Mrv1652310211600112D          

 28 31  0  0  1  0            999 V2000
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   -3.7936   -4.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    1.3725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  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 O   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
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
  4  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12389

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(F)=C2OC[C@@H](CC2=C1)N1C(=S)NC=C1CCNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1

> <INCHI_KEY>
ZSSLCFLHEFXANG-GOSISDBHSA-N

> <FORMULA>
C21H21F2N3OS

> <MOLECULAR_WEIGHT>
401.48

> <EXACT_MASS>
401.137339808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.2746299040797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzylamino)ethyl]-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.8467839472158745

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.346742493070083

> <JCHEM_PKA_STRONGEST_BASIC>
8.978976058726795

> <JCHEM_POLAR_SURFACE_AREA>
36.53

> <JCHEM_REFRACTIVITY>
110.46989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(benzylamino)ethyl]-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-3H-imidazole-2-thione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12389

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zamicastat

> <SYNONYMS>
Zamicastat

> <SALTS>
Zamicastat hydrochloride

$$$$