134828
  -OEChem-11261818573D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.6358   -0.4629   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    4.8775   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -3.5515   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -1.4826   -0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    0.0493    1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.7581    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    1.3372    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    1.3650    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -0.4890    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.0459    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.0345    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.4570    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    2.5664   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    3.7014   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    3.6455    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.2008    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.3642    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.7063   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -2.8699   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -1.8512    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -2.0409   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -2.2335   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -1.2711    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.2964    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2585    4.5393    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    0.8358    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -3.0185    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.0618   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -3.9090   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.4679   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3721   -3.8285   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 22  1  0  0  0  0
  3 36  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
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 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4/c19-12-6-7-14-13(8-12)16(22-10-15(20)21)17-18(14)9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21)

> <INCHI_KEY>
RBHGJSQCPLSKMB-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4

> <MOLECULAR_WEIGHT>
298.298

> <EXACT_MASS>
298.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.960758041350648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzyl-5-hydroxy-1H-indazol-3-yl)oxy]acetic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.755661122333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.298713448674816

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.414637094698249

> <JCHEM_PKA_STRONGEST_BASIC>
0.2312138282434666

> <JCHEM_POLAR_SURFACE_AREA>
84.58000000000001

> <JCHEM_REFRACTIVITY>
90.74389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-benzyl-5-hydroxyindazol-3-yl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$