PC-Compound ::= { id { id cid 9611638 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 20, 21, 22, 22, 22 }, aid2 { 10, 14, 22, 16, 34, 19, 6, 19, 33, 21, 10, 12, 18, 9, 11, 19, 10, 23, 12, 24, 25, 15, 17, 21, 16, 20, 16, 26, 20, 27, 28, 29, 30, 31, 32, 35, 36, 37 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 21, rtop 13, rbottom 32, 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 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 6621, 10, -3 }, { 6001, 10, -3 }, { 5381, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 } }, y { { 425, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 425, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { 525, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -525, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { -356, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { -344, 10, -2 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 11, 13, 13, 14, 14, 15, 17 }, aid2 { 10, 12, 9, 11, 10, 12, 15, 17, 16, 20, 16, 20 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 405, 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 4 }, { 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 2 }, { 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 '00000371C07B3000001000000000000000000000000000000000306000 000000000000014000001E0058080001AC04C19806320680620600A80231731000920800242004 1A8801268CF80D26B286B51B80712364C8110BBB9798C8108E600001100000C000C00002200001 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 "3-bromo-N-[(E)-(3-hydroxy-4-methoxy-phenyl)methyleneamino]-4 -methyl-benzamide" }, { 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 "3-bromo-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]- 4-methylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-bromo-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]- 4-methylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-bromanyl-N-[(E)-(4-methoxy-3-oxidanyl-phenyl)methylideneam ino]-4-methyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-bromo-N-[(E)-(3-hydroxy-4-methoxy-benzylidene)amino]-4-met hyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C16H15BrN2O3/c1-10-3-5-12(8-13(10)17)16(21)19-18-9- 11-4-6-15(22-2)14(20)7-11/h3-9,20H,1-2H3,(H,19,21)/b18-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "NICGUCMKKKUIRK-GIJQJNRQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 35, 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 { 362026604, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H15BrN2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3632059, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C=C(C=C1)C(=O)NN=CC2=CC(=C(C=C2)OC)O)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C=C(C=C1)C(=O)N/N=C/C2=CC(=C(C=C2)OC)O)Br" }, { 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 { 709, 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 { 362026604, 10, -6 } } }, count { heavy-atom 22, 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 35 } }