PC-Compounds ::= { { id { id cid 59294720 }, 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, 50, 51, 52 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 2, 3, 4, 22, 52, 6, 10, 11, 12, 8, 23, 24, 8, 9, 13, 25, 26, 27, 14, 15, 28, 16, 29, 30, 17, 18, 31, 32, 33, 34, 35, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 21, 46, 47, 48, 49, 22, 50, 22, 51 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 9, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 15, below 28, parity any, type tetrahedral } }, 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, 50, 51, 52 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 45, 10, -1 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 3866, 10, -3 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4732, 10, -3 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 331, 10, -2 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 52881, 10, -4 }, { 6135, 10, -3 }, { 59081, 10, -4 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 24631, 10, -4 } }, y { { -3595, 10, -3 }, { -4595, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 405, 10, -3 }, { 1405, 10, -3 }, { 2905, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 3405, 10, -3 }, { 4405, 10, -3 }, { 2905, 10, -3 }, { 1271, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 4905, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { 3525, 10, -3 }, { 13224, 10, -4 }, { 20127, 10, -4 }, { 2785, 10, -3 }, { -2056, 10, -4 }, { 1929, 10, -4 }, { 1025, 10, -3 }, { 405, 10, -3 }, { -215, 10, -3 }, { 39419, 10, -4 }, { 3715, 10, -3 }, { 28681, 10, -4 }, { 49876, 10, -4 }, { 42973, 10, -4 }, { 23681, 10, -4 }, { 2595, 10, -3 }, { 34419, 10, -4 }, { 961, 10, -3 }, { 1808, 10, -3 }, { 1581, 10, -3 }, { -785, 10, -3 }, { -785, 10, -3 }, { 43681, 10, -4 }, { 5215, 10, -3 }, { 54419, 10, -4 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -4905, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 9, 11, 11, 17, 18, 20, 21 }, aid2 { 12, 13, 15, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 418, 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 '00000371E07830004000000000000000000000000000000000003000 00000000000000010000001804000800000F008058003201800000828002204200704200402000 000888180000880820228011108020002080000888070080C00F90000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(1-ethyl-1,4,5-trimethyl-heptyl)benzenesulfonic 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 "4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3,6,7-trimethylnonan-3-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(1-ethyl-1,4,5-trimethyl-heptyl)besylic 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/C18H30O3S/c1-6-14(3)15(4)12-13-18(5,7-2)16-8-10-1 7(11-9-16)22(19,20)21/h8-11,14-15H,6-7,12-13H2,1-5H3,(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 "ZIFZLFATHKBKMX-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 { 61, 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 "326.19156599" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H30O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(C)CCC(C)(CC)C1=CC=C(C=C1)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(C)CCC(C)(CC)C1=CC=C(C=C1)S(=O)(=O)O" }, { 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 "326.19156599" } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }