610738
  -OEChem-10261720073D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.0392    0.2265    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    2.3182   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    2.2590   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3418    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    0.5712    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.0891   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.1295   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.3426    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.1943   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.9740   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.7559    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    0.8203    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.6359   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.2964   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.6751    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.3972    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -2.3686    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -1.7297    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.6877   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.3487    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -1.7159   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -1.3301   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.7430    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    2.6813    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    1.7835    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.8969    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.7128   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -2.4918   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.1929    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.0673   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -3.4046    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -2.2707    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   -0.7401    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    3.2538   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C1=C([H])C([H])=C([H])C(=C1C([H])([H])[H])C([H])([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)

> <INCHI_KEY>
QBONJEHEDCBRMZ-UHFFFAOYSA-N

> <FORMULA>
C15H15NO3

> <MOLECULAR_WEIGHT>
257.289

> <EXACT_MASS>
257.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15416620251517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(hydroxymethyl)-2-methylphenyl]amino}benzoic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.116826121333332

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.087168460207451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8836581806635806

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8324166624312888

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
73.6575

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(hydroxymethyl)-2-methylphenyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$