Mrv1572003301615512D          

 35 37  0  0  0  0            999 V2000
   -2.2133   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814   -3.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    2.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    2.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    2.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.6188    0.0000 Cl  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>
DBSALT001793

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H31FN6O2.ClH/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;1H

> <INCHI_KEY>
YMRJQYDWCFOMRR-UHFFFAOYSA-N

> <FORMULA>
C25H32ClFN6O2

> <MOLECULAR_WEIGHT>
503.02

> <EXACT_MASS>
502.2259302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <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 hydrochloride

> <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>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trefentanil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001793

> <NAME>
Trefentanil hydrochloride

> <DRUG_DRUGBANK_ID>
DB09181

> <DRUG_NAME>
Trefentanil

> <CAS_NUMBER>
120656-93-1

> <UNII>
20742ZOB3G

$$$$