11862103
  -OEChem-10051719513D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.6624   -0.3528   -0.1829 S   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9001    0.8979   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    0.4542    0.8545 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4322    1.7463   -0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -1.8742    0.0500 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0159   -0.5287   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.5674   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045   -0.3546    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.6611    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.0815    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.4411   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    0.2977   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -0.6235   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.1799    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.5861    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -2.0106    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.6714   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.9256    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826   -0.0083    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867    0.8467    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.9248    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB02235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1

> <INCHI_KEY>
QEFRNWWLZKMPFJ-ZXPFJRLXSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.211

> <EXACT_MASS>
165.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0076331098997275415

> <JCHEM_AVERAGE_POLARIZABILITY>
16.081881699926157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(R)-methanesulfinyl]butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903051

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.741696592349314

> <JCHEM_PKA_STRONGEST_BASIC>
9.113656289315578

> <JCHEM_POLAR_SURFACE_AREA>
80.38999999999999

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$