PC-Compounds ::= { { id { id cid 17573032 }, 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 }, element { br, cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 29 }, aid2 { 18, 26, 12, 14, 13, 22, 9, 10, 7, 23, 28, 28, 45, 46, 29, 30, 30, 47, 48, 13, 18, 17, 15, 31, 32, 20, 21, 17, 19, 23, 33, 19, 34, 24, 35, 25, 36, 27, 37, 38, 39, 26, 40, 26, 41, 42, 43, 44, 29, 30 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 23, rtop 16, rbottom 39, parity same, type planar }, planar { left 7, ltop -1, lbottom 6, right 28, rtop 8, rbottom 29, parity same, 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 }, conformers { { x { { 79128, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 42213, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 27166, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 84497, 10, -4 }, { 56438, 10, -4 }, { 31841, 10, -4 }, { 39812, 10, -4 }, { 67177, 10, -4 }, { 84497, 10, -4 }, { 56438, 10, -4 }, { 30266, 10, -4 }, { 21797, 10, -4 }, { 24066, 10, -4 }, { 49856, 10, -4 }, { 39118, 10, -4 }, { 40924, 10, -4 }, { 4811, 10, -3 } }, y { { 405, 10, -3 }, { 5905, 10, -3 }, { 1405, 10, -3 }, { 405, 10, -3 }, { -37586, 10, -4 }, { -3095, 10, -3 }, { -4095, 10, -3 }, { -5595, 10, -3 }, { -45017, 10, -4 }, { -28926, 10, -4 }, { -24314, 10, -4 }, { 405, 10, -3 }, { -95, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { -95, 10, -3 }, { -2595, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { 4905, 10, -3 }, { 405, 10, -3 }, { -4595, 10, -3 }, { -4095, 10, -3 }, { -31005, 10, -4 }, { 13224, 10, -4 }, { 20127, 10, -4 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -2905, 10, -3 }, { 4715, 10, -3 }, { 4715, 10, -3 }, { 9419, 10, -4 }, { 715, 10, -3 }, { -1319, 10, -4 }, { -5905, 10, -3 }, { -5905, 10, -3 }, { -18249, 10, -4 }, { -26229, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 10, 12, 12, 13, 15, 15, 16, 16, 18, 20, 21, 24, 25, 29 }, aid2 { 9, 10, 29, 30, 13, 18, 17, 20, 21, 17, 19, 19, 24, 25, 26, 26, 30 } } } } } }, 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 { 593, 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 8 }, { 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 '00000371E07BB0000410000000000000000000000001600000003060 0000000000000001D000001E025C000001AC0EE19E2633B690500400A103366362008208042035 0428980026DEBA0D66A285731A823822A4C0910AAA1780C0300E24000110800044004800022100 008800000000000000'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 "4-amino-N '-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methyleneamino]-1, 2,5-oxadiazole-3-carboxamidine" }, { 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 "4-amino-N '-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1 ,2,5-oxadiazole-3-carboximidamide" }, { 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 "4-amino-N'-[(E)-[3-bromo-4-[(4-chloroph enyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidam ide" }, { 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 "4-amino-N '-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1 ,2,5-oxadiazole-3-carboximidamide" }, { 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 "4-azanyl-N '-[(E)-[3-bromanyl-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methylideneamin o]-1,2,5-oxadiazole-3-carboximidamide" }, { 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 "4-amino-N '-[(E)-[3-bromo-4-(4-chlorobenzyl)oxy-5-ethoxy-benzylidene]amino]furazan-3-car boxamidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18BrClN6O3/c1-2-28-15-8-12(9-24-25-18(22)16-1 9(23)27-30-26-16)7-14(20)17(15)29-10-11-3-5-13(21)6-4-11/h3-9H,2,10H2,1H3,(H2, 22,25)(H2,23,27)/b24-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HAULVVWXOGVAOG-PGGKNCGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 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 "492.03123" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18BrClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C(=CC(=C1)/C=N/N=C(\C2=NON=C2N)/N)Br)OCC3=CC=C(C=C 3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 134, 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 "492.03123" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }