60196366 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 35 35 17 17 8 8 7 7 7 7 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 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 16 17 46 47 12 14 13 15 26 40 41 27 42 43 26 44 27 45 12 13 28 29 30 31 32 33 16 18 17 19 22 23 24 34 25 35 22 24 26 23 25 27 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 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 3.4641 0 10.3312 10.3312 3.4641 1.732 6.9282 2.5981 7.7942 0.866 2.5981 3.4641 2.5981 4.3301 1.732 4.3301 0.866 5.1962 2.5981 6.0622 1.732 5.1962 0.866 6.0622 2.5981 6.9282 1.732 1.9875 2.386 4.0747 3.6762 3.2087 2.8101 5.1962 3.135 5.1962 0.3291 6.5991 3.135 7.4651 6.3913 2.5981 3.135 8.3312 0.866 11.3312 11.3312 1.31 7.31 6.715 4.215 3.31 6.31 0.31 10.81 1.81 10.81 4.81 4.31 5.81 2.81 7.31 1.81 7.81 3.31 7.81 1.81 9.31 1.31 8.81 2.81 8.81 1.31 10.31 4.9177 4.2274 4.2023 4.8926 5.7023 6.3926 3.93 7.5 0.69 9.12 3.12 9.12 0 0 11.43 10.5 1.5 11.43 6.715 4.215 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 16 17 18 19 20 20 21 21 16 18 17 19 22 23 24 25 22 24 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07BB000061800000000000000000000000000000000306000000000000000014000001E0050000001AC04A19802310680400400A00222622000820800A02004088800260CB80C26A284B11B823820E5C01108AA1790D0000E20000010000004004000002000000800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-4-[3-(2-bromo-4-carbamimidoyl-phenoxy)propoxy]benzamidine;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-bromanyl-4-[3-(2-bromanyl-4-carbamimidoyl-phenoxy)propoxy]benzenecarboximidamide;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-amidino-2-bromo-phenoxy)propoxy]-3-bromo-benzamidine;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18Br2N4O2.2ClH/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;;/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULUQHVAAGGTBSD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 541.93096 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20Br2Cl2N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.93301 27 0 0 0 0 0 0 0 3 -1