PC-Compounds ::= { { id { id cid 117461 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 2, 3, 4, 7, 46, 7, 9, 12, 8, 11, 12, 10, 10, 16, 13, 23, 24, 18, 14, 25, 26, 27, 15, 28, 29, 17, 30, 31, 21, 32, 33, 19, 34, 22, 35, 36, 20, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, 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, 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 { { 63301, 10, -4 }, { 63301, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 49272, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 80829, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 57932, 10, -4 } }, y { { -2345, 10, -3 }, { -3345, 10, -3 }, { -2345, 10, -3 }, { -2345, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { -845, 10, -3 }, { 1655, 10, -3 }, { 155, 10, -3 }, { -845, 10, -3 }, { 2155, 10, -3 }, { -1345, 10, -3 }, { 6897, 10, -4 }, { 3155, 10, -3 }, { -13797, 10, -4 }, { 1758, 10, -4 }, { -8658, 10, -4 }, { -845, 10, -3 }, { 3655, 10, -3 }, { -182, 10, -2 }, { -182, 10, -2 }, { 15473, 10, -4 }, { 22376, 10, -4 }, { 465, 10, -3 }, { -3701, 10, -4 }, { -3701, 10, -4 }, { 22627, 10, -4 }, { 15724, 10, -4 }, { -182, 10, -2 }, { -182, 10, -2 }, { 13096, 10, -4 }, { 30473, 10, -4 }, { 37376, 10, -4 }, { -19996, 10, -4 }, { 4879, 10, -4 }, { -11779, 10, -4 }, { -3081, 10, -4 }, { -535, 10, -3 }, { -13819, 10, -4 }, { 41919, 10, -4 }, { 3965, 10, -3 }, { 31181, 10, -4 }, { -3655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 10, 16, 18, 19 }, aid2 { 7, 12, 8, 12, 10, 10, 16, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 426, 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 7 }, { 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 '00000371E07830004000000000000000000000000000000000003060 00000000000000C15000001804000800000C008058003201C00000828002204200704200402000 000888100000880820228011108020002080000888070080C00ED000028000140000A000050000 280000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutylnaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutyl-1-naphthalenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutylnaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutylnaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutylnaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-dibutylnaphthalene-1-sulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H24O3S/c1-3-5-9-14-13-15(10-6-4-2)18(22(19,20) 21)17-12-8-7-11-16(14)17/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JCRNSBKSAQHNIN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.14461580" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC(=C(C2=CC=CC=C21)S(=O)(=O)O)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1=CC(=C(C2=CC=CC=C21)S(=O)(=O)O)CCCC" }, { 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 { 628, 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 "320.14461580" } }, 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 1, tautomers -1 } } }