3958
  -OEChem-10241721493D

 31 33  0     1  0  0  0  0  0999 V2000
    0.0085    4.6295   -0.6891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.2874    2.3654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.9860   -1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711   -2.7568    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.5243    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.6698   -0.8461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.6924   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.5419   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.6584    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.5007   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -1.7814   -1.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677    1.9286   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -1.7548    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.8659    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    3.1206   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    3.0898    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.8202    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.1279   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.7664    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.0742   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -0.3935    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.9634   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.4472    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.9835   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.8652    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    4.0099    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.1138   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.0123    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.2141   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -0.3522    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630   -2.9186   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)

> <INCHI_KEY>
DIWRORZWFLOCLC-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N2O2

> <MOLECULAR_WEIGHT>
321.158

> <EXACT_MASS>
320.011932988

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.334841156311175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.527325488

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461590649872107

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.606301472079005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.236353065972286

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
82.6992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorazepam

> <JCHEM_VEBER_RULE>
0

$$$$