PC-Compounds ::= { { id { id cid 68650782 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { f, f, f, o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41 }, aid2 { 42, 42, 42, 18, 23, 27, 15, 18, 49, 16, 23, 50, 19, 20, 24, 27, 56, 28, 32, 28, 66, 67, 36, 38, 15, 16, 43, 44, 45, 46, 47, 48, 20, 22, 25, 19, 28, 32, 22, 27, 29, 51, 26, 30, 52, 53, 31, 54, 33, 36, 31, 55, 34, 35, 57, 58, 37, 59, 39, 60, 40, 61, 62, 38, 63, 42, 41, 64, 41, 65, 68 }, order { single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 2, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 73301, 10, -4 }, { 107942, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 90622, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 90622, 10, -4 }, { 3, 10, 0 }, { 107942, 10, -4 }, { 99282, 10, -4 }, { 3, 10, 0 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 107942, 10, -4 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 125263, 10, -4 }, { 116603, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 133923, 10, -4 }, { 125263, 10, -4 }, { 133923, 10, -4 }, { 3, 10, 0 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 6135, 10, -3 }, { 4403, 10, -3 }, { 85252, 10, -4 }, { 101836, 10, -4 }, { 105822, 10, -4 }, { 99282, 10, -4 }, { 113312, 10, -4 }, { 113312, 10, -4 }, { 113312, 10, -4 }, { 87331, 10, -4 }, { 4403, 10, -3 }, { 125263, 10, -4 }, { 111233, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 139292, 10, -4 }, { 125263, 10, -4 }, { 55981, 10, -4 }, { 50611, 10, -4 }, { 139292, 10, -4 } }, y { { -506, 10, -2 }, { -606, 10, -2 }, { -506, 10, -2 }, { 394, 10, -2 }, { -56, 10, -2 }, { 44, 10, -2 }, { 244, 10, -2 }, { -56, 10, -2 }, { 344, 10, -2 }, { 44, 10, -2 }, { 544, 10, -2 }, { 544, 10, -2 }, { -356, 10, -2 }, { 94, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 194, 10, -2 }, { 244, 10, -2 }, { -106, 10, -2 }, { -56, 10, -2 }, { 394, 10, -2 }, { -206, 10, -2 }, { 94, 10, -2 }, { 494, 10, -2 }, { 244, 10, -2 }, { -106, 10, -2 }, { 344, 10, -2 }, { 494, 10, -2 }, { -256, 10, -2 }, { -56, 10, -2 }, { -206, 10, -2 }, { -256, 10, -2 }, { -356, 10, -2 }, { -406, 10, -2 }, { -106, 10, -2 }, { -256, 10, -2 }, { -206, 10, -2 }, { -506, 10, -2 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { 25226, 10, -4 }, { 18323, 10, -4 }, { 10226, 10, -4 }, { 3323, 10, -4 }, { 213, 10, -2 }, { -87, 10, -2 }, { 213, 10, -2 }, { -4523, 10, -4 }, { -11426, 10, -4 }, { 456, 10, -2 }, { 213, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -225, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { -225, 10, -2 }, { -387, 10, -2 }, { -75, 10, -2 }, { -318, 10, -2 }, { 606, 10, -2 }, { 513, 10, -2 }, { -237, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 13, 13, 17, 17, 19, 20, 21, 21, 25, 26, 26, 29, 30, 30, 33, 34, 35, 37, 39, 40 }, aid2 { 19, 20, 28, 32, 36, 38, 22, 25, 28, 32, 22, 29, 31, 33, 36, 31, 34, 35, 37, 39, 40, 38, 41, 41 } } } } } }, 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 { 902, 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 10 }, { 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 4 }, { 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 10 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C78 8100000000000001F400001F00100000000C08C19E143DB092C81000A8033777740082802D3712 2008D8A1B874D88860FAC0D5B1942188609602C8C9E71889C09E00000200000000000000040000 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 "3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[3-[[6-(trifluorom ethyl)pyridine-3-carbonyl]amino]propyl]pyrazine-2-carboxamide" }, { 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 "3-amino-6-[3-[oxo-[(phenylmethyl)amino]methyl]phenyl]-N-[3 -[[oxo-[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]propyl]-2-pyrazinecarboxa mide" }, { 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 "3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[3-[[6-(tri fluoromethyl)pyridine-3-carbonyl]amino]propyl]pyrazine-2-carboxamide" }, { 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 "3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[3-[[6-(trifluorom ethyl)pyridine-3-carbonyl]amino]propyl]pyrazine-2-carboxamide" }, { 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 "3-azanyl-6-[3-[(phenylmethyl)carbamoyl]phenyl]-N-[3-[[6-(t rifluoromethyl)pyridin-3-yl]carbonylamino]propyl]pyrazine-2-carboxamide" }, { 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 "3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[3-[[6-(trifluorom ethyl)nicotinoyl]amino]propyl]pyrazinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H26F3N7O3/c30-29(31,32)23-11-10-21(16-36-23)27 (41)34-12-5-13-35-28(42)24-25(33)37-17-22(39-24)19-8-4-9-20(14-19)26(40)38-15- 18-6-2-1-3-7-18/h1-4,6-11,14,16-17H,5,12-13,15H2,(H2,33,37)(H,34,41)(H,35,42)( H,38,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DJEUGKFEEVFABD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "577.20492220" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H26F3N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "577.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNC(=O)C2=CC=CC(=C2)C3=CN=C(C(=N3)C(=O)NCCCNC (=O)C4=CN=C(C=C4)C(F)(F)F)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNC(=O)C2=CC=CC(=C2)C3=CN=C(C(=N3)C(=O)NCCCNC (=O)C4=CN=C(C=C4)C(F)(F)F)N" }, { 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 { 152, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "577.20492220" } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }