Mrv0541 02241221172D          

 28 32  0  0  0  0            999 V2000
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    0.4346   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0069   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0069   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7214    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5780   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1503   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 10  1  0  0  0  0
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 21 22  1  0  0  0  0
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  9 27  1  6  0  0  0
 10 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM024385

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(C1=C(N2C(C)=O)C(OC)=CC=C1)[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1

> <INCHI_KEY>
ARQOGCYMPUOVHK-ZHHKINOHSA-N

> <FORMULA>
C22H30N2O2

> <MOLECULAR_WEIGHT>
354.4858

> <EXACT_MASS>
354.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1561154690513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5-trien-8-yl]ethan-1-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.783134058666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.855849523264917

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
102.2718

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspidospermine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Aspidospermine

> <CAS>
466-49-9

$$$$