Mrv1909 02092020362D          

 26 29  0  0  0  0            999 V2000
   -1.0076    1.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    1.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    3.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -0.4567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.1925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.5254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -3.0353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  1 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 18 20  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07063

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C=C(CC2=NC3=C(F)C(F)=CC(F)=C3S2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

> <INCHI_KEY>
KYHVTMFADJNSGS-UHFFFAOYSA-N

> <FORMULA>
C18H11F3N2O2S

> <MOLECULAR_WEIGHT>
376.352

> <EXACT_MASS>
376.049332911

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983648551285529

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81078186388418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.299403491666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215477999116998

> <JCHEM_PKA_STRONGEST_BASIC>
1.4487013908252853

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
89.00829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07063

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lidorestat

> <SYNONYMS>
Lidorestat

$$$$