MTN
  Mrv0541 02241213562D          

 12 12  0  0  0  0            999 V2000
    1.4354    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08217

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C=C(CS)C(C)(C)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3

> <INCHI_KEY>
InChIKey=ZRRNXPDUICGIEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.129573785653676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.103084861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,5,5-tetramethyl-3-(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.3892273973333338

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
187.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.760794367349526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.953087461885799

> <JCHEM_PKA_STRONGEST_BASIC>
1.8757979878496973

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
55.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,5,5-tetramethyl-3-(sulfanylmethyl)pyrrol-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-PYRROL-1-OL

$$$$