Mrv0541 07091309172D          

 13 15  0  0  0  0            999 V2000
   -1.2886    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.4708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.2251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  1  6  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00431

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10+/m0/s1

> <INCHI_KEY>
WUTYZMFRCNBCHQ-WCBMZHEXSA-N

> <FORMULA>
C10H17NOS

> <MOLECULAR_WEIGHT>
199.313

> <EXACT_MASS>
199.103084861

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9751865609167522

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81838907617282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5'S)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.996406311666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.594400747003007

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
55.9221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00431

> <NAME>
cevimeline cis-sulfoxide

$$$$