10065052
  -OEChem-07171911473D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.8799    0.3314   -2.7113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.7466    2.6351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -1.8011   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    3.1451    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -3.5473    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -1.8770   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.4575   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.4464   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    0.0143    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -1.4138    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.1796   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.9210    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.7851   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    2.2599    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.6918   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.1890   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.2880    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -2.2672   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    0.4582   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.0186    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    0.3543    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.8704    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -1.4398    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    0.5940    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    2.1619   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    3.7326   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.7503   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.0947    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    0.5640    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.8171   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.0242    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -4.1011   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON(C1=CC=C(O)C=C1CC(O)=O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO4/c15-10-2-1-3-11(16)14(10)17(21)12-5-4-9(18)6-8(12)7-13(19)20/h1-6,18,21H,7H2,(H,19,20)

> <INCHI_KEY>
KPXTUWFWKOJDLM-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO4

> <MOLECULAR_WEIGHT>
328.15

> <EXACT_MASS>
327.0065132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.81434848658029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[N-(2,6-dichlorophenyl)hydroxyamino]-5-hydroxyphenyl}acetic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.0507

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.913947908161362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6363027196428814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.37774997660873

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
89.5262

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(3-{[2-(carboxymethyl)phenyl]amino}-2,4-dichloro-6-hydroxyphenyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$