Mrv1652306231722422D          

 24 27  0  0  0  0            999 V2000
    5.1065    4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    3.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695   -1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    1.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.8177    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13463

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC=C1C2=C(COC3=CC=CC=C13)C1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3

> <INCHI_KEY>
VZVRZTZPHOHSCK-UHFFFAOYSA-N

> <FORMULA>
C21H21NO2

> <MOLECULAR_WEIGHT>
319.404

> <EXACT_MASS>
319.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96339281024891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene}propyl)dimethylamine

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9190985990000007

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760688624374618

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
106.96340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene}propyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxetorone

> <SYNONYMS>
Oxetorone

$$$$