PC-Compounds ::= { { id { id cid 44256231 }, 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 61, value 2 }, { aid 62, 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 23, bottom 25, below 57, 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 }, conformers { { x { { 74641, 10, -4 }, { 88301, 10, -4 }, { 84641, 10, -4 }, { 2768, 10, -3 }, { 2, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 3634, 10, -3 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 5366, 10, -3 }, { 3, 10, 0 }, { 45, 10, -1 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 2768, 10, -3 }, { 3634, 10, -3 }, { 3, 10, 0 }, { 5366, 10, -3 }, { 35, 10, -1 }, { 6232, 10, -3 }, { 5366, 10, -3 }, { 70981, 10, -4 }, { 6232, 10, -3 }, { 3, 10, 0 }, { 45, 10, -1 }, { 70981, 10, -4 }, { 2768, 10, -3 }, { 2, 10, 0 }, { 5, 10, 0 }, { 79641, 10, -4 }, { 45, 10, -1 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { 34219, 10, -4 }, { 30234, 10, -4 }, { 3634, 10, -3 }, { 59766, 10, -4 }, { 55781, 10, -4 }, { 55781, 10, -4 }, { 59766, 10, -4 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 5056, 10, -3 }, { 5903, 10, -3 }, { 5676, 10, -3 }, { 39631, 10, -4 }, { 2458, 10, -3 }, { 2231, 10, -3 }, { 3078, 10, -3 }, { 3944, 10, -3 }, { 3324, 10, -3 }, { 6232, 10, -3 }, { 48291, 10, -4 }, { 7635, 10, -3 }, { 6232, 10, -3 }, { 21479, 10, -4 }, { 2768, 10, -3 }, { 3388, 10, -3 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 481, 10, -2 } }, y { { -60311, 10, -4 }, { -56651, 10, -4 }, { -4299, 10, -3 }, { -41651, 10, -4 }, { 3433, 10, -3 }, { -1651, 10, -4 }, { -21651, 10, -4 }, { 2567, 10, -3 }, { 60311, 10, -4 }, { 51651, 10, -4 }, { 8349, 10, -4 }, { 8349, 10, -4 }, { 1701, 10, -3 }, { -6651, 10, -4 }, { -16651, 10, -4 }, { -6651, 10, -4 }, { -16651, 10, -4 }, { 1701, 10, -3 }, { 2567, 10, -3 }, { 3349, 10, -4 }, { -31651, 10, -4 }, { -21651, 10, -4 }, { -36651, 10, -4 }, { 3433, 10, -3 }, { -36651, 10, -4 }, { 4299, 10, -3 }, { -31651, 10, -4 }, { -46651, 10, -4 }, { -36651, 10, -4 }, { -51651, 10, -4 }, { 51651, 10, -4 }, { 4299, 10, -3 }, { -46651, 10, -4 }, { -51651, 10, -4 }, { 51651, 10, -4 }, { 3433, 10, -3 }, { -51651, 10, -4 }, { 60311, 10, -4 }, { 6229, 10, -4 }, { 2244, 10, -4 }, { 13024, 10, -4 }, { 20995, 10, -4 }, { -825, 10, -4 }, { -7727, 10, -4 }, { -22851, 10, -4 }, { -7727, 10, -4 }, { -825, 10, -4 }, { -22477, 10, -4 }, { -15574, 10, -4 }, { 20995, 10, -4 }, { 13024, 10, -4 }, { 2779, 10, -3 }, { 31776, 10, -4 }, { -202, 10, -3 }, { 249, 10, -4 }, { 8719, 10, -4 }, { -28551, 10, -4 }, { -16281, 10, -4 }, { -24751, 10, -4 }, { -2702, 10, -3 }, { -4202, 10, -3 }, { -31281, 10, -4 }, { -25451, 10, -4 }, { -49751, 10, -4 }, { -33551, 10, -4 }, { -57851, 10, -4 }, { -51651, 10, -4 }, { -57851, 10, -4 }, { -51651, 10, -4 }, { 57851, 10, -4 }, { 51651, 10, -4 }, { 45451, 10, -4 }, { 3123, 10, -3 }, { 28961, 10, -4 }, { 3743, 10, -3 }, { 6568, 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 "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 773, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB1800000000000000000000000000000000000003C58 B100000000000001C000001F00000000000CA8E19E16379097081400A803257374008280293500 A009D8213844D88A683AC0D9D19525886CC603D8C96790C0E00E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1-[4-(trifluorom ethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]-(4,6-dimeth ylpyrimidin-5-yl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1-[4-(trifluorom ethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]-(4,6-dimet hyl-5-pyrimidinyl)methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1- [4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1- yl]-(4,6-dimethylpyrimidin-5-yl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1-[4-(trifluorom ethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimet hylpyrimidin-5-yl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1-[4-(trifluorom ethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]-(4,6-dim ethylpyrimidin-5-yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[(3S)-4-[(1R)-2,2-dideuterio-2-methoxy-1-[4-(trifluorom ethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]-(4,6-dimethylpyr imidin-5-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, 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/i17D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CNPVJJQCETWNEU-UGVITIDTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "535.31031345" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 "535.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, 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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H]C([2H])([C@@H](C1=CC=C(C=C1)C(F)(F)F)N2CCN(C[C@@H]2C)C 3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "535.31031345" } }, 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 2, covalent-unit 1, tautomers -1 } } }