73333
  -OEChem-10051721593D

 58 60  0     0  0  0  0  0  0999 V2000
   -2.8372    4.9771   -1.4054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -3.9160   -1.7082 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.0227   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -0.3526    1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.2623   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712   -1.0982   -0.7285 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.2166    2.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.3597    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.9365    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.3427    2.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -1.5430    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.8041   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.5726    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.0965    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.2708    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.1273    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.0390   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.0998    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -1.1870    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.6940   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.0096   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7079   -1.0477   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    3.3519    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -2.1290   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    2.9460   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -2.9517   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    3.7748   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -3.0114   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   -0.3003   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    0.4095    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.1978    3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.0743    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -2.3286    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.3008    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.6978    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    0.4087    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.3650    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -1.9759   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -2.2587    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.7628   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.5584   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.6831    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.5766    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.0049    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    1.7927    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -0.5161    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    1.0763   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -1.9865   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -1.9492   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.5626   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453   -2.0795   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357    3.9987    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5886   -2.1775    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    3.2741   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -3.6363   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678   -0.2952   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029   -0.7706    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    0.7386   -0.2287 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 49  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  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
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 29  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$