PC-Compounds ::= { { id { id cid 61015228 }, 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 }, element { cl, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 6, 7, 8, 8, 10, 13, 22, 11, 12, 15, 19, 28, 29, 11, 14, 12, 15, 17, 18, 16, 23, 16, 24, 19, 25, 20, 21, 21, 26, 27 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 83969, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 78133, 10, -4 }, { 78133, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 325, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 547, 10, -4 }, { -15547, 10, -4 }, { -275, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { 63, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 63, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 7, 10, 10, 11, 12, 13, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 6, 7, 11, 12, 11, 14, 12, 15, 17, 18, 16, 16, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 396, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C073B0000400000000000000000000000001600000003060 0000000000005801F400001C0214000000080A81162030C0B2D04000A101246243008200042117 0028982020769A0860E2C1D3D1D42408609080C8C807100000000000C000040000300001800008 000060000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-chloro-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3- diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-chloro-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3- diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-chloro-3-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benz ene-1,3-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-chloro-3-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3 -diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-chloranyl-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1 ,3-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5-amino-2-chloro-phenyl)-(7-nitrobenzofurazan-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H8ClN5O3/c13-7-2-1-6(14)5-9(7)15-8-3-4-10(18(1 9)20)12-11(8)16-21-17-12/h1-5,15H,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HHHDGUXWBVJQRE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.0315668" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H8ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.67" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1N)NC2=CC=C(C3=NON=C23)[N+](=O)[O-])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1N)NC2=CC=C(C3=NON=C23)[N+](=O)[O-])Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.0315668" } }, count { heavy-atom 21, 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 -1 } } }