PC-Compound ::= { id { id cid 53254271 }, 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 }, element { 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 18, 6, 27, 9, 10, 18, 20, 21, 40, 23, 47, 8, 9, 11, 28, 10, 12, 29, 13, 14, 15, 30, 17, 31, 32, 16, 20, 33, 34, 35, 36, 37, 38, 19, 17, 21, 22, 19, 23, 39, 24, 25, 41, 26, 25, 42, 43, 44, 45, 46, 48, 49, 50 }, order { double, double, single, single, single, 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, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 15, below 30, parity clockwise, type tetrahedral }, planar { left 19, ltop 15, lbottom 18, right 23, rtop 26, rbottom 6, 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 }, conformers { { x { { 3815, 10, -3 }, { 72971, 10, -4 }, { 61303, 10, -4 }, { 61802, 10, -4 }, { 26194, 10, -4 }, { 6234, 10, -3 }, { 58482, 10, -4 }, { 49822, 10, -4 }, { 65853, 10, -4 }, { 51914, 10, -4 }, { 58482, 10, -4 }, { 41162, 10, -4 }, { 74981, 10, -4 }, { 72557, 10, -4 }, { 47926, 10, -4 }, { 41162, 10, -4 }, { 49822, 10, -4 }, { 63839, 10, -4 }, { 55281, 10, -4 }, { 31332, 10, -4 }, { 32062, 10, -4 }, { 49983, 10, -4 }, { 54245, 10, -4 }, { 31982, 10, -4 }, { 41002, 10, -4 }, { 45113, 10, -4 }, { 69398, 10, -4 }, { 66252, 10, -4 }, { 42952, 10, -4 }, { 43458, 10, -4 }, { 64588, 10, -4 }, { 60603, 10, -4 }, { 7245, 10, -3 }, { 80641, 10, -4 }, { 77513, 10, -4 }, { 77157, 10, -4 }, { 76713, 10, -4 }, { 67956, 10, -4 }, { 2869, 10, -3 }, { 2, 10, 0 }, { 55388, 10, -4 }, { 266, 10, -2 }, { 41026, 10, -4 }, { 42586, 10, -4 }, { 39451, 10, -4 }, { 47639, 10, -4 }, { 68002, 10, -4 }, { 65758, 10, -4 }, { 74418, 10, -4 }, { 73038, 10, -4 } }, y { { -10214, 10, -4 }, { -13843, 10, -4 }, { -40472, 10, -4 }, { -98, 10, -4 }, { 22698, 10, -4 }, { -30526, 10, -4 }, { 1565, 10, -3 }, { 1065, 10, -3 }, { 8979, 10, -4 }, { 932, 10, -4 }, { 2565, 10, -3 }, { 1565, 10, -3 }, { 4896, 10, -4 }, { 16399, 10, -4 }, { -8109, 10, -4 }, { 2565, 10, -3 }, { 3065, 10, -3 }, { -9768, 10, -4 }, { -14709, 10, -4 }, { 14191, 10, -4 }, { 30719, 10, -4 }, { 41065, 10, -4 }, { -24655, 10, -4 }, { 41135, 10, -4 }, { 46343, 10, -4 }, { -2873, 10, -3 }, { -46343, 10, -4 }, { 19097, 10, -4 }, { 5645, 10, -4 }, { 1795, 10, -4 }, { 24574, 10, -4 }, { 31476, 10, -4 }, { -763, 10, -4 }, { 2365, 10, -4 }, { 10556, 10, -4 }, { 12243, 10, -4 }, { 21, 10, -1 }, { 20556, 10, -4 }, { 8581, 10, -4 }, { 22972, 10, -4 }, { 44103, 10, -4 }, { 44214, 10, -4 }, { 52543, 10, -4 }, { -23068, 10, -4 }, { -31257, 10, -4 }, { -34392, 10, -4 }, { -27999, 10, -4 }, { -51362, 10, -4 }, { -49983, 10, -4 }, { -41324, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 10, 12, 12, 16, 16, 17, 21, 22, 24 }, aid2 { 20, 21, 28, 29, 30, 16, 20, 17, 21, 22, 24, 25, 25 } } } } } }, 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 { 73, 10, 1 } }, { 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 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000000000000000000000000000000162C58000306000 000000160058C1F000001E00140000000DACC19E063EC0F3D99000A803B5775400828020310220 28D9A1B864D80820FAC891B1842008609600C8C9471C89C09E8000004000120000800004800024 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/C21H23N3O3/c1-10(23-27-4)15-19(25)18-17-12-9-22-14- 7-5-6-11(16(12)14)8-13(17)21(2,3)24(18)20(15)26/h5-7,9,13,17-18,22-23H,8H2,1-4 H3/b15-10-/t13-,17+,18+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JUMMZPKHDLNUIE-KPCOWLOSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 33, 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 { 365173942, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H23N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 36542562, 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(=C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)NOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C/C(=C/1\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C 1=O)(C)C)/NOC" }, { 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 { 744, 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 { 365173942, 10, -6 } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }