Mrv1909 12231923042D          

 28 29  0  0  0  0            999 V2000
   -0.7105   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.7282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -2.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 28  2  0  0  0  0
  7 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02938

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C2=CC=CC=C2Cl)C(C(=O)OC)=C(C)N=C1COCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClNO6/c1-4-28-20(25)18-15(11-27-10-9-23)22-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,23H,4,9-11H2,1-3H3

> <INCHI_KEY>
GENKLQVQPHBQHA-UHFFFAOYSA-N

> <FORMULA>
C20H22ClNO6

> <MOLECULAR_WEIGHT>
407.85

> <EXACT_MASS>
407.1135651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.543665149056388e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49962797454706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 4-(2-chlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methylpyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.769122093666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120367467039264

> <JCHEM_PKA_STRONGEST_BASIC>
2.815898644126334

> <JCHEM_POLAR_SURFACE_AREA>
94.95

> <JCHEM_REFRACTIVITY>
104.56999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02938

> <NAME>
Levamlodipine M10 metabolite

$$$$