Mrv1718004251812482D          

 13 12  0  0  0  0            999 V2000
   -1.9763   -3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -2.6998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3738   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -2.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688   -2.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119   -1.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    0.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02067

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02067

> <NAME>
Small Fragment Metabolite (Atosiban)

$$$$