Mrv1652301121721442D          

 29 31  0  0  1  0            999 V2000
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   -3.8233   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229    2.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    2.7740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    1.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.9890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3993    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2572    1.4015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    0.0000    0.0000 Cl  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
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  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
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 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002186

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F2N3OS.ClH/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);1H/t18-;/m1./s1

> <INCHI_KEY>
OIXMDJZVHVPBNM-GMUIIQOCSA-N

> <FORMULA>
C21H22ClF2N3OS

> <MOLECULAR_WEIGHT>
437.93

> <EXACT_MASS>
437.1140175

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29757686123635

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002186

> <NAME>
Zamicastat hydrochloride

> <DRUG_DRUGBANK_ID>
DB12389

> <DRUG_NAME>
Zamicastat

> <CAS_NUMBER>
1383828-47-4

> <UNII>
PXQ9G79I10

$$$$