11368987
  -OEChem-10051721073D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.0100   -2.5398   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -0.8225    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.0508   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.1337    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -0.4109    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -0.9475    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.1131    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.1304    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.8639   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.1028   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.1031    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.1616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    0.0821   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    0.0824    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.0718   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -2.2086    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    2.9445   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1105   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.1110    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    1.7439   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.0739   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.0743    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -1.7914    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    0.0458   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)N1N=C2C=CC(O)=CC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H

> <INCHI_KEY>
ZNHQDSBJVFFIAK-UHFFFAOYSA-N

> <FORMULA>
C13H9ClN2O2

> <MOLECULAR_WEIGHT>
260.676

> <EXACT_MASS>
260.035255249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005368792971349945

> <JCHEM_AVERAGE_POLARIZABILITY>
25.767592700011665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.146316093333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.4465785473724

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.300474561278891

> <JCHEM_PKA_STRONGEST_BASIC>
0.5794250276194429

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
69.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$