LG7
  Mrv0541 02241213512D          

 25 28  0  0  0  0            999 V2000
    2.7292    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    1.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0474    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    2.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    1.8091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0067    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 23  3  0  0  0  0
 10 19  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08087

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=CC=C(C#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

> <INCHI_KEY>
NHBIWLQQJPSMNP-CABCVRRESA-N

> <FORMULA>
C17H13N3O3

> <MOLECULAR_WEIGHT>
307.3034

> <EXACT_MASS>
307.095691297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0001421514111919242

> <JCHEM_AVERAGE_POLARIZABILITY>
30.885827840702554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9707191986666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051013910287667

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.847458710162043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.100992856972699

> <JCHEM_POLAR_SURFACE_AREA>
84.64

> <JCHEM_REFRACTIVITY>
81.3931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE

$$$$