3826
  -OEChem-10051719153D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.5944    1.6943    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.7621   -0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -2.3545    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -0.7134    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.2292    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -0.3010    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.2786    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.6898   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -1.1450   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.1233   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.4107   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    1.1738   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.2829    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.1751    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.0190   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4242    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    2.0436   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.6006    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    1.8344   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.8679    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.2590    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.4916    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.7321    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.9720    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.2273   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7757   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    2.6152    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    1.2143   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -1.3745    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.0046   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    0.4383    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    2.6323   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00465

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)

> <INCHI_KEY>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.2686

> <EXACT_MASS>
255.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993162735773549

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67060006361647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.283362963666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835179403731399

> <JCHEM_PKA_STRONGEST_BASIC>
-7.792088517190788

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
70.19450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$