Mrv0541 05061305112D          

 25 29  0  0  0  0            999 V2000
   -0.0679   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -1.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    2.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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 15 14  1  0  0  0  0
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 19 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 21 18  1  0  0  0  0
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 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024383

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1C2N3CCC22C(CC1CC3)N(C(C)=O)C1=C2C=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h5-7,14-15,18,20H,4,8-12H2,1-3H3

> <INCHI_KEY>
KNCZYJAUVPNGON-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O2

> <MOLECULAR_WEIGHT>
340.4592

> <EXACT_MASS>
340.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29316732339114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5-trien-8-yl}ethan-1-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.24758364

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.978745647689552

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
97.8213

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5-trien-8-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
14,19-Dihydroaspidospermatine

$$$$