45270264
  -OEChem-10051721133D

 47 51  0     0  0  0  0  0  0999 V2000
   -3.4451   -2.9663   -2.2139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.3726    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    2.4974   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.8625    1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -3.2178    0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.5990    1.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -1.9095    0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    0.5501    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.5954    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.2408    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.6855    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.7023    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.1766    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110    1.1771   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.3111    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.8417    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    0.2199   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -1.7916   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    2.4835   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723    0.8560   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    2.8126    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    1.3005   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -0.8986   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -1.9000   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.2225    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.9475    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.4543   -1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    0.6375    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    0.1443   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    0.2359   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.4743    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    0.2742    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    2.1234    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.5886   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    3.2721   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    3.8383    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037    1.5295   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086    0.9923   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -0.9944   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.7970    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    3.1778    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    1.2583    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.3769   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.7085    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -0.1688   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.0056   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.6740    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
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  5  7  1  0  0  0  0
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 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-

> <INCHI_KEY>
SZYREAUDQRVVLV-DAFNUICNSA-N

> <FORMULA>
C23H17FN2O4

> <MOLECULAR_WEIGHT>
404.3905

> <EXACT_MASS>
404.117235247

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.664446814695883

> <JCHEM_AVERAGE_POLARIZABILITY>
40.979369286569245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.9961713013333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.703301291679085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8565757843498356

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
108.24860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$