EI1
  Mrv0541 02241213362D          

 19 21  0  0  0  0            999 V2000
    0.5512   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07712

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2C=C(O)C=CC2=NN1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

> <INCHI_KEY>
XBMVVMYGKMGLJX-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004333888375923107

> <JCHEM_AVERAGE_POLARIZABILITY>
27.52890567320131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.5493444793333326

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565219406006308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391535525737241

> <JCHEM_PKA_STRONGEST_BASIC>
1.401713801438978

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
74.13340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

$$$$