Mrv0541 06091415282D          

 29 31  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    8.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 19  2  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020693

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

> <INCHI_KEY>
APQPGQGAWABJLN-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O4

> <MOLECULAR_WEIGHT>
406.3552

> <EXACT_MASS>
406.114041657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18751230075007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.4317147383333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.52147651035277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61817495283358

> <JCHEM_PKA_STRONGEST_BASIC>
5.844358018359863

> <JCHEM_POLAR_SURFACE_AREA>
91.68000000000002

> <JCHEM_REFRACTIVITY>
98.71930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
floctafenine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Floctafenine

> <CAS>
23779-99-9

$$$$