Mrv0541 05061305042D          

 22 25  0  0  0  0            999 V2000
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    1.2989   -3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
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 20 15  1  0  0  0  0
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 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024228

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CN(C)C2CC3=CNC4=CC=CC(C2C1OC(C)=O)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3

> <INCHI_KEY>
GJSSYQDXZLZOLR-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2

> <MOLECULAR_WEIGHT>
298.3795

> <EXACT_MASS>
298.168127958

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.777943449907234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.2402231293333337

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.053048852645148

> <JCHEM_PKA_STRONGEST_BASIC>
8.495710975765837

> <JCHEM_POLAR_SURFACE_AREA>
45.33

> <JCHEM_REFRACTIVITY>
85.858

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fumigaclavine A

> <CAS>
6879-59-0

$$$$