AD1
  Mrv0541 02241213222D          

 14 15  0  0  0  0            999 V2000
   -1.4651    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2351    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  6  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07339

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1

> <INCHI_KEY>
RPHLQSHHTJORHI-SECBINFHSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.064039528259778e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.393225736686706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.31307499066666655

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092169029015633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6240891513198132

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
48.556000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

$$$$