Mrv1902 03111916292D          

 14 15  0  0  0  0            999 V2000
   -2.5828   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1617    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H]1SC2(CCN(C)CC2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1

> <INCHI_KEY>
PHOZOHFUXHPOCK-QMMMGPOBSA-N

> <FORMULA>
C10H18N2OS

> <MOLECULAR_WEIGHT>
214.33

> <EXACT_MASS>
214.113984382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.653273278895202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.363301031333334

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.845563735109415

> <JCHEM_PKA_STRONGEST_BASIC>
8.35459482636016

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
58.83820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05152

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NGX267

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