92044505
  -OEChem-05292311263D

 53 56  0     0  0  0  0  0  0999 V2000
    6.4587   -1.2860   -0.0727 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    1.4655    0.4784 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.0083   -1.6392 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.9761   -0.6583 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -3.7267    0.5034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    3.0679    1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -3.8394    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.1741    0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -1.5269    0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.9429   -1.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.7051   -0.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.6953   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.2644   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.4802    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    1.4646   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    2.6458    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.4816   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.4463    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    0.7099    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.9450    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.4588    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    0.7384   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -1.3021    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -0.3273   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.3202   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.7321    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -1.4234    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.0030   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.8284    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -2.8302   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -2.6740    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575   -2.9758   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    1.3373   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.4372   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.2311   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    1.8618    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    0.8089    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    1.1283   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    2.1780   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.3849    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    3.1497    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -1.0658    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787   -0.1462    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -2.2536    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -0.7848    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    0.0003   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.5573   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.9063    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    2.3123   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -3.8011    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.7281   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421   -2.3371   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959   -4.0130   -1.5693 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 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 30  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 31  2  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N1CCC2=C(C1)NN=C2C(=O)N1CCC(CC1)C1=CC=C(F)C(F)=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F5N4O2/c1-11(31)30-9-6-14-16(10-30)27-28-19(14)20(32)29-7-4-12(5-8-29)13-2-3-15(22)18(23)17(13)21(24,25)26/h2-3,12H,4-10H2,1H3,(H,27,28)

> <INCHI_KEY>
HAGSLCBZFRRBLS-UHFFFAOYSA-N

> <FORMULA>
C21H21F5N4O2

> <MOLECULAR_WEIGHT>
456.417

> <EXACT_MASS>
456.158466747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7089442882686487

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38416117247345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl)ethan-1-one

> <JCHEM_LOGP>
2.5238948489999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
107.4383

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-6-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$