PC-Compounds ::= { { id { id cid 70566394 }, 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 }, element { s, na, 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, 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 }, aid2 { 3, 4, 21, 49, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 18, 42, 43, 44, 19, 45, 20, 46, 21, 47, 21, 48 }, 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, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 74501, 10, -4 }, { 0, 10, 0 }, { 83162, 10, -4 }, { 65841, 10, -4 }, { 57181, 10, -4 }, { 4852, 10, -3 }, { 57181, 10, -4 }, { 4852, 10, -3 }, { 65841, 10, -4 }, { 3986, 10, -3 }, { 65841, 10, -4 }, { 3986, 10, -3 }, { 74501, 10, -4 }, { 312, 10, -2 }, { 74501, 10, -4 }, { 312, 10, -2 }, { 65841, 10, -4 }, { 83162, 10, -4 }, { 65841, 10, -4 }, { 83162, 10, -4 }, { 74501, 10, -4 }, { 59301, 10, -4 }, { 63287, 10, -4 }, { 464, 10, -2 }, { 42415, 10, -4 }, { 5506, 10, -3 }, { 51075, 10, -4 }, { 50641, 10, -4 }, { 54626, 10, -4 }, { 67962, 10, -4 }, { 71947, 10, -4 }, { 3774, 10, -3 }, { 33754, 10, -4 }, { 6372, 10, -3 }, { 59735, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 76622, 10, -4 }, { 80607, 10, -4 }, { 2908, 10, -3 }, { 25094, 10, -4 }, { 25, 10, -1 }, { 312, 10, -2 }, { 374, 10, -2 }, { 60472, 10, -4 }, { 88531, 10, -4 }, { 60472, 10, -4 }, { 88531, 10, -4 }, { 83162, 10, -4 } }, y { { 1212, 10, -2 }, { 637, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 }, { 512, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 312, 10, -2 }, { 762, 10, -2 }, { 212, 10, -2 }, { 812, 10, -2 }, { 162, 10, -2 }, { 912, 10, -2 }, { 62, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 75374, 10, -4 }, { 82277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 }, { 1093, 10, -2 }, { 1093, 10, -2 }, { 1324, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 20 }, aid2 { 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 247, 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 11 }, { 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 '00000371E07830204000000000000000000000000000000000003000 00000000000000010000001804000800000C008058003201800000828002204200604200402000 000888180000880820228011108020002080000888070080C00E10000000000000002000000000 000000000000000000'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/C17H28O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17 (15-13-16)20(18)19;/h12-15H,2-11H2,1H3,(H,18,19);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VRVXBAZUTTUDBK-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 "319.17077059" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H28NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "319.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC1=CC=C(C=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 "CCCCCCCCCCCC1=CC=C(C=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 "319.17077059" } }, 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 } } }