PC-Compound ::= { id { id cid 49789823 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 22, 29, 8, 9, 11, 9, 14, 19, 22, 46, 20, 26, 27, 12, 29, 48, 10, 14, 12, 16, 18, 13, 35, 15, 15, 24, 36, 37, 17, 38, 21, 22, 23, 39, 20, 40, 41, 42, 43, 23, 44, 45, 25, 47, 28, 49, 50, 51, 52, 53, 54, 55, 30, 31, 56, 32, 57, 33, 58, 34, 59, 34, 60, 61 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 13, lbottom 47, right 25, rtop 49, rbottom 28, parity opposite, type planar } }, 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 }, conformers { { x { { 122546, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 118974, 10, -4 }, { 141651, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 9592, 10, -3 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 106082, 10, -4 }, { 86512, 10, -4 }, { 128759, 10, -4 }, { 131866, 10, -4 }, { 99404, 10, -4 }, { 115867, 10, -4 }, { 89619, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 144757, 10, -4 }, { 148329, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 10212, 10, -3 }, { 57932, 10, -4 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 128965, 10, -4 }, { 134897, 10, -4 }, { 13166, 10, -3 }, { 125727, 10, -4 }, { 10133, 10, -3 }, { 85478, 10, -4 }, { 114833, 10, -4 }, { 54641, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 150651, 10, -4 }, { 146683, 10, -4 }, { 138864, 10, -4 }, { 143714, 10, -4 }, { 15247, 10, -3 }, { 152944, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 9328, 10, -4 }, { -49411, 10, -4 }, { -9411, 10, -4 }, { -22458, 10, -4 }, { 26276, 10, -4 }, { 39906, 10, -4 }, { -34411, 10, -4 }, { -6364, 10, -4 }, { -19411, 10, -4 }, { 3141, 10, -4 }, { -4411, 10, -4 }, { -24411, 10, -4 }, { -9411, 10, -4 }, { -14411, 10, -4 }, { -19411, 10, -4 }, { 5204, 10, -4 }, { 14709, 10, -4 }, { 10584, 10, -4 }, { 28338, 10, -4 }, { 37844, 10, -4 }, { 22152, 10, -4 }, { 16771, 10, -4 }, { 2009, 10, -3 }, { -4411, 10, -4 }, { -9411, 10, -4 }, { 49411, 10, -4 }, { 32463, 10, -4 }, { -4411, 10, -4 }, { -39411, 10, -4 }, { 5589, 10, -4 }, { -9411, 10, -4 }, { 10589, 10, -4 }, { -4411, 10, -4 }, { 5589, 10, -4 }, { 1789, 10, -4 }, { -14411, 10, -4 }, { -22511, 10, -4 }, { 589, 10, -4 }, { 9306, 10, -4 }, { 22142, 10, -4 }, { 27465, 10, -4 }, { 4404, 10, -3 }, { 38717, 10, -4 }, { 28045, 10, -4 }, { 24704, 10, -4 }, { 30891, 10, -4 }, { 1789, 10, -4 }, { -37511, 10, -4 }, { -15611, 10, -4 }, { 47485, 10, -4 }, { 55304, 10, -4 }, { 51337, 10, -4 }, { 28322, 10, -4 }, { 27848, 10, -4 }, { 36604, 10, -4 }, { -36311, 10, -4 }, { 8689, 10, -4 }, { -15611, 10, -4 }, { 16789, 10, -4 }, { -7511, 10, -4 }, { 8689, 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 }, aid1 { 3, 3, 3, 4, 4, 8, 9, 10, 10, 11, 12, 13, 16, 17, 18, 21, 28, 28, 30, 31, 32, 33 }, aid2 { 8, 9, 11, 9, 14, 14, 12, 16, 18, 13, 15, 15, 17, 21, 23, 23, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 693, 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 4 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C6080 00000000005801F400001E00100000000C08C19F063FF09FCC1800A8033777F40082802D3512A0 09D8A13874D88868F2C09D91942108689602C8C9A71889C09E0000020000000000000004000000 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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-[(E)-styryl]imid azo[1,2-a]pyridin-3-yl]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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-[(E)-2-phenyleth enyl]-3-imidazo[1,2-a]pyridinyl]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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-[(E)-2-phenyleth enyl]imidazo[1,2-a]pyridin-3-yl]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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-[(E)-2-phenyleth enyl]imidazo[1,2-a]pyridin-3-yl]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-[2-(dimethylamino)ethyl]-3-[8-formamido-6-[(E)-styryl]imid azo[1,2-a]pyridin-3-yl]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/C27H27N5O2/c1-31(2)14-13-28-27(34)23-10-6-9-22(16-2 3)25-17-29-26-24(30-19-33)15-21(18-32(25)26)12-11-20-7-4-3-5-8-20/h3-12,15-19H ,13-14H2,1-2H3,(H,28,34)(H,30,33)/b12-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "IDHRSILOWGKPLX-VAWYXSNFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 42, 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 { 453216475, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H27N5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 45353558, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(C)CCNC(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C=CC4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(C)CCNC(=O)C1=CC=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)/C=C/C4=CC= CC=C4" }, { 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 { 787, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 453216475, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }