Mrv0541 04191212102D          

 13 15  0  0  0  0            999 V2000
   -0.4743    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.6757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5042   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.1047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.3188    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00185

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1O[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-/m1/s1

> <INCHI_KEY>
WUTYZMFRCNBCHQ-LHIURRSHSA-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>
21.877049908985107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
55.92209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00185

> <SECONDARY_ACCESSION_NUMBERS>
APRD00224

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cevimeline

> <SYNONYMS>
2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine; Cevimelina; Cévimèline; Cevimeline; Cevimelinum

> <PRODUCTS>
Cevimeline; Cevimeline Hydrochloride; Evoxac

> <INTERNATIONAL_BRANDS>
Saligren

> <SALTS>
Cevimeline hydrochloride

$$$$