PC-Compounds ::= { { id { id cid 59875039 }, 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 }, element { f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 16, 16, 16 }, aid2 { 14, 14, 15, 30, 15, 6, 7, 17, 18, 11, 15, 19, 9, 10, 12, 13, 14, 12, 20, 13, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 15, bottom 11, below 19, parity counterclockwise, 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 }, conformers { { x { { 4732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 2, 10, 0 } }, y { { 281, 10, -2 }, { 381, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -119, 10, -2 }, { -169, 10, -2 }, { -19, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { -269, 10, -2 }, { 281, 10, -2 }, { -17726, 10, -4 }, { -10823, 10, -4 }, { -107, 10, -2 }, { -0, 10, 0 }, { -0, 10, 0 }, { -6531, 10, -4 }, { -88, 10, -2 }, { -17269, 10, -4 }, { 162, 10, -2 }, { 162, 10, -2 }, { 343, 10, -2 }, { 281, 10, -2 }, { 219, 10, -2 }, { -381, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 8, 8, 9, 10 }, aid2 { 11, 9, 10, 12, 13, 12, 13 } } } } } }, 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 { 245, 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 4 }, { 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 4 }, { 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 '00000371C07031800000000000000000000000000000000000003000 00000000000000010000001B00000800000D00809810320880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8E08E40000000000000008000000000 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 "(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-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 "(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropan oic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-2-methyl-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 "(2S)-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-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/C12H14F2O2/c1-8(11(15)16)7-9-3-5-10(6-4-9)12(2,13 )14/h3-6,8H,7H2,1-2H3,(H,15,16)/t8-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CQBFLIPIKSYLBO-QMMMGPOBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "228.09618601" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H14F2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "228.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC=C(C=C1)C(C)(F)F)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 "C[C@@H](CC1=CC=C(C=C1)C(C)(F)F)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 { 373, 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 "228.09618601" } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }