PC-Compounds ::= { { id { id cid 53313056 }, 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 }, element { f, f, f, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 25, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39, 39, 40 }, aid2 { 40, 40, 40, 37, 41, 76, 41, 15, 21, 22, 16, 23, 52, 23, 24, 23, 26, 24, 27, 28, 25, 28, 26, 31, 61, 36, 37, 72, 17, 18, 42, 19, 20, 43, 19, 44, 45, 20, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 25, 26, 29, 30, 59, 60, 62, 63, 64, 65, 66, 67, 32, 33, 34, 68, 35, 69, 36, 70, 36, 71, 38, 39, 73, 74, 75, 41 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 109401, 10, -4 }, { 10574, 10, -3 }, { 119401, 10, -4 }, { 2269, 10, -3 }, { 131721, 10, -4 }, { 123061, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 66793, 10, -4 }, { 66793, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 699, 10, -2 }, { 72629, 10, -4 }, { 79685, 10, -4 }, { 63221, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 114401, 10, -4 }, { 123061, 10, -4 }, { 3672, 10, -3 }, { 3672, 10, -3 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 25981, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 3691, 10, -3 }, { 4538, 10, -3 }, { 4311, 10, -3 }, { 63833, 10, -4 }, { 78829, 10, -4 }, { 5404, 10, -3 }, { 78406, 10, -4 }, { 85752, 10, -4 }, { 80963, 10, -4 }, { 58607, 10, -4 }, { 59081, 10, -4 }, { 67836, 10, -4 }, { 3135, 10, -3 }, { 4538, 10, -3 }, { 1732, 10, -3 }, { 3135, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 137091, 10, -4 } }, y { { 69725, 10, -4 }, { 56065, 10, -4 }, { 52404, 10, -4 }, { 115369, 10, -4 }, { 61065, 10, -4 }, { 76065, 10, -4 }, { 10369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 65369, 10, -4 }, { 52322, 10, -4 }, { 68417, 10, -4 }, { 80369, 10, -4 }, { 100369, 10, -4 }, { 20369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 55369, 10, -4 }, { 55369, 10, -4 }, { 65369, 10, -4 }, { 70369, 10, -4 }, { 42817, 10, -4 }, { 60369, 10, -4 }, { 40755, 10, -4 }, { 35374, 10, -4 }, { 85369, 10, -4 }, { 80369, 10, -4 }, { 95369, 10, -4 }, { 85369, 10, -4 }, { 100369, 10, -4 }, { 95369, 10, -4 }, { 110369, 10, -4 }, { 115369, 10, -4 }, { 125369, 10, -4 }, { 61065, 10, -4 }, { 66065, 10, -4 }, { 17269, 10, -4 }, { 43469, 10, -4 }, { 26446, 10, -4 }, { 19543, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 34293, 10, -4 }, { 41195, 10, -4 }, { 53469, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 44095, 10, -4 }, { 60369, 10, -4 }, { 83469, 10, -4 }, { 34688, 10, -4 }, { 39476, 10, -4 }, { 46821, 10, -4 }, { 39514, 10, -4 }, { 30759, 10, -4 }, { 31233, 10, -4 }, { 74169, 10, -4 }, { 98469, 10, -4 }, { 82269, 10, -4 }, { 106569, 10, -4 }, { 97269, 10, -4 }, { 112269, 10, -4 }, { 128469, 10, -4 }, { 128469, 10, -4 }, { 64165, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 12, 24, 25, 31, 31, 32, 33, 34, 35 }, aid2 { 23, 24, 23, 26, 24, 28, 25, 28, 25, 26, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 755, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371F07BF1800000000000000000000000000001600000003C60 8000000000005801FC00001F00100800000828C1971437F8BFCC1200A80127F37C0082802D3112 A009D8A02874D8886862C0D9D1942408689402C8C8A71000000000008000000000000001000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl- purin-6-yl]amino]phenyl]prop-2-enamide;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 "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y l-6-purinyl]amino]phenyl]-2-propenamide;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 "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-pro pan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;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 "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y lpurin-6-yl]amino]phenyl]prop-2-enamide;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 "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y l-purin-6-yl]amino]phenyl]prop-2-enamide;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 "2021.10.14" }, value sval "N-[4-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl- purin-6-yl]amino]phenyl]acrylamide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H34N8O.C2HF3O2/c1-6-21(34)27-17-7-9-18(10-8-17 )28-23-22-24(33(15-26-22)16(2)3)31-25(30-23)29-19-11-13-20(14-12-19)32(4)5;3-2 (4,5)1(6)7/h6-10,15-16,19-20H,1,11-14H2,2-5H3,(H,27,34)(H2,28,29,30,31);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VHNVOCMDGVYEFO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.27842149" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H35F3N8O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC=C(C=C4)NC (=O)C=C.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 "2021.10.14" }, value sval "CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC=C(C=C4)NC (=O)C=C.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 "2021.10.14" }, value fval { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.27842149" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }