65130 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 8 8 7 7 7 7 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 11 13 12 14 26 47 48 25 49 50 26 51 25 52 8 9 27 28 10 29 30 11 33 34 12 31 32 35 36 37 38 15 17 16 18 21 39 22 40 23 41 24 42 21 23 26 22 24 25 43 44 45 46 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 48 49 50 51 52 6.8671 3.403 7.7331 2.5369 6.001 4.269 5.135 5.135 6.001 4.269 6.001 4.269 6.8671 3.403 7.7331 4.269 6.001 2.5369 6.8671 3.403 7.7331 4.269 6.001 2.5369 3.403 6.8671 4.923 4.5244 5.3471 5.7456 4.0569 3.6584 6.2131 6.6116 5.789 5.3905 4.481 4.8796 8.27 4.8059 5.4641 2 8.27 4.8059 5.4641 2 7.7331 8.27 2.5369 2 6.001 4.269 2.5 -2.5 7 -7 7 -7 0.5 -0.5 1 -1 2 -2 3.5 -3.5 4 -4 4 -4 5.5 -5.5 5 -5 5 -5 -6.5 6.5 1.0826 0.3923 -1.0826 -0.3923 -0.4174 -1.1077 0.4174 1.1077 2.5826 1.8923 -2.5826 -1.8923 3.69 -3.69 3.69 -3.69 5.31 -5.31 5.31 -5.31 7.62 6.69 -7.62 -6.69 7.62 -7.62 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 19 20 20 15 17 16 18 21 22 23 24 21 23 22 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07BB000000000000000000000000000000000000000306000000000000000014000001E00100000000C04A19802310680400400A00222622000820800A02000088800260C980C26A284B11B823820E4C01108A80790D0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzamidine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[6-(4-amidinophenoxy)hexoxy]benzamidine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OQLKNTOKMBVBKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 354.205576 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H26N4O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 354.44604 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 118 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 354.205576 26 0 0 0 0 0 0 0 1 1