Mrv2304 07072323052D          

 30 32  0  0  0  0            999 V2000
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   -4.2398    8.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    8.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17965

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC1=CC=C2C3=CC=C(OCCN(CC)CC)C=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3

> <INCHI_KEY>
MPMFCABZENCRHV-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O3

> <MOLECULAR_WEIGHT>
410.558

> <EXACT_MASS>
410.256942963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000000165186094

> <JCHEM_AVERAGE_POLARIZABILITY>
49.854882239837465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-bis[2-(diethylamino)ethoxy]-9H-fluoren-9-one

> <JCHEM_LOGP>
4.255756731333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.485366467486836

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
123.6707

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tilorone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17965

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tilorone

> <SALTS>
Tilorone Hydrochloride

$$$$