6926437
  -OEChem-10051719243D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.1134   -1.9418   -0.4426 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.0791    1.2560 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.6117   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.9897   -0.3066 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.1459    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    0.5089   -0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2212   -0.0652    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.4747   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.1296   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.4206   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.9605    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -0.6971    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -0.3951    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.0652   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.5097   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.4790   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    2.4404   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    2.4379   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.2225    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -2.2393    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  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
  7 11  1  0  0  0  0
  7 12  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
  8 16  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB00859

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
VVNCNSJFMMFHPL-VKHMYHEASA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.211

> <EXACT_MASS>
149.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009381578340935004

> <JCHEM_AVERAGE_POLARIZABILITY>
14.761607659528455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.146518265659755

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.076558230275829

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.555552931139977

> <JCHEM_PKA_STRONGEST_BASIC>
9.093679244005854

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
37.22500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$