PC-Compound ::= { id { id cid 56603524 }, 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 }, element { f, f, f, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39 }, aid2 { 39, 39, 39, 21, 37, 33, 38, 40, 66, 40, 11, 14, 18, 11, 17, 41, 12, 14, 12, 13, 15, 19, 20, 16, 42, 21, 22, 24, 43, 44, 25, 45, 23, 46, 26, 47, 23, 27, 28, 48, 29, 30, 26, 49, 50, 31, 51, 32, 52, 34, 53, 35, 54, 33, 55, 33, 56, 36, 57, 36, 58, 59, 60, 61, 62, 63, 64, 65, 40 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 33919, 10, -4 }, { 37579, 10, -4 }, { 47579, 10, -4 }, { 77988, 10, -4 }, { 82988, 10, -4 }, { 599, 10, -2 }, { 5124, 10, -3 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 47988, 10, -4 }, { 2269, 10, -3 }, { 52988, 10, -4 }, { 62988, 10, -4 }, { 2858, 10, -3 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 1403, 10, -3 }, { 67988, 10, -4 }, { 67988, 10, -4 }, { 62988, 10, -4 }, { 31687, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 62988, 10, -4 }, { 77988, 10, -4 }, { 25008, 10, -4 }, { 41472, 10, -4 }, { 67988, 10, -4 }, { 82988, 10, -4 }, { 77988, 10, -4 }, { 28115, 10, -4 }, { 44579, 10, -4 }, { 379, 10, -2 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 42579, 10, -4 }, { 5124, 10, -3 }, { 41325, 10, -4 }, { 49888, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 1403, 10, -3 }, { 66088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 56788, 10, -4 }, { 81088, 10, -4 }, { 18942, 10, -4 }, { 45613, 10, -4 }, { 64888, 10, -4 }, { 89188, 10, -4 }, { 23974, 10, -4 }, { 50645, 10, -4 }, { 39826, 10, -4 }, { 88358, 10, -4 }, { 86088, 10, -4 }, { 77619, 10, -4 }, { 92988, 10, -4 }, { 99188, 10, -4 }, { 92988, 10, -4 }, { 65269, 10, -4 } }, y { { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 9315, 10, -3 }, { 49849, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 9815, 10, -3 }, { 110703, 10, -4 }, { 85103, 10, -4 }, { 101198, 10, -4 }, { 9315, 10, -3 }, { 9315, 10, -3 }, { 8815, 10, -3 }, { 8449, 10, -3 }, { 8449, 10, -3 }, { 118146, 10, -4 }, { 103151, 10, -4 }, { 101811, 10, -4 }, { 8315, 10, -3 }, { 9315, 10, -3 }, { 7583, 10, -3 }, { 101811, 10, -4 }, { 127651, 10, -4 }, { 9815, 10, -3 }, { 8815, 10, -3 }, { 6717, 10, -3 }, { 7583, 10, -3 }, { 135094, 10, -4 }, { 129713, 10, -4 }, { 5851, 10, -3 }, { 6717, 10, -3 }, { 5851, 10, -3 }, { 144599, 10, -4 }, { 139219, 10, -4 }, { 146662, 10, -4 }, { 101811, 10, -4 }, { 49849, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 111982, 10, -4 }, { 79121, 10, -4 }, { 121066, 10, -4 }, { 113267, 10, -4 }, { 109351, 10, -4 }, { 10718, 10, -3 }, { 7695, 10, -3 }, { 10718, 10, -3 }, { 101251, 10, -4 }, { 8505, 10, -3 }, { 6717, 10, -3 }, { 81199, 10, -4 }, { 133816, 10, -4 }, { 125099, 10, -4 }, { 5314, 10, -3 }, { 6717, 10, -3 }, { 149214, 10, -4 }, { 140497, 10, -4 }, { 152555, 10, -4 }, { 98711, 10, -4 }, { 10718, 10, -3 }, { 104911, 10, -4 }, { 43649, 10, -4 }, { 49849, 10, -4 }, { 56049, 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, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 13, 13, 14, 15, 16, 18, 19, 20, 21, 22, 22, 24, 24, 25, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 11, 14, 18, 12, 14, 12, 15, 19, 20, 16, 21, 25, 23, 26, 23, 27, 28, 29, 30, 26, 31, 32, 34, 35, 33, 33, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 673, 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 9 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B39800000000000000000000000000001600000003C60C1 00000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A80336F76C0082882D3132A0 09D8A03E7C988C6EE2C4B99B9430286CC013C8E82790D0F30EA000020000080000400004000010 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-benzyl-2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2- a]pyridin-3-amine;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 "2-[4-methoxy-3-(4-methoxyphenyl)phenyl]-N-(phenylmethyl)-3-i midazo[1,2-a]pyridinamine;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-benzyl-2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2- a]pyridin-3-amine;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 "2-[4-methoxy-3-(4-methoxyphenyl)phenyl]-N-(phenylmethyl)imid azo[1,2-a]pyridin-3-amine;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 "benzyl-[2-[4-methoxy-3-(4-methoxyphenyl)phenyl]imidazo[1,2-a ]pyridin-3-yl]amine;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/C28H25N3O2.C2HF3O2/c1-32-23-14-11-21(12-15-23)24-18 -22(13-16-25(24)33-2)27-28(29-19-20-8-4-3-5-9-20)31-17-7-6-10-26(31)30-27;3-2( 4,5)1(6)7/h3-18,29H,19H2,1-2H3;(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 "JDGWIZOWARDODA-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 { 549187541, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H26F3N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54954035, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC=C(C=C1)C2=C(C=CC(=C2)C3=C(N4C=CC=CC4=N3)NCC5=CC=CC=C 5)OC.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 "COC1=CC=C(C=C1)C2=C(C=CC(=C2)C3=C(N4C=CC=CC4=N3)NCC5=CC=CC=C 5)OC.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 { 851, 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 { 549187541, 10, -6 } } }, count { heavy-atom 40, 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 } }