6540253
  -OEChem-12271908393D

 15 14  0     1  0  0  0  0  0999 V2000
    2.3100   -0.9453   -0.4140 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -1.1321    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    1.9041    0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.6424   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    0.7067   -0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5047    0.5620    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.4529    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    0.7999   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.4218   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.5037    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    2.7253   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.8602    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -0.0620   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -1.3783   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7715    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1

> <INCHI_KEY>
YEDNBEGNKOANMB-REOHCLBHSA-N

> <FORMULA>
C3H8N2OS

> <MOLECULAR_WEIGHT>
120.173

> <EXACT_MASS>
120.035733578

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9224223400878906

> <JCHEM_AVERAGE_POLARIZABILITY>
11.809892166597372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanamide

> <JCHEM_LOGP>
-1.4212043827229524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.5558013814274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98160750758387

> <JCHEM_PKA_STRONGEST_BASIC>
8.081761040640771

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
30.0458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$