Mrv1909 10181922522D          

 29 31  0  0  0  0            999 V2000
   -3.9295    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.7365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -3.0384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -1.6095    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08976

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)COC(=O)C1=CC=CC=C1NC1=CC=NC2=C(C=CC=C12)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_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.758280305482124

> <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>
15.521476510352766

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61817495283358

> <JCHEM_PKA_STRONGEST_BASIC>
5.844358018359863

> <JCHEM_POLAR_SURFACE_AREA>
91.67999999999999

> <JCHEM_REFRACTIVITY>
98.71930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manidipine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08976

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Floctafenine

> <SYNONYMS>
Floctafenina; Floctafenine; Floctafeninum

> <PRODUCTS>
Floctafenine; Idarac

> <INTERNATIONAL_BRANDS>
Diralgan; Idalon; Novodolan

$$$$