PC-Compounds ::= { { id { id cid 2179847 }, 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, 53, 54, 55, 56 }, element { o, o, o, o, o, o, o, n, n, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 11, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 14, 15, 27, 29, 11, 11, 12, 12, 13, 15, 17, 27, 47, 21, 29, 48, 30, 31, 14, 18, 19, 16, 22, 23, 18, 20, 40, 20, 41, 42, 24, 25, 24, 43, 25, 44, 45, 46, 27, 30, 32, 29, 31, 33, 34, 36, 35, 49, 38, 50, 37, 51, 37, 52, 39, 53, 54, 39, 55, 56 }, order { single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 90084, 10, -4 }, { 45981, 10, -4 }, { 13592, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 15592, 10, -3 }, { 14092, 10, -3 }, { 90084, 10, -4 }, { 54641, 10, -4 }, { 13592, 10, -3 }, { 2866, 10, -3 }, { 15092, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 10592, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 12592, 10, -3 }, { 11092, 10, -3 }, { 11092, 10, -3 }, { 12092, 10, -3 }, { 12092, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 15092, 10, -3 }, { 14092, 10, -3 }, { 2866, 10, -3 }, { 15592, 10, -3 }, { 3732, 10, -3 }, { 15592, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 16592, 10, -3 }, { 2, 10, 0 }, { 16592, 10, -3 }, { 17092, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10782, 10, -3 }, { 10782, 10, -3 }, { 12402, 10, -3 }, { 12402, 10, -3 }, { 54641, 10, -4 }, { 13902, 10, -3 }, { 4269, 10, -3 }, { 15282, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 16902, 10, -3 }, { 14631, 10, -4 }, { 16902, 10, -3 }, { 17712, 10, -3 } }, y { { -3227, 10, -4 }, { -179, 10, -4 }, { -125, 10, -2 }, { -5179, 10, -4 }, { -5179, 10, -4 }, { -2982, 10, -3 }, { -2116, 10, -3 }, { 12868, 10, -4 }, { 1482, 10, -3 }, { 4821, 10, -4 }, { -179, 10, -4 }, { -2116, 10, -3 }, { 9821, 10, -4 }, { -179, 10, -4 }, { 4821, 10, -4 }, { 4821, 10, -4 }, { 9821, 10, -4 }, { 1482, 10, -3 }, { -5179, 10, -4 }, { -179, 10, -4 }, { 4821, 10, -4 }, { 13481, 10, -4 }, { -384, 10, -3 }, { 13481, 10, -4 }, { -384, 10, -3 }, { 1482, 10, -3 }, { 9821, 10, -4 }, { -384, 10, -3 }, { -384, 10, -3 }, { 9821, 10, -4 }, { -125, 10, -2 }, { 2482, 10, -3 }, { 4821, 10, -4 }, { 1482, 10, -3 }, { 2982, 10, -3 }, { -125, 10, -2 }, { 2482, 10, -3 }, { 4821, 10, -4 }, { -384, 10, -3 }, { 21021, 10, -4 }, { -1138, 10, -3 }, { -3279, 10, -4 }, { 1885, 10, -3 }, { -9209, 10, -4 }, { 1885, 10, -3 }, { -9209, 10, -4 }, { 21021, 10, -4 }, { 1019, 10, -3 }, { 2792, 10, -3 }, { 1019, 10, -3 }, { 1172, 10, -3 }, { 3602, 10, -3 }, { -17869, 10, -4 }, { 2792, 10, -3 }, { 1019, 10, -3 }, { -384, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 13, 13, 14, 16, 16, 17, 17, 19, 21, 21, 22, 23, 26, 26, 28, 28, 30, 31, 32, 33, 34, 35, 36, 38 }, aid2 { 14, 15, 13, 15, 14, 18, 19, 22, 23, 18, 20, 20, 24, 25, 24, 25, 30, 32, 31, 33, 34, 36, 35, 38, 37, 37, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 915, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BB8000000000000000000000000000001600000003060 C180000000005801F400001E00140000000C0C819E0030C6B2D85440A903A57257048288202F62 20289821B76CDA0E26BAC4F5FB8F3DA8E4D411D8E9C7BCD9239E08400000040210001080000008 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-y l]phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[[(2-nitrophenyl)-oxomethyl]amino]-1,3-ben zoxazol-2-yl]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxa zol-2-yl]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-y l]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[(2-nitrophenyl)carbonylamino]-1,3-benzoxa zol-2-yl]phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-nitro-N-[4-[5-[(2-nitrobenzoyl)amino]-1,3-benzoxazol-2-y l]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H17N5O7/c33-25(19-5-1-3-7-22(19)31(35)36)28-17 -11-9-16(10-12-17)27-30-21-15-18(13-14-24(21)39-27)29-26(34)20-6-2-4-8-23(20)3 2(37)38/h1-15H,(H,28,33)(H,29,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RVUZCBXRLIGBEL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.11279790" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H17N5O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(= O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(= O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 176, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.11279790" } }, count { heavy-atom 39, 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 } } }