Mrv0541 05041407592D          

 16 16  0  0  0  0            999 V2000
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08217

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3

> <INCHI_KEY>
MXZPGYFBZHBAQM-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3S2

> <MOLECULAR_WEIGHT>
265.393

> <EXACT_MASS>
265.080634859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1876998480386086e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.513202458810756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.568966306333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.760244178708524

> <JCHEM_PKA_STRONGEST_BASIC>
0.3731112026097749

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
68.2297

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

$$$$