91552
  -OEChem-02282017443D

 17 16  0     1  0  0  0  0  0999 V2000
    3.3715   -0.5548    0.3014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.5744   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.1686    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.8818    0.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    0.6208   -0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9109    0.1720   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.0088    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.3855    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.7570   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.7815   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.8988   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.7220    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.9569    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.2248    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    2.5910   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    0.4986   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.2157   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
FFFHZYDWPBMWHY-VKHMYHEASA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00446183577863446

> <JCHEM_AVERAGE_POLARIZABILITY>
13.536000221060835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.5764673824810185

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279400411474743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.458553724459435

> <JCHEM_PKA_STRONGEST_BASIC>
9.413365429707895

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.934999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$