Mrv1902 04101918032D          

 15 16  0  0  0  0            999 V2000
    0.7841    0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    2.1099    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6944    1.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1152    1.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1647    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    0.8683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2342    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    0.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  4 14  1  1  0  0  0
  3 15  1  6  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET02395

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22NO/c1-8(2)12(3)9-4-5-10(12)7-11(13)6-9/h8-11,13H,4-7H2,1-3H3/q+1/t9-,10+,11+,12?

> <INCHI_KEY>
XSZIVSVHZCXNSB-QTSNWZHOSA-N

> <FORMULA>
C11H22NO

> <MOLECULAR_WEIGHT>
184.302

> <EXACT_MASS>
184.169590753

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
21.811156511634515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.3553929721384117

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.857506613131127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8611266074164448

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.6748

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 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>
DBMET02395

> <NAME>
N-isopropylnortropine-ester methobromide

> <UNII>
48ELV442R7

$$$$