4697633
  -OEChem-10051721263D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.6638    0.5278    2.4824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.1285   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.4644   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -1.4922    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -2.2392    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.7543   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    0.1724   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    2.0314   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.6000   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.9341   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.0259    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -0.2467   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -0.5397    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.8123   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.9589   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.0929   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.9267   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7398   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -0.1409   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -0.6613    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.1388   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -1.3994   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.9853    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -2.7489    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -2.9436   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$