4044
  -OEChem-10051719233D

 33 34  0     0  0  0  0  0  0999 V2000
    3.6687    2.2790   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    2.2850   -1.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    0.3523    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.6045    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.0574   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.1814    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.3487    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -1.1458   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -0.9053   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    1.7720    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.5687   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.2809   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8633    0.8752    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.6881    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.4290   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.3979    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -1.7684    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.6789   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.3527    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -1.6681   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -1.2479   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.6327    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    2.6869    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.9245    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -2.4113   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7998    0.5102    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.6972    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.9518    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.1995    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    0.0269   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -3.4393    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -2.3220    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    3.2200   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

> <INCHI_KEY>
HYYBABOKPJLUIN-UHFFFAOYSA-N

> <FORMULA>
C15H15NO2

> <MOLECULAR_WEIGHT>
241.2851

> <EXACT_MASS>
241.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99923210671533

> <JCHEM_AVERAGE_POLARIZABILITY>
26.22289356877856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,3-dimethylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.397597278000001

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769903367226913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.885850840462833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5789079095168426

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
71.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$