 15, 39, 40, 14, 17, 16, 18, 19, 41, 42, 20, 22, 21, 43, 23, 44, 45, 46, 47, 21, 48, 49, 24, 24, 50, 51 }, 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, double, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 39246, 10, -4 }, { 0, 10, 0 }, { 30586, 10, -4 }, { 47907, 10, -4 }, { 73819, 10, -4 }, { 73703, 10, -4 }, { 65217, 10, -4 }, { 82305, 10, -4 }, { 65332, 10, -4 }, { 82189, 10, -4 }, { 5673, 10, -3 }, { 90791, 10, -4 }, { 56846, 10, -4 }, { 47907, 10, -4 }, { 90675, 10, -4 }, { 47907, 10, -4 }, { 65907, 10, -4 }, { 39246, 10, -4 }, { 99277, 10, -4 }, { 56846, 10, -4 }, { 65907, 10, -4 }, { 39246, 10, -4 }, { 30586, 10, -4 }, { 30586, 10, -4 }, { 76006, 10, -4 }, { 79912, 10, -4 }, { 71515, 10, -4 }, { 6761, 10, -3 }, { 63029, 10, -4 }, { 59124, 10, -4 }, { 84492, 10, -4 }, { 88398, 10, -4 }, { 6752, 10, -3 }, { 71425, 10, -4 }, { 80001, 10, -4 }, { 76096, 10, -4 }, { 54543, 10, -4 }, { 50638, 10, -4 }, { 92979, 10, -4 }, { 96884, 10, -4 }, { 88488, 10, -4 }, { 84582, 10, -4 }, { 71264, 10, -4 }, { 39246, 10, -4 }, { 102439, 10, -4 }, { 10461, 10, -3 }, { 96115, 10, -4 }, { 56774, 10, -4 }, { 71264, 10, -4 }, { 25217, 10, -4 }, { 25217, 10, -4 }, { 30586, 10, -4 } }, y { { 112, 10, -2 }, { 58666, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 71745, 10, -4 }, { 81744, 10, -4 }, { 66645, 10, -4 }, { 86844, 10, -4 }, { 56646, 10, -4 }, { 96843, 10, -4 }, { 51546, 10, -4 }, { 101943, 10, -4 }, { 41547, 10, -4 }, { 362, 10, -2 }, { 111943, 10, -4 }, { 262, 10, -2 }, { 36408, 10, -4 }, { 412, 10, -2 }, { 117042, 10, -4 }, { 20853, 10, -4 }, { 25992, 10, -4 }, { 212, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 65944, 10, -4 }, { 72892, 10, -4 }, { 87545, 10, -4 }, { 80597, 10, -4 }, { 72446, 10, -4 }, { 65498, 10, -4 }, { 81043, 10, -4 }, { 87991, 10, -4 }, { 50845, 10, -4 }, { 57793, 10, -4 }, { 102645, 10, -4 }, { 95696, 10, -4 }, { 57347, 10, -4 }, { 50399, 10, -4 }, { 96142, 10, -4 }, { 10309, 10, -3 }, { 117744, 10, -4 }, { 110795, 10, -4 }, { 39529, 10, -4 }, { 474, 10, -2 }, { 111709, 10, -4 }, { 120204, 10, -4 }, { 122375, 10, -4 }, { 14654, 10, -4 }, { 22871, 10, -4 }, { 393, 10, -2 }, { 231, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 16, 17, 18, 20, 22, 23 }, aid2 { 14, 17, 16, 18, 20, 22, 21, 23, 21, 24, 24 } } } } } }, 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 { 345, 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 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 '00000371E07830204000000000000000000000000000000000003060 00000000000000C15000001804000800000C008058003201C00000828002204200604200402000 000888180000880820228011108020002080000888070080C00E80000280001400000000050000 280000000000000000'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/C20H28O2S.Na/c1-2-3-4-5-6-7-8-9-12-17-13-10-15-19 -18(17)14-11-16-20(19)23(21)22;/h10-11,13-16H,2-9,12H2,1H3,(H,21,22);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UKLOWRRJXBGJNF-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 "355.17077059" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)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 "CCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)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 "355.17077059" } }, count { heavy-atom 24, 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 } } }