PC-Compounds ::= { { id { id cid 46891216 }, 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 }, element { f, f, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 31, 13, 10, 11, 13, 13, 16, 44, 12, 20, 17, 25, 9, 10, 12, 32, 11, 33, 34, 35, 36, 37, 38, 17, 15, 18, 19, 39, 16, 40, 41, 42, 43, 45, 21, 23, 22, 24, 25, 46, 26, 47, 27, 48, 28, 49, 29, 50, 51, 30, 52, 31, 53, 30, 54, 31, 55 }, order { single, single, double, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 32, parity any, 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 }, conformers { { x { { 74888, 10, -4 }, { 109528, 10, -4 }, { 66227, 10, -4 }, { 48907, 10, -4 }, { 57567, 10, -4 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 3808, 10, -3 }, { 3308, 10, -3 }, { 47861, 10, -4 }, { 39771, 10, -4 }, { 34013, 10, -4 }, { 57567, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 66227, 10, -4 }, { 3989, 10, -3 }, { 74888, 10, -4 }, { 83548, 10, -4 }, { 2, 10, 0 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 92208, 10, -4 }, { 25878, 10, -4 }, { 66227, 10, -4 }, { 92208, 10, -4 }, { 83548, 10, -4 }, { 100868, 10, -4 }, { 74888, 10, -4 }, { 100868, 10, -4 }, { 41982, 10, -4 }, { 28064, 10, -4 }, { 28931, 10, -4 }, { 54061, 10, -4 }, { 4851, 10, -3 }, { 34755, 10, -4 }, { 42871, 10, -4 }, { 69518, 10, -4 }, { 60121, 10, -4 }, { 64107, 10, -4 }, { 72333, 10, -4 }, { 68348, 10, -4 }, { 52198, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 60858, 10, -4 }, { 78178, 10, -4 }, { 88917, 10, -4 }, { 92208, 10, -4 }, { 23356, 10, -4 }, { 60858, 10, -4 }, { 92208, 10, -4 }, { 88917, 10, -4 }, { 106238, 10, -4 } }, y { { -57215, 10, -4 }, { 2785, 10, -4 }, { 17785, 10, -4 }, { 17785, 10, -4 }, { 2785, 10, -4 }, { 3999, 10, -3 }, { 5617, 10, -3 }, { 29809, 10, -4 }, { 21149, 10, -4 }, { 2773, 10, -3 }, { 13717, 10, -4 }, { 38944, 10, -4 }, { 12785, 10, -4 }, { -17215, 10, -4 }, { -12215, 10, -4 }, { -2215, 10, -4 }, { 47035, 10, -4 }, { -27215, 10, -4 }, { -12215, 10, -4 }, { 49125, 10, -4 }, { -32215, 10, -4 }, { -2215, 10, -4 }, { -32215, 10, -4 }, { -17215, 10, -4 }, { 57215, 10, -4 }, { -42215, 10, -4 }, { 2785, 10, -4 }, { -42215, 10, -4 }, { -12215, 10, -4 }, { -47215, 10, -4 }, { -2215, 10, -4 }, { 34627, 10, -4 }, { 24793, 10, -4 }, { 16541, 10, -4 }, { 2773, 10, -3 }, { 33896, 10, -4 }, { 10073, 10, -4 }, { 8348, 10, -4 }, { -20315, 10, -4 }, { -11139, 10, -4 }, { -18041, 10, -4 }, { -3292, 10, -4 }, { 3611, 10, -4 }, { -315, 10, -4 }, { 46386, 10, -4 }, { 49773, 10, -4 }, { -29115, 10, -4 }, { 885, 10, -4 }, { -29115, 10, -4 }, { -23415, 10, -4 }, { 62879, 10, -4 }, { -45315, 10, -4 }, { 8985, 10, -4 }, { -45315, 10, -4 }, { -15315, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 12, 18, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 12, 20, 17, 25, 12, 17, 21, 23, 22, 24, 25, 26, 27, 28, 29, 30, 31, 30, 31 } } } } } }, 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 { 542, 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 '00000371E07BA1800000000000000000000000000001600000003C60 8000000000000001D000001F00100000000D08C11E0C3D8093C81000A803346754000280243112 2008D880387088886062C0D111942000289602C8C8071080C00E80000000000000000000000000 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidi ne-1-carboxamide" }, { 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-(2-pyrazinyl)-1-pyrrol idinecarboxamide" }, { 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-ylpyr rolidine-1-carboxamide" }, { 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-ylpyrrolidin e-1-carboxamide" }, { 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidi ne-1-carboxamide" }, { 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 "N-[3,3-bis(4-fluorophenyl)propyl]-3-pyrazin-2-yl-pyrrolidi ne-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H24F2N4O/c25-20-5-1-17(2-6-20)22(18-3-7-21(26) 8-4-18)9-11-29-24(31)30-14-10-19(16-30)23-15-27-12-13-28-23/h1-8,12-13,15,19,2 2H,9-11,14,16H2,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SHGFMISVWSSDPI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "422.19181773" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24F2N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC1C2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=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 "C1CN(CC1C2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=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 { 581, 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 "422.19181773" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }