PC-Compound ::= { id { id cid 16099859 }, 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 }, element { 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 20, 22, 7, 10, 32, 12, 13, 14, 14, 15, 19, 20, 17, 24, 35, 36, 23, 32, 48, 21, 21, 53, 54, 15, 16, 18, 37, 38, 17, 19, 20, 39, 21, 40, 41, 42, 43, 25, 27, 25, 33, 28, 29, 44, 30, 31, 32, 34, 45, 30, 46, 31, 47, 49, 50, 34, 51, 52, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 121308, 10, -4 }, { 2, 10, 0 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 111798, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 121308, 10, -4 }, { 108708, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 9592, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 10592, 10, -3 }, { 86512, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 111798, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 9866, 10, -3 }, { 97016, 10, -4 }, { 71962, 10, -4 }, { 91127, 10, -4 }, { 82372, 10, -4 }, { 81898, 10, -4 }, { 71962, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 112856, 10, -4 }, { 102643, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 } }, y { { 32502, 10, -4 }, { 27502, 10, -4 }, { 2502, 10, -4 }, { 3055, 10, -3 }, { 14455, 10, -4 }, { 17502, 10, -4 }, { 30592, 10, -4 }, { -42498, 10, -4 }, { 2502, 10, -4 }, { 17502, 10, -4 }, { 4901, 10, -4 }, { 27502, 10, -4 }, { 40055, 10, -4 }, { 22502, 10, -4 }, { 17502, 10, -4 }, { 32502, 10, -4 }, { 22502, 10, -4 }, { 47498, 10, -4 }, { 12502, 10, -4 }, { 27502, 10, -4 }, { 14412, 10, -4 }, { 27502, 10, -4 }, { 12502, 10, -4 }, { -32498, 10, -4 }, { 17502, 10, -4 }, { -12498, 10, -4 }, { 32502, 10, -4 }, { -27498, 10, -4 }, { -27498, 10, -4 }, { -17498, 10, -4 }, { -17498, 10, -4 }, { -2498, 10, -4 }, { 17502, 10, -4 }, { 27502, 10, -4 }, { -47498, 10, -4 }, { -47498, 10, -4 }, { 37135, 10, -4 }, { 44934, 10, -4 }, { 38702, 10, -4 }, { 51638, 10, -4 }, { 52112, 10, -4 }, { 43357, 10, -4 }, { 6302, 10, -4 }, { 14402, 10, -4 }, { 38702, 10, -4 }, { -30598, 10, -4 }, { -30598, 10, -4 }, { -598, 10, -4 }, { -14398, 10, -4 }, { -14398, 10, -4 }, { 14402, 10, -4 }, { 30602, 10, -4 }, { 294, 10, -4 }, { 3612, 10, -4 }, { -42128, 10, -4 }, { -50598, 10, -4 }, { -52867, 10, -4 }, { -52867, 10, -4 }, { -50598, 10, -4 }, { -42128, 10, -4 } }, 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 { 2, 2, 4, 4, 5, 5, 6, 6, 7, 10, 12, 12, 15, 16, 17, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 29, 33 }, aid2 { 7, 10, 12, 14, 14, 15, 19, 20, 17, 21, 15, 16, 19, 20, 21, 25, 27, 25, 33, 28, 29, 30, 31, 34, 30, 31, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 736, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BF000000000000000000000000000000162C000003C6080 00000000005801FE00001E00140000000C0CC19F043FF6B7DC1400A9033777760082882D3532A0 29D8213E7CDA8C6EF2C4FDDB9E3D28EED49BC8E9A7B8D9039E0800000200000000100000040000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c ]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-imidazo[4, 5-c]pyridinyl]oxy]phenyl]-4-(dimethylamino)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c] pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5- c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-[2-(4-aminofurazan-3-yl)-1-ethyl-imidazo[4,5-c]pyridin- 6-yl]oxyphenyl]-4-(dimethylamino)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C25H24N8O3/c1-4-33-20-13-21(27-14-19(20)29-24(33)22 -23(26)31-36-30-22)35-18-7-5-6-16(12-18)28-25(34)15-8-10-17(11-9-15)32(2)3/h5- 14H,4H2,1-3H3,(H2,26,31)(H,28,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "KODFUVBIVXFWPF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 484197137, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H24N8O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 48450986, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C =C5)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C =C5)N(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 484197137, 10, -6 } } }, count { heavy-atom 36, 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 1, tautomers 4 } }