PC-Compounds ::= { { id { id cid 56603957 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 35, 35, 35 }, aid2 { 16, 20, 33, 35, 27, 33, 34, 54, 34, 13, 18, 37, 14, 18, 18, 33, 44, 21, 27, 45, 26, 27, 46, 14, 15, 17, 16, 36, 19, 19, 38, 39, 22, 23, 24, 25, 24, 40, 25, 41, 42, 43, 28, 30, 29, 47, 31, 34, 32, 48, 32, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 77482, 10, -4 }, { 83312, 10, -4 }, { 149591, 10, -4 }, { 4001, 10, -3 }, { 134591, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 118755, 10, -4 }, { 118755, 10, -4 }, { 134591, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 109292, 10, -4 }, { 109292, 10, -4 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 124591, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 139591, 10, -4 }, { 1403, 10, -3 }, { 154591, 10, -4 }, { 100632, 10, -4 }, { 120681, 10, -4 }, { 100632, 10, -4 }, { 86602, 10, -4 }, { 65991, 10, -4 }, { 80021, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 137691, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 149221, 10, -4 }, { 157691, 10, -4 }, { 15996, 10, -3 }, { 5369, 10, -4 } }, y { { 0, 10, 0 }, { 57674, 10, -4 }, { 39014, 10, -4 }, { 52674, 10, -4 }, { 30353, 10, -4 }, { 72674, 10, -4 }, { 72674, 10, -4 }, { 55721, 10, -4 }, { 39626, 10, -4 }, { 47674, 10, -4 }, { 37674, 10, -4 }, { 37674, 10, -4 }, { 52674, 10, -4 }, { 42674, 10, -4 }, { 57674, 10, -4 }, { 52674, 10, -4 }, { 37674, 10, -4 }, { 47674, 10, -4 }, { 42674, 10, -4 }, { 52674, 10, -4 }, { 42674, 10, -4 }, { 57674, 10, -4 }, { 42674, 10, -4 }, { 52674, 10, -4 }, { 37674, 10, -4 }, { 42674, 10, -4 }, { 42674, 10, -4 }, { 52674, 10, -4 }, { 57674, 10, -4 }, { 37674, 10, -4 }, { 52674, 10, -4 }, { 42674, 10, -4 }, { 39014, 10, -4 }, { 67674, 10, -4 }, { 30353, 10, -4 }, { 63874, 10, -4 }, { 61614, 10, -4 }, { 31474, 10, -4 }, { 39574, 10, -4 }, { 63874, 10, -4 }, { 39574, 10, -4 }, { 55774, 10, -4 }, { 31474, 10, -4 }, { 53043, 10, -4 }, { 31474, 10, -4 }, { 31474, 10, -4 }, { 55774, 10, -4 }, { 31474, 10, -4 }, { 55774, 10, -4 }, { 39574, 10, -4 }, { 27253, 10, -4 }, { 24984, 10, -4 }, { 33453, 10, -4 }, { 78874, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 13, 13, 14, 15, 16, 17, 20, 20, 21, 21, 22, 23, 26, 26, 28, 29, 30, 31 }, aid2 { 13, 18, 14, 18, 14, 15, 17, 16, 19, 19, 22, 23, 24, 25, 24, 25, 28, 30, 29, 31, 32, 32 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 731, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 7 }, { 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 '00000371E07BB8000400000000000000000000000001600000003060 C000000000005801F400001E00100800000C0C819E0233DEB6C99600A80324F27C0082882DA532 A0099921367CD98C6EB2C4BD9B967928EED51B48F9A7BCD8238E00400042000000200080008400 000040000000000000'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 "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy] phenyl]carbamoylamino]benzoic acid;chloride" }, { 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 "3-[[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy ]anilino]-oxomethyl]amino]benzoic acid;chloride" }, { 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 "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5- yl]oxy]phenyl]carbamoylamino]benzoic acid;chloride" }, { 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 "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy] phenyl]carbamoylamino]benzoic acid;chloride" }, { 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 "3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy] phenyl]carbamoylamino]benzoic acid;chloride" }, { 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 "3-[[4-[[2-(carbomethoxyamino)-3H-benzimidazol-5-yl]oxy]phe nyl]carbamoylamino]benzoic acid;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H19N5O6.ClH/c1-33-23(32)28-21-26-18-10-9-17(12 -19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30;/h2-12 H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32);1H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LIRNSPSAYSNIME-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.1023860" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19ClN5O6-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC (=C4)C(=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 "COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC (=C4)C(=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 { 155, 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 "496.1023860" } }, count { heavy-atom 35, 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 2, tautomers -1 } } }