Mrv1652310201623052D          

 28 30  0  0  0  0            999 V2000
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   -4.2080    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -1.2346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -2.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1929   -0.5201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 F   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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  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>
DB11957

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F5N2O/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

> <INCHI_KEY>
YBAWYTYNMZWMMJ-UHFFFAOYSA-N

> <FORMULA>
C20H19F5N2O

> <MOLECULAR_WEIGHT>
398.377

> <EXACT_MASS>
398.141754055

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98934521074973

> <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

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Idalopirdine

> <SYNONYMS>
Idalopirdine

> <SALTS>
Idalopirdine Hydrochloride

$$$$