PC-Compounds ::= { { id { id cid 70635291 }, 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 }, element { s, f, f, f, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 9, 12, 12, 12, 15, 25, 15, 8, 11, 13, 12, 16, 10, 11, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 15, 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 }, conformers { { x { { 57867, 10, -4 }, { 79978, 10, -4 }, { 73558, 10, -4 }, { 67378, 10, -4 }, { 26166, 10, -4 }, { 27976, 10, -4 }, { 52867, 10, -4 }, { 60957, 10, -4 }, { 47867, 10, -4 }, { 41989, 10, -4 }, { 44777, 10, -4 }, { 70468, 10, -4 }, { 52867, 10, -4 }, { 46056, 10, -4 }, { 32044, 10, -4 }, { 61927, 10, -4 }, { 38345, 10, -4 }, { 3888, 10, -3 }, { 46667, 10, -4 }, { 52867, 10, -4 }, { 59067, 10, -4 }, { 5172, 10, -3 }, { 48578, 10, -4 }, { 40392, 10, -4 }, { 2, 10, 0 } }, y { { 4081, 10, -4 }, { -1161, 10, -3 }, { 991, 10, -4 }, { -1803, 10, -3 }, { 19216, 10, -4 }, { 1991, 10, -4 }, { -11307, 10, -4 }, { -5429, 10, -4 }, { 4081, 10, -4 }, { 12172, 10, -4 }, { -5429, 10, -4 }, { -8519, 10, -4 }, { -21307, 10, -4 }, { 21307, 10, -4 }, { 11126, 10, -4 }, { -11553, 10, -4 }, { 17188, 10, -4 }, { -7345, 10, -4 }, { -21307, 10, -4 }, { -27507, 10, -4 }, { -21307, 10, -4 }, { 18785, 10, -4 }, { 26971, 10, -4 }, { 23829, 10, -4 }, { 18568, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 8, 10 }, aid2 { 12, 14 } } } } } }, 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 { 303, 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 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 2 }, { 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 '00000371C07231804000000000000000000000000001000000000000 00000000000000000000001F04000800000D00C5C014820803000208880000D648000000006000 100000010800080000002001000040000040002000000000000000000000000000000000000000 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-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic 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-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic 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-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl ]propanoic 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-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propan oic 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-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propan oic 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-[3-methyl-2-(trifluoromethyl)-4-thiazolin-5-yl]propionic 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/C8H10F3NO2S/c1-4(6(13)14)5-3-12(2)7(15-5)8(9,10)1 1/h3-4,7H,1-2H3,(H,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CIQKHTQHIDONSD-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 { 22, 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 "241.03843422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H10F3NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "241.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CN(C(S1)C(F)(F)F)C)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 "CC(C1=CN(C(S1)C(F)(F)F)C)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 { 658, 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 "241.03843422" } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }