LK7
  Mrv0541 02241213522D          

 22 23  0  0  0  0            999 V2000
   -2.1530   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240    0.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9600   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9600    1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  3  1  6  0  0  0
  4  5  2  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 22  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08110

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1

> <INCHI_KEY>
ZYKSDPVHVMSKIL-IIHMJNQGSA-N

> <FORMULA>
C14H19NO4

> <MOLECULAR_WEIGHT>
265.305

> <EXACT_MASS>
265.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01593967340875771

> <JCHEM_AVERAGE_POLARIZABILITY>
27.687483650647536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.6229416739999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5612436175656645

> <JCHEM_PKA_STRONGEST_BASIC>
0.9006242896337642

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
71.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

$$$$