Mrv1909 12101921562D          

 17 16  0  0  0  0            999 V2000
   -0.1357   -2.2194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    2.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -2.2194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1357   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -2.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -1.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03953

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCCN([H])C(=S)N([H])[H])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>
BKGWACHYAMTLAF-BYPYZUCNSA-N

> <FORMULA>
C6H13N3O2S

> <MOLECULAR_WEIGHT>
191.251

> <EXACT_MASS>
191.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41664311776631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(carbamothioylamino)pentanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.040837724819122

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.777751558019713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.694659902859263

> <JCHEM_PKA_STRONGEST_BASIC>
9.225142310879992

> <JCHEM_POLAR_SURFACE_AREA>
101.36999999999999

> <JCHEM_REFRACTIVITY>
49.319900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03953

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocitrulline

> <SYNONYMS>
L-thiocitrulline; Thiocitrulline

$$$$