448581
  -OEChem-10051720363D

 31 30  0     1  0  0  0  0  0999 V2000
    3.6603    2.5271    0.6351 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -2.0025   -1.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.6956    1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -2.4260   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    0.6349    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    0.7396   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.6366   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.0416    0.4953 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2888    0.1714    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    1.1328   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.0634   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.4971    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -1.9026   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.0965    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.5212   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    3.4418   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.6880    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    0.7102    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.1913    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -0.4344   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.6198   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.5271   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    0.8854   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.8098   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.8537    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -0.8546    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.8342   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.3467   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    3.7347   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -2.5430   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    0.9097   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCSC)(NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

> <INCHI_KEY>
CZFFMUMOBDIXJU-ZCFIWIBFSA-N

> <FORMULA>
C9H15NO5S

> <MOLECULAR_WEIGHT>
249.284

> <EXACT_MASS>
249.067093285

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998441146125801

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650221311195796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-carboxypropanamido)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2835735863333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2763965075013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5370787878022014

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9881487441101906

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
57.923100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$