Mrv1572010141516512D          

 30 32  0  0  0  0            999 V2000
    1.4404    1.5515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    2.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    4.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -2.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -0.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -2.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -3.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    1.5515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7029    1.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7260    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -4.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
 11  6  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  1  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09172

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=NN(CCN2CC[C@@H]([C@H](C)C2)N(C(=O)COC)C2=CC=CC=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1

> <INCHI_KEY>
KKMGCTVJCQYQPV-WBVHZDCISA-N

> <FORMULA>
C20H29FN6O3

> <MOLECULAR_WEIGHT>
420.489

> <EXACT_MASS>
420.228516981

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56832941492295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R,4S)-1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.6779486593333326

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.806513085528369

> <JCHEM_PKA_STRONGEST_BASIC>
7.543906257466946

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
114.11820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brifentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09172

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Brifentanil

> <SYNONYMS>
Brifentanil

$$$$