440005
  -OEChem-01102010393D

 28 27  0     1  0  0  0  0  0999 V2000
   -4.5563   -0.0877   -1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -0.6942    0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.6135   -0.0501 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5957    1.6506   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    1.9661    0.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.6049   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.2575    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -2.3464    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0835   -0.1257 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.2630    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.8787   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.9371   -0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1995   -1.5656   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.0371   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.0416    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.0169    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -0.1424    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.6339   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.4800   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.3979   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -1.9844    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -2.3873   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    2.4801    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    2.6489    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -0.7104   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -0.7376    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -3.0798    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -2.6158    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_ID>
DB04223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
MRAUNPAHJZDYCK-BYPYZUCNSA-N

> <FORMULA>
C6H13N5O4

> <MOLECULAR_WEIGHT>
219.1985

> <EXACT_MASS>
219.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.907661010932209

> <JCHEM_AVERAGE_POLARIZABILITY>
20.191762285238543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-nitrocarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.761745940400234

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.98849715006004

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9039893428764256

> <JCHEM_PKA_STRONGEST_BASIC>
9.219310665384352

> <JCHEM_POLAR_SURFACE_AREA>
154.37

> <JCHEM_REFRACTIVITY>
59.9052

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$