PC-Compound ::= { id { id cid 53355595 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 11, 8, 11, 27, 6, 9, 12, 21, 35, 24, 26, 7, 10, 11, 12, 9, 13, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 20, 32, 18, 33, 34, 22, 36, 22, 37, 23, 24, 38, 25, 39, 40, 26, 41, 42 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 11, right 12, rtop 28, rbottom 4, 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 }, conformers { { x { { 63104, 10, -4 }, { 79088, 10, -4 }, { 79088, 10, -4 }, { 5, 10, 0 }, { 25, 10, -1 }, { 69339, 10, -4 }, { 65, 10, -1 }, { 86906, 10, -4 }, { 86906, 10, -4 }, { 63104, 10, -4 }, { 69339, 10, -4 }, { 55, 10, -1 }, { 95846, 10, -4 }, { 95846, 10, -4 }, { 53216, 10, -4 }, { 66757, 10, -4 }, { 104907, 10, -4 }, { 104907, 10, -4 }, { 46981, 10, -4 }, { 60522, 10, -4 }, { 4, 10, 0 }, { 50634, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 80468, 10, -4 }, { 519, 10, -2 }, { 95774, 10, -4 }, { 95774, 10, -4 }, { 5095, 10, -3 }, { 72888, 10, -4 }, { 110264, 10, -4 }, { 110264, 10, -4 }, { 531, 10, -2 }, { 4085, 10, -3 }, { 62788, 10, -4 }, { 46768, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { 25145, 10, -4 }, { 19552, 10, -4 }, { -2918, 10, -4 }, { 16978, 10, -4 }, { 8317, 10, -4 }, { -692, 10, -4 }, { 8317, 10, -4 }, { 13317, 10, -4 }, { 3317, 10, -4 }, { -8511, 10, -4 }, { 17327, 10, -4 }, { 8317, 10, -4 }, { 18664, 10, -4 }, { -2029, 10, -4 }, { -702, 10, -3 }, { -1782, 10, -3 }, { 13525, 10, -4 }, { 3109, 10, -4 }, { -14839, 10, -4 }, { -25638, 10, -4 }, { 16978, 10, -4 }, { -24147, 10, -4 }, { 25638, 10, -4 }, { 8317, 10, -4 }, { 25638, 10, -4 }, { 16978, 10, -4 }, { 25597, 10, -4 }, { 2948, 10, -4 }, { 24864, 10, -4 }, { -8229, 10, -4 }, { -1249, 10, -4 }, { -18744, 10, -4 }, { 16646, 10, -4 }, { -12, 10, -4 }, { 22347, 10, -4 }, { -13915, 10, -4 }, { -31409, 10, -4 }, { -28995, 10, -4 }, { 31007, 10, -4 }, { 2948, 10, -4 }, { 31007, 10, -4 }, { 16978, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 10, 10, 13, 14, 15, 16, 17, 19, 20, 21, 21, 23, 25 }, aid2 { 24, 26, 9, 13, 14, 15, 16, 17, 18, 19, 20, 18, 22, 22, 23, 24, 25, 26 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 564, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BA0000000000000000000000000000000000000003C6080 00040000000001D000001E00100000000C08C19A043CC092C81000A80335775400828020311220 08D8A13874D80860F2C09191942008609400C8C8C71888808E0000000000000020000000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiaz epin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3Z)-4-phenyl-3-[(3-pyridinylamino)methylidene]-1H-1,5-benzo diazepin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benz odiazepin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benz odiazepin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiaz epin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H16N4O/c26-21-17(14-23-16-9-6-12-22-13-16)20(15- 7-2-1-3-8-15)24-18-10-4-5-11-19(18)25-21/h1-14,23H,(H,25,26)/b17-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HNVHRDNNAQMXPT-VKAVYKQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 340132411, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H16N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34037794, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2=CNC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C\2=NC3=CC=CC=C3NC(=O)/C2=C\NC4=CN=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 664, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 340132411, 10, -6 } } }, count { heavy-atom 26, 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 7 } }