Mrv1909 02062023132D          

 16 15  0  0  0  0            999 V2000
    4.4052    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.0425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000509

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC(=N)NC(=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>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9779610188942207

> <JCHEM_AVERAGE_POLARIZABILITY>
22.43986771506134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.7370317963333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.637576399951366

> <JCHEM_PKA_STRONGEST_BASIC>
8.64759452831

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
69.63409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000509

> <NAME>
Guanfacine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01018

> <DRUG_NAME>
Guanfacine

> <CAS_NUMBER>
29110-48-3

> <UNII>
PML56A160O

$$$$