Mrv1572004221604442D          

 27 28  0  0  0  0            999 V2000
    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  0  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
    1.3317    0.4775    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
    4.9815    0.0000    0.0000 Cl  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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  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 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 15 22  1  6  0  0  0
 22 17  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018285

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4.ClH/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16?,18?;

> <INCHI_KEY>
QTRBWTMEQQSFLO-CUNABDNDSA-N

> <FORMULA>
C17H24ClNO4

> <MOLECULAR_WEIGHT>
341.83

> <EXACT_MASS>
341.139386

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.623528639152134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate hydrochloride

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.44686583333333263

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65756090862427

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14572649127642

> <JCHEM_PKA_STRONGEST_BASIC>
2.5397366332919655

> <JCHEM_POLAR_SURFACE_AREA>
73.41000000000001

> <JCHEM_REFRACTIVITY>
82.8613

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Atropine-N-oxide hydrochloride

> <CAS>
4574-60-1

$$$$