PC-Compound ::= { id { id cid 22972244 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 25, 26, 26, 26 }, aid2 { 8, 12, 12, 21, 18, 24, 19, 26, 24, 25, 10, 11, 15, 13, 17, 24, 46, 47, 11, 12, 27, 13, 28, 14, 29, 30, 16, 18, 31, 32, 33, 34, 17, 19, 20, 35, 36, 22, 23, 37, 38, 39, 40, 23, 41, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 14, above 12, top 16, bottom 18, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 42733, 10, -4 }, { 44923, 10, -4 }, { 56695, 10, -4 }, { 86067, 10, -4 }, { 66128, 10, -4 }, { 101622, 10, -4 }, { 24067, 10, -4 }, { 50099, 10, -4 }, { 48831, 10, -4 }, { 3216, 10, -3 }, { 23024, 10, -4 }, { 47511, 10, -4 }, { 24069, 10, -4 }, { 64558, 10, -4 }, { 2, 10, 0 }, { 7233, 10, -3 }, { 68746, 10, -4 }, { 65082, 10, -4 }, { 82591, 10, -4 }, { 75176, 10, -4 }, { 51994, 10, -4 }, { 89209, 10, -4 }, { 85476, 10, -4 }, { 57218, 10, -4 }, { 91739, 10, -4 }, { 95925, 10, -4 }, { 35935, 10, -4 }, { 16824, 10, -4 }, { 23047, 10, -4 }, { 17872, 10, -4 }, { 70222, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 }, { 67504, 10, -4 }, { 71123, 10, -4 }, { 72887, 10, -4 }, { 4761, 10, -3 }, { 56378, 10, -4 }, { 56378, 10, -4 }, { 95329, 10, -4 }, { 89495, 10, -4 }, { 94884, 10, -4 }, { 102037, 10, -4 }, { 96966, 10, -4 }, { 49156, 10, -4 }, { 43307, 10, -4 } }, y { { 30536, 10, -4 }, { 1391, 10, -4 }, { -14829, 10, -4 }, { -4267, 10, -4 }, { -29355, 10, -4 }, { 29147, 10, -4 }, { -7264, 10, -4 }, { 2071, 10, -3 }, { -30262, 10, -4 }, { -1381, 10, -4 }, { 2686, 10, -4 }, { 1105, 10, -3 }, { 12631, 10, -4 }, { 604, 10, -4 }, { -16399, 10, -4 }, { 6897, 10, -4 }, { 16233, 10, -4 }, { -9382, 10, -4 }, { 5109, 10, -4 }, { 24428, 10, -4 }, { -568, 10, -3 }, { 13153, 10, -4 }, { 22878, 10, -4 }, { -24815, 10, -4 }, { 30673, 10, -4 }, { -5946, 10, -4 }, { -63, 10, -2 }, { 2687, 10, -4 }, { 18746, 10, -4 }, { 12442, 10, -4 }, { -1918, 10, -4 }, { -13878, 10, -4 }, { -22063, 10, -4 }, { -18921, 10, -4 }, { -1509, 10, -3 }, { -7988, 10, -4 }, { 3019, 10, -3 }, { -10064, 10, -4 }, { -10064, 10, -4 }, { -1296, 10, -4 }, { 1216, 10, -3 }, { 36453, 10, -4 }, { -12058, 10, -4 }, { -6987, 10, -4 }, { 166, 10, -4 }, { -36453, 10, -4 }, { -27447, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 14, 16, 16, 17, 19, 20, 22 }, aid2 { 7, 13, 2, 18, 17, 19, 20, 22, 23, 23 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 591, 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 8 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000016000000000000003C5880 000580160000B10000001E00140000000D2CE1980632CE8350040088022C52D800820800252200 2088010E6CC91E6632C4F59B9D312867C019D8E987FED8F38EC0000142000A0000800002840014 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H21N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14(1 1)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,7,10,12,15H,6,8H2,1-3H3,(H2,18, 22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CCYFHLBJFMWGOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 2, 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 { 363143035, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H21N3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 36336514, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC" }, { 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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 363143035, 10, -6 } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }