PC-Compound ::= { id { id cid 53312907 }, 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 }, element { f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 37, 37, 37, 19, 26, 34, 38, 56, 38, 16, 17, 40, 16, 25, 21, 22, 19, 25, 31, 34, 52, 14, 15, 17, 16, 19, 18, 21, 39, 20, 41, 22, 23, 42, 24, 27, 43, 28, 44, 45, 29, 30, 28, 46, 47, 31, 48, 32, 49, 33, 33, 50, 51, 35, 36, 53, 54, 55, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 35671, 10, -4 }, { 39332, 10, -4 }, { 49332, 10, -4 }, { 47848, 10, -4 }, { 25637, 10, -4 }, { 61652, 10, -4 }, { 52992, 10, -4 }, { 42606, 10, -4 }, { 27813, 10, -4 }, { 70675, 10, -4 }, { 31385, 10, -4 }, { 22065, 10, -4 }, { 53354, 10, -4 }, { 44277, 10, -4 }, { 62015, 10, -4 }, { 37598, 10, -4 }, { 52324, 10, -4 }, { 70675, 10, -4 }, { 4117, 10, -3 }, { 79335, 10, -4 }, { 62015, 10, -4 }, { 79335, 10, -4 }, { 88275, 10, -4 }, { 88275, 10, -4 }, { 24706, 10, -4 }, { 44742, 10, -4 }, { 97335, 10, -4 }, { 97335, 10, -4 }, { 34957, 10, -4 }, { 5142, 10, -3 }, { 3185, 10, -3 }, { 48314, 10, -4 }, { 38528, 10, -4 }, { 18958, 10, -4 }, { 9173, 10, -4 }, { 6067, 10, -4 }, { 44332, 10, -4 }, { 52992, 10, -4 }, { 56939, 10, -4 }, { 40104, 10, -4 }, { 70675, 10, -4 }, { 56645, 10, -4 }, { 88203, 10, -4 }, { 88203, 10, -4 }, { 1864, 10, -3 }, { 102693, 10, -4 }, { 102693, 10, -4 }, { 30816, 10, -4 }, { 57487, 10, -4 }, { 52454, 10, -4 }, { 36602, 10, -4 }, { 17924, 10, -4 }, { 5033, 10, -4 }, { 10207, 10, -4 }, { 0, 10, 0 }, { 67021, 10, -4 } }, y { { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 82402, 10, -4 }, { 122485, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 49423, 10, -4 }, { 60072, 10, -4 }, { 81402, 10, -4 }, { 77021, 10, -4 }, { 105536, 10, -4 }, { 61402, 10, -4 }, { 65453, 10, -4 }, { 66402, 10, -4 }, { 5801, 10, -3 }, { 51515, 10, -4 }, { 61402, 10, -4 }, { 74958, 10, -4 }, { 66402, 10, -4 }, { 76402, 10, -4 }, { 76402, 10, -4 }, { 61056, 10, -4 }, { 81749, 10, -4 }, { 69578, 10, -4 }, { 91907, 10, -4 }, { 66194, 10, -4 }, { 7661, 10, -3 }, { 93969, 10, -4 }, { 9935, 10, -3 }, { 103474, 10, -4 }, { 108855, 10, -4 }, { 110917, 10, -4 }, { 115042, 10, -4 }, { 117104, 10, -4 }, { 126609, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 47374, 10, -4 }, { 4375, 10, -3 }, { 55202, 10, -4 }, { 79502, 10, -4 }, { 54856, 10, -4 }, { 87948, 10, -4 }, { 70856, 10, -4 }, { 63073, 10, -4 }, { 79731, 10, -4 }, { 89354, 10, -4 }, { 98071, 10, -4 }, { 11347, 10, -3 }, { 11681, 10, -3 }, { 100922, 10, -4 }, { 112489, 10, -4 }, { 131224, 10, -4 }, { 127887, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 18, 20, 20, 22, 23, 24, 26, 26, 27, 29, 30, 31, 32 }, aid2 { 16, 17, 16, 25, 21, 22, 19, 25, 14, 17, 16, 19, 18, 21, 20, 22, 23, 24, 27, 28, 29, 30, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 729, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB9800000000000000000000000000001600000003C7881 000000000058B1FE00001F00100800000C0CC19F143DFEFEC99600A80337F77C00828829B122A0 09D9A03E6CD88C2EE2C4F9DB8E3C28EED41BC8E8A7B0D0E30E8000000200020000000000040004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]ph enyl]prop-2-enamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[[5-(3-quinolinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy] phenyl]-2-propenamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]p henyl]prop-2-enamide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]p henyl]prop-2-enamide;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]ph enyl]acrylamide;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C24H17N5O2.C2HF3O2/c1-2-21(30)29-17-7-5-8-18(11-17) 31-24-22-19(13-26-23(22)27-14-28-24)16-10-15-6-3-4-9-20(15)25-12-16;3-2(4,5)1( 6)7/h2-14H,1H2,(H,29,30)(H,26,27,28);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HKSXHNMDMGAQAT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 521131089, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H18F3N5O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52144743, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C 4.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C 4.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 521131089, 10, -6 } } }, count { heavy-atom 38, 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 6 } }