198695
  -OEChem-12152013143D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.4651   -1.7789    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.5321    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -0.1762   -0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -0.2386    0.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.4351    0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647   -1.1333   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    1.2128   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -1.0809    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.3106    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    0.3436    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.4564   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -0.6109    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    0.8409   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -0.0485    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    0.8790    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -0.8707   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -2.1509   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.8829    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.5514   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -1.7443   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.4462    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.0746    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    2.3363    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106    0.3709    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.6621   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.7072   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.3883    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.2205   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    1.6032   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684   -0.8278    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C([C@H]1CCC(=O)N1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1

> <INCHI_KEY>
GOWRRBABHQUJMX-MRVPVSSYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2486280827221596e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.689498071739056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(piperidine-1-carbonyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.3988940530000002

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.30080263134607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.648059787757278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1608253223253313

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
51.84540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$