Mrv1652306031606282D          

 25 28  0  0  0  0            999 V2000
    2.3746   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -2.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -4.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -5.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -5.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -4.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042970

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCN(C)C)=C1\C2=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/b17-10-

> <INCHI_KEY>
VZVRZTZPHOHSCK-YVLHZVERSA-N

> <FORMULA>
C21H21NO2

> <MOLECULAR_WEIGHT>
319.404

> <EXACT_MASS>
319.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70023893215379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(2Z)-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-[(2Z)-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

> <NAME>
oxetorone

> <CAS>
26020-55-3

$$$$