Mrv0541 08221314202D          

 10  9  0  0  0  0            999 V2000
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000094

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(=O)C1=CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H

> <INCHI_KEY>
FGNUNVVTHHKDAM-UHFFFAOYSA-N

> <FORMULA>
C6H10ClNO2

> <MOLECULAR_WEIGHT>
163.602

> <EXACT_MASS>
163.040006276

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001247844861721803

> <JCHEM_AVERAGE_POLARIZABILITY>
12.843441147247937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.5854339168739813

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571960410080911

> <JCHEM_PKA_STRONGEST_BASIC>
9.767888308840712

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
33.797200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000094

> <NAME>
Guvacine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08848

> <DRUG_NAME>
Guvacine

$$$$