Mrv0541 02231219592D          

 20 21  0  0  1  0            999 V2000
   17.9740  -16.5750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2731  -13.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3065  -17.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3065  -16.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6321  -12.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307  -16.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242  -15.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242  -17.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3969  -14.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1420  -14.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2040  -15.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4589  -15.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2435  -16.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2435  -16.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4589  -17.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0800  -13.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5057  -16.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444  -15.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444  -17.6475    0.0000 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 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  1  1  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0004818

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
QPFQYMONYBAUCY-ZKWXMUAHSA-N

> <FORMULA>
C10H16N2O5S

> <MOLECULAR_WEIGHT>
276.309

> <EXACT_MASS>
276.077992322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.240067151460593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.2033648609999998

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.980423772983432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.859141038178295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9015276335134472

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
60.444199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004818

> <GENERIC_NAME>
Biotin sulfone

> <SYNONYMS>
5,5-dioxide Biotin; [3aS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-pentanoate; [3aS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-Thieno[3,4-d]imidazole-4-pentanoic acid

$$$$