Mrv1909 02132015542D          

 14 13  0  0  0  0            999 V2000
    2.5005    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02302

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02302

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Symmetric dimethylarginine

> <SYNONYMS>
(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid; Guanidino-N(1),N(2)-dimethylarginine; N(G1),N(G2)-Dimethylarginine; N3,N4-dimethyl-L-arginine; N3,N4-dimethylarginine; NG,N'G-dimethylarginine; SDMA

$$$$