Mrv1909 05201914472D          

 28 29  0  0  0  0            999 V2000
    1.4534   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.9432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    0.8133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8997   -0.3137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    0.5113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15079

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC(=O)NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2)C(=O)CNC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F3N5O4S/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)

> <INCHI_KEY>
YBZSGIWIPOUSHY-UHFFFAOYSA-N

> <FORMULA>
C15H16F3N5O4S

> <MOLECULAR_WEIGHT>
419.38

> <EXACT_MASS>
419.087509678

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38170431706688

> <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

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.04234940738773838

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.111849545929923

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5012005014481185

> <JCHEM_PKA_STRONGEST_BASIC>
8.10607924185062

> <JCHEM_POLAR_SURFACE_AREA>
126.64999999999999

> <JCHEM_REFRACTIVITY>
88.39869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15079

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Troriluzole

> <SYNONYMS>
Troriluzole

> <SALTS>
Troriluzole hydrochloride

$$$$