448254
  -OEChem-10051720003D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.7870    0.0535   -0.1520 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -0.3071    0.7314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    1.2867    0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.0190   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -1.5014    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.9168   -1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    1.7386   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -1.1631    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.5832    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.3355    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.9801    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.6931    0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4948   -0.6350   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.6785    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -1.5768    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.3381    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.4244   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.9441    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    1.0279   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    0.6866    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.5991    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    2.6473    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -2.0799   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -1.2164    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -2.3555    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02689

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1

> <INCHI_KEY>
ZRCBQBJBRHIRRG-BYPYZUCNSA-N

> <FORMULA>
C5H12N2O4S2

> <MOLECULAR_WEIGHT>
228.29

> <EXACT_MASS>
228.023848262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0072652006255927715

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54183064985404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-sulfamoylethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.219972734613613

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.355954858428428

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6410480449441176

> <JCHEM_PKA_STRONGEST_BASIC>
9.137999422349138

> <JCHEM_POLAR_SURFACE_AREA>
123.47999999999999

> <JCHEM_REFRACTIVITY>
49.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$