Mrv1902 04101918062D          

 25 27  0  0  0  0            999 V2000
    0.7841    0.1534    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    2.1104    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    2.9304    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
    0.2341    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    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
   -2.0196    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
    0.7827   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    3.2624    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
    1.6077   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -2.7044    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   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.4176    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
   -0.1452    0.8345    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
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  1  0  0  0
  4 25  1  6  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DBMET00945

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28NO2/c1-14(2)21(4)17-10-11-18(21)13-19(12-17)23-20(22)15(3)16-8-6-5-7-9-16/h5-9,14,17-19H,3,10-13H2,1-2,4H3/q+1/t17-,18+,19+,21?

> <INCHI_KEY>
APBFGXKTZSOWLK-JRJNBHHRSA-N

> <FORMULA>
C20H28NO2

> <MOLECULAR_WEIGHT>
314.448

> <EXACT_MASS>
314.211455566

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.806687487953795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
-0.25655342613841176

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.943281350087543

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.92610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-04 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>
DBMET00945

> <NAME>
N-isopropylnortropium methobromide

$$$$