PC-Compounds ::= { { id { id cid 3086674 }, 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 }, element { i, f, o, o, n, 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 }, isotope { { aid 1, value 123 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 22, 19, 15, 23, 15, 6, 7, 13, 8, 10, 24, 11, 12, 25, 9, 15, 26, 11, 14, 27, 12, 28, 29, 30, 31, 32, 33, 16, 34, 35, 17, 18, 19, 36, 37, 20, 38, 21, 39, 40, 41, 22, 42, 22, 43, 44, 45, 46 }, order { single, single, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 15, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 11, below 27, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 2, 10, 0 }, { 7331, 10, -3 }, { 75057, 10, -4 }, { 57747, 10, -4 }, { 7331, 10, -3 }, { 78088, 10, -4 }, { 80676, 10, -4 }, { 65878, 10, -4 }, { 57588, 10, -4 }, { 92078, 10, -4 }, { 60344, 10, -4 }, { 94666, 10, -4 }, { 6831, 10, -3 }, { 48191, 10, -4 }, { 66227, 10, -4 }, { 7331, 10, -3 }, { 46454, 10, -4 }, { 4053, 10, -3 }, { 6831, 10, -3 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 29397, 10, -4 }, { 75406, 10, -4 }, { 75888, 10, -4 }, { 82876, 10, -4 }, { 60455, 10, -4 }, { 56832, 10, -4 }, { 90128, 10, -4 }, { 98017, 10, -4 }, { 60294, 10, -4 }, { 54201, 10, -4 }, { 100606, 10, -4 }, { 96615, 10, -4 }, { 63561, 10, -4 }, { 63561, 10, -4 }, { 7806, 10, -3 }, { 7806, 10, -3 }, { 51204, 10, -4 }, { 41607, 10, -4 }, { 63561, 10, -4 }, { 63561, 10, -4 }, { 35981, 10, -4 }, { 26384, 10, -4 }, { 69209, 10, -4 }, { 75622, 10, -4 }, { 81602, 10, -4 } }, y { { -27139, 10, -4 }, { 43733, 10, -4 }, { -33739, 10, -4 }, { -34343, 10, -4 }, { 9092, 10, -4 }, { -10394, 10, -4 }, { -734, 10, -4 }, { -1905, 10, -3 }, { -13458, 10, -4 }, { -15482, 10, -4 }, { -3846, 10, -4 }, { -5823, 10, -4 }, { 17752, 10, -4 }, { -16878, 10, -4 }, { -29044, 10, -4 }, { 26412, 10, -4 }, { -26727, 10, -4 }, { -10451, 10, -4 }, { 35072, 10, -4 }, { -30147, 10, -4 }, { -13871, 10, -4 }, { -23719, 10, -4 }, { -43733, 10, -4 }, { -18604, 10, -4 }, { 7476, 10, -4 }, { -22056, 10, -4 }, { -19612, 10, -4 }, { -21367, 10, -4 }, { -1726, 10, -3 }, { 2354, 10, -4 }, { -3008, 10, -4 }, { -76, 10, -2 }, { 63, 10, -4 }, { 21737, 10, -4 }, { 13767, 10, -4 }, { 22427, 10, -4 }, { 30398, 10, -4 }, { -30712, 10, -4 }, { -4345, 10, -4 }, { 39058, 10, -4 }, { 31087, 10, -4 }, { -36253, 10, -4 }, { -9886, 10, -4 }, { -43949, 10, -4 }, { -49929, 10, -4 }, { -43516, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 14, 14, 17, 18, 20, 21 }, aid2 { 24, 25, 15, 14, 17, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 414, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07A31000002000000000000000000000001600000003C40 00000600000000010000001F00200000000D28C39806320883000400880220D208000200002000 0008880108008808203A80911084200026800088880798D9E39E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1 ]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl) -8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1 ]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1R,2S,3S,5S)-8-(3-fluoranylpropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3. 2.1]octane-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl) -8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12 )11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/ s1/i20-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HXWLAJVUJSVENX-HFIFKADTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.07687" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23FINO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1C2CCC(N2CCCF)CC1C3=CC=C(C=C3)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[1 23I]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 295, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.07687" } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }