EES
  Mrv0541 02241213362D          

 18 20  0  0  0  0            999 V2000
    0.0654   -1.2170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07708

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07708

> <DRUG_GROUPS>
experimental

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

$$$$