PC-Compound ::= { id { id cid 2800492 }, 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 }, element { br, cl, cl, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 8, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 17, 18, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27 }, aid2 { 17, 26, 28, 14, 24, 15, 25, 19, 21, 11, 11, 19, 21, 30, 16, 20, 21, 31, 14, 15, 19, 16, 17, 18, 18, 29, 22, 23, 26, 32, 27, 33, 34, 35, 36, 37, 38, 39, 28, 28, 40 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 49272, 10, -4 } }, y { { -4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -4, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -462, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -30369, 10, -4 }, { -281, 10, -2 }, { -19631, 10, -4 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 20, 20, 22, 23, 26, 27 }, aid2 { 14, 15, 16, 17, 18, 18, 22, 23, 26, 27, 28, 28 } } } } } }, 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 { 595, 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 6 }, { 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 4 }, { 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 '00000371C07B3800061000000000000000000000000000000000306000 000000000000014000001E0254000001AC0E81982233C682D04400890225525300820800252704 288A41056EEA8E2736C5B79B8531686FF57748EB37BCE82C8E005040580308140400A080B00610 2808000000000000'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-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-ni tro-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-bromo-N-[(3,4-dichloroanilino)-oxomethyl]-2,6-dimethoxy-5- nitrobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-ni trobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-bromanyl-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5 -nitro-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-ni tro-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/C16H12BrCl2N3O6/c1-27-13-8(17)6-11(22(25)26)14(28-2 )12(13)15(23)21-16(24)20-7-3-4-9(18)10(19)5-7/h3-6H,1-2H3,(H2,20,21,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PZKJWTKKAVWHFO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 46, 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 { 490928653, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H12BrCl2N3O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49309298, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)C(=O)NC(=O)NC2=CC(=C(C=C2 )Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)C(=O)NC(=O)NC2=CC(=C(C=C2 )Cl)Cl" }, { 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 { 123, 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 { 490928653, 10, -6 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }