71354
  -OEChem-10051722523D

 44 46  0     0  0  0  0  0  0999 V2000
    2.5709    0.2004   -0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    1.8153    0.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.5181    0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.4944   -1.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.1440   -1.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -2.1060    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -1.6625   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.1268   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.1996    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -1.0932   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.3530   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -3.3024    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -2.3531   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    1.3932   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -0.1729   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.7965    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -4.0106    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -3.5421    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    1.6213    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    2.6237   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    1.1082    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    3.5877    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    2.0722    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    3.3119    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.8443    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -1.4057   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.2754   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.8220   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -3.6802    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -2.0070   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.0923   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.2464   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.3531   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.7155    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.6149    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.8371    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -4.9386    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3355    2.8488   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.1551    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    4.5529    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0622    4.0626    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    2.7370    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 44  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
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  7 13  2  0  0  0  0
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 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
MTHORRSSURHQPZ-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.38

> <EXACT_MASS>
324.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07410151147616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.5812189346666656

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7635265236872577

> <JCHEM_PKA_STRONGEST_BASIC>
0.7297221755323573

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
102.23840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bindarit

> <JCHEM_VEBER_RULE>
0

$$$$