PC-Compounds ::= { { id { id cid 73205897 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, element { s, f, f, f, o, o, o, o, o, n, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 52, 52 }, aid2 { 47, 48, 44, 44, 44, 30, 41, 31, 46, 48, 49, 100, 51, 18, 21, 23, 22, 24, 28, 25, 26, 31, 38, 45, 39, 45, 46, 50, 51, 51, 53, 53, 101, 102, 19, 20, 27, 25, 54, 55, 26, 56, 57, 22, 58, 59, 29, 60, 24, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 30, 32, 72, 73, 74, 75, 76, 77, 33, 34, 35, 38, 39, 36, 78, 37, 79, 40, 80, 40, 81, 42, 43, 44, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 47, 92, 93, 94, 49, 95, 96, 97, 52, 98, 53, 99 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 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, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 22, above 11, top 21, bottom 29, below 60, parity any, type tetrahedral }, tetrahedral { center 28, above 11, top 30, bottom 32, below 72, parity any, type tetrahedral }, tetrahedral { center 46, above 7, top 15, bottom 47, below 92, parity any, type tetrahedral }, tetrahedral { center 48, above 1, top 7, bottom 49, below 95, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102 }, conformers { { x { { 95021, 10, -4 }, { 65991, 10, -4 }, { 52331, 10, -4 }, { 62331, 10, -4 }, { 1403, 10, -3 }, { 4769, 10, -3 }, { 108111, 10, -4 }, { 106831, 10, -4 }, { 117341, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3269, 10, -3 }, { 3269, 10, -3 }, { 1769, 10, -3 }, { 100021, 10, -4 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 2269, 10, -3 }, { 3269, 10, -3 }, { 1769, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 3769, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 3769, 10, -3 }, { 3135, 10, -3 }, { 3269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3769, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 4769, 10, -3 }, { 1769, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 100021, 10, -4 }, { 91931, 10, -4 }, { 105021, 10, -4 }, { 110899, 10, -4 }, { 9136, 10, -3 }, { 108681, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 38516, 10, -4 }, { 31613, 10, -4 }, { 1294, 10, -3 }, { 1294, 10, -3 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 1403, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 42439, 10, -4 }, { 42439, 10, -4 }, { 16864, 10, -4 }, { 23766, 10, -4 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 1732, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 5404, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 4769, 10, -3 }, { 5389, 10, -3 }, { 4769, 10, -3 }, { 23059, 10, -4 }, { 1459, 10, -3 }, { 1232, 10, -3 }, { 1959, 10, -3 }, { 105545, 10, -4 }, { 88831, 10, -4 }, { 86267, 10, -4 }, { 111144, 10, -4 }, { 116039, 10, -4 }, { 115205, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 110476, 10, -4 }, { 94651, 10, -4 }, { 10539, 10, -3 } }, y { { 44872, 10, -4 }, { 122331, 10, -4 }, { 125991, 10, -4 }, { 108671, 10, -4 }, { 112331, 10, -4 }, { 3135, 10, -3 }, { 54383, 10, -4 }, { 27646, 10, -4 }, { 7026, 10, -3 }, { 67331, 10, -4 }, { 87331, 10, -4 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 7026, 10, -3 }, { 8526, 10, -3 }, { 100261, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 72331, 10, -4 }, { 82331, 10, -4 }, { 72331, 10, -4 }, { 82331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 62331, 10, -4 }, { 97331, 10, -4 }, { 87331, 10, -4 }, { 102331, 10, -4 }, { 3135, 10, -3 }, { 102331, 10, -4 }, { 2269, 10, -3 }, { 112331, 10, -4 }, { 97331, 10, -4 }, { 117331, 10, -4 }, { 102331, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 112331, 10, -4 }, { 117331, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 117331, 10, -4 }, { 5369, 10, -4 }, { 6026, 10, -3 }, { 54383, 10, -4 }, { 44872, 10, -4 }, { 36782, 10, -4 }, { 7526, 10, -3 }, { 7526, 10, -3 }, { 8526, 10, -3 }, { 9026, 10, -3 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 73408, 10, -4 }, { 66505, 10, -4 }, { 88531, 10, -4 }, { 66505, 10, -4 }, { 73408, 10, -4 }, { 81254, 10, -4 }, { 88157, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 677, 10, -2 }, { 65431, 10, -4 }, { 56962, 10, -4 }, { 94231, 10, -4 }, { 927, 10, -2 }, { 90431, 10, -4 }, { 81962, 10, -4 }, { 103407, 10, -4 }, { 96505, 10, -4 }, { 115431, 10, -4 }, { 91131, 10, -4 }, { 123531, 10, -4 }, { 99231, 10, -4 }, { 1227, 10, -2 }, { 120431, 10, -4 }, { 111962, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 3445, 10, -3 }, { 3672, 10, -3 }, { 2825, 10, -3 }, { 0, 10, 0 }, { 63075, 10, -4 }, { 59752, 10, -4 }, { 51861, 10, -4 }, { 45842, 10, -4 }, { 33315, 10, -4 }, { 41242, 10, -4 }, { 7216, 10, -3 }, { 8836, 10, -3 }, { 22631, 10, -4 }, { 103361, 10, -4 }, { 103361, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 15, 15, 16, 16, 22, 28, 32, 32, 33, 33, 34, 35, 36, 37, 46, 48, 50, 52 }, aid2 { 38, 45, 39, 45, 50, 51, 51, 53, 29, 30, 34, 35, 38, 39, 36, 37, 40, 40, 15, 49, 52, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 11, 10, 2 } }, { 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 13 }, { 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 8 }, { 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 '00000371F07FF9804000000000000000000000000001200000003C58 B102000000000001C000001F04100800000CA8E5DE16B79097481608A803277774008280293502 B009D8213844D88B783AC0D9D19F25886CD603FBC96790C0E00E40000000000000008000000000 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-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin -2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phe nyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-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-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimi dinone;(4,6-dimethyl-5-pyrimidinyl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phe nyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-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-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin -2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phe nyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin -2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phe nyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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-azanyl-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidi n-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)ph enyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-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-amino-1-(2-methylol-1,3-oxathiolan-5-yl)pyrimidin-2-one; (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]eth yl]-3-methyl-piperazino]-4-methyl-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.C8H11N3O3S/c1-19-16-35(14-15-36(19)2 4(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32 -18-33-21(25)3;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h6-9,18-19,24H,10-17H2, 1-5H3;1-2,6-7,12H,3-4H2,(H2,9,10,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQYHMCCFPJGACA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "762.34987235" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H49F3N8O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "762.9" }, { 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.C1C(OC(S1)CO)N2C=CC(=NC2=O)N" }, { urn { label "SMILES", name "Isomeric", 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.C1C(OC(S1)CO)N2C=CC(=NC2=O)N" }, { 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 { 175, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "762.34987235" } }, count { heavy-atom 53, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }