2733
  -OEChem-10051719133D

 15 16  0     0  0  0  0  0  0999 V2000
    3.7901    0.8156    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.0498    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.3933    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.6046   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.7522   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.1386   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -1.6655   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.2311   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.2252    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -1.1590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    2.2180    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    2.2107   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -2.7334    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.8571    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00356

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(OC(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

> <INCHI_KEY>
TZFWDZFKRBELIQ-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNO2

> <MOLECULAR_WEIGHT>
169.565

> <EXACT_MASS>
168.993056084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004050300362363701

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93950345990998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9356712949999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390750101816504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1728461730301603

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
41.069

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$