Mrv1909 12231923072D          

 23 24  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
   -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
   -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
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  2  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02940

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)N=C(CO)C(C(O)=O)=C1C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClNO5/c1-8-12(16(22)23-2)13(9-5-3-4-6-10(9)17)14(15(20)21)11(7-19)18-8/h3-6,19H,7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
LVNJJYWFSCGLNZ-UHFFFAOYSA-N

> <FORMULA>
C16H14ClNO5

> <MOLECULAR_WEIGHT>
335.74

> <EXACT_MASS>
335.0560503

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9875476653786406

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22241984345657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-chlorophenyl)-2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methylpyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.099034809335647

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.044618888268873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8244239716893396

> <JCHEM_PKA_STRONGEST_BASIC>
4.55054028389364

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
84.0088

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-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>
DBMET02940

> <NAME>
Levamlodipine M4 metabolite

> <UNII>
S5K9Z6C3HR

$$$$