9883933
  -OEChem-10051723593D

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    0.8771   -0.0208    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.5210   -0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    0.7013    0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.0952    0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -0.3898   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.2448    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.2667   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -2.5229    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -2.5448   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -3.3562    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    0.2586    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    0.7408   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    1.6254   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.8812    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.7526    0.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2252    2.9212   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -1.2004   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    0.1143    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -2.3624    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   -1.3077   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -0.6780    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TZDUHAJSIBHXDL-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$