Mrv1909 12231923122D          

 29 30  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
    2.8423   -2.7683    0.0000 O   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
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02941

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C2=CC=CC=C2Cl)C(C(=O)OC)=C(C)N=C1COCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)

> <INCHI_KEY>
WYLSEDHKQJBUIA-UHFFFAOYSA-N

> <FORMULA>
C20H20ClNO7

> <MOLECULAR_WEIGHT>
421.83

> <EXACT_MASS>
421.0928297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998173395714776

> <JCHEM_AVERAGE_POLARIZABILITY>
41.456608940194215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methylpyridin-2-yl]methoxy}acetic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.49654669051571

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3248710720500174

> <JCHEM_PKA_STRONGEST_BASIC>
2.6540943778264054

> <JCHEM_POLAR_SURFACE_AREA>
112.02000000000001

> <JCHEM_REFRACTIVITY>
104.36229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-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>
DBMET02941

> <NAME>
Levamlodipine M12 metabolite

> <UNII>
7DYI36G762

$$$$