PC-Compound ::= { id { id cid 53474663 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 16, 11, 17, 4, 6, 13, 7, 6, 7, 8, 12, 9, 10, 18, 11, 19, 11, 14, 20, 15, 21, 15, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { 73991, 10, -4 }, { 80321, 10, -4 }, { 37183, 10, -4 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 53364, 10, -4 }, { 57123, 10, -4 }, { 63518, 10, -4 }, { 67328, 10, -4 }, { 70547, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 70864, 10, -4 }, { 83374, 10, -4 }, { 55139, 10, -4 }, { 65365, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 64975, 10, -4 }, { 68926, 10, -4 }, { 76753, 10, -4 }, { 89278, 10, -4 }, { 85267, 10, -4 }, { 7747, 10, -3 } }, y { { -9752, 10, -4 }, { 9728, 10, -4 }, { 12976, 10, -4 }, { 18854, 10, -4 }, { 3465, 10, -4 }, { 3465, 10, -4 }, { 12976, 10, -4 }, { -4382, 10, -4 }, { 15298, 10, -4 }, { -2295, 10, -4 }, { 7612, 10, -4 }, { -4382, 10, -4 }, { 15298, 10, -4 }, { -2295, 10, -4 }, { 7612, 10, -4 }, { -19251, 10, -4 }, { 19251, 10, -4 }, { -10256, 10, -4 }, { 21217, 10, -4 }, { -10256, 10, -4 }, { 21217, 10, -4 }, { -6918, 10, -4 }, { 8924, 10, -4 }, { -17312, 10, -4 }, { -2514, 10, -3 }, { -21189, 10, -4 }, { 17358, 10, -4 }, { 25155, 10, -4 }, { 21144, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 5, 5, 5, 6, 7, 8, 9, 10, 12, 13, 14 }, aid2 { 4, 6, 13, 7, 6, 7, 8, 12, 9, 10, 11, 11, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 274, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371C07330000000000000000000000000000001600000003C4000 00000000005801FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031A220 18D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2,3-dimethoxypyrido[1,2-b]indazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2,3-dimethoxypyrido[1,2-b]indazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2,3-dimethoxypyrido[1,2-b]indazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2,3-dimethoxypyrido[1,2-b]indazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2,3-dimethoxypyrid[1,2-b]indazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C13H12N2O2/c1-16-12-7-9-10(8-13(12)17-2)14-15-6-4-3 -5-11(9)15/h3-8H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "TVRVWAUHSQFPDA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 228089878, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C13H12N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 22824658, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "COC1=CC2=C3C=CC=CN3N=C2C=C1OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "COC1=CC2=C3C=CC=CN3N=C2C=C1OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 358, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 228089878, 10, -6 } } }, count { heavy-atom 17, 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 1 } }