Mrv1909 07292217342D          

 22 24  0  0  0  0            999 V2000
    3.6710    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5138   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.7841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9032    0.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9032   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1764   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  6  0  0  0
 19 18  1  0  0  0  0
 13 18  1  6  0  0  0
 14 20  1  6  0  0  0
 21  4  2  0  0  0  0
 22 21  1  0  0  0  0
  1 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11785

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

> <INCHI_KEY>
WTQYWNWRJNXDEG-RBZJEDDUSA-N

> <FORMULA>
C17H23NO4

> <MOLECULAR_WEIGHT>
305.374

> <EXACT_MASS>
305.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0020431051951908

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26854883457962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4235434036666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.242167959533525

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444837042780517

> <JCHEM_PKA_STRONGEST_BASIC>
8.842587954522479

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
82.13430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11785

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anisodamine

> <SALTS>
Anisodamine Hydrochloride

$$$$