Mrv0541 08221314202D          

 16 15  0  0  0  0            999 V2000
    2.1434   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.0000    0.0000 Cl  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
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  4  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018166

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC(=N)N=C(O)CC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H

> <INCHI_KEY>
DGFYECXYGUIODH-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl3N3O

> <MOLECULAR_WEIGHT>
282.554

> <EXACT_MASS>
280.988945078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.24774017101702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,6-dichlorophenyl)ethanimidic acid hydrochloride

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.5259061551688694

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.0813251885981856

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000146335

> <JCHEM_POLAR_SURFACE_AREA>
82.46000000000001

> <JCHEM_REFRACTIVITY>
70.1558

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanfacina hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guanfacine hydrochloride

> <CAS>
29520-14-7

$$$$