Mrv1572004221604552D          

 30 31  0  0  0  0            999 V2000
    5.6419    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -2.1478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    2.8022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
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 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
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 22 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  4  0  0  0
 26 23  2  0  0  0  0
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 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018522

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN=C(O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29F2N3O.ClH/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);1H

> <INCHI_KEY>
OEQHKNWFXHBJIT-UHFFFAOYSA-N

> <FORMULA>
C23H30ClF2N3O

> <MOLECULAR_WEIGHT>
437.96

> <EXACT_MASS>
437.2045466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.701167332959685

> <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-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.443237475347348

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9151942453199249

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000037650517

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
113.19709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amperozide hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Amperozide hydrochloride

> <CAS>
75529-73-6

$$$$