PC-Compounds ::= { { id { id cid 69960673 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 17, 11, 32, 11, 5, 6, 9, 18, 7, 19, 20, 8, 21, 22, 8, 23, 24, 25, 26, 10, 11, 27, 12, 13, 14, 28, 15, 29, 16, 30, 16, 31, 17, 33, 34 }, order { 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 27, parity clockwise, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 56808, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46305, 10, -4 }, { 52016, 10, -4 }, { 60132, 10, -4 }, { 46378, 10, -4 }, { 40826, 10, -4 }, { 65956, 10, -4 }, { 66823, 10, -4 }, { 62472, 10, -4 }, { 54892, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 } }, y { { -3155, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 1845, 10, -3 }, { 14383, 10, -4 }, { 28395, 10, -4 }, { 21814, 10, -4 }, { 30474, 10, -4 }, { 1345, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { 12259, 10, -4 }, { 9013, 10, -4 }, { 10738, 10, -4 }, { 34561, 10, -4 }, { 28395, 10, -4 }, { 17207, 10, -4 }, { 25458, 10, -4 }, { 32996, 10, -4 }, { 36371, 10, -4 }, { 1965, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { -1465, 10, -3 }, { -1465, 10, -3 }, { 3155, 10, -3 }, { -32376, 10, -4 }, { -25473, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 10, 12, 13, 14, 15 }, aid2 { 11, 12, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 253, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07030000010000000000000000000000001800000003000 00000000000000010000001A00400800014D00809800300880000200880220D208000200002000 000888010000A808203280151080600024C00108881788C8E08EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentyl-acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentylacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentylacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentylacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentyl-ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2-[4-(bromomethyl)phenyl]-2-cyclopentyl-acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H17BrO2/c15-9-10-5-7-12(8-6-10)13(14(16)17)11- 3-1-2-4-11/h5-8,11,13H,1-4,9H2,(H,16,17)/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CJBSGCLCHABTCK-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "296.04119" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H17BrO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)C(C2=CC=C(C=C2)CBr)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)[C@@H](C2=CC=C(C=C2)CBr)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "296.04119" } }, count { heavy-atom 17, 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 } } }