25195253
  -OEChem-11111920283D

 37 39  0     0  0  0  0  0  0999 V2000
    2.7155    2.7392    0.6754 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -2.4089    0.7411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -2.0697    0.1942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -0.7171    1.5892 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.1408    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.1009   -0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.6160   -0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.5152   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.4217   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.4757   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.7072    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.1453   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -0.5977   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    2.2914   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -1.8030   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -1.2011   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    3.0867    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -2.1534   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0698    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -1.4500    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    2.7052   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.6303    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.7796    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.2183   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.0996   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    1.7672    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    3.1890    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5471   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    3.5392   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630    3.7758    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    3.1349    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -3.1806   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    3.3599   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    3.2651   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.8639   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -2.5897   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    1.2804    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMXGOGXEWUCLFI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$