11974
  -OEChem-04192422172D

 43 44  0     0  0  0  0  0  0999 V2000
    5.4641   -4.4050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 24  2  0  0  0  0
  7 42  1  0  0  0  0
  8 25  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBQAAABrAShmAIxBoBABACgAiJiIACCCACgIAQIiAAmDLgMJqKEsRuCOCDlwBEIqheQ0AAOIAAAEAAABABAAAAgAAAIAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
GMJFVGRUYJHMCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
469.97760

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Br2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
470.2

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.97965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
13  17  8
14  20  8
15  21  8
16  22  8
17  23  8
18  20  8
18  22  8
19  21  8
19  23  8

$$$$