PC-Compounds ::= { { id { id cid 59215864 }, 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 }, element { f, f, f, f, f, f, o, 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 } }, 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, 16, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 24, 24, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 40, 41, 41, 42 }, aid2 { 43, 43, 43, 44, 44, 44, 19, 26, 13, 16, 19, 15, 18, 20, 20, 25, 23, 26, 31, 14, 15, 45, 17, 46, 47, 48, 49, 18, 50, 51, 19, 52, 53, 54, 55, 21, 22, 56, 23, 27, 25, 26, 28, 29, 30, 57, 32, 35, 33, 34, 58, 59, 60, 61, 62, 63, 64, 65, 66, 39, 40, 36, 67, 37, 68, 41, 69, 38, 44, 38, 43, 70, 42, 71, 72, 73, 74, 42, 75, 76 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 9, top 14, bottom 15, below 45, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 35981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 136492, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 133385, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 139221, 10, -4 }, { 106603, 10, -4 }, { 133385, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 124823, 10, -4 }, { 130875, 10, -4 }, { 138759, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 14383, 10, -3 }, { 14383, 10, -3 }, { 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 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 63301, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 } }, y { { -38776, 10, -4 }, { -48776, 10, -4 }, { -38776, 10, -4 }, { -3776, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { 48776, 10, -4 }, { -8776, 10, -4 }, { 36224, 10, -4 }, { 26224, 10, -4 }, { 11224, 10, -4 }, { 6224, 10, -4 }, { 26224, 10, -4 }, { 23176, 10, -4 }, { 21224, 10, -4 }, { 41224, 10, -4 }, { 31224, 10, -4 }, { 36224, 10, -4 }, { 39271, 10, -4 }, { 21224, 10, -4 }, { 26224, 10, -4 }, { 21224, 10, -4 }, { 11224, 10, -4 }, { -8776, 10, -4 }, { 6224, 10, -4 }, { -3776, 10, -4 }, { 26224, 10, -4 }, { -13776, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { 11224, 10, -4 }, { 36224, 10, -4 }, { -8776, 10, -4 }, { -23776, 10, -4 }, { 21224, 10, -4 }, { -13776, 10, -4 }, { -28776, 10, -4 }, { -23776, 10, -4 }, { 41224, 10, -4 }, { 41224, 10, -4 }, { 26224, 10, -4 }, { 36224, 10, -4 }, { -38776, 10, -4 }, { -8776, 10, -4 }, { 17772, 10, -4 }, { 17507, 10, -4 }, { 20084, 10, -4 }, { 16474, 10, -4 }, { 16474, 10, -4 }, { 45973, 10, -4 }, { 45973, 10, -4 }, { 27076, 10, -4 }, { 35371, 10, -4 }, { 4205, 10, -3 }, { 35147, 10, -4 }, { 32424, 10, -4 }, { 24, 10, -4 }, { -20537, 10, -4 }, { -22806, 10, -4 }, { -14336, 10, -4 }, { 2984, 10, -4 }, { 5253, 10, -4 }, { -3216, 10, -4 }, { 16593, 10, -4 }, { 14324, 10, -4 }, { 5854, 10, -4 }, { -2576, 10, -4 }, { -26876, 10, -4 }, { 15024, 10, -4 }, { -26876, 10, -4 }, { 47424, 10, -4 }, { 35854, 10, -4 }, { 44324, 10, -4 }, { 46593, 10, -4 }, { 23124, 10, -4 }, { 39324, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 20, 21, 22, 23, 27, 27, 28, 28, 32, 33, 34, 35, 36, 37, 39, 41 }, aid2 { 20, 25, 45, 21, 22, 23, 25, 32, 35, 33, 34, 39, 36, 37, 41, 38, 38, 42, 42 } } } } } }, 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 { 103, 10, 1 } }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371F07FB1C00000000000000000000000000001600000003C78 8100000000005801D000001F00000000000E28C19A143FF093081000A802377774008280293112 2009D821387498886072C09D91942008688602C8C8271C89C08F80000200001000000000040000 200000000000000000'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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(o-to lyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridyl]prop anamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me thylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyrid inyl]propanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl- N-[4-(2-methylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a] pyrazin-2-yl)pyridin-3-yl]propanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me thylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridin- 3-yl]propanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me thylphenyl)-6-(6-oxidanylidene-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-y l)pyridin-3-yl]propanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(6-keto-1,3,4,7,8, 8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-pr opionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H32F6N4O2/c1-19-7-5-6-8-24(19)25-16-27(41-11-1 2-42-23(18-41)9-10-28(42)43)39-17-26(25)40(4)29(44)30(2,3)20-13-21(31(33,34)35 )15-22(14-20)32(36,37)38/h5-8,13-17,23H,9-12,18H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YFKZIDCOCYGNOA-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 { 64, 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 "618.24294525" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H32F6N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "618.6" }, { 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=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F) (F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O" }, { 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=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F) (F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O" }, { 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 { 568, 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 "618.24294525" } }, count { heavy-atom 44, 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 } } }