Mrv0541 06251410322D          

 24 25  0  0  0  0            999 V2000
    3.6019   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09023

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
IVQOFBKHQCTVQV-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>
0.989026244053258

> <JCHEM_AVERAGE_POLARIZABILITY>
36.653485492159106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4357015756666662

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053893137562184

> <JCHEM_PKA_STRONGEST_BASIC>
8.958430015210082

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
95.7675

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09023

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Benactyzine

> <SYNONYMS>
Benactyzine

> <INTERNATIONAL_BRANDS>
Cedad; Cevanol; Deprol; Lucidil; Morcain; Nutinal; Parasan; Phebex; Phobex; Suavitil

$$$$