Mrv1909 11121901282D          

 23 25  0  0  0  0            999 V2000
    0.6625    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -0.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    0.7995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    1.0097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.0031    0.0000 F   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  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13937

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)C2=C(C=CC3=C2C(Cl)=CC(=O)N3)N1CC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)

> <INCHI_KEY>
OMXGOGXEWUCLFI-UHFFFAOYSA-N

> <FORMULA>
C16H14ClF3N2O

> <MOLECULAR_WEIGHT>
342.75

> <EXACT_MASS>
342.0746753

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.656983350187694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-3H,6H,7H-pyrrolo[3,2-f]quinolin-7-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.264244843666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191547223615657

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5427178597592097

> <JCHEM_POLAR_SURFACE_AREA>
34.03

> <JCHEM_REFRACTIVITY>
86.1436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin carbamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LGD-3303

> <SYNONYMS>
9-Chloro-2-ethyl-1-methyl-3-(2,2,2-trifluoroethyl)-3H-pyrrolo(3,2-F)quinolin-7(6H)-one

$$$$