PC-Compounds ::= { { id { id cid 44129648 }, 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, 53, 54, 55, 56, 57, 58 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 24, 25, 31, 6, 9, 11, 31, 57, 58, 7, 10, 32, 8, 33, 34, 9, 35, 36, 37, 38, 12, 13, 14, 39, 40, 15, 41, 16, 42, 18, 19, 17, 20, 17, 21, 43, 22, 44, 23, 45, 46, 47, 48, 49, 50, 51, 24, 52, 24, 53, 26, 27, 28, 29, 54, 30, 55, 30, 56, 31 }, order { single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 32, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 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 }, { 89562, 10, -4 }, { 71962, 10, -4 }, { 96994, 10, -4 }, { 91641, 10, -4 }, { 63301, 10, -4 }, { 106504, 10, -4 }, { 101152, 10, -4 }, { 108583, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 113936, 10, -4 }, { 103231, 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 }, { 11448, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 109787, 10, -4 }, { 118543, 10, -4 }, { 118084, 10, -4 }, { 109296, 10, -4 }, { 10452, 10, -3 }, { 97166, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 } }, y { { 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 }, { -35694, 10, -4 }, { -22906, 10, -4 }, { -42385, 10, -4 }, { -25912, 10, -4 }, { -17906, 10, -4 }, { -39295, 10, -4 }, { -22822, 10, -4 }, { -29513, 10, -4 }, { -22906, 10, -4 }, { -7906, 10, -4 }, { -45986, 10, -4 }, { -1304, 10, -3 }, { -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 }, { -27597, 10, -4 }, { -29106, 10, -4 }, { -4806, 10, -4 }, { -50593, 10, -4 }, { -50134, 10, -4 }, { -41378, 10, -4 }, { -14329, 10, -4 }, { -6976, 10, -4 }, { -11751, 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 { 6, 10, 10, 12, 13, 14, 14, 15, 16, 18, 19, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 10, 12, 13, 15, 16, 18, 19, 17, 17, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 584, 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 1 }, { 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 '00000371E07B31000000000000000000000000000001600000003060 C0000000000000015000001F00100000000C2CC1980C3206834004008802215210008208002420 000888010E0CC80C263284B51B863928E4C01188A98798DCC2CE20000200000000004000040000 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]p henoxy]-3-fluoro-benzamide" }, { 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)-1-pyrrolidinyl]methyl]p henoxy]-3-fluorobenzamide" }, { 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]m ethyl]phenoxy]-3-fluorobenzamide" }, { 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]p henoxy]-3-fluorobenzamide" }, { 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]p henoxy]-3-fluoranyl-benzamide" }, { 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 "4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidino]methyl]pheno xy]-3-fluoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-2 9(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3- 4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZHPMYDSXGRRERG-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 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 "418.20565627" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27FN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1)C2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N) F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C( =O)N)F)C" }, { 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 { 556, 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 "418.20565627" } }, count { heavy-atom 31, 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 } } }