D55
  Mrv0541 02241213322D          

 27 28  0  0  0  0            999 V2000
   13.8810    7.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520    6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8810    5.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    6.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7389    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7389    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533    3.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1678    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8823    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5967    4.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0231    5.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8810    6.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 27  9  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07625

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(OCC)C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)

> <INCHI_KEY>
PHTPPZCTHZHCQD-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O4

> <MOLECULAR_WEIGHT>
372.458

> <EXACT_MASS>
372.204907394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947762045095242

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26331463887968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.535591704

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.537661027210849

> <JCHEM_PKA_STRONGEST_BASIC>
9.279739215182824

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
108.51049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

$$$$