PC-Compounds ::= { { id { id cid 24891886 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 42, 43, 43, 43, 44 }, aid2 { 44, 44, 44, 21, 45, 78, 45, 13, 14, 17, 15, 16, 23, 18, 21, 24, 19, 20, 55, 17, 27, 20, 27, 15, 46, 47, 16, 48, 49, 50, 51, 52, 53, 18, 20, 21, 22, 54, 25, 56, 57, 28, 29, 26, 58, 59, 32, 33, 30, 31, 60, 34, 61, 35, 62, 37, 63, 38, 64, 40, 65, 41, 66, 36, 67, 36, 68, 69, 39, 70, 39, 71, 43, 42, 72, 42, 73, 74, 75, 76, 77, 45 }, order { 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, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 21, bottom 22, below 54, 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 }, conformers { { x { { 95934, 10, -4 }, { 92274, 10, -4 }, { 105934, 10, -4 }, { 2269, 10, -3 }, { 118255, 10, -4 }, { 109595, 10, -4 }, { 57494, 10, -4 }, { 57263, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 66671, 10, -4 }, { 5761, 10, -3 }, { 48777, 10, -4 }, { 66096, 10, -4 }, { 48661, 10, -4 }, { 65981, 10, -4 }, { 5761, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 57148, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 66671, 10, -4 }, { 4843, 10, -3 }, { 65749, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 48314, 10, -4 }, { 65634, 10, -4 }, { 56916, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 100934, 10, -4 }, { 109595, 10, -4 }, { 46724, 10, -4 }, { 42659, 10, -4 }, { 72189, 10, -4 }, { 68284, 10, -4 }, { 42568, 10, -4 }, { 46474, 10, -4 }, { 68034, 10, -4 }, { 72098, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 72028, 10, -4 }, { 43097, 10, -4 }, { 71154, 10, -4 }, { 2269, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 42909, 10, -4 }, { 70967, 10, -4 }, { 56845, 10, -4 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 123624, 10, -4 } }, y { { 66862, 10, -4 }, { 53201, 10, -4 }, { 49541, 10, -4 }, { 66542, 10, -4 }, { 58201, 10, -4 }, { 73201, 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 }, { 86542, 10, -4 }, { 26198, 10, -4 }, { 56542, 10, -4 }, { 96542, 10, -4 }, { 51542, 10, -4 }, { 8175, 10, -3 }, { 21299, 10, -4 }, { 21098, 10, -4 }, { 56542, 10, -4 }, { 41542, 10, -4 }, { 101542, 10, -4 }, { 101542, 10, -4 }, { 11299, 10, -4 }, { 11099, 10, -4 }, { 62, 10, -2 }, { 51542, 10, -4 }, { 36542, 10, -4 }, { 41542, 10, -4 }, { 111542, 10, -4 }, { 111542, 10, -4 }, { 116542, 10, -4 }, { 36542, 10, -4 }, { 58201, 10, -4 }, { 63201, 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 }, { 84871, 10, -4 }, { 24461, 10, -4 }, { 24136, 10, -4 }, { 62742, 10, -4 }, { 38442, 10, -4 }, { 98442, 10, -4 }, { 98442, 10, -4 }, { 8262, 10, -4 }, { 7937, 10, -4 }, { 0, 10, 0 }, { 54642, 10, -4 }, { 30342, 10, -4 }, { 114642, 10, -4 }, { 114642, 10, -4 }, { 122742, 10, -4 }, { 41912, 10, -4 }, { 33442, 10, -4 }, { 31173, 10, -4 }, { 61301, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 17, 18, 19, 23, 23, 25, 25, 26, 26, 28, 29, 30, 31, 32, 33, 34, 35, 37, 38, 40, 41 }, aid2 { 17, 27, 20, 27, 18, 20, 22, 28, 29, 32, 33, 30, 31, 34, 35, 37, 38, 40, 41, 36, 36, 39, 39, 42, 42 } } } } } }, 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 { 835, 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 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 '00000371F07FB1800000000000000000000000000000000000003C78 F1020000000000B1D400001F00100800000C28C19A1437F897C81200A80227F37C008280293112 A009D8A1A87498886832C0D9F1942408689602C8C8271888808E40000000000000008000000000 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 "7-benzyl-4-(4-phenylpiperazin-1-yl)-5-(p-tolylmethyl)-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-methylphenyl)methyl]-7-(phenylmethyl)-4-(4-phenyl-1- piperazinyl)-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 "7-benzyl-5-[(4-methylphenyl)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 "7-benzyl-5-[(4-methylphenyl)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-methylphenyl)methyl]-7-(phenylmethyl)-4-(4-phenylpip erazin-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-benzyl-5-(4-methylbenzyl)-4-(4-phenylpiperazino)-7,8-dih ydropteridin-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/C31H32N6O.C2HF3O2/c1-23-12-14-25(15-13-23)21-37-2 8-29(34-27(31(37)38)20-24-8-4-2-5-9-24)32-22-33-30(28)36-18-16-35(17-19-36)26- 10-6-3-7-11-26;3-2(4,5)1(6)7/h2-15,22,27H,16-21H2,1H3,(H,32,33,34);(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 "FKQUVGQYHLIDAX-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 "618.25662342" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H33F3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "618.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C(=O)C(NC3=C2C(=NC=N3)N4CCN(CC4)C5=CC=CC= C5)CC6=CC=CC=C6.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 "CC1=CC=C(C=C1)CN2C(=O)C(NC3=C2C(=NC=N3)N4CCN(CC4)C5=CC=CC= C5)CC6=CC=CC=C6.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 "618.25662342" } }, count { heavy-atom 45, 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 } } }