11974 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 35 35 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 23 14 15 10 12 11 13 24 38 39 25 40 41 24 42 25 43 10 11 26 27 28 29 30 31 14 16 15 17 20 21 22 32 23 33 20 22 24 21 23 25 34 35 36 37 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 5.4641 2 5.4641 3.732 8.9282 4.5981 9.7942 2.866 4.5981 5.4641 4.5981 6.3301 3.732 6.3301 2.866 7.1962 4.5981 8.0622 3.732 7.1962 2.866 8.0622 4.5981 8.9282 3.732 3.9875 4.386 6.0747 5.6762 5.2087 4.8101 7.1962 5.135 7.1962 2.3291 8.5991 5.135 9.4651 8.3913 4.5981 5.135 10.3312 2.866 -4.405 1.595 -2.405 0.595 -5.405 5.095 -3.905 5.095 -0.905 -1.405 0.095 -2.905 1.595 -3.905 2.095 -2.405 2.095 -3.905 3.595 -4.405 3.095 -2.905 3.095 -4.405 4.595 -0.7973 -1.4876 -1.5127 -0.8224 -0.0127 0.6776 -1.785 1.785 -5.025 3.405 -2.595 3.405 -5.715 -5.715 5.715 4.785 -4.215 5.715 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 16 17 18 18 19 19 14 16 15 17 20 21 22 23 20 22 21 23 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 4 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 00000371E07BB000001800000000000000000000000000000000306000000000000000014000001E0050000001AC04A19802310680400400A00222622000820800A02004088800260CB80C26A284B11B823820E5C01108AA1790D0000E20000010000004004000002000000800000000000000 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18Br2N4O2/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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMJFVGRUYJHMCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.97760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18Br2N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.2 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 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 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 2021.10.14 467.97965 25 0 0 0 0 0 0 0 1 1