Mrv0541 09131211492D          

 21 23  0  0  0  0            999 V2000
    0.2388   -2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    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
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    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
    2.1261   -2.7880    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
    3.3643   -2.0748    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
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00358

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1C2CCC(CC1C(=O)OC1=CC=CC=C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO4/c1-20-16(19)14-12(9-10-7-8-13(14)17-10)15(18)21-11-5-3-2-4-6-11/h2-6,10,12-14,17H,7-9H2,1H3

> <INCHI_KEY>
RERBBBLSJAMJFJ-UHFFFAOYSA-N

> <FORMULA>
C16H19NO4

> <MOLECULAR_WEIGHT>
289.3264

> <EXACT_MASS>
289.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972454466350998

> <JCHEM_AVERAGE_POLARIZABILITY>
30.175237858846863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl 3-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.7339623140000002

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.558750871497276

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
75.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00358

> <NAME>
norcocaine

> <UNII>
3SL7BR2M1E

$$$$