GF7
  Mrv0541 02241213402D          

 19 20  0  0  0  0            999 V2000
    2.4385   -1.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.5496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7342    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 19  1  6  0  0  0
 15 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07825

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C(=O)C1)C1=CC=C(C=C1)C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
SQGYWRZISBCKMW-JTQLQIEISA-N

> <FORMULA>
C13H13NO4

> <MOLECULAR_WEIGHT>
247.2466

> <EXACT_MASS>
247.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995778352485089

> <JCHEM_AVERAGE_POLARIZABILITY>
25.125654206956618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.23832470800000008

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.108528692861245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6256661568755204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105272518202368

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
63.42090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$