PC-Compounds ::= { { id { id cid 51358939 }, 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 }, element { f, f, f, o, o, o, o, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 38, 39 }, aid2 { 39, 39, 39, 23, 37, 38, 40, 69, 40, 14, 15, 18, 16, 17, 21, 19, 23, 24, 20, 22, 50, 18, 29, 22, 29, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 19, 22, 23, 25, 49, 26, 27, 28, 51, 52, 53, 54, 55, 30, 56, 31, 57, 32, 33, 58, 34, 59, 34, 60, 35, 61, 36, 62, 63, 37, 64, 37, 65, 66, 67, 68, 40 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 11, top 23, bottom 25, below 49, 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 }, conformers { { x { { 2841, 10, -3 }, { 2475, 10, -3 }, { 3841, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5073, 10, -3 }, { 4207, 10, -3 }, { 66155, 10, -4 }, { 65923, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 75331, 10, -4 }, { 6627, 10, -3 }, { 57437, 10, -4 }, { 74756, 10, -4 }, { 57322, 10, -4 }, { 74641, 10, -4 }, { 6627, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65808, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 7441, 10, -3 }, { 5709, 10, -3 }, { 4001, 10, -3 }, { 75331, 10, -4 }, { 74294, 10, -4 }, { 56975, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 65576, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 3341, 10, -3 }, { 4207, 10, -3 }, { 55384, 10, -4 }, { 51319, 10, -4 }, { 80849, 10, -4 }, { 76944, 10, -4 }, { 51229, 10, -4 }, { 55134, 10, -4 }, { 76694, 10, -4 }, { 80759, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 3445, 10, -3 }, { 25981, 10, -4 }, { 2825, 10, -3 }, { 79814, 10, -4 }, { 51757, 10, -4 }, { 80688, 10, -4 }, { 79627, 10, -4 }, { 5157, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 65505, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 561, 10, -2 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 110299, 10, -4 }, { 80299, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 99953, 10, -4 }, { 79955, 10, -4 }, { 110299, 10, -4 }, { 130299, 10, -4 }, { 115091, 10, -4 }, { 130646, 10, -4 }, { 95054, 10, -4 }, { 94854, 10, -4 }, { 85054, 10, -4 }, { 84854, 10, -4 }, { 109953, 10, -4 }, { 115299, 10, -4 }, { 125299, 10, -4 }, { 69955, 10, -4 }, { 125299, 10, -4 }, { 115299, 10, -4 }, { 100299, 10, -4 }, { 130299, 10, -4 }, { 64856, 10, -4 }, { 65056, 10, -4 }, { 95299, 10, -4 }, { 125507, 10, -4 }, { 54856, 10, -4 }, { 55056, 10, -4 }, { 85299, 10, -4 }, { 100299, 10, -4 }, { 49957, 10, -4 }, { 80299, 10, -4 }, { 95299, 10, -4 }, { 85299, 10, -4 }, { 85299, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 100904, 10, -4 }, { 94048, 10, -4 }, { 93706, 10, -4 }, { 100655, 10, -4 }, { 86202, 10, -4 }, { 79253, 10, -4 }, { 79004, 10, -4 }, { 8586, 10, -3 }, { 131499, 10, -4 }, { 136499, 10, -4 }, { 94473, 10, -4 }, { 101376, 10, -4 }, { 135669, 10, -4 }, { 133399, 10, -4 }, { 12493, 10, -3 }, { 67893, 10, -4 }, { 68218, 10, -4 }, { 128628, 10, -4 }, { 51694, 10, -4 }, { 52019, 10, -4 }, { 82199, 10, -4 }, { 106499, 10, -4 }, { 43757, 10, -4 }, { 74099, 10, -4 }, { 98399, 10, -4 }, { 90669, 10, -4 }, { 88399, 10, -4 }, { 7993, 10, -3 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 18, 19, 20, 21, 21, 26, 27, 28, 28, 30, 31, 32, 33, 35, 36 }, aid2 { 18, 29, 22, 29, 19, 22, 25, 26, 27, 30, 31, 32, 33, 34, 34, 35, 36, 37, 37 } } } } } }, 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 { 726, 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 12 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB9800000000000000000000000000000000000003C78 B1020000000000B1D000001F00100800000C2CC19A1637FE97C81600A80227F37C008288293132 A009D8A1AE7C988C6E22C4F9FB9434286CD613C8E82790D0020E20000000000000004000000000 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 "5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin- 1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { 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 "5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenyl-1-piperaz inyl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { 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 "5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin- 1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { 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 "5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin- 1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { 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 "5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin- 1-yl)-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "7-methyl-5-p-anisyl-4-(4-phenylpiperazino)-7,8-dihydropter idin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N6O2.C2HF3O2/c1-18-25(32)31(16-19-8-10-21(3 3-2)11-9-19)22-23(28-18)26-17-27-24(22)30-14-12-29(13-15-30)20-6-4-3-5-7-20;3- 2(4,5)1(6)7/h3-11,17-18H,12-16H2,1-2H3,(H,26,27,28);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOHWEGRIXHZQCP-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 "558.22023791" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29F3N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C= C5)OC.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C= C5)OC.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 111, 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 "558.22023791" } }, count { heavy-atom 40, 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 2, tautomers -1 } } }