54198724
  -OEChem-04251812483D

 29 28  0     1  0  0  0  0  0999 V2000
    0.6993   -1.7071    1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.8779   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5219    0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -0.8133   -0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    2.7738    0.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    1.2438    0.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.5350   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.7874   -0.4357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0099    0.5309    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    1.7627   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -1.4433    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.3969   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    1.0159   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -0.8389   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -0.0793   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -2.4520   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.8321    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.1133    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.4859   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    2.1893   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -2.7702    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -3.4019    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.6564   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.0902    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.4184   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    2.3977    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    3.5652    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    0.5246    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.1549    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02067

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC[C@H](N)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c8-3-1-2-5(9)7(13)11-4-6(10)12/h5H,1-4,8-9H2,(H2,10,12)(H,11,13)/t5-/m0/s1

> <INCHI_KEY>
PNRYPKKKRAONNL-YFKPBYRVSA-N

> <FORMULA>
C7H16N4O2

> <MOLECULAR_WEIGHT>
188.231

> <EXACT_MASS>
188.127325771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.71994101747767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diamino-N-(carbamoylmethyl)pentanamide

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.0674065213333335

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.155458936109678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.995315804836856

> <JCHEM_PKA_STRONGEST_BASIC>
9.909817010741717

> <JCHEM_POLAR_SURFACE_AREA>
124.23

> <JCHEM_REFRACTIVITY>
47.8342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,5-diamino-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$