Mrv0541 02271201042D          
 
 19 22  0  0  1  0            999 V2000
   20.5481  -11.8974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5516  -11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2641  -12.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1382  -11.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -12.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2714  -10.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466  -10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9800  -11.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2641  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6816  -11.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836  -11.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2786   -9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8539   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6924  -12.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5481  -13.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5698   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1414   -9.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4219   -9.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022051

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C[C@@H]3NCC[C@]22CCCC[C@H]32)C=C1

> <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_AVERAGE_POLARIZABILITY>
29.606283549365315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.110726413333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.21950278594474

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
77.26850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Methoxymorphinan

> <CAS>
1531-25-5

$$$$