MXT
  Mrv0541 02241213572D          

 18 19  0  0  0  0            999 V2000
   -0.5683    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08227

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

> <INCHI_KEY>
ZHMZILPINCAHPK-UHFFFAOYSA-N

> <FORMULA>
C13H22N2O3

> <MOLECULAR_WEIGHT>
254.3254

> <EXACT_MASS>
254.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4766947971200886e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43974099313693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.11358167766666671

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741969540709816

> <JCHEM_PKA_STRONGEST_BASIC>
2.3942002718240043

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
67.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE

$$$$