9842299
  -OEChem-10261720013D

 37 38  0     0  0  0  0  0  0999 V2000
    1.2741   -1.1539   -2.3454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.1757    2.7404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3909    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.4786   -1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -2.6804   -0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.5851   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4956   -1.9594    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.1746    0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    1.9854    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.5204    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.0785    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    3.3182    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.5468    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    2.3881   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    4.1857   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    3.7207   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.2029   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.6153    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    0.3740   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -1.9182   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.3309    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -1.9821   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -1.1208   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -1.9135    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.6737    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    0.3378    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.4514    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    3.6949    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    2.0542   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    5.2233   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    4.3964   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -2.4275   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.3870    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -1.8151   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.4163   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -3.0658   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8978   -3.1115   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C([H])([H])OC(=O)C([H])([H])C1=C(N([H])C2=C(Cl)C([H])=C(O)C([H])=C2Cl)C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)

> <INCHI_KEY>
BTDFYMBLEDMWOK-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO5

> <MOLECULAR_WEIGHT>
370.18

> <EXACT_MASS>
369.0170779

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11011850256884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.579321276

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.611491284555285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4330975832977533

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5864355513353939

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
88.296

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$