Mrv0541 07211320122D          

  9  9  0  0  0  0            999 V2000
   -2.3866    3.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08848

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
QTDZOWFRBNTPQR-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001247844861721803

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847179589380715

> <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

> <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>
33.7972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guvacine

> <SALTS>
Guvacine hydrochloride

$$$$