89657
  -OEChem-11042214293D

 31 33  0     0  0  0  0  0  0999 V2000
    0.4052   -4.4316    0.8894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.9498    0.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    3.0731   -0.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    0.6409    0.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.8265   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.4649    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -0.3635   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.9664    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    2.1726    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    0.3586   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -1.7528    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.0839   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.5359   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -2.8978    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.6560   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    1.1045    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -2.7915   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -0.9287   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.8316    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.1851   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.4623    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    3.1709    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.7266   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -1.8745    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -1.4740   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -1.2141   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.8601    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -3.6683   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.7096   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    1.4009    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -0.3972   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(NC(=O)CC(=O)N2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)

> <INCHI_KEY>
RRTVVRIFVKKTJK-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O2

> <MOLECULAR_WEIGHT>
286.713

> <EXACT_MASS>
286.050905313

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6022897436580718e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
28.049101322399068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.690309904666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.847642760346718

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.795258161220515

> <JCHEM_PKA_STRONGEST_BASIC>
-7.138654004608036

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
77.18270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norclobazam

> <JCHEM_VEBER_RULE>
0

$$$$