21071390
  -OEChem-10051722383D

 47 49  0     0  0  0  0  0  0999 V2000
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    6.5134    1.7617   -0.9326 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1022    3.9338    0.6302 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    3.2402    1.1643 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -0.4597   -0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.7092    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2539   -1.3561    0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.0471    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -0.9029    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406    0.2605    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -1.5477   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -0.0506    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -1.8797    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.1928   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    1.5523   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -2.3749   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375    0.8693   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    2.4829   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    2.1444   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.3200   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -3.5988   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.4890   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -3.7679    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -2.7129    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.8622   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.7693   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523    3.1933    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -1.7458    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.0874    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -2.5079   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -0.8387   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -2.9001    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.8124    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -3.1523   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -1.4987   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -1.8552    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.8324    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    0.6070   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    3.4807   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -0.3868   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -4.4279    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -4.7206    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -2.8502    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    0.8904    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    1.2046   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    3.6565   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBAWYTYNMZWMMJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$