Mrv1909 09022205512D          

 24 26  0  0  1  0            999 V2000
   -0.1435    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.0305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1921    0.7232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.9354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.8085    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16908

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(Cl)C=C1[C@]1(F)C(=O)NC2=C1C=CC(=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
ULYONBAOIMCNEH-HNNXBMFYSA-N

> <FORMULA>
C16H10ClF4NO2

> <MOLECULAR_WEIGHT>
359.7

> <EXACT_MASS>
359.0336189

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4033056949508075e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.14653029610637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.233916835999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556425940090255

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852841531849987

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
81.25100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flindokalner

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16908

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Flindokalner

> <SYNONYMS>
(3s)-(+)-(5-chloro-2-methoxyphenyl)-1,3-dihydro-3-fluoro-6-(trifluoromethyl)-2h-indol-2-one; (3s)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1,3-dihydro-2h-indol-2-one; 2h-indol-2-one, 3-(5-chloro-2-methoxyphenyl)-3-fluoro-1,3-dihydro-6-(trifluoromethyl)-, (3s)-; Maxipost

$$$$