PC-Compounds ::= { { id { id cid 70582625 }, 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, 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 }, 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, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 18, 46, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 13, 33, 34, 12, 15, 14, 16, 20, 35, 36, 17, 18, 19, 37, 21, 38, 19, 39, 22, 40, 41, 42, 43, 22, 44, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 39266, 10, -4 }, { 0, 10, 0 }, { 30606, 10, -4 }, { 47926, 10, -4 }, { 65236, 10, -4 }, { 73838, 10, -4 }, { 65352, 10, -4 }, { 73723, 10, -4 }, { 5675, 10, -3 }, { 82324, 10, -4 }, { 56866, 10, -4 }, { 47926, 10, -4 }, { 82209, 10, -4 }, { 47926, 10, -4 }, { 65926, 10, -4 }, { 39266, 10, -4 }, { 56866, 10, -4 }, { 39266, 10, -4 }, { 65926, 10, -4 }, { 90811, 10, -4 }, { 30606, 10, -4 }, { 30606, 10, -4 }, { 63049, 10, -4 }, { 59144, 10, -4 }, { 76026, 10, -4 }, { 79931, 10, -4 }, { 6754, 10, -3 }, { 71445, 10, -4 }, { 71535, 10, -4 }, { 6763, 10, -3 }, { 54562, 10, -4 }, { 50657, 10, -4 }, { 84512, 10, -4 }, { 88417, 10, -4 }, { 80021, 10, -4 }, { 76116, 10, -4 }, { 71284, 10, -4 }, { 39266, 10, -4 }, { 56794, 10, -4 }, { 71284, 10, -4 }, { 93973, 10, -4 }, { 96144, 10, -4 }, { 87649, 10, -4 }, { 25236, 10, -4 }, { 25236, 10, -4 }, { 30606, 10, -4 } }, y { { 112, 10, -2 }, { 51114, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 66645, 10, -4 }, { 71745, 10, -4 }, { 56646, 10, -4 }, { 81744, 10, -4 }, { 51546, 10, -4 }, { 86844, 10, -4 }, { 41547, 10, -4 }, { 362, 10, -2 }, { 96843, 10, -4 }, { 262, 10, -2 }, { 36408, 10, -4 }, { 412, 10, -2 }, { 20853, 10, -4 }, { 212, 10, -2 }, { 25992, 10, -4 }, { 101943, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 72446, 10, -4 }, { 65498, 10, -4 }, { 65944, 10, -4 }, { 72892, 10, -4 }, { 50845, 10, -4 }, { 57793, 10, -4 }, { 87545, 10, -4 }, { 80597, 10, -4 }, { 57347, 10, -4 }, { 50399, 10, -4 }, { 81043, 10, -4 }, { 87991, 10, -4 }, { 102645, 10, -4 }, { 95696, 10, -4 }, { 39529, 10, -4 }, { 474, 10, -2 }, { 14654, 10, -4 }, { 22871, 10, -4 }, { 9661, 10, -3 }, { 105105, 10, -4 }, { 107276, 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 { 11, 11, 12, 12, 14, 14, 15, 16, 17, 18, 21 }, aid2 { 12, 15, 14, 16, 17, 18, 19, 21, 19, 22, 22 } } } } } }, 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 { 318, 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 8 }, { 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/C18H24O2S.Na/c1-2-3-4-5-6-7-10-15-11-8-13-17-16(1 5)12-9-14-18(17)21(19)20;/h8-9,11-14H,2-7,10H2,1H3,(H,19,20);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KOXSKNXFLSYGTQ-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 "327.13947046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC1=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 "CCCCCCCCC1=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 "327.13947046" } }, count { heavy-atom 22, 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 } } }