449094
  -OEChem-02132010563D

 31 33  0     1  0  0  0  0  0999 V2000
    0.4093   -1.5583    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    2.4188    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.8104    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.6815    0.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.4560    0.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.1943   -1.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.1889   -0.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8102   -0.3099   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -2.0122    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422   -1.8268   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    0.7365    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3058   -0.6589    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.5269    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.0564    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.4366    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.5941   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.8131   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.2126   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    0.0153   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.0410    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -2.0394    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.9077    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -2.3409   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -2.2117   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.7976   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    2.5792    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.7298    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    2.1416    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.7994    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.2268   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -1.5236    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1

> <INCHI_KEY>
NAKUGCPAQTUSBE-IUCAKERBSA-N

> <FORMULA>
C11H14N4O2

> <MOLECULAR_WEIGHT>
234.2545

> <EXACT_MASS>
234.111675712

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3560550501626426

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45743493145523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,8aS)-3-[(1H-imidazol-5-yl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-1.5712164146666663

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.939081488387869

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.86492289720056

> <JCHEM_PKA_STRONGEST_BASIC>
6.742928834966469

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
59.845600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$