Mrv0541 02231217182D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03953

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC\N=C(/N)S)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=BKGWACHYAMTLAF-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.681608251888704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
191.072847365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(E)-(C-sulfanylcarbonimidoyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-4.534726960958469

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
191.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4308756596822794

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5863895589485262

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000736071017

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
48.0998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Thiocitrulline

$$$$