Mrv1718002151821122D          

 29 31  0  0  0  0            999 V2000
   -1.1440    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.0716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    1.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    0.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -1.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    2.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 17 19  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01938

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1OC(OC(=O)C2=CC=CC=C2NC2=CC=CC(Cl)=C2C=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO8/c20-11-5-3-7-13(10(11)8-22)21-12-6-2-1-4-9(12)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h1-8,14-16,18-19,21,23-25,27H

> <INCHI_KEY>
ITMWPWBGEHRYPD-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO8

> <MOLECULAR_WEIGHT>
423.8

> <EXACT_MASS>
423.0720942

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.017958254806445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-2-formylphenyl)amino]benzoate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.885344427333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28102978632269

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21938539400729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7118708312937594

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
100.68779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-2-formylphenyl)amino]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01938

> <NAME>
N-(2-formyl-3-chlorophenyl) anthranilic acid

$$$$