Mrv2304 05312314302D          

 29 29  0  0  0  0            999 V2000
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    2.2660   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -1.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850    1.4167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    0.5917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    2.2417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.1837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -1.0042    0.0000 N   0  0  0  0  0  0  0  0  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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003366

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CC(=O)NC1=NC2=CC=C(OC(F)(F)F)C=C2S1)C(=O)CNC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F3N5O4S.ClH/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18;/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25);1H

> <INCHI_KEY>
ZRZLEMQBDKNTLJ-UHFFFAOYSA-N

> <FORMULA>
C15H17ClF3N5O4S

> <MOLECULAR_WEIGHT>
455.84

> <EXACT_MASS>
455.0641874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3497511402219255

> <JCHEM_AVERAGE_POLARIZABILITY>
37.477508135431165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-{[methyl({[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl}methyl)carbamoyl]methyl}acetamide hydrochloride

> <JCHEM_LOGP>
-0.042349823984096625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
126.64999999999999

> <JCHEM_REFRACTIVITY>
88.39869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
troriluzole hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003366

> <NAME>
Troriluzole hydrochloride

> <DRUG_DRUGBANK_ID>
DB15079

> <DRUG_NAME>
Troriluzole

> <CAS_NUMBER>
1926204-76-3

> <UNII>
BQ5F77DZS3

$$$$