PC-Compounds ::= { { id { id cid 24891884 }, 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 }, element { f, f, f, o, o, o, 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, 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, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38 }, aid2 { 38, 38, 38, 22, 39, 67, 39, 14, 15, 18, 16, 17, 23, 19, 22, 24, 20, 21, 51, 18, 27, 21, 27, 23, 32, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 19, 21, 22, 25, 48, 28, 26, 49, 50, 52, 53, 54, 29, 30, 55, 31, 56, 33, 57, 34, 58, 35, 59, 35, 60, 36, 61, 36, 62, 63, 37, 64, 65, 66, 39 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 10, top 22, bottom 25, below 48, 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 }, conformers { { x { { 95949, 10, -4 }, { 92288, 10, -4 }, { 105949, 10, -4 }, { 2269, 10, -3 }, { 118269, 10, -4 }, { 109609, 10, -4 }, { 57494, 10, -4 }, { 57263, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 66671, 10, -4 }, { 5761, 10, -3 }, { 65749, 10, -4 }, { 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 }, { 57148, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 66671, 10, -4 }, { 4843, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 48314, 10, -4 }, { 65634, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 56916, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 100949, 10, -4 }, { 109609, 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 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 4001, 10, -3 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 72028, 10, -4 }, { 43097, 10, -4 }, { 2269, 10, -3 }, { 3672, 10, -3 }, { 42909, 10, -4 }, { 70967, 10, -4 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 56845, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 123638, 10, -4 } }, y { { 51861, 10, -4 }, { 38201, 10, -4 }, { 34541, 10, -4 }, { 66542, 10, -4 }, { 43201, 10, -4 }, { 58201, 10, -4 }, { 56196, 10, -4 }, { 36198, 10, -4 }, { 66542, 10, -4 }, { 86542, 10, -4 }, { 71334, 10, -4 }, { 86889, 10, -4 }, { 21098, 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 }, { 56542, 10, -4 }, { 86542, 10, -4 }, { 51542, 10, -4 }, { 8175, 10, -3 }, { 21299, 10, -4 }, { 56542, 10, -4 }, { 41542, 10, -4 }, { 11299, 10, -4 }, { 11099, 10, -4 }, { 51542, 10, -4 }, { 36542, 10, -4 }, { 62, 10, -2 }, { 41542, 10, -4 }, { 36542, 10, -4 }, { 43201, 10, -4 }, { 48201, 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 }, { 50716, 10, -4 }, { 57619, 10, -4 }, { 92742, 10, -4 }, { 91912, 10, -4 }, { 89642, 10, -4 }, { 81173, 10, -4 }, { 84871, 10, -4 }, { 24461, 10, -4 }, { 62742, 10, -4 }, { 38442, 10, -4 }, { 8262, 10, -4 }, { 7937, 10, -4 }, { 54642, 10, -4 }, { 30342, 10, -4 }, { 0, 10, 0 }, { 41912, 10, -4 }, { 33442, 10, -4 }, { 31173, 10, -4 }, { 46301, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 18, 19, 20, 23, 26, 26, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 18, 27, 21, 27, 23, 32, 19, 21, 25, 28, 29, 30, 31, 33, 34, 35, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 715, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1800000000000000000000000000000000000003C58 B1620000000000B1F000001F00100800000C28C19A143FF897C81200A80237F77C008280293112 A009D8A1B874988868E2C0D9F1942408689602C8C8271080000E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-(p-tolylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl] -7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-[(4-methylphenyl)methyl]-4-[4-(2-pyridinyl)-1-p iperazinyl]-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiper azin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiper azin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiper azin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-methyl-5-(4-methylbenzyl)-4-[4-(2-pyridyl)piperazino]-7, 8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H27N7O.C2HF3O2/c1-17-6-8-19(9-7-17)15-31-21-22 (28-18(2)24(31)32)26-16-27-23(21)30-13-11-29(12-14-30)20-5-3-4-10-25-20;3-2(4, 5)1(6)7/h3-10,16,18H,11-15H2,1-2H3,(H,26,27,28);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CLQSRYOVJFDYMO-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 "543.22057227" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H28F3N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "543.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C= C5)C.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C= C5)C.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 115, 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 "543.22057227" } }, count { heavy-atom 39, 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 } } }