1545
  Mrv0541 02231215332D          

 25 27  0  0  1  0            999 V2000
    2.5467   -2.7925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.8983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01545

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)

> <INCHI_KEY>
CUCHJCMWNFEYOM-UHFFFAOYSA-N

> <FORMULA>
C18H14ClFN2O3

> <MOLECULAR_WEIGHT>
360.767

> <EXACT_MASS>
360.067698236

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032356533421537014

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02558852128239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.8517424769999993

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.557461651926513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.488630388682616

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4348767610347022

> <JCHEM_POLAR_SURFACE_AREA>
67.76

> <JCHEM_REFRACTIVITY>
92.41020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01545

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ethyl loflazepate

> <SYNONYMS>
Ethyl fluclozepate; Ethyl loflazepate; Ethylis loflazepas; Loflazepate d'ethyle; Loflazepato de etilo

> <INTERNATIONAL_BRANDS>
Azutolem; Bigson; Medetax; Meilax; Ronlax; Sukarnase; Victan

$$$$