87087973
  -OEChem-10051720023D

 17 16  0     1  0  0  0  0  0999 V2000
   -2.8799    1.3065   -0.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.4683    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.4831   -1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -1.6012    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.5267   -0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6213   -0.9659    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.7755    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.0605   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -0.3664   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -1.1561    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -1.9028   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.5933    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.6575    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -2.4436   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469   -1.3380   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    2.4131    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    1.1354    0.8168 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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  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>
DB02780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
UGPZHAXXEJECMI-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00580307876616637

> <JCHEM_AVERAGE_POLARIZABILITY>
13.358237340231279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.709137453265194

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546545246510187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0577368061915555

> <JCHEM_PKA_STRONGEST_BASIC>
10.631082413058333

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
32.8479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$