Mrv1909 02212016462D          

 14 15  0  0  0  0            999 V2000
    0.2754    0.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2629   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.4245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5322   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    0.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5322    1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
  2 12  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03409

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@H](N[C@@]1([H])CCCC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
CQYBNXGHMBNGCG-FXQIFTODSA-N

> <FORMULA>
C9H15NO2

> <MOLECULAR_WEIGHT>
169.2209

> <EXACT_MASS>
169.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017318048131420571

> <JCHEM_AVERAGE_POLARIZABILITY>
18.025093803733306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.2837219080152387

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0904329684781424

> <JCHEM_PKA_STRONGEST_BASIC>
11.641950962391657

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
44.2775

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03409

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Octahydroindole-2-carboxylic acid

> <SYNONYMS>
(2S,3aS,7aS)-2-Carboxyoctahydroindole; (2S,3aS,7aS)-Octahydroindole-2-carboxylic acid; Perindopril impurity A

$$$$