PC-Compounds ::= { { id { id cid 67558822 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { s, o, o, o, o, o, o, o, n, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 28, 28, 28, 29, 29, 30 }, aid2 { 10, 30, 17, 51, 17, 26, 27, 65, 27, 31, 67, 31, 10, 29, 12, 14, 16, 17, 13, 32, 33, 15, 34, 35, 18, 36, 37, 19, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 22, 23, 52, 53, 24, 54, 55, 25, 56, 57, 26, 58, 59, 27, 60, 61, 28, 62, 63, 64, 30, 31, 66 }, order { single, single, single, single, double, double, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 16, below 17, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 5643, 10, -3 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 26398, 10, -4 }, { 3175, 10, -3 }, { 5143, 10, -3 }, { 5952, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 43671, 10, -4 }, { 2269, 10, -3 }, { 53671, 10, -4 }, { 57331, 10, -4 }, { 33671, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 4334, 10, -3 }, { 4643, 10, -3 }, { 33829, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 49497, 10, -4 }, { 42594, 10, -4 }, { 2269, 10, -3 }, { 48301, 10, -4 }, { 56771, 10, -4 }, { 5904, 10, -3 }, { 33671, 10, -4 }, { 27471, 10, -4 }, { 33671, 10, -4 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 1649, 10, -3 }, { 2269, 10, -3 }, { 2889, 10, -3 }, { 7136, 10, -3 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 }, { 0, 10, 0 }, { 42785, 10, -4 }, { 20501, 10, -4 } }, y { { 22382, 10, -4 }, { 68598, 10, -4 }, { 83598, 10, -4 }, { 103598, 10, -4 }, { 118598, 10, -4 }, { 103598, 10, -4 }, { 16473, 10, -4 }, { 0, 10, 0 }, { 6994, 10, -4 }, { 12872, 10, -4 }, { 68598, 10, -4 }, { 63598, 10, -4 }, { 68598, 10, -4 }, { 77258, 10, -4 }, { 63598, 10, -4 }, { 59938, 10, -4 }, { 73598, 10, -4 }, { 77258, 10, -4 }, { 68598, 10, -4 }, { 53598, 10, -4 }, { 118598, 10, -4 }, { 113598, 10, -4 }, { 113598, 10, -4 }, { 118598, 10, -4 }, { 118598, 10, -4 }, { 113598, 10, -4 }, { 113598, 10, -4 }, { 118598, 10, -4 }, { 12872, 10, -4 }, { 22382, 10, -4 }, { 9781, 10, -4 }, { 58849, 10, -4 }, { 58849, 10, -4 }, { 73348, 10, -4 }, { 73348, 10, -4 }, { 79379, 10, -4 }, { 83364, 10, -4 }, { 69798, 10, -4 }, { 56838, 10, -4 }, { 54568, 10, -4 }, { 63038, 10, -4 }, { 83458, 10, -4 }, { 77258, 10, -4 }, { 71058, 10, -4 }, { 73968, 10, -4 }, { 71698, 10, -4 }, { 63229, 10, -4 }, { 53598, 10, -4 }, { 47398, 10, -4 }, { 53598, 10, -4 }, { 71698, 10, -4 }, { 123348, 10, -4 }, { 123348, 10, -4 }, { 108849, 10, -4 }, { 108849, 10, -4 }, { 108849, 10, -4 }, { 108849, 10, -4 }, { 123348, 10, -4 }, { 123348, 10, -4 }, { 123348, 10, -4 }, { 123348, 10, -4 }, { 113229, 10, -4 }, { 121698, 10, -4 }, { 123967, 10, -4 }, { 115498, 10, -4 }, { 27398, 10, -4 }, { 14557, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 1, 1, 9, 9, 11, 29 }, aid2 { 10, 30, 10, 29, 16, 30 } } } } } }, 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 { 4, 10, 2 } }, { 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 10 }, { 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 3 }, { 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 12 }, { 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 '00000371F07B38004000000000000000000000000001600000000000 00000000000000018000001E04084800000F0C85D600A28910000200AE0184F248040024100602 0010001590284002041200000000400004000000108188C8F08F00000000000000000000000000 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 "2-ethyl-2,5-dimethyl-hexanoic acid;7-oxooctanoic acid;thiadiazole-4-carboxylic 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;7-oxooctanoic acid;4-thiadiazolecarboxylic 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;7-oxooctanoic acid;thiadiazole-4-carboxylic 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;7-oxooctanoic acid;thiadiazole-4-carboxylic 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;7-oxidanylideneoctanoic acid;1,2,3-thiadiazole-4-carboxylic 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;7-ketocaprylic acid;thiadiazole-4-carboxylic 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.C8H14O3.C3H2N2O2S/c1-5-10(4,9(11)12)7-6- 8(2)3;1-7(9)5-3-2-4-6-8(10)11;6-3(7)2-1-8-5-4-2/h8H,5-7H2,1-4H3,(H,11,12);2-6H 2,1H3,(H,10,11);1H,(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NANMMKNSZJTIKY-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 "460.22432267" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H36N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.6" }, { 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.CC(=O)CCCCCC(=O)O.C1=C(N=NS1)C(=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.CC(=O)CCCCCC(=O)O.C1=C(N=NS1)C(=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 { 183, 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 "460.22432267" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }