Mrv1902 04101918092D          

 24 26  0  0  0  0            999 V2000
    0.7842    0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.1103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1154    1.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1649    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.8685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2342    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  1  0  0  0
  4 24  1  6  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DBMET02396

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)CC1=CC=CC=C1)[N+]2(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO2/c1-14(2)20(3)16-9-10-17(20)13-18(12-16)22-19(21)11-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t16-,17+,18+,20?

> <INCHI_KEY>
PCCFHDBOHJFROM-GKUGNITKSA-N

> <FORMULA>
C19H28NO2

> <MOLECULAR_WEIGHT>
302.437

> <EXACT_MASS>
302.211455566

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90691795888924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-3-[(2-phenylacetyl)oxy]-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-1.0799277421384128

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096099395559793

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
99.54820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-3-hydroxy-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02396

> <NAME>
N-isopropylnortropium bromide

> <UNII>
7RNB9U6DDV

$$$$