PC-Compounds ::= { { id { id cid 56655502 }, 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, 49, 50, 51, 52 }, element { f, f, o, o, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 25, 23, 24, 30, 7, 10, 11, 30, 51, 52, 8, 12, 31, 9, 32, 33, 10, 34, 35, 36, 37, 13, 38, 39, 14, 15, 16, 17, 18, 40, 19, 41, 21, 42, 22, 43, 20, 20, 44, 45, 23, 46, 23, 47, 25, 26, 27, 28, 48, 29, 49, 29, 50, 30 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, below 31, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 113936, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80052, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 63871, 10, -4 }, { 71962, 10, -4 }, { 89562, 10, -4 }, { 63301, 10, -4 }, { 96994, 10, -4 }, { 91641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 106504, 10, -4 }, { 101152, 10, -4 }, { 108583, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 84436, 10, -4 }, { 76313, 10, -4 }, { 83026, 10, -4 }, { 60897, 10, -4 }, { 6761, 10, -3 }, { 60771, 10, -4 }, { 58207, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 95705, 10, -4 }, { 87034, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 102441, 10, -4 }, { 11448, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 } }, y { { -45986, 10, -4 }, { 7094, 10, -4 }, { -2906, 10, -4 }, { 42094, 10, -4 }, { -32906, 10, -4 }, { 42094, 10, -4 }, { -38784, 10, -4 }, { -48294, 10, -4 }, { -48294, 10, -4 }, { -38784, 10, -4 }, { -22906, 10, -4 }, { -35694, 10, -4 }, { -17906, 10, -4 }, { -42385, 10, -4 }, { -25912, 10, -4 }, { -22906, 10, -4 }, { -7906, 10, -4 }, { -39295, 10, -4 }, { -22822, 10, -4 }, { -29513, 10, -4 }, { -17906, 10, -4 }, { -2906, 10, -4 }, { -7906, 10, -4 }, { 7094, 10, -4 }, { 12094, 10, -4 }, { 12094, 10, -4 }, { 22094, 10, -4 }, { 22094, 10, -4 }, { 27094, 10, -4 }, { 37094, 10, -4 }, { -43168, 10, -4 }, { -5446, 10, -3 }, { -49583, 10, -4 }, { -49583, 10, -4 }, { -5446, 10, -3 }, { -33414, 10, -4 }, { -41305, 10, -4 }, { -23982, 10, -4 }, { -1708, 10, -3 }, { -48449, 10, -4 }, { -21763, 10, -4 }, { -29106, 10, -4 }, { -4806, 10, -4 }, { -16757, 10, -4 }, { -27597, 10, -4 }, { -21006, 10, -4 }, { 3294, 10, -4 }, { 8994, 10, -4 }, { 25194, 10, -4 }, { 25194, 10, -4 }, { 48294, 10, -4 }, { 38994, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 12, 14, 15, 16, 17, 18, 19, 21, 22, 20, 20, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 569, 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371E07B31800000000000000000000000000001600000003060 C0000000000000015000001F00100000000C2CC1980C3006834004008802215210008208002420 000888010E0CC80C263284B51B863928E4C01188A98798DC82CE20000000000000004000000000 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 "3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]met hyl]phenoxy]benzamide" }, { 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 "3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)-1-pyrrolidinyl]met hyl]phenoxy]benzamide" }, { 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 "3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1 -yl]methyl]phenoxy]benzamide" }, { 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 "3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]met hyl]phenoxy]benzamide" }, { 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 "3-fluoranyl-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl] methyl]phenoxy]benzamide" }, { 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 "3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidino]methyl] phenoxy]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(2 2)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22 H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WHHMECUDUQRPJT-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "408.16493427" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22F2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC(=CC= C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC( =CC=C4)F" }, { 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 { 556, 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 "408.16493427" } }, count { heavy-atom 30, 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 } } }