3299
  -OEChem-10051719373D

 39 41  0     1  0  0  0  0  0999 V2000
    3.8502   -3.1805   -1.8660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    3.0093   -0.9230 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    0.0308   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -0.6707    2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    2.0217   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -1.8533    1.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.8334    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.0903   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.3592    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -0.0723   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2418   -2.0803    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.3465    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.8560    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -1.4455   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -3.3880    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254    0.8021   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -2.7602   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -3.7273   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    2.6361   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.9633    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    3.5574   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.8847    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    3.1816    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    0.7443   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -0.2461   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -0.7373   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -2.5357    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.6987   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -4.1656    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -4.7532   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.0225    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    4.5674   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    1.5956    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    3.8997    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    1.4390    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.3073   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368    0.2667   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971   -0.9591   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.8297    0.0536 H   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
  6 27  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
 10 26  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
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$