Mrv0541 08221314192D          

 19 18  0  0  0  0            999 V2000
    1.7147   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.6325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.8425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    2.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000649

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.[H]\C(=N/NC(N)=N)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2N4.C2H4O2/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12;1-2(3)4/h1-4H,(H4,11,12,14);1H3,(H,3,4)/b13-4+;

> <INCHI_KEY>
MCSPBPXATWBACD-GAYQJXMFSA-N

> <FORMULA>
C10H12Cl2N4O2

> <MOLECULAR_WEIGHT>
291.134

> <EXACT_MASS>
290.033731062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9382931607088357

> <JCHEM_AVERAGE_POLARIZABILITY>
21.377609238850205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(E)-[(2,6-dichlorophenyl)methylidene]amino]guanidine; acetic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.1753323043333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.90993151022751

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.555251297499368

> <JCHEM_PKA_STRONGEST_BASIC>
8.181995110748797

> <JCHEM_POLAR_SURFACE_AREA>
74.26

> <JCHEM_REFRACTIVITY>
79.0603

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000649

> <NAME>
Guanabenz Acetate

> <DRUG_DRUGBANK_ID>
DB00629

> <DRUG_NAME>
Guanabenz

> <CAS_NUMBER>
23256-50-0

> <UNII>
443O19GK1A

$$$$