Mrv0541 02241215062D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.9848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    3.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11815

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
NTNWOCRCBQPEKQ-YFKPBYRVSA-N

> <FORMULA>
C7H16N4O2

> <MOLECULAR_WEIGHT>
188.2275

> <EXACT_MASS>
188.127325776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925267288807879

> <JCHEM_AVERAGE_POLARIZABILITY>
19.789803172459905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-2.8717080935457284

> <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>
2.482201051406843

> <JCHEM_PKA_STRONGEST_BASIC>
12.638037687436542

> <JCHEM_POLAR_SURFACE_AREA>
111.23000000000002

> <JCHEM_REFRACTIVITY>
58.69770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11815

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tilarginine

> <SYNONYMS>
L-Monomethylarginine; L-Ng-monomethyl Arginine; L-NMMA; N-Methylarginine; N-Monomethyl-L-arginine; N(G)-Methylarginine; N(G)-Monomethyl-L-arginine; N5-(Methylamidino)-L-ornithine; NG-Monomethyl-L-arginine; omega-N-Methylarginine; omega-N-Monomethylarginine; Targinine; Tilarginine

> <SALTS>
Tilarginine acetate; Tilarginine citrate; Tilarginine hydrochloride

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