PC-Compounds ::= { { id { id cid 51358932 }, 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 }, 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, 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 } }, 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, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 44 }, aid2 { 43, 44, 44, 44, 22, 45, 75, 45, 14, 15, 18, 16, 17, 24, 19, 22, 25, 20, 21, 55, 18, 28, 21, 28, 16, 46, 47, 17, 48, 49, 50, 51, 52, 53, 19, 21, 22, 23, 54, 26, 56, 57, 29, 30, 27, 58, 59, 31, 32, 35, 36, 60, 33, 61, 34, 62, 38, 63, 39, 64, 37, 65, 37, 66, 40, 67, 41, 68, 69, 42, 70, 42, 71, 43, 72, 43, 73, 74, 45 }, 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, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 11, top 22, bottom 23, 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 }, conformers { { x { { 51435, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 68756, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 10356, 10, -3 }, { 103329, 10, -4 }, { 86076, 10, -4 }, { 86076, 10, -4 }, { 112736, 10, -4 }, { 103676, 10, -4 }, { 94843, 10, -4 }, { 112162, 10, -4 }, { 94727, 10, -4 }, { 112046, 10, -4 }, { 103676, 10, -4 }, { 94736, 10, -4 }, { 77416, 10, -4 }, { 94736, 10, -4 }, { 77416, 10, -4 }, { 68756, 10, -4 }, { 103213, 10, -4 }, { 86076, 10, -4 }, { 68756, 10, -4 }, { 77416, 10, -4 }, { 112736, 10, -4 }, { 94496, 10, -4 }, { 111815, 10, -4 }, { 60095, 10, -4 }, { 77416, 10, -4 }, { 9438, 10, -3 }, { 111699, 10, -4 }, { 77416, 10, -4 }, { 68756, 10, -4 }, { 102982, 10, -4 }, { 60095, 10, -4 }, { 77416, 10, -4 }, { 68756, 10, -4 }, { 60095, 10, -4 }, { 68756, 10, -4 }, { 60095, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 9279, 10, -3 }, { 88725, 10, -4 }, { 118255, 10, -4 }, { 11435, 10, -3 }, { 88634, 10, -4 }, { 92539, 10, -4 }, { 114099, 10, -4 }, { 118164, 10, -4 }, { 77416, 10, -4 }, { 86076, 10, -4 }, { 6265, 10, -3 }, { 66635, 10, -4 }, { 88197, 10, -4 }, { 92182, 10, -4 }, { 118094, 10, -4 }, { 89163, 10, -4 }, { 11722, 10, -3 }, { 54726, 10, -4 }, { 82785, 10, -4 }, { 88975, 10, -4 }, { 117033, 10, -4 }, { 82785, 10, -4 }, { 68756, 10, -4 }, { 10291, 10, -3 }, { 54726, 10, -4 }, { 82785, 10, -4 }, { 68756, 10, -4 }, { 54726, 10, -4 }, { 68756, 10, -4 }, { 3135, 10, -3 } }, y { { 36542, 10, -4 }, { 53201, 10, -4 }, { 66862, 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 }, { 101542, 10, -4 }, { 101542, 10, -4 }, { 11299, 10, -4 }, { 11099, 10, -4 }, { 41542, 10, -4 }, { 56542, 10, -4 }, { 62, 10, -2 }, { 111542, 10, -4 }, { 111542, 10, -4 }, { 36542, 10, -4 }, { 51542, 10, -4 }, { 116542, 10, -4 }, { 41542, 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 }, { 98442, 10, -4 }, { 98442, 10, -4 }, { 8262, 10, -4 }, { 7937, 10, -4 }, { 38442, 10, -4 }, { 62742, 10, -4 }, { 0, 10, 0 }, { 114642, 10, -4 }, { 114642, 10, -4 }, { 30342, 10, -4 }, { 54642, 10, -4 }, { 122742, 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 { 12, 12, 13, 13, 18, 19, 20, 24, 24, 26, 26, 27, 27, 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 40, 41 }, aid2 { 18, 28, 21, 28, 19, 21, 23, 29, 30, 31, 32, 35, 36, 33, 34, 38, 39, 37, 37, 40, 41, 42, 42, 43, 43 } } } } } }, 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 { 841, 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 '00000371E07FB1800010000000000000000000000000000000003C78 F1020000000000B1D400001F0050080001AC28C19A1435F897C81200A80227F37C008280293112 A409D8A1A874B8886832C0D9F1942408689602C8CA371888808E02000000000000000400000000 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-5-[(4-bromophenyl)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-bromophenyl)methyl]-7-(phenylmethyl)-4-(4-phenyl-1-p iperazinyl)-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-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-7-(phenylmethyl)-4-(4-phenylpipe razin-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-bromobenzyl)-4-(4-phenylpiperazino)-7,8-dihy dropteridin-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/C30H29BrN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-3 7-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36) 25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(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 "VPKDJPDXCGSRNJ-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 "682.15149" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H30BrF3N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "683.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3N(C(=O)C(N4)CC5=CC=CC=C5) CC6=CC=C(C=C6)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 "C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3N(C(=O)C(N4)CC5=CC=CC=C5) CC6=CC=C(C=C6)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 "682.15149" } }, 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 } } }