1461
  Mrv0541 02231215302D          

 24 25  0  0  0  0            999 V2000
    2.8876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01461

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

> <INCHI_KEY>
RHUWRJWFHUKVED-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632082803406317

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51338597252774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.722020124666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119935502

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.77010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01461

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimenoxadol

> <SYNONYMS>
Dimenossadolo; Dimenoxadol; Dimenoxadole; Dimenoxadolum

$$$$