BL7
  Mrv0541 02241213272D          

 21 24  0  0  0  0            999 V2000
   -0.5021   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2986   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07470

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1

> <INCHI_KEY>
DOMYOVZXZIZTRD-QGZVFWFLSA-N

> <FORMULA>
C17H14N2O2

> <MOLECULAR_WEIGHT>
278.3053

> <EXACT_MASS>
278.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.119207030736357e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.286607494144356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.366103432

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.535484822490105

> <JCHEM_PKA_STRONGEST_BASIC>
2.2540439279566766

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
82.20390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

$$$$