YE6
  Mrv0541 02241214182D          

 16 17  0  0  0  0            999 V2000
   -1.5539    1.1866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.9965    0.0000 N   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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08757

> <DATABASE_NAME>
drugbank

> <SMILES>
NNC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)

> <INCHI_KEY>
XQMRHWSGTVEDFG-UHFFFAOYSA-N

> <FORMULA>
C11H9ClN2O2

> <MOLECULAR_WEIGHT>
236.654

> <EXACT_MASS>
236.035255249

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2482703302253031e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.05461156516421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)furan-2-carbohydrazide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7589282233333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.307592593136006

> <JCHEM_PKA_STRONGEST_BASIC>
2.565450661800661

> <JCHEM_POLAR_SURFACE_AREA>
68.26

> <JCHEM_REFRACTIVITY>
61.82990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-chlorophenyl)furan-2-carbohydrazide

$$$$