Mrv1909 06132017242D          

 20 23  0  0  0  0            999 V2000
    0.8325   -0.4203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2487    0.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325    1.0220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0082    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  6  0  0  0
 16  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
  2 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00225

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
ILNSWVUXAPSPEH-PVAVHDDUSA-N

> <FORMULA>
C17H23NO

> <MOLECULAR_WEIGHT>
257.3706

> <EXACT_MASS>
257.177964363

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993971138539959

> <JCHEM_AVERAGE_POLARIZABILITY>
29.673259409479073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.110726413333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.21950278594474

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
77.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00225

> <NAME>
(+)-3-Methoxymorphinan

> <CAS_NUMBER>
1531-23-3

> <UNII>
SH6R750LWZ

$$$$