7408451
  -OEChem-02212011463D

 27 28  0     1  0  0  0  0  0999 V2000
    2.3776    1.0082   -1.3220 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.9803   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.2822    0.3437 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.6852    0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7229   -0.8096    0.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7674   -0.8676    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    0.4226    0.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2951    1.1351    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -1.4324   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    0.4750   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -1.0408   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.1224   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.0422    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -1.3437    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.2587    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.2982   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -1.8100    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.8519    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    0.9609    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.2255    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.8830    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -2.5244   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -1.1264   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.8682   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.7319   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -1.4475   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.4823   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB03409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQYBNXGHMBNGCG-FXQIFTODSA-N/SDF?record_type=3d

> <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

$$$$