Mrv1652310211603452D          

 20 22  0  0  1  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12979

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CNC(=S)N1[C@H]1CCC2=C(C1)C=C(F)C=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1

> <INCHI_KEY>
YZZVIKDAOTXDEB-JTQLQIEISA-N

> <FORMULA>
C14H15F2N3S

> <MOLECULAR_WEIGHT>
295.35

> <EXACT_MASS>
295.095474995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.715163819671297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aminomethyl)-1-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.636713852666667

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.299600514662309

> <JCHEM_PKA_STRONGEST_BASIC>
8.276469956858618

> <JCHEM_POLAR_SURFACE_AREA>
41.29

> <JCHEM_REFRACTIVITY>
79.63369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepicastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12979

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nepicastat

> <SYNONYMS>
(S)-5-aminomethyl-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazole-2-thione; Nepicastat; Népicastat; Nepicastatum

$$$$