2313
  -OEChem-10061700233D

 35 37  0     0  0  0  0  0  0999 V2000
   -2.6985   -0.0533   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.9975    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -0.9444   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.3093    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -0.4340    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.5780    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.2699    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.6621   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.3921    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -0.9439    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.6371    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    2.8599   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.8231   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    3.9345   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -0.2150    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -2.2852    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -0.8395   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -2.9099   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341   -1.4011    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -2.1868   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -1.7156   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.9830    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.5174    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    2.5663    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    2.9587   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    4.6739   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    4.8686   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.8298    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -2.8575    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.2776   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -3.9590   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -2.0998   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -1.5103    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -2.6733   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -3.2301   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)

> <INCHI_KEY>
BYFMCKSPFYVMOU-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O3

> <MOLECULAR_WEIGHT>
282.299

> <EXACT_MASS>
282.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.971546777004622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.0592264439999997

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6620244975177956

> <JCHEM_PKA_STRONGEST_BASIC>
0.3456913584526624

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
88.76299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendazac

> <JCHEM_VEBER_RULE>
0

$$$$