448539
  -OEChem-12101916563D

 25 24  0     1  0  0  0  0  0999 V2000
   -4.0751   -1.0953    0.3584 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    1.9402   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4537    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.6289   -0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.3545    0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.4496   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -0.4412   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.8329    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.3545   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3701   -0.9410    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.6863    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    0.4095   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.5260   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.1769   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -1.7988    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.0906    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.1104   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -1.7163   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.2613    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.6002   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.3728   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    2.6109    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    2.3660   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    1.3325   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -1.7383   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$