PC-Compounds ::= { { id { id cid 70565979 }, 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 }, element { s, na, o, o, 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 }, 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, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 3, 4, 20, 46, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 17, 39, 40, 41, 18, 42, 19, 43, 20, 44, 20, 45 }, 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, 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 }, conformers { { x { { 73671, 10, -4 }, { 0, 10, 0 }, { 82331, 10, -4 }, { 6501, 10, -3 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 4769, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 6501, 10, -3 }, { 3903, 10, -3 }, { 73671, 10, -4 }, { 3903, 10, -3 }, { 73671, 10, -4 }, { 30369, 10, -4 }, { 6501, 10, -3 }, { 82331, 10, -4 }, { 6501, 10, -3 }, { 82331, 10, -4 }, { 73671, 10, -4 }, { 58471, 10, -4 }, { 62456, 10, -4 }, { 5423, 10, -3 }, { 50244, 10, -4 }, { 45569, 10, -4 }, { 41584, 10, -4 }, { 67131, 10, -4 }, { 71116, 10, -4 }, { 4981, 10, -3 }, { 53796, 10, -4 }, { 6289, 10, -3 }, { 58905, 10, -4 }, { 36909, 10, -4 }, { 32924, 10, -4 }, { 75791, 10, -4 }, { 79776, 10, -4 }, { 4115, 10, -3 }, { 45135, 10, -4 }, { 27269, 10, -4 }, { 25, 10, -1 }, { 33469, 10, -4 }, { 59641, 10, -4 }, { 877, 10, -2 }, { 59641, 10, -4 }, { 877, 10, -2 }, { 82331, 10, -4 } }, y { { 110369, 10, -4 }, { 58285, 10, -4 }, { 115369, 10, -4 }, { 115369, 10, -4 }, { 40369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 55369, 10, -4 }, { 25369, 10, -4 }, { 65369, 10, -4 }, { 20369, 10, -4 }, { 70369, 10, -4 }, { 10369, 10, -4 }, { 80369, 10, -4 }, { 5369, 10, -4 }, { 85369, 10, -4 }, { 85369, 10, -4 }, { 95369, 10, -4 }, { 95369, 10, -4 }, { 100369, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 82269, 10, -4 }, { 82269, 10, -4 }, { 98469, 10, -4 }, { 98469, 10, -4 }, { 121569, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 235, 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 '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/C16H26O2S.Na/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14 -12-15)19(17)18;/h11-14H,2-10H2,1H3,(H,17,18);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VPFGJHHSFOJDIC-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 "305.15512052" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H26NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCC1=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 "CCCCCCCCCCC1=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 "305.15512052" } }, count { heavy-atom 20, 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 } } }