5287761
  -OEChem-10051719513D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.5005   -0.0923   -0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -1.7128   -0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5015   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    0.3407    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.5746   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -2.1285   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -0.5147    0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.2508   -0.3254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2744    1.3939   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.0278   -0.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3875    0.0576    0.6198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8755    2.5221    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.0158   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.0351   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -0.6058   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.0664    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.8004   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    0.3044    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -1.5312    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    2.7952    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    2.3909    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.3601   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -2.1062   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.2553   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)C[C@@]([H])(N[C@@]1([H])C(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1

> <INCHI_KEY>
PZCKFQRRNSACOM-MROZADKFSA-N

> <FORMULA>
C6H11NO5S

> <MOLECULAR_WEIGHT>
209.22

> <EXACT_MASS>
209.035793157

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.009902082061646

> <JCHEM_AVERAGE_POLARIZABILITY>
18.36081188801424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-1.7594811718594148

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.3839165794543558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.902506653169496

> <JCHEM_PKA_STRONGEST_BASIC>
7.712241119274348

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
42.41120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$