182230
  -OEChem-10051720293D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.1097    2.3097   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.8417    0.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.2013    0.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.5634    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.1958   -0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.7739   -1.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.5662    0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6314   -0.1157    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.1114   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.0061    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.7463   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -1.1999    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8159   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    0.6158    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.1492    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    0.3978    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.6719   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9103   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    0.0139   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -2.7193   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.1019   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.0868   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.1789   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.3935   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    3.2517   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
KSMRODHGGIIXDV-YFKPBYRVSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.1812

> <EXACT_MASS>
188.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.82224388897657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-carbamoyl-2-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.9199580303333328

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.381439356540206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75633472581357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3808132816834053

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
42.553700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamine

> <JCHEM_VEBER_RULE>
0

$$$$