PC-Compound ::= { id { id cid 4455971 }, 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 }, element { br, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 13, 20, 14, 33, 17, 34, 20, 32, 11, 11, 10, 32, 46, 26, 29, 15, 18, 20, 16, 21, 15, 17, 35, 22, 26, 19, 19, 36, 37, 24, 38, 25, 39, 27, 28, 32, 25, 40, 41, 30, 42, 31, 43, 30, 31, 44, 45, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 26, rtop 16, rbottom 41, parity any, 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 }, conformers { { x { { 106603, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 83913, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 92573, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -475, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { -537, 10, -2 }, { -144, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 6, 10, -2 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 12, 12, 13, 13, 14, 14, 16, 17, 18, 21, 22, 23, 23, 24, 27, 28, 29, 29 }, aid2 { 26, 15, 18, 16, 21, 15, 17, 22, 19, 19, 24, 25, 27, 28, 25, 30, 31, 30, 31 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 739, 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 8 }, { 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 8 }, { 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 '00000371E07B38000010000000000000000000000000000000003060C0 000000000000015000001E005C000001AC0CC1980632CE80724400A90235F35B00920800242204 3A880126ECFA0D26B284B59B823B22E4C8110AEB97DAED3CDE2810011000084000502002200010 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 "[4-bromo-2-[[(4-nitrobenzoyl)hydrazono]methyl]phenyl] 3,4-dimethoxybenzoate" }, { 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 "3,4-dimethoxybenzoic acid [4-bromo-2-[[[(4-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-bromo-2-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-bromanyl-2-[[(4-nitrophenyl)carbonylhydrazinylidene]methy l]phenyl] 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3,4-dimethoxybenzoic acid [4-bromo-2-[[(4-nitrobenzoyl)hydrazono]methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C23H18BrN3O7/c1-32-20-9-5-15(12-21(20)33-2)23(29)34 -19-10-6-17(24)11-16(19)13-25-26-22(28)14-3-7-18(8-4-14)27(30)31/h3-13H,1-2H3, (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ASLWTPVIGANHCD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 47, 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 { 527032812, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C23H18BrN3O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 52830892, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)C=NNC(=O)C3=CC=C(C=C3 )[N+](=O)[O-])OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)C=NNC(=O)C3=CC=C(C=C3 )[N+](=O)[O-])OC" }, { 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 { 132, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 527032812, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }