Mrv1652301121721422D          

 29 30  0  0  0  0            999 V2000
   -1.5290    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.2363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -1.4738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -0.9508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.4781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    0.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    0.6138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002112

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.FC(F)C(F)(F)COC1=CC=CC(CNCCC2=CNC3=CC(F)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F5N2O.ClH/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;/h1-5,8-9,11,19,26-27H,6-7,10,12H2;1H

> <INCHI_KEY>
KXOQNPANAFXKTN-UHFFFAOYSA-N

> <FORMULA>
C20H20ClF5N2O

> <MOLECULAR_WEIGHT>
434.84

> <EXACT_MASS>
434.1184318

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.989345237518904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine hydrochloride

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.7955000903333325

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750173409089342

> <JCHEM_PKA_STRONGEST_BASIC>
9.588366320685271

> <JCHEM_POLAR_SURFACE_AREA>
37.05

> <JCHEM_REFRACTIVITY>
95.66810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002112

> <NAME>
Idalopirdine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11957

> <DRUG_NAME>
Idalopirdine

> <CAS_NUMBER>
467458-02-2

> <UNII>
545BT5182Y

$$$$