14271878
  -OEChem-12231918123D

 49 50  0     0  0  0  0  0  0999 V2000
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    3.3109   -0.8329    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.8357   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -1.8814   -1.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    1.8436    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -2.0957    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971   -0.3052   -0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -0.5340   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -2.4427    0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2938    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -0.0667    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.5940    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -1.1655    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    0.8215    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.6243    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.9898    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.2802    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -4.0442    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.4759   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    1.2348    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.8814   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.5434   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    2.3024    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    2.9567    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    3.1604    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838   -0.6619    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    3.6030   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -2.1506   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.4998   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.1430    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -1.8868    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -4.3260    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -4.7251    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.1951   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.7373    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    3.0645   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    2.6242    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    3.7879   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    3.1626    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    3.8403    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.5448    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    0.2401    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    2.9193   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    3.5867   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    4.6137   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -3.1472   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.3867   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -2.1181   -3.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.1956   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
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  9 15  1  0  0  0  0
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 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WYLSEDHKQJBUIA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$