PC-Compound ::= { id { id cid 15051743 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 12, 16, 16, 26, 22, 31, 21, 23, 32, 26, 30, 34, 30, 31, 32, 14, 15, 21, 17, 20, 31, 50, 51, 15, 16, 35, 17, 36, 18, 37, 38, 19, 22, 39, 20, 23, 24, 25, 40, 41, 27, 28, 42, 43, 44, 45, 29, 28, 46, 30, 47, 48, 49, 33, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 22, below 39, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 52678, 10, -4 }, { 54868, 10, -4 }, { 83937, 10, -4 }, { 35823, 10, -4 }, { 96012, 10, -4 }, { 67116, 10, -4 }, { 111567, 10, -4 }, { 98065, 10, -4 }, { 76073, 10, -4 }, { 112253, 10, -4 }, { 34013, 10, -4 }, { 60045, 10, -4 }, { 9337, 10, -3 }, { 42105, 10, -4 }, { 32969, 10, -4 }, { 57456, 10, -4 }, { 34015, 10, -4 }, { 74503, 10, -4 }, { 82275, 10, -4 }, { 78691, 10, -4 }, { 29945, 10, -4 }, { 75027, 10, -4 }, { 92536, 10, -4 }, { 85121, 10, -4 }, { 2, 10, 0 }, { 57456, 10, -4 }, { 99154, 10, -4 }, { 95421, 10, -4 }, { 50385, 10, -4 }, { 101684, 10, -4 }, { 8446, 10, -3 }, { 10587, 10, -3 }, { 109346, 10, -4 }, { 11783, 10, -3 }, { 4588, 10, -3 }, { 26769, 10, -4 }, { 32992, 10, -4 }, { 27818, 10, -4 }, { 80167, 10, -4 }, { 68873, 10, -4 }, { 73214, 10, -4 }, { 82832, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 105274, 10, -4 }, { 46001, 10, -4 }, { 46001, 10, -4 }, { 54769, 10, -4 }, { 93695, 10, -4 }, { 9857, 10, -3 }, { 103532, 10, -4 }, { 1115, 10, -2 }, { 115159, 10, -4 }, { 122664, 10, -4 }, { 121713, 10, -4 }, { 112997, 10, -4 } }, y { { 27858, 10, -4 }, { -1287, 10, -4 }, { -166, 10, -2 }, { -27167, 10, -4 }, { -6945, 10, -4 }, { -13534, 10, -4 }, { 2647, 10, -3 }, { 37318, 10, -4 }, { -32033, 10, -4 }, { -925, 10, -4 }, { -9941, 10, -4 }, { 18032, 10, -4 }, { -31126, 10, -4 }, { -4059, 10, -4 }, { 8, 10, -4 }, { 8373, 10, -4 }, { 9954, 10, -4 }, { -2074, 10, -4 }, { 4219, 10, -4 }, { 13555, 10, -4 }, { -19077, 10, -4 }, { -1206, 10, -3 }, { 2431, 10, -4 }, { 2175, 10, -3 }, { -20122, 10, -4 }, { -10946, 10, -4 }, { 10476, 10, -4 }, { 202, 10, -2 }, { -18017, 10, -4 }, { 27996, 10, -4 }, { -26586, 10, -4 }, { -8624, 10, -4 }, { -18, 10, -1 }, { 34265, 10, -4 }, { -8977, 10, -4 }, { 9, 10, -4 }, { 16069, 10, -4 }, { 9765, 10, -4 }, { -4596, 10, -4 }, { -11304, 10, -4 }, { -17989, 10, -4 }, { 27512, 10, -4 }, { -13956, 10, -4 }, { -2077, 10, -3 }, { -26288, 10, -4 }, { 9482, 10, -4 }, { -13633, 10, -4 }, { -22401, 10, -4 }, { -22401, 10, -4 }, { -37318, 10, -4 }, { -2775, 10, -3 }, { -20155, 10, -4 }, { -23814, 10, -4 }, { -15845, 10, -4 }, { 30382, 10, -4 }, { 39098, 10, -4 }, { 38148, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 16, 18, 19, 19, 20, 23, 24, 27 }, aid2 { 11, 17, 2, 22, 20, 23, 24, 27, 28, 28 } } } } } }, 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 { 911, 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 11 }, { 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 9 }, { 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 '00000371E07B3C000000000000000000000016000000000000003C5880 000580160000B10000001E00140000000D2CE1980632CE83500400880225D25800820800252200 2088010E6CC91E6632C4F59B9F3B28E7C619DCE987FED8F38EC0000142000A0000800002840014 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/C21H23N3O10/c1-9(25)24-15-7-23-14-5-12(19(28)30-4)6 -16(32-10(2)26)17(14)13(8-31-20(22)29)21(34-23,18(15)24)33-11(3)27/h5-6,13,15, 18H,7-8H2,1-4H3,(H2,22,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YTNHFTJBHQSURO-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 { -1, 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 { 477138344, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H23N3O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 47742142, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C(=O)OC)N(C2)O3)COC(=O )N)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C(=O)OC)N(C2)O3)COC(=O )N)OC(=O)C" }, { 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 { 164, 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 { 477138344, 10, -6 } } }, count { heavy-atom 34, 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 } }