PC-Compounds ::= { { id { id cid 58844057 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 6, 43, 6, 8, 9, 7, 10, 12, 14, 15, 22, 11, 16, 17, 18, 23, 12, 13, 24, 19, 21, 25, 26, 27, 28, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 20, 38, 39, 40, 41, 42 }, order { single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6895, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6895, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 68834, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 68878, 10, -4 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 83368, 10, -4 }, { 83368, 10, -4 }, { 75034, 10, -4 }, { 68762, 10, -4 }, { 62635, 10, -4 }, { 2, 10, 0 } }, y { { -7673, 10, -4 }, { -12673, 10, -4 }, { 987, 10, -4 }, { -16333, 10, -4 }, { -7673, 10, -4 }, { -2673, 10, -4 }, { 7327, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 7327, 10, -4 }, { 12327, 10, -4 }, { 12674, 10, -4 }, { -22673, 10, -4 }, { -22673, 10, -4 }, { -802, 10, -3 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { 7535, 10, -4 }, { -2881, 10, -4 }, { 22673, 10, -4 }, { -23873, 10, -4 }, { 6127, 10, -4 }, { 18527, 10, -4 }, { -28042, 10, -4 }, { -25773, 10, -4 }, { -17304, 10, -4 }, { -17304, 10, -4 }, { -25773, 10, -4 }, { -28042, 10, -4 }, { -14219, 10, -4 }, { 22327, 10, -4 }, { 28527, 10, -4 }, { 22327, 10, -4 }, { 12696, 10, -4 }, { 4227, 10, -4 }, { 1958, 10, -4 }, { 10656, 10, -4 }, { -6002, 10, -4 }, { 22745, 10, -4 }, { 28873, 10, -4 }, { 22601, 10, -4 }, { -9573, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 9, 9, 11, 11, 13, 16, 19 }, aid2 { 6, 9, 7, 12, 11, 16, 12, 13, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 449, 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 3 }, { 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 00000000000000C15000001804000800000D008058003201C00000828002204200704200402000 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 "1,3-diisopropyl-5-methyl-naphthalene-2-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 "5-methyl-1,3-di(propan-2-yl)-2-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 "5-methyl-1,3-di(propan-2-yl)naphthalene-2-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 "5-methyl-1,3-di(propan-2-yl)naphthalene-2-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 "5-methyl-1,3-di(propan-2-yl)naphthalene-2-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 "1,3-diisopropyl-5-methyl-naphthalene-2-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/C17H22O3S/c1-10(2)14-9-15-12(5)7-6-8-13(15)16(11( 3)4)17(14)21(18,19)20/h6-11H,1-5H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MPLCRQFASZTUBH-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 { 45, 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 "306.12896573" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H22O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)O)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C=C(C(=C(C2=CC=C1)C(C)C)S(=O)(=O)O)C(C)C" }, { 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 "306.12896573" } }, 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 1, tautomers -1 } } }