Mrv0541 09061400162D          

 21 23  0  0  0  0            999 V2000
    7.3590    3.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 O   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 15  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004090

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

> <INCHI_KEY>
RKUNBYITZUJHSG-UHFFFAOYSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.3694

> <EXACT_MASS>
289.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.967119658304433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
()-hyoscyamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004090

> <GENERIC_NAME>
Atropine

$$$$