Mrv1652306071717262D          

 23 23  0  0  0  0            999 V2000
   -1.9136   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    1.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08872

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)

> <INCHI_KEY>
TZDUHAJSIBHXDL-UHFFFAOYSA-N

> <FORMULA>
C16H27NO6

> <MOLECULAR_WEIGHT>
329.393

> <EXACT_MASS>
329.183837593

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37975228649671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-{[({1-[(2-methylpropanoyl)oxy]ethoxy}carbonyl)amino]methyl}cyclohexyl)acetic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.7634692416666664

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.000695674166991

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352854024691864

> <JCHEM_PKA_STRONGEST_BASIC>
-7.146365794149963

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
81.69269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabapentin enacarbil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08872

> <SECONDARY_ACCESSION_NUMBERS>
DB04922

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gabapentin enacarbil

> <SYNONYMS>
Gabapentin enacarbil; Gabapentina enacarbilo; Gabapentine enacarbil; Gabapentinum enacarbilum

> <PRODUCTS>
Horizant

$$$$