Mrv1572004091615202D          

 34 37  0  0  0  0            999 V2000
   -1.2115   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -3.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    2.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -2.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    2.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30  4  1  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 31 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  2  0  0  0  0
 34 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09181

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)C2=CC=CC=C2F)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

> <INCHI_KEY>
RJSCINHYBGMIFT-UHFFFAOYSA-N

> <FORMULA>
C25H31FN6O2

> <MOLECULAR_WEIGHT>
466.561

> <EXACT_MASS>
466.249252425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61323140318135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-phenylpiperidin-4-yl}-N-(2-fluorophenyl)propanamide

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.721524320333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.58581249148977

> <JCHEM_POLAR_SURFACE_AREA>
71.82000000000001

> <JCHEM_REFRACTIVITY>
132.3775

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trefentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trefentanil

> <SYNONYMS>
Trefentanil

> <SALTS>
Trefentanil hydrochloride

$$$$