Mrv1572004221604482D          

 30 31  0  0  0  0            999 V2000
    1.3317    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    1.2317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4167   -0.3737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9467   -0.1522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1967   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822   -0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.5448    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9111   -1.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  2  0  0  0  0
 16 22  1  6  0  0  0
 22 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
 16 29  1  1  0  0  0
 30 17  1  0  0  0  0
M  CHG  2  19   1  24  -1
M  END
> <DATABASE_ID>
CHEM018384

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]N(=O)=O.[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N+]2(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;

> <INCHI_KEY>
NEDVJZNVOSNSHF-KUMOIWDRSA-N

> <FORMULA>
C18H26N2O6

> <MOLECULAR_WEIGHT>
366.414

> <EXACT_MASS>
366.179086565

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12918175691924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitrate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.5910955998050795

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794575235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138527927

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
96.73

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylatropine nitrate

> <CAS>
52-88-0

$$$$