Mrv0541 07041312032D          

 17 18  0  0  1  0            999 V2000
    0.3683    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0572   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00954

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)[C@@]1(C)CCCC[C@@H]1CN

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO/c1-15(9-4-3-6-13(15)11-16)12-7-5-8-14(10-12)17-2/h5,7-8,10,13H,3-4,6,9,11,16H2,1-2H3/t13-,15-/m1/s1

> <INCHI_KEY>
ZEXALIOABWHLJM-UKRRQHHQSA-N

> <FORMULA>
C15H23NO

> <MOLECULAR_WEIGHT>
233.3492

> <EXACT_MASS>
233.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990974775627648

> <JCHEM_AVERAGE_POLARIZABILITY>
27.72439077183271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S)-2-(3-methoxyphenyl)-2-methylcyclohexyl]methanamine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.052023326333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.044149854255876

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
71.24569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00954

> <NAME>
N,N-didesmethyltramadol

$$$$