14271893
  -OEChem-12231918073D

 37 38  0     0  0  0  0  0  0999 V2000
    1.3803    0.6358   -2.4996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -2.3477   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    0.4906    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    2.5721    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.2914    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    2.6258   -1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -1.6561   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -0.0255    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -1.4084    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.5406   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.8199    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.3100   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -2.1716    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    0.2362   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.1764   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.2800    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -3.6613    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -2.0494    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.9850   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    1.9930   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    2.0964    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.4528    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -2.9832   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    1.1489   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5034   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.0131    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -4.1019    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -4.0774   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -3.9663    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    2.2804   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.4546    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    3.0885    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    0.8211    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    3.5424    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.3322   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -3.1579   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -3.9453   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02940

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$