PC-Compounds ::= { { id { id cid 44256196 }, 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, o, o, 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, 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, h, h, h, h, h }, isotope { { aid 57, value 2 }, { aid 61, value 2 }, { aid 62, value 2 }, { aid 67, value 2 }, { aid 68, value 2 }, { aid 69, value 2 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 38 }, aid2 { 37, 37, 37, 23, 34, 24, 11, 14, 16, 15, 17, 21, 18, 19, 24, 31, 38, 32, 38, 12, 13, 20, 18, 39, 40, 19, 41, 42, 15, 43, 44, 22, 45, 17, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 23, 25, 57, 58, 59, 60, 61, 62, 26, 27, 28, 31, 32, 29, 63, 30, 64, 33, 65, 33, 66, 35, 36, 37, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 22, bottom 14, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 25, bottom 23, below 57, parity counterclockwise, 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 { { 35, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 3634, 10, -3 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 3, 10, 0 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 2768, 10, -3 }, { 55, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5366, 10, -3 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 3634, 10, -3 }, { 45, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 7, 10, 0 }, { 5, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 34219, 10, -4 }, { 30234, 10, -4 }, { 3634, 10, -3 }, { 59766, 10, -4 }, { 55781, 10, -4 }, { 55781, 10, -4 }, { 59766, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 5056, 10, -3 }, { 5903, 10, -3 }, { 5676, 10, -3 }, { 49384, 10, -4 }, { 2458, 10, -3 }, { 2231, 10, -3 }, { 3078, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { 5903, 10, -3 }, { 3097, 10, -3 }, { 5903, 10, -3 }, { 3097, 10, -3 }, { 731, 10, -2 }, { 75369, 10, -4 }, { 64631, 10, -4 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 481, 10, -2 } }, y { { -60981, 10, -4 }, { -70981, 10, -4 }, { -60981, 10, -4 }, { -20981, 10, -4 }, { 45, 10, -1 }, { 9019, 10, -4 }, { -10981, 10, -4 }, { 3634, 10, -3 }, { 6232, 10, -3 }, { 70981, 10, -4 }, { 19019, 10, -4 }, { 2768, 10, -3 }, { 19019, 10, -4 }, { 4019, 10, -4 }, { -5981, 10, -4 }, { 4019, 10, -4 }, { -5981, 10, -4 }, { 3634, 10, -3 }, { 2768, 10, -3 }, { 14019, 10, -4 }, { -20981, 10, -4 }, { -10981, 10, -4 }, { -20981, 10, -4 }, { 45, 10, -1 }, { -30981, 10, -4 }, { 5366, 10, -3 }, { -35981, 10, -4 }, { -35981, 10, -4 }, { -45981, 10, -4 }, { -45981, 10, -4 }, { 5366, 10, -3 }, { 6232, 10, -3 }, { -50981, 10, -4 }, { -29641, 10, -4 }, { 45, 10, -1 }, { 6232, 10, -3 }, { -60981, 10, -4 }, { 70981, 10, -4 }, { 23694, 10, -4 }, { 31665, 10, -4 }, { 16899, 10, -4 }, { 12913, 10, -4 }, { 9845, 10, -4 }, { 2943, 10, -4 }, { -12181, 10, -4 }, { 2943, 10, -4 }, { 9845, 10, -4 }, { -11807, 10, -4 }, { -4904, 10, -4 }, { 3846, 10, -3 }, { 42446, 10, -4 }, { 31665, 10, -4 }, { 23694, 10, -4 }, { 865, 10, -3 }, { 10919, 10, -4 }, { 19389, 10, -4 }, { -25365, 10, -4 }, { -5611, 10, -4 }, { -14081, 10, -4 }, { -1635, 10, -3 }, { -27181, 10, -4 }, { -14781, 10, -4 }, { -32881, 10, -4 }, { -32881, 10, -4 }, { -49081, 10, -4 }, { -49081, 10, -4 }, { -3501, 10, -3 }, { -26541, 10, -4 }, { -32741, 10, -4 }, { 419, 10, -2 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 6852, 10, -3 }, { 6232, 10, -3 }, { 5612, 10, -3 }, { 7635, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 15, 21, 25, 25, 26, 26, 27, 28, 29, 30 }, aid2 { 31, 38, 32, 38, 22, 23, 27, 28, 31, 32, 29, 30, 33, 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 { 773, 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 9 }, { 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 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 '00000371F07BB1800000000000000000000000000000000000003C58 B100000000000001C000001F00000000000CA8E19E16379097081400A803257374008280293500 A009D8213844D88A683AC0D9D19525886CC603D8C96790C0E00E40000000000000008000000000 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 "(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4- [(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]et hyl]piperazin-1-yl]-1-piperidyl]methanone" }, { 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 "(4,6-dimethyl-5-pyrimidinyl)-[4-methyl-4-[(3S)-3-methyl-4- [(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]et hyl]-1-piperazinyl]-1-piperidinyl]methanone" }, { 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 "(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-me thyl-4-[(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluorome thyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone" }, { 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 "(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4- [(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]et hyl]piperazin-1-yl]piperidin-1-yl]methanone" }, { 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 "(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4- [(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]et hyl]piperazin-1-yl]piperidin-1-yl]methanone" }, { 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 "(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4- [(1S)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]et hyl]piperazino]piperidino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)2 2-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(2 5)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24+/m0/s1/i5D3,17D2,24D" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CNPVJJQCETWNEU-IRPTXWIRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "539.33542043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H38F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "539.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C (N=CN=C4C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2H][C@](C1=CC=C(C=C1)C(F)(F)F)(C([2H])([2H])OC([2H])([2H] )[2H])N2CCN(C[C@@H]2C)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C" }, { 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 { 618, 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 "539.33542043" } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 6, covalent-unit 1, tautomers -1 } } }