9837243
  -OEChem-10051720483D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.1860   -2.5917   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    2.4513   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -0.4363   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.9828   -2.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.7039    0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5697    0.3482    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.8434   -0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -0.1881   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.1392    0.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3797   -1.7190   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.9167    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.5125    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.3208   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.4506    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -0.6397    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.0705    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.9366    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    1.0157   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -2.8187   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -1.7202   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.1861   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.0156   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.6084   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    0.5361    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    1.7505    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.8881    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.3411    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.6576    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    1.8727   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    2.2395    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.4891    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -0.9788    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -0.3208    3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.0411   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.6762   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[C@H]1CN([C@@H](CC)C(N)=O)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1

> <INCHI_KEY>
MSYKRHVOOPPJKU-BDAKNGLRSA-N

> <FORMULA>
C11H20N2O2

> <MOLECULAR_WEIGHT>
212.2887

> <EXACT_MASS>
212.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.131473981356663e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
23.765162876699897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.6605042556666665

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29419138375923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1164713804223247

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
57.752900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$