169148
  -OEChem-02132010543D

 32 31  0     1  0  0  0  0  0999 V2000
   -1.7663   -1.8496   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -1.5542    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.1966   -0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9897    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.3012   -0.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.3020    1.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.0647   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    1.1796    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.2999   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5818    1.8974    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -1.1084   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.1860    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.3380   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -1.3605    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    2.0720   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.5599   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.1814    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.7325    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.2155   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    2.9144    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    1.9951    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.5147   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    1.9509   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    1.0503    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.9048   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -2.7588   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.7306   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.9921   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    0.6583   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -1.0055    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.2394    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -1.6896    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02302

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1

> <INCHI_KEY>
HVPFXCBJHIIJGS-LURJTMIESA-N

> <FORMULA>
C8H18N4O2

> <MOLECULAR_WEIGHT>
202.2541

> <EXACT_MASS>
202.14297584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9924695256359154

> <JCHEM_AVERAGE_POLARIZABILITY>
21.776033274437594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(Z)-N',N''-dimethylcarbamimidamido]pentanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.654929684285306

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5397284499921273

> <JCHEM_PKA_STRONGEST_BASIC>
12.401054141729825

> <JCHEM_POLAR_SURFACE_AREA>
99.74

> <JCHEM_REFRACTIVITY>
53.1795

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$