17573032 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 35 17 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 -1 7 23 16 39 1 1 7 -1 6 28 8 29 1 1 1 5 255 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 7.9128 7.0468 6.1808 4.4487 2 5.3147 5.3147 4.4487 2.6691 2.5 4.2213 6.1808 5.3147 7.0468 7.0468 6.1808 5.3147 7.0468 7.0468 7.9128 6.1808 3.5827 6.1808 7.9128 6.1808 7.0468 2.7166 4.4487 3.5827 3.4782 7.2588 7.6574 4.7778 7.5837 8.4497 5.6438 3.1841 3.9812 6.7177 8.4497 5.6438 3.0266 2.1797 2.4066 4.9856 3.9118 4.0924 4.811 0.405 5.905 1.405 0.405 -3.7586 -3.095 -4.095 -5.595 -4.5017 -2.8926 -2.4314 0.405 -0.095 1.905 2.905 -1.595 -1.095 -0.095 -1.095 3.405 3.405 -0.095 -2.595 4.405 4.405 4.905 0.405 -4.595 -4.095 -3.1005 1.3224 2.0127 -1.405 -1.405 3.095 3.095 -0.5699 -0.5699 -2.905 4.715 4.715 0.9419 0.715 -0.1319 -5.905 -5.905 -1.8249 -2.6229 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 12 12 13 15 15 16 16 18 20 21 24 25 29 9 10 29 30 13 18 17 20 21 17 19 19 24 25 26 26 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00004100000000000000000000000016000000030600000000000000001D000001E025C000001AC0EE19E2633B690500400A1033663620082080420350428980026DEBA0D66A285731A823822A4C0910AAA1780C0300E24000110800044004800022100008800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methyleneamino]-1,2,5-oxadiazole-3-carboxamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-<I>N</I>&apos;-[(<I>E</I>)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-N'-[(E)-[3-bromanyl-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N'-[(E)-[3-bromo-4-(4-chlorobenzyl)oxy-5-ethoxy-benzylidene]amino]furazan-3-carboxamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18BrClN6O3/c1-2-28-15-8-12(9-24-25-18(22)16-19(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+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HAULVVWXOGVAOG-PGGKNCGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.03123 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18BrClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C(=CC(=C1)/C=N/N=C(\C2=NON=C2N)/N)Br)OCC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.03123 30 0 0 0 2 2 0 0 1 -1