Mrv0541 09131211442D          

 23 25  0  0  0  0            999 V2000
   -0.5733   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3657   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  7  2  0  0  0  0
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 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00645

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3

> <INCHI_KEY>
NMPOSNRHZIWLLL-UHFFFAOYSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9833557085726775

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98370549474802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6389159636666655

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.771445331978661

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
85.90899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00645

> <NAME>
Cocaethylene

> <UNII>
FJO3071W5Y

$$$$