PC-Compounds ::= { { id { id cid 9910220 }, 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 }, element { i, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 12, 5, 6, 14, 12, 15, 16, 7, 10, 24, 9, 11, 25, 8, 12, 26, 9, 13, 27, 28, 29, 11, 30, 31, 32, 33, 19, 20, 34, 35, 36, 17, 37, 38, 18, 39, 40, 18, 41, 42, 43, 44, 21, 45, 22, 46, 23, 47, 23, 48 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 9, 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, 47, 48 }, conformers { { x { { 2, 10, 0 }, { 57747, 10, -4 }, { 7331, 10, -3 }, { 75057, 10, -4 }, { 78088, 10, -4 }, { 80676, 10, -4 }, { 65878, 10, -4 }, { 57588, 10, -4 }, { 60344, 10, -4 }, { 92078, 10, -4 }, { 94666, 10, -4 }, { 66227, 10, -4 }, { 48191, 10, -4 }, { 6831, 10, -3 }, { 76448, 10, -4 }, { 84044, 10, -4 }, { 86296, 10, -4 }, { 90991, 10, -4 }, { 46454, 10, -4 }, { 4053, 10, -3 }, { 37057, 10, -4 }, { 31133, 10, -4 }, { 29397, 10, -4 }, { 75888, 10, -4 }, { 82876, 10, -4 }, { 60455, 10, -4 }, { 56832, 10, -4 }, { 60294, 10, -4 }, { 54201, 10, -4 }, { 90128, 10, -4 }, { 98017, 10, -4 }, { 100606, 10, -4 }, { 96615, 10, -4 }, { 7368, 10, -3 }, { 6521, 10, -3 }, { 62941, 10, -4 }, { 70252, 10, -4 }, { 76016, 10, -4 }, { 8893, 10, -3 }, { 80759, 10, -4 }, { 84587, 10, -4 }, { 92045, 10, -4 }, { 96131, 10, -4 }, { 94976, 10, -4 }, { 51204, 10, -4 }, { 41607, 10, -4 }, { 35981, 10, -4 }, { 26384, 10, -4 } }, y { { -13326, 10, -4 }, { -2053, 10, -3 }, { 22905, 10, -4 }, { -19926, 10, -4 }, { 3419, 10, -4 }, { 13079, 10, -4 }, { -5237, 10, -4 }, { 355, 10, -4 }, { 9967, 10, -4 }, { -1669, 10, -4 }, { 799, 10, -3 }, { -15231, 10, -4 }, { -3066, 10, -4 }, { 31565, 10, -4 }, { -29828, 10, -4 }, { -15542, 10, -4 }, { -31565, 10, -4 }, { -22736, 10, -4 }, { -12914, 10, -4 }, { 3362, 10, -4 }, { -16334, 10, -4 }, { -58, 10, -4 }, { -9906, 10, -4 }, { -4791, 10, -4 }, { 21289, 10, -4 }, { -8243, 10, -4 }, { -5799, 10, -4 }, { 16167, 10, -4 }, { 10805, 10, -4 }, { -7554, 10, -4 }, { -3447, 10, -4 }, { 6213, 10, -4 }, { 13876, 10, -4 }, { 34665, 10, -4 }, { 36934, 10, -4 }, { 28465, 10, -4 }, { -30045, 10, -4 }, { -36013, 10, -4 }, { -11725, 10, -4 }, { -10284, 10, -4 }, { -37525, 10, -4 }, { -33888, 10, -4 }, { -26202, 10, -4 }, { -17986, 10, -4 }, { -16899, 10, -4 }, { 9468, 10, -4 }, { -2244, 10, -3 }, { 3927, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 8, 13, 13, 19, 20, 21, 22 }, aid2 { 24, 25, 12, 13, 19, 20, 21, 22, 23, 23 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 443, 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 0 }, { 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 2 }, { 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 '00000371E07B2000000200000000000000000000000162C000003C40 00000600000000010000001E00200000000D28C398043200830000008802215210000200002000 0008880108008808203A80D1108420002086008888071889C09E80000000000000000000000000 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2. 1]octan-2-yl]-pyrrolidin-1-yl-methanone" }, { 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2. 1]octan-2-yl]-(1-pyrrolidinyl)methanone" }, { 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl )-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-pyrrolidin-1-ylmethanone" }, { 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2. 1]octan-2-yl]-pyrrolidin-1-ylmethanone" }, { 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2. 1]octan-2-yl]-pyrrolidin-1-yl-methanone" }, { 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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2. 1]octan-2-yl]-pyrrolidino-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3- 11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18- /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HPQILAIJSLHQQC-MLHJIOFPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "424.10116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H25IN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)N4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)I)C(=O)N4CCC C4" }, { 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 { 236, 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 "424.10116" } }, 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 0, covalent-unit 1, tautomers -1 } } }