Mrv0541 10081313422D          

 30 32  0  0  0  0            999 V2000
    7.3658    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08927

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

> <INCHI_KEY>
NNAIYOXJNVGUOM-UHFFFAOYSA-N

> <FORMULA>
C23H29F2N3O

> <MOLECULAR_WEIGHT>
401.4927

> <EXACT_MASS>
401.227868975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7829975427770987

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52010727518184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.119620463

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.60596408923516

> <JCHEM_PKA_STRONGEST_BASIC>
7.557295741402356

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
112.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amperozide

> <SYNONYMS>
Amperozide

$$$$