4037
  -OEChem-10051719263D

 30 31  0     0  0  0  0  0  0999 V2000
    1.3615   -0.4334   -2.4629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    1.1817    2.7219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.5631   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    2.4822   -0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.5398   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    0.3546    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3184    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.2795   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.0974   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.1282   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    0.6217    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.0113    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.6284    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.4393    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.7353    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -0.7606   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.4917    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -2.0452    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.4905   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    1.4643   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.1475    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.0044    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.6437    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141   -0.4155   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.0620   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -0.8448   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -1.7540   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -3.5114    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -2.7168    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    2.4802   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

> <INCHI_KEY>
SBDNJUWAMKYJOX-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO2

> <MOLECULAR_WEIGHT>
296.149

> <EXACT_MASS>
295.016684015

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993881229823232

> <JCHEM_AVERAGE_POLARIZABILITY>
28.439593770242794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
6.092265241333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052354040679607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7869300035975573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627560497331871

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
76.45120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$