PC-Compounds ::= { { id { id cid 24892599 }, 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 }, element { br, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 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, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 39 }, aid2 { 38, 39, 39, 39, 22, 40, 68, 40, 14, 15, 18, 16, 17, 23, 19, 22, 25, 20, 21, 50, 18, 30, 21, 30, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 19, 21, 22, 24, 49, 28, 29, 27, 51, 52, 26, 53, 54, 33, 34, 55, 56, 57, 31, 58, 32, 59, 60, 35, 61, 35, 62, 36, 63, 37, 64, 65, 38, 66, 38, 67, 40 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 11, top 22, bottom 24, 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 }, conformers { { x { { 51447, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 68768, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 103572, 10, -4 }, { 103341, 10, -4 }, { 86088, 10, -4 }, { 86088, 10, -4 }, { 112748, 10, -4 }, { 103688, 10, -4 }, { 94854, 10, -4 }, { 112174, 10, -4 }, { 94739, 10, -4 }, { 112058, 10, -4 }, { 103688, 10, -4 }, { 94748, 10, -4 }, { 77428, 10, -4 }, { 94748, 10, -4 }, { 77428, 10, -4 }, { 103225, 10, -4 }, { 68768, 10, -4 }, { 86088, 10, -4 }, { 77428, 10, -4 }, { 68768, 10, -4 }, { 111827, 10, -4 }, { 94508, 10, -4 }, { 112748, 10, -4 }, { 111711, 10, -4 }, { 94392, 10, -4 }, { 77428, 10, -4 }, { 68768, 10, -4 }, { 102994, 10, -4 }, { 68768, 10, -4 }, { 60107, 10, -4 }, { 60107, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 92802, 10, -4 }, { 88737, 10, -4 }, { 118267, 10, -4 }, { 114362, 10, -4 }, { 88646, 10, -4 }, { 92551, 10, -4 }, { 114111, 10, -4 }, { 118176, 10, -4 }, { 77428, 10, -4 }, { 86088, 10, -4 }, { 62662, 10, -4 }, { 66647, 10, -4 }, { 88208, 10, -4 }, { 92194, 10, -4 }, { 74968, 10, -4 }, { 68768, 10, -4 }, { 62568, 10, -4 }, { 117232, 10, -4 }, { 89174, 10, -4 }, { 118106, 10, -4 }, { 117044, 10, -4 }, { 88987, 10, -4 }, { 82797, 10, -4 }, { 68768, 10, -4 }, { 102922, 10, -4 }, { 68768, 10, -4 }, { 54738, 10, -4 }, { 3135, 10, -3 } }, y { { 36542, 10, -4 }, { 43201, 10, -4 }, { 56861, 10, -4 }, { 39541, 10, -4 }, { 66542, 10, -4 }, { 48201, 10, -4 }, { 63201, 10, -4 }, { 56196, 10, -4 }, { 36198, 10, -4 }, { 66542, 10, -4 }, { 86542, 10, -4 }, { 71334, 10, -4 }, { 86889, 10, -4 }, { 51297, 10, -4 }, { 51096, 10, -4 }, { 41297, 10, -4 }, { 41097, 10, -4 }, { 66196, 10, -4 }, { 71542, 10, -4 }, { 81542, 10, -4 }, { 81542, 10, -4 }, { 71542, 10, -4 }, { 26198, 10, -4 }, { 86542, 10, -4 }, { 56542, 10, -4 }, { 51542, 10, -4 }, { 96542, 10, -4 }, { 21098, 10, -4 }, { 21299, 10, -4 }, { 8175, 10, -3 }, { 11099, 10, -4 }, { 11299, 10, -4 }, { 41542, 10, -4 }, { 56542, 10, -4 }, { 62, 10, -2 }, { 36542, 10, -4 }, { 51542, 10, -4 }, { 41542, 10, -4 }, { 48201, 10, -4 }, { 53201, 10, -4 }, { 57147, 10, -4 }, { 50291, 10, -4 }, { 49949, 10, -4 }, { 56898, 10, -4 }, { 42444, 10, -4 }, { 35496, 10, -4 }, { 35247, 10, -4 }, { 42103, 10, -4 }, { 87742, 10, -4 }, { 92742, 10, -4 }, { 87619, 10, -4 }, { 80716, 10, -4 }, { 50716, 10, -4 }, { 57619, 10, -4 }, { 96542, 10, -4 }, { 102742, 10, -4 }, { 96542, 10, -4 }, { 24136, 10, -4 }, { 24461, 10, -4 }, { 84871, 10, -4 }, { 7937, 10, -4 }, { 8262, 10, -4 }, { 38442, 10, -4 }, { 62742, 10, -4 }, { 0, 10, 0 }, { 30342, 10, -4 }, { 54642, 10, -4 }, { 51301, 10, -4 } }, 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, 23, 23, 26, 26, 28, 29, 31, 32, 33, 34, 36, 37 }, aid2 { 18, 30, 21, 30, 19, 21, 24, 28, 29, 33, 34, 31, 32, 35, 35, 36, 37, 38, 38 } } } } } }, 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 { 728, 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 11 }, { 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 '00000371E07BB1800010000000000000000000000000000000003C78 B1020000000000B1D000001F0050080001AC28C19A1437F897C81200A80227F37C008280293112 A409D8A1A874B8886832C0D9F1942408689602C8CA371080000E02000000000000000400000000 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-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-y l)-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-bromophenyl)methyl]-7-ethyl-4-(4-phenyl-1-piperaziny l)-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-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-y l)-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-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-y l)-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-bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-y l)-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 "5-(4-bromobenzyl)-7-ethyl-4-(4-phenylpiperazino)-7,8-dihyd ropteridin-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/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-1 9(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3 -2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(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 "AOVJDERMOLTKBC-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 "620.13584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28BrF3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "621.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C =C5)Br.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 "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C =C5)Br.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 { 102, 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 "620.13584" } }, 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 } } }