4369477
  -OEChem-10051720413D

 30 31  0     0  0  0  0  0  0999 V2000
    2.7147    2.0003   -1.8393 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.4353    1.1724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.0910   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -1.8038   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -2.1606   -1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.7430    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535    0.9214    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.6691    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.2632    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -0.5238    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -0.0897   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.4360    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    0.5344   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.5515    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    0.8458    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    0.6797   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -1.2905    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.2328   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.4868    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    2.1340    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -1.4274   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -1.6291    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.2593    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.2394   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.8493    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919    0.6070   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    3.4886    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246    2.8633    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219   -2.7048   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.7179   -0.1700 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  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OOOC1=C(Cl)C=C(NC2=CC=CC=C2C(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)

> <INCHI_KEY>
SNAMTVTZDPUVRA-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl2NO5

> <MOLECULAR_WEIGHT>
330.12

> <EXACT_MASS>
328.985777817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994214514112238

> <JCHEM_AVERAGE_POLARIZABILITY>
29.520254956377535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.345417723

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.785142651735415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87103434788249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.241753159229405

> <JCHEM_POLAR_SURFACE_AREA>
88.02

> <JCHEM_REFRACTIVITY>
76.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$