PC-Compound ::= { id { id cid 56642970 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 10, 11, 15, 20, 16, 21, 22, 8, 9, 12, 7, 22, 46, 25, 10, 30, 31, 11, 28, 29, 34, 35, 32, 33, 13, 14, 17, 36, 18, 37, 16, 22, 38, 39, 40, 19, 41, 19, 42, 25, 21, 23, 24, 26, 43, 27, 44, 45, 27, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 2, top 16, bottom 22, below 38, parity any, type tetrahedral }, planar { left 7, ltop -1, lbottom 6, right 25, rtop 19, rbottom 45, 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 }, conformers { { x { { 2, 10, 0 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 132862, 10, -4 }, { 132862, 10, -4 }, { 71962, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 106603, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 132791, 10, -4 }, { 132791, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 147281, 10, -4 }, { 147281, 10, -4 } }, y { { -20173, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { -5173, 10, -4 }, { -10173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { -20173, 10, -4 }, { -5173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { -5173, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 4827, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { 9827, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { -424, 10, -4 }, { -424, 10, -4 }, { -25999, 10, -4 }, { -19097, 10, -4 }, { -4347, 10, -4 }, { -1125, 10, -3 }, { -29923, 10, -4 }, { -29923, 10, -4 }, { -16373, 10, -4 }, { 7927, 10, -4 }, { 3627, 10, -4 }, { 25653, 10, -4 }, { 1875, 10, -3 }, { -8273, 10, -4 }, { 16027, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { 16027, 10, -4 }, { 16027, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 17, 18, 20, 20, 21, 23, 24, 26 }, aid2 { 13, 14, 17, 18, 22, 19, 19, 21, 23, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 515, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B38000000000000000000000000000000000000003C6881 000000000000914000001E00180000000C1CE1980630C683620400A80235735002920800212200 1A88016EEC980F26A6C4B19F87382AE6F811DAE80790C0000E0800000000004000100000000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(E)-(4-morpholinophenyl)methyleneamino]-2,3-dihydro-1,4-b enzodioxine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(E)-[4-(4-morpholinyl)phenyl]methylideneamino]-2,3-dihydr o-1,4-benzodioxin-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro -1,4-benzodioxine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro -1,4-benzodioxine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[(E)-(4-morpholinobenzylidene)amino]-2,3-dihydro-1,4-benzo dioxin-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H21N3O4/c24-20(19-14-26-17-3-1-2-4-18(17)27-19)2 2-21-13-15-5-7-16(8-6-15)23-9-11-25-12-10-23/h1-8,13,19H,9-12,14H2,(H,22,24)/b 21-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "QWWCJHYBLNESQU-FYJGNVAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 367153206, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H21N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 36739844, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COCCN1C2=CC=C(C=C2)C=NNC(=O)C3COC4=CC=CC=C4O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1COCCN1C2=CC=C(C=C2)/C=N/NC(=O)C3COC4=CC=CC=C4O3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 724, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 367153206, 10, -6 } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }