PC-Compound ::= { id { id cid 6111166 }, 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 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 27, 12, 28, 13, 29, 16, 23, 30, 22, 16, 17, 35, 9, 22, 43, 19, 14, 15, 16, 12, 13, 14, 15, 31, 32, 22, 33, 34, 19, 20, 21, 26, 24, 36, 25, 37, 24, 25, 38, 39, 40, 41, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 19, rtop 18, rbottom 26, parity same, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 } }, y { { -55, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -1, 10, 0 }, { 5, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 5, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { -6, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 6, 10, 0 }, { -269, 10, -2 }, { -269, 10, -2 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -131, 10, -2 }, { 238, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 }, { 562, 10, -2 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 181, 10, -2 }, { -54631, 10, -4 }, { -631, 10, -2 }, { -65369, 10, -4 }, { -34631, 10, -4 }, { -369, 10, -2 }, { -45369, 10, -4 }, { -45369, 10, -4 }, { -369, 10, -2 }, { -34631, 10, -4 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 18, 18, 20, 21, 23, 23 }, aid2 { 14, 15, 12, 13, 14, 15, 20, 21, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 577, 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 7 }, { 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 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 '00000371E07B3800000000000000000000000000000000000000306000 000000000000014000001E00180000000C0CC19806320682E20400A80321721000920800242000 1A8881BE8CD80D67B284B53B94312A65DE158AA987BAFC9ECE2000010800004000400002100000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene ]hydrazino]-2-oxo-ethyl]benzamide" }, { 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 "3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene ]hydrazinyl]-2-oxoethyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene ]hydrazinyl]-2-oxoethyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3,4,5-trimethoxy-N-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene ]hydrazinyl]-2-oxidanylidene-ethyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-keto-2-[(N'E)-N '-[1-(4-methoxyphenyl)ethylidene]hydrazino]ethyl]-3,4,5-trimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H25N3O6/c1-13(14-6-8-16(27-2)9-7-14)23-24-19(25) 12-22-21(26)15-10-17(28-3)20(30-5)18(11-15)29-4/h6-11H,12H2,1-5H3,(H,22,26)(H, 24,25)/b23-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "QNVVQDCRMKQMPB-YDZHTSKRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 23, 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 { 415174336, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H25N3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4154397, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=NNC(=O)CNC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C2=CC=C(C=C2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C/C(=N\NC(=O)CNC(=O)C1=CC(=C(C(=C1)OC)OC)OC)/C2=CC=C(C=C2)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 { 108, 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 { 415174336, 10, -6 } } }, count { heavy-atom 30, 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 4 } }