PC-Compounds ::= { { id { id cid 60210949 }, 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 }, element { f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29, 30, 30, 32, 33, 34 }, aid2 { 18, 28, 31, 31, 31, 11, 13, 36, 13, 39, 40, 27, 29, 32, 34, 33, 34, 12, 15, 16, 14, 17, 14, 35, 18, 19, 20, 21, 22, 23, 37, 24, 25, 38, 26, 41, 27, 42, 29, 43, 24, 44, 45, 28, 30, 28, 46, 31, 47, 32, 33, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 7, bottom 14, below 35, 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 }, conformers { { x { { 37359, 10, -4 }, { 91463, 10, -4 }, { 2, 10, 0 }, { 31874, 10, -4 }, { 27682, 10, -4 }, { 61317, 10, -4 }, { 58588, 10, -4 }, { 4626, 10, -3 }, { 10731, 10, -3 }, { 97599, 10, -4 }, { 55481, 10, -4 }, { 46019, 10, -4 }, { 55481, 10, -4 }, { 46019, 10, -4 }, { 64476, 10, -4 }, { 52407, 10, -4 }, { 37359, 10, -4 }, { 37359, 10, -4 }, { 72757, 10, -4 }, { 65191, 10, -4 }, { 42629, 10, -4 }, { 59112, 10, -4 }, { 28698, 10, -4 }, { 28698, 10, -4 }, { 81753, 10, -4 }, { 74187, 10, -4 }, { 39556, 10, -4 }, { 82468, 10, -4 }, { 56038, 10, -4 }, { 90033, 10, -4 }, { 29778, 10, -4 }, { 99029, 10, -4 }, { 89319, 10, -4 }, { 106595, 10, -4 }, { 51106, 10, -4 }, { 67517, 10, -4 }, { 37359, 10, -4 }, { 72314, 10, -4 }, { 54447, 10, -4 }, { 64654, 10, -4 }, { 60057, 10, -4 }, { 38473, 10, -4 }, { 65174, 10, -4 }, { 23329, 10, -4 }, { 23329, 10, -4 }, { 7463, 10, -3 }, { 60194, 10, -4 }, { 99472, 10, -4 }, { 83741, 10, -4 }, { 111729, 10, -4 } }, y { { -29441, 10, -4 }, { 16079, 10, -4 }, { 23926, 10, -4 }, { 31608, 10, -4 }, { 12052, 10, -4 }, { -9441, 10, -4 }, { -26994, 10, -4 }, { 27154, 10, -4 }, { -5108, 10, -4 }, { -1945, 10, -3 }, { -1394, 10, -4 }, { -4441, 10, -4 }, { -17488, 10, -4 }, { -14441, 10, -4 }, { 2975, 10, -4 }, { 8122, 10, -4 }, { 559, 10, -4 }, { -19441, 10, -4 }, { -2632, 10, -4 }, { 12949, 10, -4 }, { 10218, 10, -4 }, { 15542, 10, -4 }, { -4441, 10, -4 }, { -14441, 10, -4 }, { 1736, 10, -4 }, { 17317, 10, -4 }, { 19734, 10, -4 }, { 11711, 10, -4 }, { 25058, 10, -4 }, { -387, 10, -3 }, { 2183, 10, -3 }, { 498, 10, -4 }, { -13844, 10, -4 }, { -15082, 10, -4 }, { -21882, 10, -4 }, { -9441, 10, -4 }, { 6759, 10, -4 }, { -8816, 10, -4 }, { -31608, 10, -4 }, { -28272, 10, -4 }, { 16425, 10, -4 }, { 5618, 10, -4 }, { 14243, 10, -4 }, { -1341, 10, -4 }, { -17541, 10, -4 }, { 23501, 10, -4 }, { 29658, 10, -4 }, { 6682, 10, -4 }, { -16552, 10, -4 }, { -18558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 25, 26, 30, 30 }, aid2 { 27, 29, 32, 34, 33, 34, 16, 14, 17, 7, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 24, 28, 28, 32, 33 } } } } } }, 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 { 704, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 3 }, { 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 '00000371E07B81C00000000000000000000000000001600000003C78 8100000000005801F400001D00100000000C88C11E1C3D9096C81000A003346764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00E80000200001000000000040000 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 "(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-yl-phenyl)-3-[2-(t rifluoromethyl)-4-pyridyl]isoindolin-1-amine" }, { 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 "(3S)-7-fluoro-3-[4-fluoro-3-(5-pyrimidinyl)phenyl]-3-[2-(t rifluoromethyl)-4-pyridinyl]-1,2-dihydroisoindol-1-amine" }, { 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 "(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3 -[2-(trifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine" }, { 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 "(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(tr ifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine" }, { 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 "(3S)-7-fluoranyl-3-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-3 -[2-(trifluoromethyl)pyridin-4-yl]-1,2-dihydroisoindol-1-amine" }, { 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 "[(3S)-7-fluoro-3-[4-fluoro-3-(5-pyrimidyl)phenyl]-3-[2-(tr ifluoromethyl)-4-pyridyl]isoindolin-1-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H16F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-1 1-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12,2 2,34H,30H2/t22?,23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MIUHZYLCZOYKMA-WCSIJFPASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "469.13258634" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H16F5N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C(NC2(C3=CC(=C(C=C3)F)C4=CN=CN=C4)C5=CC(=NC=C5)C( F)(F)F)N)C(=C1)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C(N[C@@]2(C3=CC(=C(C=C3)F)C4=CN=CN=C4)C5=CC(=NC=C 5)C(F)(F)F)N)C(=C1)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 { 767, 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 "469.13258634" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }