93250
  -OEChem-10261720083D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.8913   -4.7911   -0.3351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    0.9635    2.0613 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    2.0691    1.5915 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.0555    2.0938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    1.7807   -1.4780 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    2.5928   -1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    0.4240   -0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.3453   -1.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.8020   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.8643   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    0.3571   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5254   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.5038   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    1.2662   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -2.0072   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.1026   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.4691    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    0.8786    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -3.2311   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -3.2802   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.1856   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.1463    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    1.2885    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -0.0434    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    0.6740    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3589   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.3286   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102    0.3283   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    2.0677   -3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -2.0636   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.1533   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -4.1396   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.6826    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    1.8474    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.5150    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    0.7557    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  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 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(C=CC=C1)C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

> <INCHI_KEY>
YFSXBSRGIRSXAD-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF4N2O

> <MOLECULAR_WEIGHT>
370.73

> <EXACT_MASS>
370.0496033

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.852927970184275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.173884740666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.878327983697734

> <JCHEM_PKA_STRONGEST_BASIC>
1.4268095717804419

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.47840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoquazepam

> <JCHEM_VEBER_RULE>
1

$$$$