PC-Compounds ::= { { id { id cid 16063765 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { f, f, f, f, f, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 25, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41 }, aid2 { 42, 43, 43, 43, 44, 44, 44, 27, 13, 15, 18, 16, 19, 20, 20, 24, 23, 27, 32, 14, 16, 45, 17, 46, 47, 17, 48, 49, 50, 51, 52, 53, 19, 54, 55, 56, 57, 21, 22, 58, 23, 26, 24, 59, 27, 28, 29, 30, 31, 33, 34, 35, 60, 61, 62, 63, 64, 65, 38, 39, 66, 67, 68, 40, 69, 36, 70, 37, 71, 41, 44, 41, 43, 42, 72, 73, 74, 75, 42, 76, 77 }, order { single, single, single, single, single, single, single, double, single, single, 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, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 14, bottom 16, below 45, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 133385, 10, -4 }, { 133385, 10, -4 }, { 115263, 10, -4 }, { 139221, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 124823, 10, -4 }, { 130875, 10, -4 }, { 138759, 10, -4 }, { 138759, 10, -4 }, { 130875, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 14383, 10, -3 }, { 14383, 10, -3 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 62932, 10, -4 }, { 71401, 10, -4 }, { 73671, 10, -4 }, { 63671, 10, -4 }, { 55201, 10, -4 }, { 52932, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 49272, 10, -4 }, { 31951, 10, -4 } }, y { { 45, 10, -1 }, { -0, 10, 0 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -45, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 26953, 10, -4 }, { 43047, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 3, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 4, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { 21548, 10, -4 }, { 21284, 10, -4 }, { 2386, 10, -3 }, { 4614, 10, -3 }, { 48716, 10, -4 }, { 2025, 10, -3 }, { 2025, 10, -3 }, { 30853, 10, -4 }, { 39147, 10, -4 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 362, 10, -2 }, { 38, 10, -2 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { -1056, 10, -3 }, { 676, 10, -3 }, { 903, 10, -3 }, { 56, 10, -3 }, { 20369, 10, -4 }, { 181, 10, -2 }, { 9631, 10, -4 }, { 188, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { 512, 10, -2 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { 269, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 20, 21, 22, 23, 26, 26, 28, 28, 31, 33, 34, 35, 36, 37, 38, 40 }, aid2 { 20, 24, 45, 21, 22, 23, 24, 31, 33, 34, 35, 38, 40, 36, 37, 41, 41, 42, 42 } } } } } }, 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 { 984, 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 11 }, { 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 5 }, { 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 '00000371F07FA1C00000000000000000000000000001600000003C78 8100000000005801D000001F00000000000E28C19A1C3FF093081000A802377774008280293112 2009D821387498886072C09D91942008688602C8C8271888C08F80000200001000000000040000 200000000000000000'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-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi n-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phe nyl]-N,2-dimethyl-propanamide" }, { 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-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi n-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)ph enyl]-N,2-dimethylpropanamide" }, { 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-[6-[(8aS)-3,4,6,7,8,8a-hexah ydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin- 3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide" }, { 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-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi n-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)ph enyl]-N,2-dimethylpropanamide" }, { 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-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi n-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethy l)phenyl]-N,2-dimethyl-propanamide" }, { 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-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi n-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phe nyl]-N,2-dimethyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H33F7N4O/c1-19-12-23(33)7-8-25(19)26-16-28(43- 11-10-42-9-5-6-24(42)18-43)40-17-27(26)41(4)29(44)30(2,3)20-13-21(31(34,35)36) 15-22(14-20)32(37,38)39/h7-8,12-17,24H,5-6,9-11,18H2,1-4H3/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NNVSEFRHINKQTR-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 74, 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 "622.25425882" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H33F7N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "622.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3 )C(F)(F)F)C(F)(F)F)N4CCN5CCCC5C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3 )C(F)(F)F)C(F)(F)F)N4CCN5CCC[C@H]5C4" }, { 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 { 397, 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 "622.25425882" } }, count { heavy-atom 44, 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 } } }