PC-Compounds ::= { { id { id cid 70198067 }, 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, 53, 54, 55, 56 }, element { s, o, o, o, o, o, o, n, c, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 20, 26, 15, 47, 15, 8, 8, 27, 56, 27, 21, 10, 12, 14, 15, 11, 28, 29, 13, 30, 31, 16, 32, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 20, 21, 22, 48, 49, 23, 24, 50, 25, 51, 25, 52, 53, 27, 54, 55 }, order { single, single, single, single, double, single, double, single, 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, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 15, 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, 53, 54, 55, 56 }, conformers { { x { { 3135, 10, -3 }, { 61661, 10, -4 }, { 53001, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 4434, 10, -3 }, { 3568, 10, -3 }, { 2702, 10, -3 }, { 3934, 10, -3 }, { 1836, 10, -3 }, { 4934, 10, -3 }, { 53001, 10, -4 }, { 2934, 10, -3 }, { 9699, 10, -4 }, { 1836, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 31695, 10, -4 }, { 39666, 10, -4 }, { 31005, 10, -4 }, { 23035, 10, -4 }, { 45167, 10, -4 }, { 38264, 10, -4 }, { 23729, 10, -4 }, { 43971, 10, -4 }, { 5244, 10, -3 }, { 5471, 10, -3 }, { 2934, 10, -3 }, { 2314, 10, -3 }, { 2934, 10, -3 }, { 128, 10, -2 }, { 433, 10, -3 }, { 6599, 10, -4 }, { 1216, 10, -3 }, { 1836, 10, -3 }, { 2456, 10, -3 }, { 6703, 10, -3 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 43301, 10, -4 }, { 7136, 10, -3 }, { 57331, 10, -4 }, { 7136, 10, -3 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 0, 10, 0 } }, y { { 212, 10, -2 }, { 824, 10, -2 }, { 974, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 824, 10, -2 }, { 774, 10, -2 }, { 824, 10, -2 }, { 9106, 10, -3 }, { 774, 10, -2 }, { 7374, 10, -3 }, { 874, 10, -2 }, { 9106, 10, -3 }, { 824, 10, -2 }, { 674, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 7265, 10, -3 }, { 7265, 10, -3 }, { 8715, 10, -3 }, { 8715, 10, -3 }, { 93181, 10, -4 }, { 97166, 10, -4 }, { 743, 10, -2 }, { 7064, 10, -3 }, { 6837, 10, -3 }, { 7684, 10, -3 }, { 9726, 10, -3 }, { 9106, 10, -3 }, { 8486, 10, -3 }, { 87769, 10, -4 }, { 855, 10, -2 }, { 77031, 10, -4 }, { 674, 10, -2 }, { 612, 10, -2 }, { 674, 10, -2 }, { 855, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 231, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 19, 19, 21, 22, 23, 24 }, aid2 { 14, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 393, 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 7 }, { 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 2 }, { 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 9 }, { 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 '00000371E07A38004000000000000000000000000000000000003000 00000000000000010000001E04040800000F0885D800B2C880104208890224D24B008200002002 1028880100648A082032A0919180600064800028C80798C8500F00000000000200000000000000 040000000000000000'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-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic 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-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylthio]acetic 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-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic 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-ethyl-2,5-dimethylhexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]acetic 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-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrophenyl)methylsulfanyl]ethanoic 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-ethyl-2,5-dimethyl-hexanoic acid;2-[(2-nitrobenzyl)thio]acetic 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/C10H20O2.C9H9NO4S/c1-5-10(4,9(11)12)7-6-8(2)3;11- 9(12)6-15-5-7-3-1-2-4-8(7)10(13)14/h8H,5-7H2,1-4H3,(H,11,12);1-4H,5-6H2,(H,11, 12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OVOOOGXBYHXLQB-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 "399.17155882" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H29NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)(CCC(C)C)C(=O)O.C1=CC=C(C(=C1)CSCC(=O)O)[N+](=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)(CCC(C)C)C(=O)O.C1=CC=C(C(=C1)CSCC(=O)O)[N+](=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 { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.17155882" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }