60196366
  -OEChem-04262404452D

 47 46  0     0  0  0  0  0  0999 V2000
    3.4641    1.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 27  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  2  0  0  0  0
  9 44  1  0  0  0  0
 10 27  2  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBQAAABrAShmAIxBoBABACgAiJiIACCCACgIAQIiAAmDLgMJqKEsRuCOCDlwBEIqheQ0AAOIAAAEAAABABAAAAgAAAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-bromo-4-[3-(2-bromo-4-carbamimidoyl-phenoxy)propoxy]benzamidine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-bromanyl-4-[3-(2-bromanyl-4-carbamimidoyl-phenoxy)propoxy]benzenecarboximidamide;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-amidino-2-bromo-phenoxy)propoxy]-3-bromo-benzamidine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
ULUQHVAAGGTBSD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
541.93096

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20Br2Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
543.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.93301

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  18  8
15  17  8
15  19  8
16  22  8
17  23  8
18  24  8
19  25  8
20  22  8
20  24  8
21  23  8
21  25  8

$$$$